# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1914954'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H170 N4 O36 Ti10'
_chemical_formula_sum            'C82 H170 N4 O36 Ti10'
_chemical_formula_weight         2266.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.9245(2)
_cell_length_b                   23.0505(6)
_cell_length_c                   23.9209(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.241(2)
_cell_angle_gamma                90
_cell_volume                     6019.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8489
_cell_measurement_theta_min      3.6810
_cell_measurement_theta_max      74.1030

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.528
_oxdiff_exptl_absorpt_empirical_full_max 1.926
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            25032
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.698
_diffrn_reflns_theta_max         74.332
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11931
_reflns_number_gt                8166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²+0.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11931
_refine_ls_number_parameters     595
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2353
_refine_ls_wR_factor_gt          0.2097
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti3 Ti 0.44274(6) 0.31831(3) 0.65786(3) 0.05142(19) Uani 1 1 d . . . . .
Ti2 Ti 0.19673(6) 0.38619(4) 0.66473(3) 0.0603(2) Uani 1 1 d . . . . .
Ti1 Ti 0.40157(7) 0.44775(4) 0.73885(4) 0.0666(2) Uani 1 1 d . . . . .
Ti4 Ti 0.26160(8) 0.26691(4) 0.56632(4) 0.0725(3) Uani 1 1 d . . . . .
Ti5 Ti 0.52307(10) 0.21238(4) 0.55146(4) 0.0827(3) Uani 1 1 d . U . . .
O6 O 0.3618(2) 0.37724(12) 0.70104(11) 0.0547(6) Uani 1 1 d . . . . .
O12 O 0.4753(2) 0.38181(12) 0.59939(12) 0.0595(7) Uani 1 1 d . . . . .
O11 O 0.3013(2) 0.43324(13) 0.60158(12) 0.0623(7) Uani 1 1 d . . . . .
O7 O 0.2603(2) 0.31796(13) 0.62865(12) 0.0606(7) Uani 1 1 d . . . . .
O00A O 0.4504(3) 0.26568(13) 0.71174(13) 0.0686(7) Uani 1 1 d . . . . .
O5 O 0.2326(3) 0.46173(16) 0.70886(15) 0.0772(9) Uani 1 1 d . U . . .
O8 O 0.4268(3) 0.26325(14) 0.59382(13) 0.0682(7) Uani 1 1 d . . . . .
O10 O 0.0641(3) 0.40756(16) 0.62299(14) 0.0763(9) Uani 1 1 d . . . . .
O00E O 0.1157(2) 0.35148(17) 0.72011(14) 0.0795(10) Uani 1 1 d . . . . .
O2 O 0.6491(3) 0.23915(17) 0.60567(17) 0.0860(10) Uani 1 1 d . . . . .
N1 N 0.5922(3) 0.36982(17) 0.70241(17) 0.0656(9) Uani 1 1 d . . . . .
N2 N 0.6321(3) 0.28724(16) 0.63722(16) 0.0652(9) Uani 1 1 d . . . . .
O9 O 0.3523(4) 0.20743(19) 0.51819(17) 0.0989(12) Uani 1 1 d . U . . .
O1 O 0.5666(3) 0.41683(18) 0.7324(2) 0.1022(14) Uani 1 1 d . . . . .
O14 O 0.1402(4) 0.21846(18) 0.5835(2) 0.1006(13) Uani 1 1 d . . . . .
O13 O 0.2086(5) 0.31155(19) 0.50928(17) 0.1037(13) Uani 1 1 d . . . . .
O4 O 0.3850(4) 0.4423(2) 0.81175(17) 0.1046(13) Uani 1 1 d . . . . .
C24 C 0.4555(3) 0.46353(17) 0.54099(16) 0.0525(8) Uani 1 1 d . . . . .
O3 O 0.4592(4) 0.51823(19) 0.7255(3) 0.1234(17) Uani 1 1 d . U . . .
C25 C 0.5723(4) 0.45578(19) 0.52181(19) 0.0620(10) Uani 1 1 d . . . . .
H25 H 0.6213 0.4261 0.5365 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4058(3) 0.42371(17) 0.58406(16) 0.0541(8) Uani 1 1 d . . . . .
C3 C 0.7071(4) 0.3573(2) 0.6974(2) 0.0769(13) Uani 1 1 d . . . . .
C26 C 0.6164(3) 0.49171(19) 0.48120(18) 0.0604(10) Uani 1 1 d . . . . .
H26 H 0.6950 0.4860 0.4686 0.072 Uiso 1 1 calc R U . . .
O16 O 0.6023(5) 0.2365(3) 0.4925(2) 0.139(2) Uani 1 1 d . . . . .
O15 O 0.5507(5) 0.1385(2) 0.5653(3) 0.1310(17) Uani 1 1 d . U . . .
C1 C 0.7293(4) 0.3078(2) 0.6627(2) 0.0717(12) Uani 1 1 d . . . . .
C30 C 0.0099(5) 0.4287(3) 0.5723(3) 0.102(2) Uani 1 1 d . . . . .
H30 H 0.0747 0.4404 0.5474 0.122 Uiso 1 1 calc R U . . .
C4 C 0.8076(5) 0.3922(4) 0.7258(4) 0.138(3) Uani 1 1 d . . . . .
H4A H 0.8856 0.3761 0.7170 0.208 Uiso 1 1 calc R U . . .
H4B H 0.8029 0.4316 0.7129 0.208 Uiso 1 1 calc R U . . .
H4C H 0.7986 0.3912 0.7655 0.208 Uiso 1 1 calc R U . . .
C36 C 0.1515(5) 0.3262(3) 0.7724(2) 0.101(2) Uani 1 1 d . . . . .
H36 H 0.2407 0.3299 0.7770 0.122 Uiso 1 1 calc R U . . .
C2 C 0.8550(5) 0.2816(3) 0.6579(3) 0.105(2) Uani 1 1 d . . . . .
H2A H 0.9135 0.3036 0.6801 0.158 Uiso 1 1 calc R U . . .
H2B H 0.8542 0.2423 0.6711 0.158 Uiso 1 1 calc R U . . .
H2C H 0.8775 0.2822 0.6195 0.158 Uiso 1 1 calc R U . . .
C17 C 0.2325(9) 0.3551(4) 0.4696(3) 0.125(3) Uani 1 1 d . . . . .
H17 H 0.2247 0.3932 0.4873 0.151 Uiso 1 1 calc R U . . .
C14 C 0.1034(6) 0.1811(3) 0.6251(4) 0.118(2) Uani 1 1 d . . . . .
H14 H 0.0673 0.2047 0.6543 0.142 Uiso 1 1 calc R U . . .
C20 C 0.4943(11) 0.2354(4) 0.7590(3) 0.154(4) Uani 1 1 d . . . . .
H20 H 0.4190 0.2135 0.7649 0.184 Uiso 1 1 calc R U . . .
C33 C 0.1631(8) 0.5146(4) 0.7110(4) 0.130(2) Uani 1 1 d D U . . .
H33 H 0.0914 0.4977 0.6912 0.155 Uiso 1 1 calc R U . . .
C31 C -0.0664(9) 0.3838(5) 0.5445(4) 0.152(4) Uani 1 1 d . . . . .
H31A H -0.1022 0.3990 0.5103 0.229 Uiso 1 1 calc R U . . .
H31B H -0.0166 0.3508 0.5364 0.229 Uiso 1 1 calc R U . . .
H31C H -0.1302 0.3723 0.5687 0.229 Uiso 1 1 calc R U . . .
C18 C 0.3626(10) 0.3478(5) 0.4512(4) 0.152(4) Uani 1 1 d . . . . .
H18A H 0.3804 0.3771 0.4242 0.228 Uiso 1 1 calc R U . . .
H18B H 0.4184 0.3515 0.4830 0.228 Uiso 1 1 calc R U . . .
H18C H 0.3717 0.3101 0.4347 0.228 Uiso 1 1 calc R U . . .
C11 C 0.2938(10) 0.1724(5) 0.4740(4) 0.153(3) Uani 1 1 d D U . . .
H11 H 0.2118 0.1879 0.4650 0.184 Uiso 1 1 calc R U . . .
C5 C 0.7086(11) 0.2667(7) 0.4759(5) 0.185(5) Uani 1 1 d . . . . .
H5 H 0.7409 0.2860 0.5098 0.221 Uiso 1 1 calc R U . . .
C38 C 0.0945(10) 0.3621(6) 0.8189(3) 0.177(5) Uani 1 1 d . . . . .
H38A H 0.1177 0.3458 0.8547 0.266 Uiso 1 1 calc R U . . .
H38B H 0.1234 0.4014 0.8172 0.266 Uiso 1 1 calc R U . . .
H38C H 0.0069 0.3616 0.8139 0.266 Uiso 1 1 calc R U . . .
C34 C 0.1853(8) 0.5555(3) 0.6670(4) 0.144(3) Uani 1 1 d . U . . .
H34A H 0.2294 0.5368 0.6381 0.216 Uiso 1 1 calc R U . . .
H34B H 0.1085 0.5697 0.6517 0.216 Uiso 1 1 calc R U . . .
H34C H 0.2328 0.5874 0.6820 0.216 Uiso 1 1 calc R U . . .
C15 C 0.2124(8) 0.1503(4) 0.6513(4) 0.143(3) Uani 1 1 d . . . . .
H15A H 0.1859 0.1246 0.6800 0.215 Uiso 1 1 calc R U . . .
H15B H 0.2525 0.1284 0.6232 0.215 Uiso 1 1 calc R U . . .
H15C H 0.2685 0.1783 0.6674 0.215 Uiso 1 1 calc R U . . .
C19 C 0.1365(12) 0.3499(5) 0.4224(3) 0.179(5) Uani 1 1 d . . . . .
H19A H 0.1505 0.3790 0.3947 0.269 Uiso 1 1 calc R U . . .
H19B H 0.1415 0.3121 0.4056 0.269 Uiso 1 1 calc R U . . .
H19C H 0.0565 0.3551 0.4369 0.269 Uiso 1 1 calc R U . . .
C28 C 0.5485(10) 0.5542(4) 0.7024(6) 0.173(3) Uani 1 1 d D U . . .
H28 H 0.6041 0.5474 0.7349 0.207 Uiso 1 1 calc R U . . .
C16 C 0.0079(9) 0.1410(4) 0.6033(6) 0.190(5) Uani 1 1 d . . . . .
H16A H -0.0162 0.1156 0.6327 0.285 Uiso 1 1 calc R U . . .
H16B H -0.0618 0.1629 0.5896 0.285 Uiso 1 1 calc R U . . .
H16C H 0.0395 0.1185 0.5733 0.285 Uiso 1 1 calc R U . . .
C32 C -0.0702(10) 0.4805(5) 0.5835(5) 0.190(5) Uani 1 1 d . . . . .
H32A H -0.1064 0.4944 0.5488 0.286 Uiso 1 1 calc R U . . .
H32B H -0.1338 0.4693 0.6079 0.286 Uiso 1 1 calc R U . . .
H32C H -0.0215 0.5107 0.6008 0.286 Uiso 1 1 calc R U . . .
C39 C 0.4221(12) 0.4582(8) 0.8642(4) 0.220(7) Uani 1 1 d . U . . .
C6 C 0.6933(12) 0.3099(6) 0.4373(5) 0.191(5) Uani 1 1 d . . . . .
H6A H 0.7714 0.3265 0.4297 0.286 Uiso 1 1 calc R U . . .
H6B H 0.6570 0.2942 0.4033 0.286 Uiso 1 1 calc R U . . .
H6C H 0.6407 0.3392 0.4516 0.286 Uiso 1 1 calc R U . . .
C22 C 0.4934(15) 0.2673(7) 0.8092(4) 0.253(9) Uani 1 1 d . . . . .
H22A H 0.4340 0.2979 0.8055 0.380 Uiso 1 1 calc R U . . .
H22B H 0.4724 0.2421 0.8393 0.380 Uiso 1 1 calc R U . . .
H22C H 0.5730 0.2837 0.8169 0.380 Uiso 1 1 calc R U . . .
C37 C 0.1225(13) 0.2643(4) 0.7704(4) 0.192(6) Uani 1 1 d . . . . .
H37A H 0.1463 0.2467 0.8056 0.288 Uiso 1 1 calc R U . . .
H37B H 0.0360 0.2593 0.7634 0.288 Uiso 1 1 calc R U . . .
H37C H 0.1662 0.2463 0.7410 0.288 Uiso 1 1 calc R U . . .
C21 C 0.5676(15) 0.1874(5) 0.7472(5) 0.249(8) Uani 1 1 d . . . . .
H21A H 0.5940 0.1690 0.7816 0.373 Uiso 1 1 calc R U . . .
H21B H 0.5212 0.1603 0.7244 0.373 Uiso 1 1 calc R U . . .
H21C H 0.6378 0.2000 0.7276 0.373 Uiso 1 1 calc R U . . .
C8 C 0.6298(12) 0.0930(4) 0.5886(7) 0.190(3) Uani 1 1 d D U . . .
H8 H 0.6899 0.1059 0.6174 0.228 Uiso 1 1 calc R U . . .
C7 C 0.7985(13) 0.2222(7) 0.4637(7) 0.245(8) Uani 1 1 d . . . . .
H7A H 0.8018 0.1941 0.4934 0.368 Uiso 1 1 calc R U . . .
H7B H 0.7753 0.2033 0.4292 0.368 Uiso 1 1 calc R U . . .
H7C H 0.8776 0.2398 0.4606 0.368 Uiso 1 1 calc R U . . .
C41 C 0.5420(15) 0.4514(9) 0.8796(7) 0.295(11) Uani 1 1 d . . . . .
H41A H 0.5556 0.4643 0.9175 0.443 Uiso 1 1 calc R U . . .
H41B H 0.5639 0.4112 0.8769 0.443 Uiso 1 1 calc R U . . .
H41C H 0.5914 0.4740 0.8554 0.443 Uiso 1 1 calc R U . . .
C40 C 0.3293(15) 0.4686(7) 0.9038(5) 0.252(8) Uani 1 1 d . U . . .
H40A H 0.3672 0.4794 0.9391 0.379 Uiso 1 1 calc R U . . .
H40B H 0.2766 0.4993 0.8904 0.379 Uiso 1 1 calc R U . . .
H40C H 0.2820 0.4339 0.9083 0.379 Uiso 1 1 calc R U . . .
C29 C 0.5310(15) 0.6146(5) 0.7196(7) 0.255(6) Uani 1 1 d D U . . .
H29A H 0.5924 0.6386 0.7036 0.383 Uiso 1 1 calc R U . . .
H29B H 0.4512 0.6276 0.7069 0.383 Uiso 1 1 calc R U . . .
H29C H 0.5380 0.6172 0.7597 0.383 Uiso 1 1 calc R U . . .
C12 C 0.3679(13) 0.1763(7) 0.4246(5) 0.239(6) Uani 1 1 d D U . . .
H12A H 0.3308 0.1535 0.3950 0.358 Uiso 1 1 calc R U . . .
H12B H 0.3728 0.2160 0.4129 0.358 Uiso 1 1 calc R U . . .
H12C H 0.4488 0.1619 0.4336 0.358 Uiso 1 1 calc R U . . .
C35 C 0.1026(14) 0.5190(6) 0.7631(5) 0.245(6) Uani 1 1 d D U . . .
H35A H 0.0568 0.5546 0.7637 0.367 Uiso 1 1 calc R U . . .
H35B H 0.0481 0.4868 0.7668 0.367 Uiso 1 1 calc R U . . .
H35C H 0.1626 0.5188 0.7935 0.367 Uiso 1 1 calc R U . . .
C13 C 0.2827(16) 0.1103(6) 0.4937(6) 0.245(6) Uani 1 1 d . U . . .
H13A H 0.2441 0.0874 0.4645 0.367 Uiso 1 1 calc R U . . .
H13B H 0.3628 0.0951 0.5027 0.367 Uiso 1 1 calc R U . . .
H13C H 0.2341 0.1091 0.5262 0.367 Uiso 1 1 calc R U . . .
C9 C 0.6789(17) 0.0641(6) 0.5438(8) 0.271(7) Uani 1 1 d . U . . .
H9A H 0.7319 0.0336 0.5575 0.406 Uiso 1 1 calc R U . . .
H9B H 0.6138 0.0478 0.5207 0.406 Uiso 1 1 calc R U . . .
H9C H 0.7250 0.0909 0.5222 0.406 Uiso 1 1 calc R U . . .
C27 C 0.6371(14) 0.5294(6) 0.6654(7) 0.250(6) Uani 1 1 d D U . . .
H27A H 0.6912 0.5593 0.6533 0.375 Uiso 1 1 calc R U . . .
H27B H 0.6838 0.5000 0.6851 0.375 Uiso 1 1 calc R U . . .
H27C H 0.5949 0.5125 0.6334 0.375 Uiso 1 1 calc R U . . .
C10 C 0.5476(16) 0.0457(6) 0.6062(9) 0.285(7) Uani 1 1 d D U . . .
H10A H 0.5039 0.0581 0.6381 0.428 Uiso 1 1 calc R U . . .
H10B H 0.4903 0.0365 0.5761 0.428 Uiso 1 1 calc R U . . .
H10C H 0.5954 0.0119 0.6158 0.428 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
Ti3 O00A 1.770(3) . ?
Ti3 O6 1.940(3) . ?
Ti3 O8 1.992(3) . ?
Ti3 O12 2.065(3) . ?
Ti3 O7 2.087(3) . ?
Ti3 N1 2.253(4) . ?
Ti3 N2 2.262(4) . ?
Ti3 Ti2 3.1196(10) . ?
Ti3 Ti4 3.1266(11) . ?
Ti2 O10 1.796(3) . ?
Ti2 O00E 1.809(3) . ?
Ti2 O7 1.936(3) . ?
Ti2 O6 1.981(2) . ?
Ti2 O5 2.066(4) . ?
Ti2 O11 2.213(3) . ?
Ti2 Ti1 3.1392(11) . ?
Ti1 O4 1.765(4) . ?
Ti1 O3 1.776(4) . ?
Ti1 O6 1.902(3) . ?
Ti1 O1 1.951(3) . ?
Ti1 O5 1.981(3) . ?
Ti4 O13 1.787(4) . ?
Ti4 O14 1.794(4) . ?
Ti4 O8 1.899(3) . ?
Ti4 O7 1.900(3) . ?
Ti4 O9 2.068(4) . ?
Ti4 Ti5 3.1536(14) . ?
Ti5 O15 1.759(5) . ?
Ti5 O16 1.772(5) . ?
Ti5 O8 1.895(3) . ?
Ti5 O2 1.954(4) . ?
Ti5 O9 2.003(4) . ?
O12 C23 1.273(5) . ?
O11 C23 1.251(5) . ?
O00A C20 1.397(7) . ?
O5 C33 1.437(7) . ?
O10 C30 1.415(6) . ?
O00E C36 1.421(6) . ?
O2 N2 1.358(5) . ?
N1 C3 1.298(6) . ?
N1 O1 1.336(5) . ?
N2 C1 1.294(6) . ?
O9 C11 1.457(8) . ?
O14 C14 1.389(8) . ?
O13 C17 1.413(8) . ?
O4 C39 1.354(9) . ?
C24 C25 1.384(5) . ?
C24 C26 1.390(5) 3_666 ?
C24 C23 1.497(5) . ?
O3 C28 1.410(10) . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C3 C1 1.438(7) . ?
C3 C4 1.501(7) . ?
C26 C24 1.390(5) 3_666 ?
C26 H26 0.9300 . ?
O16 C5 1.424(11) . ?
O15 C8 1.456(13) . ?
C1 C2 1.509(6) . ?
C30 C31 1.472(11) . ?
C30 C32 1.510(12) . ?
C30 H30 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C36 C37 1.463(11) . ?
C36 C38 1.537(12) . ?
C36 H36 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 C18 1.514(13) . ?
C17 C19 1.516(11) . ?
C17 H17 0.9800 . ?
C14 C16 1.474(11) . ?
C14 C15 1.501(10) . ?
C14 H14 0.9800 . ?
C20 C21 1.400(13) . ?
C20 C22 1.410(14) . ?
C20 H20 0.9800 . ?
C33 C35 1.437(8) . ?
C33 C34 1.441(11) . ?
C33 H33 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 C12 1.461(8) . ?
C11 C13 1.513(16) . ?
C11 H11 0.9800 . ?
C5 C6 1.363(16) . ?
C5 C7 1.458(17) . ?
C5 H5 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 C27 1.453(9) . ?
C28 C29 1.467(8) . ?
C28 H28 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C39 C41 1.355(17) . ?
C39 C40 1.434(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 C9 1.387(17) . ?
C8 C10 1.483(9) . ?
C8 H8 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
O00A Ti3 O6 95.85(14) . . ?
O00A Ti3 O8 97.09(15) . . ?
O6 Ti3 O8 145.85(12) . . ?
O00A Ti3 O12 167.10(13) . . ?
O6 Ti3 O12 87.62(12) . . ?
O8 Ti3 O12 86.73(13) . . ?
O00A Ti3 O7 104.99(13) . . ?
O6 Ti3 O7 74.43(11) . . ?
O8 Ti3 O7 71.73(13) . . ?
O12 Ti3 O7 87.90(11) . . ?
O00A Ti3 N1 90.23(15) . . ?
O6 Ti3 N1 73.53(12) . . ?
O8 Ti3 N1 137.68(13) . . ?
O12 Ti3 N1 78.81(13) . . ?
O7 Ti3 N1 145.67(13) . . ?
O00A Ti3 N2 85.65(14) . . ?
O6 Ti3 N2 141.05(13) . . ?
O8 Ti3 N2 71.54(14) . . ?
O12 Ti3 N2 83.88(12) . . ?
O7 Ti3 N2 142.72(14) . . ?
N1 Ti3 N2 67.54(14) . . ?
O00A Ti3 Ti2 108.78(11) . . ?
O6 Ti3 Ti2 37.76(7) . . ?
O8 Ti3 Ti2 108.10(9) . . ?
O12 Ti3 Ti2 81.47(8) . . ?
O7 Ti3 Ti2 37.42(9) . . ?
N1 Ti3 Ti2 108.71(10) . . ?
N2 Ti3 Ti2 165.34(10) . . ?
O00A Ti3 Ti4 105.12(11) . . ?
O6 Ti3 Ti4 110.42(8) . . ?
O8 Ti3 Ti4 35.52(9) . . ?
O12 Ti3 Ti4 85.14(9) . . ?
O7 Ti3 Ti4 36.27(9) . . ?
N1 Ti3 Ti4 163.37(11) . . ?
N2 Ti3 Ti4 106.64(11) . . ?
Ti2 Ti3 Ti4 72.78(3) . . ?
O10 Ti2 O00E 96.94(14) . . ?
O10 Ti2 O7 105.69(15) . . ?
O00E Ti2 O7 99.30(16) . . ?
O10 Ti2 O6 166.61(13) . . ?
O00E Ti2 O6 95.51(12) . . ?
O7 Ti2 O6 76.99(11) . . ?
O10 Ti2 O5 100.69(16) . . ?
O00E Ti2 O5 94.98(17) . . ?
O7 Ti2 O5 148.07(12) . . ?
O6 Ti2 O5 73.30(12) . . ?
O10 Ti2 O11 85.01(12) . . ?
O00E Ti2 O11 175.80(16) . . ?
O7 Ti2 O11 83.70(12) . . ?
O6 Ti2 O11 82.25(11) . . ?
O5 Ti2 O11 80.98(13) . . ?
O10 Ti2 Ti3 141.84(13) . . ?
O00E Ti2 Ti3 105.32(11) . . ?
O7 Ti2 Ti3 40.93(8) . . ?
O6 Ti2 Ti3 36.85(8) . . ?
O5 Ti2 Ti3 107.65(9) . . ?
O11 Ti2 Ti3 75.00(7) . . ?
O10 Ti2 Ti1 137.03(13) . . ?
O00E Ti2 Ti1 98.33(12) . . ?
O7 Ti2 Ti1 111.04(8) . . ?
O6 Ti2 Ti1 35.22(8) . . ?
O5 Ti2 Ti1 38.16(8) . . ?
O11 Ti2 Ti1 77.78(8) . . ?
Ti3 Ti2 Ti1 70.12(2) . . ?
O4 Ti1 O3 107.1(3) . . ?
O4 Ti1 O6 112.23(19) . . ?
O3 Ti1 O6 140.5(2) . . ?
O4 Ti1 O1 100.5(2) . . ?
O3 Ti1 O1 89.1(2) . . ?
O6 Ti1 O1 81.10(13) . . ?
O4 Ti1 O5 103.85(17) . . ?
O3 Ti1 O5 96.8(2) . . ?
O6 Ti1 O5 76.95(13) . . ?
O1 Ti1 O5 151.93(17) . . ?
O4 Ti1 Ti2 115.30(16) . . ?
O3 Ti1 Ti2 124.2(2) . . ?
O6 Ti1 Ti2 36.92(7) . . ?
O1 Ti1 Ti2 115.54(11) . . ?
O5 Ti1 Ti2 40.11(11) . . ?
O13 Ti4 O14 108.2(2) . . ?
O13 Ti4 O8 124.4(2) . . ?
O14 Ti4 O8 126.50(17) . . ?
O13 Ti4 O7 103.31(17) . . ?
O14 Ti4 O7 100.25(18) . . ?
O8 Ti4 O7 78.00(13) . . ?
O13 Ti4 O9 96.0(2) . . ?
O14 Ti4 O9 95.1(2) . . ?
O8 Ti4 O9 72.16(15) . . ?
O7 Ti4 O9 150.01(15) . . ?
O13 Ti4 Ti3 119.58(15) . . ?
O14 Ti4 Ti3 121.97(16) . . ?
O8 Ti4 Ti3 37.55(9) . . ?
O7 Ti4 Ti3 40.52(8) . . ?
O9 Ti4 Ti3 109.71(12) . . ?
O13 Ti4 Ti5 114.27(18) . . ?
O14 Ti4 Ti5 117.31(15) . . ?
O8 Ti4 Ti5 33.73(10) . . ?
O7 Ti4 Ti5 111.73(9) . . ?
O9 Ti4 Ti5 38.47(12) . . ?
Ti3 Ti4 Ti5 71.26(3) . . ?
O15 Ti5 O16 111.6(3) . . ?
O15 Ti5 O8 126.4(2) . . ?
O16 Ti5 O8 121.9(3) . . ?
O15 Ti5 O2 94.0(2) . . ?
O16 Ti5 O2 94.3(2) . . ?
O8 Ti5 O2 80.85(14) . . ?
O15 Ti5 O9 99.8(2) . . ?
O16 Ti5 O9 100.3(2) . . ?
O8 Ti5 O9 73.74(15) . . ?
O2 Ti5 O9 154.54(16) . . ?
O15 Ti5 Ti4 121.0(2) . . ?
O16 Ti5 Ti4 115.9(2) . . ?
O8 Ti5 Ti4 33.81(9) . . ?
O2 Ti5 Ti4 114.65(11) . . ?
O9 Ti5 Ti4 39.98(12) . . ?
Ti1 O6 Ti3 138.65(13) . . ?
Ti1 O6 Ti2 107.86(13) . . ?
Ti3 O6 Ti2 105.39(13) . . ?
C23 O12 Ti3 128.1(2) . . ?
C23 O11 Ti2 130.1(2) . . ?
Ti4 O7 Ti2 150.12(15) . . ?
Ti4 O7 Ti3 103.21(14) . . ?
Ti2 O7 Ti3 101.65(13) . . ?
C20 O00A Ti3 159.5(6) . . ?
C33 O5 Ti1 127.7(5) . . ?
C33 O5 Ti2 130.0(5) . . ?
Ti1 O5 Ti2 101.73(14) . . ?
Ti5 O8 Ti4 112.47(15) . . ?
Ti5 O8 Ti3 140.55(17) . . ?
Ti4 O8 Ti3 106.93(15) . . ?
C30 O10 Ti2 150.7(3) . . ?
C36 O00E Ti2 134.4(3) . . ?
N2 O2 Ti5 121.2(3) . . ?
C3 N1 O1 116.9(4) . . ?
C3 N1 Ti3 121.7(3) . . ?
O1 N1 Ti3 121.3(2) . . ?
C1 N2 O2 115.7(4) . . ?
C1 N2 Ti3 121.5(3) . . ?
O2 N2 Ti3 121.7(3) . . ?
C11 O9 Ti5 134.1(5) . . ?
C11 O9 Ti4 124.4(5) . . ?
Ti5 O9 Ti4 101.55(16) . . ?
N1 O1 Ti1 123.5(3) . . ?
C14 O14 Ti4 141.9(4) . . ?
C17 O13 Ti4 149.3(5) . . ?
C39 O4 Ti1 149.1(8) . . ?
C25 C24 C26 118.9(4) . 3_666 ?
C25 C24 C23 120.8(3) . . ?
C26 C24 C23 120.2(3) 3_666 . ?
C28 O3 Ti1 149.8(5) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O11 C23 O12 125.3(3) . . ?
O11 C23 C24 118.9(3) . . ?
O12 C23 C24 115.8(3) . . ?
N1 C3 C1 114.5(4) . . ?
N1 C3 C4 122.2(5) . . ?
C1 C3 C4 123.3(4) . . ?
C25 C26 C24 120.5(4) . 3_666 ?
C25 C26 H26 119.8 . . ?
C24 C26 H26 119.8 3_666 . ?
C5 O16 Ti5 143.7(7) . . ?
C8 O15 Ti5 149.8(7) . . ?
N2 C1 C3 114.1(4) . . ?
N2 C1 C2 123.4(5) . . ?
C3 C1 C2 122.4(5) . . ?
O10 C30 C31 110.8(6) . . ?
O10 C30 C32 110.3(6) . . ?
C31 C30 C32 108.3(7) . . ?
O10 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C32 C30 H30 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O00E C36 C37 108.6(6) . . ?
O00E C36 C38 108.1(6) . . ?
C37 C36 C38 117.1(8) . . ?
O00E C36 H36 107.5 . . ?
C37 C36 H36 107.5 . . ?
C38 C36 H36 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C17 C18 108.4(7) . . ?
O13 C17 C19 107.7(7) . . ?
C18 C17 C19 113.9(8) . . ?
O13 C17 H17 108.9 . . ?
C18 C17 H17 108.9 . . ?
C19 C17 H17 108.9 . . ?
O14 C14 C16 110.8(8) . . ?
O14 C14 C15 110.2(6) . . ?
C16 C14 C15 113.0(8) . . ?
O14 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C21 C20 O00A 114.4(8) . . ?
C21 C20 C22 127.4(9) . . ?
O00A C20 C22 114.5(8) . . ?
C21 C20 H20 96.4 . . ?
O00A C20 H20 96.4 . . ?
C22 C20 H20 96.4 . . ?
C35 C33 O5 110.7(7) . . ?
C35 C33 C34 133.0(8) . . ?
O5 C33 C34 115.2(6) . . ?
C35 C33 H33 93.5 . . ?
O5 C33 H33 93.5 . . ?
C34 C33 H33 93.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C11 C12 108.1(8) . . ?
O9 C11 C13 109.7(9) . . ?
C12 C11 C13 111.2(11) . . ?
O9 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
C6 C5 O16 117.8(12) . . ?
C6 C5 C7 116.4(11) . . ?
O16 C5 C7 106.0(12) . . ?
C6 C5 H5 105.1 . . ?
O16 C5 H5 105.1 . . ?
C7 C5 H5 105.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C28 C27 119.6(9) . . ?
O3 C28 C29 110.4(9) . . ?
C27 C28 C29 129.9(11) . . ?
O3 C28 H28 90.7 . . ?
C27 C28 H28 90.7 . . ?
C29 C28 H28 90.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C39 C41 118.2(12) . . ?
O4 C39 C40 117.6(11) . . ?
C41 C39 C40 122.7(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C8 O15 106.9(13) . . ?
C9 C8 C10 97.1(12) . . ?
O15 C8 C10 106.3(12) . . ?
C9 C8 H8 114.9 . . ?
O15 C8 H8 114.9 . . ?
C10 C8 H8 114.9 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1914957'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H172 N4 O36 Ti10'
_chemical_formula_sum            'C86 H172 N4 O36 Ti10'
_chemical_formula_weight         2316.95

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

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

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

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

_cell_length_a                   19.4857(4)
_cell_length_b                   26.4883(7)
_cell_length_c                   22.5872(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.059(2)
_cell_angle_gamma                90
_cell_volume                     11629.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13350
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      26.1770

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             4904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68257
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.644
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            37097
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.350
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.867
_reflns_number_total             18245
_reflns_number_gt                14024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+84.0330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18245
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti10 Ti 0.79028(5) 0.14718(4) 0.44240(4) 0.0169(2) Uani 1 1 d . . . . .
Ti9 Ti 0.74406(5) 0.03299(4) 0.44320(4) 0.0175(2) Uani 1 1 d . . . . .
Ti8 Ti 0.19281(5) 0.34943(4) 0.54081(5) 0.0181(2) Uani 1 1 d . . . . .
Ti7 Ti 0.26082(5) 0.36422(4) 0.66892(4) 0.0183(2) Uani 1 1 d . . . . .
Ti6 Ti 0.26150(5) 0.45741(4) 0.54964(5) 0.0197(3) Uani 1 1 d . . . . .
Ti5 Ti 0.72083(5) 0.12049(4) 0.31798(4) 0.0184(2) Uani 1 1 d . . . . .
Ti4 Ti 0.21411(6) 0.43451(4) 0.41614(5) 0.0207(3) Uani 1 1 d . . . . .
Ti3 Ti 0.22024(6) 0.25000(4) 0.64778(5) 0.0235(3) Uani 1 1 d . . . . .
Ti2 Ti 0.74321(6) 0.23826(4) 0.32846(5) 0.0244(3) Uani 1 1 d . . . . .
Ti1 Ti 0.78385(6) 0.06721(5) 0.57362(5) 0.0239(3) Uani 1 1 d . . . . .
O36 O 0.7843(2) 0.08563(16) 0.49304(16) 0.0206(9) Uani 1 1 d . . . . .
O35 O 0.6359(2) 0.14552(15) 0.36997(17) 0.0193(9) Uani 1 1 d . . . . .
O34 O 0.2343(2) 0.40307(16) 0.59888(17) 0.0209(9) Uani 1 1 d . . . . .
O33 O 0.29093(19) 0.32359(16) 0.52696(16) 0.0194(9) Uani 1 1 d . . . . .
O32 O 0.7497(2) 0.00665(16) 0.52915(17) 0.0231(9) Uani 1 1 d . . . . .
O31 O 0.3429(2) 0.33497(17) 0.61776(17) 0.0228(10) Uani 1 1 d . . . . .
O30 O 0.2162(2) 0.41004(15) 0.49417(16) 0.0199(9) Uani 1 1 d . . . . .
O29 O 0.2023(2) 0.31616(15) 0.61754(17) 0.0198(9) Uani 1 1 d . . . . .
O28 O 0.75659(19) 0.08807(15) 0.38952(16) 0.0180(9) Uani 1 1 d . . . . .
O27 O 0.8821(2) 0.14518(17) 0.44175(17) 0.0228(10) Uani 1 1 d . . . . .
O26 O 0.1506(2) 0.46942(16) 0.37175(18) 0.0257(10) Uani 1 1 d . . . . .
O25 O 0.2494(2) 0.49198(17) 0.46909(18) 0.0265(10) Uani 1 1 d . . . . .
O24 O 0.6600(2) 0.07551(16) 0.28374(17) 0.0223(9) Uani 1 1 d . U . . .
O23 O 0.6963(2) 0.18731(17) 0.27511(17) 0.0246(10) Uani 1 1 d . . . . .
O22 O 0.2717(2) 0.29371(17) 0.70637(17) 0.0243(10) Uani 1 1 d . . . . .
O21 O 0.1932(2) 0.38390(17) 0.71424(18) 0.0240(10) Uani 1 1 d . U . . .
O20 O 0.68900(19) 0.16003(16) 0.46003(17) 0.0196(9) Uani 1 1 d . . . . .
O19 O 0.7718(2) 0.17645(16) 0.36452(17) 0.0206(9) Uani 1 1 d . . . . .
O18 O 0.2861(2) 0.42424(17) 0.37301(19) 0.0280(10) Uani 1 1 d . . . . .
O17 O 0.1018(2) 0.35939(17) 0.53899(18) 0.0249(10) Uani 1 1 d . . . . .
O16 O 0.7897(2) 0.10454(17) 0.27237(17) 0.0239(10) Uani 1 1 d . . . . .
O15 O 0.1648(2) 0.36989(16) 0.40187(17) 0.0261(10) Uani 1 1 d . . . . .
O14 O 0.8200(2) 0.13696(17) 0.58337(17) 0.0272(10) Uani 1 1 d . . . . .
O13 O 0.3525(2) 0.45336(19) 0.55708(19) 0.0320(11) Uani 1 1 d . . . . .
O12 O 0.6555(2) 0.01892(18) 0.42673(19) 0.0298(11) Uani 1 1 d . . . . .
O11 O 0.7933(2) -0.01747(16) 0.41398(18) 0.0265(10) Uani 1 1 d . . . . .
O10 O 0.1902(2) 0.23080(17) 0.56601(18) 0.0312(11) Uani 1 1 d . . . . .
O9 O 0.3285(2) 0.39924(17) 0.71043(17) 0.0238(10) Uani 1 1 d . . . . .
O8 O 0.1502(3) 0.22849(19) 0.6881(2) 0.0375(12) Uani 1 1 d . . . . .
O7 O 0.6713(2) 0.28184(17) 0.3211(2) 0.0326(11) Uani 1 1 d . U . . .
N4 N 0.1736(2) 0.3328(2) 0.4426(2) 0.0215(11) Uani 1 1 d . . . . .
N1 N 0.8068(2) 0.17057(19) 0.5394(2) 0.0203(11) Uani 1 1 d . . . . .
O6 O 0.2336(3) 0.50906(18) 0.5905(2) 0.0363(12) Uani 1 1 d . . . . .
O5 O 0.7680(3) 0.26318(17) 0.4090(2) 0.0364(12) Uani 1 1 d . . . . .
O4 O 0.8105(2) 0.26440(19) 0.2877(2) 0.0372(12) Uani 1 1 d . . . . .
O3 O 0.8570(3) 0.0411(2) 0.6142(2) 0.0482(15) Uani 1 1 d . . . . .
O2 O 0.2845(3) 0.20150(19) 0.6507(2) 0.0391(12) Uani 1 1 d . . . . .
O1 O 0.7124(3) 0.0792(2) 0.6170(2) 0.0499(15) Uani 1 1 d . . . . .
N3 N 0.1770(3) 0.2663(2) 0.5221(2) 0.0229(12) Uani 1 1 d . . . . .
N2 N 0.7881(3) 0.2317(2) 0.4540(2) 0.0264(12) Uani 1 1 d . . . . .
C85 C 0.5731(3) 0.1843(2) 0.4435(3) 0.0221(9) Uani 1 1 d . U . . .
C84 C 0.3984(3) 0.2632(2) 0.4947(3) 0.0209(8) Uani 1 1 d . U . . .
H84 H 0.3580 0.2634 0.4703 0.025 Uiso 1 1 calc R U . . .
C83 C 0.3405(3) 0.3187(2) 0.5653(3) 0.0208(10) Uani 1 1 d . U . . .
C86 C 0.1674(3) 0.2485(3) 0.4695(3) 0.0232(12) Uani 1 1 d . U . . .
C82 C 0.4020(3) 0.2899(2) 0.5470(3) 0.0221(9) Uani 1 1 d . U . . .
C81 C 0.6368(3) 0.1610(2) 0.4229(3) 0.0214(9) Uani 1 1 d . U . . .
C80 C 0.8128(3) 0.2177(3) 0.5543(3) 0.0275(13) Uani 1 1 d . U . . .
C79 C 0.6656(3) 0.0345(3) 0.2422(3) 0.0263(14) Uani 1 1 d . U . . .
H79 H 0.6916 0.0461 0.2093 0.032 Uiso 1 1 calc R U . . .
C78 C 0.5754(3) 0.2093(2) 0.4967(3) 0.0219(8) Uani 1 1 d . U . . .
H78 H 0.6160 0.2094 0.5209 0.026 Uiso 1 1 calc R U . . .
C77 C 0.4541(3) 0.2076(2) 0.4243(3) 0.0221(8) Uani 1 1 d . U . . .
H77 H 0.4132 0.2058 0.4005 0.026 Uiso 1 1 calc R U . . .
C76 C 0.4560(3) 0.2353(2) 0.4776(3) 0.0215(8) Uani 1 1 d . U . . .
C75 C 0.5174(3) 0.2349(2) 0.5152(3) 0.0217(8) Uani 1 1 d . U . . .
C74 C 0.5860(3) 0.0296(3) 0.4103(3) 0.0283(13) Uani 1 1 d . U . . .
H74 H 0.5833 0.0528 0.3764 0.034 Uiso 1 1 calc R U . . .
C72 C 0.5112(3) 0.1832(2) 0.4066(3) 0.0230(9) Uani 1 1 d . U . . .
H72 H 0.5094 0.1660 0.3706 0.028 Uiso 1 1 calc R U . . .
C71 C 0.5185(3) 0.2622(2) 0.5694(3) 0.0228(8) Uani 1 1 d . U . . .
H71 H 0.5581 0.2616 0.5949 0.027 Uiso 1 1 calc R U . . .
C70 C 0.9486(3) 0.1362(3) 0.4681(3) 0.0276(14) Uani 1 1 d . U . . .
H70 H 0.9462 0.1080 0.4961 0.033 Uiso 1 1 calc R U . . .
C69 C 0.7980(3) 0.2530(3) 0.5063(3) 0.0282(13) Uani 1 1 d . U . . .
C68 C 0.3102(3) 0.2742(3) 0.7585(3) 0.0278(14) Uani 1 1 d . U . . .
H68 H 0.3012 0.2379 0.7610 0.033 Uiso 1 1 calc R U . . .
C67 C 0.7293(4) -0.0442(3) 0.5467(3) 0.0306(15) Uani 1 1 d . U . . .
H67 H 0.7322 -0.0667 0.5125 0.037 Uiso 1 1 calc R U . . .
C66 C 0.1206(3) 0.3769(3) 0.7134(3) 0.0299(15) Uani 1 1 d . U . . .
H66 H 0.1088 0.3450 0.6932 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4633(3) 0.2891(2) 0.5850(3) 0.0233(9) Uani 1 1 d . U . . .
H65 H 0.4656 0.3069 0.6205 0.028 Uiso 1 1 calc R U . . .
C64 C 0.6510(3) 0.1968(3) 0.2230(3) 0.0302(13) Uani 1 1 d . U . . .
H64 H 0.6514 0.2331 0.2148 0.036 Uiso 1 1 calc R U . . .
C63 C 0.8623(3) 0.1085(3) 0.2734(3) 0.0285(14) Uani 1 1 d . U . . .
H63 H 0.8793 0.1266 0.3094 0.034 Uiso 1 1 calc R U . . .
C62 C 0.3860(3) 0.2816(3) 0.7532(3) 0.0313(15) Uani 1 1 d . U . . .
H62A H 0.3995 0.2650 0.7181 0.047 Uiso 1 1 calc R U . . .
H62B H 0.4111 0.2675 0.7874 0.047 Uiso 1 1 calc R U . . .
H62C H 0.3959 0.3170 0.7507 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4134(3) 0.4581(3) 0.5961(3) 0.0336(16) Uani 1 1 d . U . . .
H61 H 0.4063 0.4405 0.6333 0.040 Uiso 1 1 calc R U . . .
C60 C 0.7774(4) -0.0635(3) 0.5962(3) 0.0316(15) Uani 1 1 d . U . . .
H60A H 0.8234 -0.0642 0.5836 0.047 Uiso 1 1 calc R U . . .
H60B H 0.7640 -0.0971 0.6067 0.047 Uiso 1 1 calc R U . . .
H60C H 0.7756 -0.0418 0.6301 0.047 Uiso 1 1 calc R U . . .
C59 C 0.8326(4) 0.2340(3) 0.6170(3) 0.0330(15) Uani 1 1 d . U . . .
H59A H 0.7949 0.2279 0.6413 0.050 Uiso 1 1 calc R U . . .
H59B H 0.8435 0.2693 0.6176 0.050 Uiso 1 1 calc R U . . .
H59C H 0.8720 0.2151 0.6323 0.050 Uiso 1 1 calc R U . . .
C58 C 0.3387(3) 0.4317(3) 0.7601(3) 0.0304(15) Uani 1 1 d . U . . .
H58 H 0.3146 0.4174 0.7928 0.037 Uiso 1 1 calc R U . . .
C57 C 0.0815(3) 0.4860(3) 0.3747(3) 0.0332(15) Uani 1 1 d . U . . .
H57 H 0.0780 0.5205 0.3592 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3443(4) 0.3933(3) 0.3645(3) 0.0353(16) Uani 1 1 d . U . . .
H56 H 0.3640 0.4042 0.3279 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5782(3) 0.1816(3) 0.2333(3) 0.0347(15) Uani 1 1 d . U . . .
H55A H 0.5770 0.1463 0.2429 0.052 Uiso 1 1 calc R U . . .
H55B H 0.5490 0.1879 0.1981 0.052 Uiso 1 1 calc R U . . .
H55C H 0.5623 0.2009 0.2656 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9748(3) 0.1820(3) 0.5018(3) 0.0382(16) Uani 1 1 d . U . . .
H54A H 0.9746 0.2105 0.4754 0.057 Uiso 1 1 calc R U . . .
H54B H 1.0209 0.1759 0.5181 0.057 Uiso 1 1 calc R U . . .
H54C H 0.9457 0.1890 0.5334 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7034(4) -0.0090(3) 0.2726(3) 0.0329(15) Uani 1 1 d . U . . .
H53A H 0.7484 0.0019 0.2874 0.049 Uiso 1 1 calc R U . . .
H53B H 0.7077 -0.0360 0.2447 0.049 Uiso 1 1 calc R U . . .
H53C H 0.6783 -0.0207 0.3050 0.049 Uiso 1 1 calc R U . . .
C52 C 0.8619(3) -0.0359(3) 0.4167(3) 0.0310(15) Uani 1 1 d . U . . .
H52 H 0.8773 -0.0361 0.3763 0.037 Uiso 1 1 calc R U . . .
C51 C 0.2843(3) 0.2993(3) 0.8128(3) 0.0315(15) Uani 1 1 d . U . . .
H51A H 0.2937 0.3348 0.8117 0.047 Uiso 1 1 calc R U . . .
H51B H 0.3071 0.2849 0.8479 0.047 Uiso 1 1 calc R U . . .
H51C H 0.2356 0.2941 0.8133 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1001(4) 0.3733(3) 0.7774(3) 0.0423(17) Uani 1 1 d . U . . .
H50A H 0.1252 0.3464 0.7974 0.063 Uiso 1 1 calc R U . . .
H50B H 0.0517 0.3667 0.7774 0.063 Uiso 1 1 calc R U . . .
H50C H 0.1106 0.4046 0.7976 0.063 Uiso 1 1 calc R U . . .
C49 C 0.0352(4) 0.4524(3) 0.3353(3) 0.0426(18) Uani 1 1 d . U . . .
H49A H 0.0493 0.4536 0.2954 0.064 Uiso 1 1 calc R U . . .
H49B H -0.0115 0.4638 0.3358 0.064 Uiso 1 1 calc R U . . .
H49C H 0.0385 0.4183 0.3496 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6048(3) 0.2894(3) 0.3414(3) 0.0333(12) Uani 1 1 d . U . . .
H48 H 0.5836 0.2564 0.3470 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2238(4) 0.5699(3) 0.4151(3) 0.0366(15) Uani 1 1 d . U . . .
H47A H 0.2218 0.5540 0.3768 0.055 Uiso 1 1 calc R U . . .
H47B H 0.2389 0.6042 0.4115 0.055 Uiso 1 1 calc R U . . .
H47C H 0.1789 0.5695 0.4301 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2731(4) 0.5422(3) 0.4567(4) 0.0435(18) Uani 1 1 d . U . . .
H46 H 0.2737 0.5605 0.4944 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2457(4) 0.5898(3) 0.6364(4) 0.0420(17) Uani 1 1 d . U . . .
H45A H 0.2849 0.5778 0.6604 0.063 Uiso 1 1 calc R U . . .
H45B H 0.2220 0.6148 0.6580 0.063 Uiso 1 1 calc R U . . .
H45C H 0.2606 0.6045 0.6007 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1696(3) 0.1932(3) 0.4549(3) 0.0298(14) Uani 1 1 d . U . . .
H44A H 0.1974 0.1758 0.4852 0.045 Uiso 1 1 calc R U . . .
H44B H 0.1891 0.1887 0.4173 0.045 Uiso 1 1 calc R U . . .
H44C H 0.1238 0.1797 0.4527 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5935(4) 0.0207(3) 0.2184(3) 0.0361(16) Uani 1 1 d . U . . .
H43A H 0.5683 0.0077 0.2500 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5958 -0.0045 0.1881 0.054 Uiso 1 1 calc R U . . .
H43C H 0.5707 0.0502 0.2020 0.054 Uiso 1 1 calc R U . . .
C42 C 0.9949(3) 0.1206(3) 0.4192(3) 0.0350(15) Uani 1 1 d . U . . .
H42A H 0.9756 0.0916 0.3986 0.052 Uiso 1 1 calc R U . . .
H42B H 1.0399 0.1124 0.4366 0.052 Uiso 1 1 calc R U . . .
H42C H 0.9982 0.1480 0.3917 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4141(4) 0.4342(3) 0.7791(3) 0.0447(18) Uani 1 1 d . U . . .
H41A H 0.4318 0.4006 0.7850 0.067 Uiso 1 1 calc R U . . .
H41B H 0.4205 0.4529 0.8155 0.067 Uiso 1 1 calc R U . . .
H41C H 0.4382 0.4508 0.7489 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8802(4) 0.1391(3) 0.2181(3) 0.0381(16) Uani 1 1 d . U . . .
H40A H 0.8614 0.1224 0.1829 0.057 Uiso 1 1 calc R U . . .
H40B H 0.9293 0.1414 0.2172 0.057 Uiso 1 1 calc R U . . .
H40C H 0.8611 0.1724 0.2200 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7911(4) 0.3085(3) 0.5153(3) 0.0374(16) Uani 1 1 d . U . . .
H39A H 0.8026 0.3260 0.4800 0.056 Uiso 1 1 calc R U . . .
H39B H 0.8217 0.3190 0.5481 0.056 Uiso 1 1 calc R U . . .
H39C H 0.7446 0.3163 0.5234 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1980(4) 0.5465(3) 0.6208(3) 0.0347(16) Uani 1 1 d . U . . .
H38 H 0.1840 0.5317 0.6579 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6784(4) 0.1692(3) 0.1699(3) 0.0346(16) Uani 1 1 d . U . . .
H37A H 0.7239 0.1811 0.1637 0.052 Uiso 1 1 calc R U . . .
H37B H 0.6486 0.1755 0.1351 0.052 Uiso 1 1 calc R U . . .
H37C H 0.6800 0.1335 0.1778 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3463(4) 0.1790(3) 0.6345(3) 0.0382(15) Uani 1 1 d . U . . .
H36 H 0.3791 0.2058 0.6267 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3983(4) 0.4003(3) 0.4152(3) 0.0438(17) Uani 1 1 d . U . . .
H35A H 0.4102 0.4354 0.4188 0.066 Uiso 1 1 calc R U . . .
H35B H 0.4386 0.3812 0.4076 0.066 Uiso 1 1 calc R U . . .
H35C H 0.3806 0.3889 0.4514 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5496(4) -0.0196(3) 0.3922(3) 0.0382(16) Uani 1 1 d . U . . .
H34A H 0.5716 -0.0346 0.3597 0.057 Uiso 1 1 calc R U . . .
H34B H 0.5023 -0.0128 0.3802 0.057 Uiso 1 1 calc R U . . .
H34C H 0.5522 -0.0425 0.4253 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8926(4) 0.0560(3) 0.2745(3) 0.0418(17) Uani 1 1 d . U . . .
H33A H 0.8816 0.0391 0.3102 0.063 Uiso 1 1 calc R U . . .
H33B H 0.9416 0.0582 0.2733 0.063 Uiso 1 1 calc R U . . .
H33C H 0.8737 0.0374 0.2406 0.063 Uiso 1 1 calc R U . . .
C32 C 0.0845(4) 0.4193(3) 0.6794(3) 0.0409(17) Uani 1 1 d . U . . .
H32A H 0.0937 0.4506 0.6999 0.061 Uiso 1 1 calc R U . . .
H32B H 0.0359 0.4131 0.6762 0.061 Uiso 1 1 calc R U . . .
H32C H 0.1011 0.4213 0.6404 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1299(3) 0.2773(3) 0.3614(3) 0.0308(14) Uani 1 1 d . U . . .
H31A H 0.0941 0.3011 0.3505 0.046 Uiso 1 1 calc R U . . .
H31B H 0.1116 0.2437 0.3586 0.046 Uiso 1 1 calc R U . . .
H31C H 0.1662 0.2807 0.3351 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6557(4) -0.0430(3) 0.5627(3) 0.0405(17) Uani 1 1 d . U . . .
H30A H 0.6515 -0.0203 0.5955 0.061 Uiso 1 1 calc R U . . .
H30B H 0.6418 -0.0763 0.5737 0.061 Uiso 1 1 calc R U . . .
H30C H 0.6268 -0.0316 0.5292 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8825(4) 0.2736(3) 0.2899(5) 0.057(2) Uani 1 1 d . U . . .
H29 H 0.8982 0.2612 0.2523 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4716(4) 0.4328(3) 0.5667(3) 0.0440(17) Uani 1 1 d . U . . .
H28A H 0.4600 0.3982 0.5586 0.066 Uiso 1 1 calc R U . . .
H28B H 0.5128 0.4344 0.5926 0.066 Uiso 1 1 calc R U . . .
H28C H 0.4791 0.4498 0.5302 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1341(4) 0.5623(3) 0.5842(4) 0.0471(18) Uani 1 1 d . U . . .
H27A H 0.1467 0.5788 0.5488 0.071 Uiso 1 1 calc R U . . .
H27B H 0.1080 0.5852 0.6068 0.071 Uiso 1 1 calc R U . . .
H27C H 0.1067 0.5331 0.5738 0.071 Uiso 1 1 calc R U . . .
C26 C 0.0611(4) 0.4864(3) 0.4385(3) 0.0437(18) Uani 1 1 d . U . . .
H26A H 0.0613 0.4525 0.4535 0.066 Uiso 1 1 calc R U . . .
H26B H 0.0157 0.5004 0.4397 0.066 Uiso 1 1 calc R U . . .
H26C H 0.0932 0.5065 0.4625 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5532(4) 0.0546(3) 0.4625(3) 0.0392(15) Uani 1 1 d . U . . .
H25A H 0.5516 0.0309 0.4945 0.059 Uiso 1 1 calc R U . . .
H25B H 0.5073 0.0652 0.4501 0.059 Uiso 1 1 calc R U . . .
H25C H 0.5801 0.0834 0.4756 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8634(4) -0.0895(3) 0.4393(3) 0.0439(18) Uani 1 1 d . U . . .
H24A H 0.8500 -0.0900 0.4794 0.066 Uiso 1 1 calc R U . . .
H24B H 0.9091 -0.1029 0.4382 0.066 Uiso 1 1 calc R U . . .
H24C H 0.8319 -0.1097 0.4147 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7052(5) 0.1354(4) 0.6984(4) 0.059(2) Uani 1 1 d . U . . .
H23A H 0.7003 0.1077 0.7252 0.089 Uiso 1 1 calc R U . . .
H23B H 0.6818 0.1645 0.7126 0.089 Uiso 1 1 calc R U . . .
H23C H 0.7531 0.1431 0.6963 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3757(4) 0.1476(3) 0.6860(4) 0.0493(19) Uani 1 1 d . U . . .
H22A H 0.3803 0.1681 0.7211 0.074 Uiso 1 1 calc R U . . .
H22B H 0.4200 0.1349 0.6773 0.074 Uiso 1 1 calc R U . . .
H22C H 0.3454 0.1198 0.6923 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3333(4) 0.1481(3) 0.5791(4) 0.0504(19) Uani 1 1 d . U . . .
H21A H 0.2984 0.1234 0.5851 0.076 Uiso 1 1 calc R U . . .
H21B H 0.3750 0.1313 0.5702 0.076 Uiso 1 1 calc R U . . .
H21C H 0.3183 0.1697 0.5467 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3086(4) 0.4829(3) 0.7457(3) 0.0445(18) Uani 1 1 d . U . . .
H20A H 0.3330 0.4984 0.7150 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3126 0.5037 0.7806 0.067 Uiso 1 1 calc R U . . .
H20C H 0.2609 0.4794 0.7325 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4277(4) 0.5132(3) 0.6094(3) 0.0416(17) Uani 1 1 d . U . . .
H19A H 0.4426 0.5295 0.5746 0.062 Uiso 1 1 calc R U . . .
H19B H 0.4629 0.5160 0.6411 0.062 Uiso 1 1 calc R U . . .
H19C H 0.3864 0.5292 0.6209 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6100(4) 0.3168(3) 0.4000(3) 0.0444(16) Uani 1 1 d . U . . .
H18A H 0.6399 0.2985 0.4280 0.067 Uiso 1 1 calc R U . . .
H18B H 0.5651 0.3194 0.4148 0.067 Uiso 1 1 calc R U . . .
H18C H 0.6283 0.3501 0.3947 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3225(4) 0.3389(3) 0.3568(4) 0.0433(17) Uani 1 1 d . U . . .
H17A H 0.3028 0.3274 0.3921 0.065 Uiso 1 1 calc R U . . .
H17B H 0.3619 0.3186 0.3497 0.065 Uiso 1 1 calc R U . . .
H17C H 0.2891 0.3361 0.3237 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3443(4) 0.5414(3) 0.4406(4) 0.0495(19) Uani 1 1 d . U . . .
H16A H 0.3724 0.5242 0.4709 0.074 Uiso 1 1 calc R U . . .
H16B H 0.3605 0.5753 0.4368 0.074 Uiso 1 1 calc R U . . .
H16C H 0.3469 0.5240 0.4035 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0321(4) 0.3464(4) 0.5336(4) 0.054(2) Uani 1 1 d . U . . .
H15 H 0.0087 0.3773 0.5449 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9095(4) -0.0019(3) 0.4542(4) 0.0488(17) Uani 1 1 d . U . . .
H14A H 0.9069 0.0318 0.4386 0.073 Uiso 1 1 calc R U . . .
H14B H 0.9559 -0.0141 0.4537 0.073 Uiso 1 1 calc R U . . .
H14C H 0.8961 -0.0018 0.4943 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6747(4) 0.1215(4) 0.6382(4) 0.061(2) Uani 1 1 d . U . . .
H13 H 0.6832 0.1500 0.6120 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5606(4) 0.3185(3) 0.2942(4) 0.0518(19) Uani 1 1 d . U . . .
H12A H 0.5806 0.3511 0.2885 0.078 Uiso 1 1 calc R U . . .
H12B H 0.5150 0.3225 0.3070 0.078 Uiso 1 1 calc R U . . .
H12C H 0.5586 0.3001 0.2575 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0048(4) 0.3371(4) 0.4735(4) 0.056(2) Uani 1 1 d . U . . .
H11A H 0.0196 0.3633 0.4480 0.085 Uiso 1 1 calc R U . . .
H11B H -0.0446 0.3367 0.4722 0.085 Uiso 1 1 calc R U . . .
H11C H 0.0211 0.3051 0.4603 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1394(5) 0.1419(4) 0.7171(4) 0.068(2) Uani 1 1 d . U . . .
H10A H 0.1834 0.1363 0.7018 0.102 Uiso 1 1 calc R U . . .
H10B H 0.1108 0.1128 0.7097 0.102 Uiso 1 1 calc R U . . .
H10C H 0.1453 0.1479 0.7591 0.102 Uiso 1 1 calc R U . . .
C9 C 0.0158(5) 0.3097(4) 0.5799(4) 0.064(2) Uani 1 1 d . U . . .
H9A H 0.0471 0.2817 0.5796 0.095 Uiso 1 1 calc R U . . .
H9B H -0.0305 0.2977 0.5720 0.095 Uiso 1 1 calc R U . . .
H9C H 0.0201 0.3257 0.6181 0.095 Uiso 1 1 calc R U . . .
C8 C 0.5996(5) 0.1123(4) 0.6329(4) 0.071(2) Uani 1 1 d . U . . .
H8A H 0.5851 0.1049 0.5923 0.107 Uiso 1 1 calc R U . . .
H8B H 0.5760 0.1419 0.6454 0.107 Uiso 1 1 calc R U . . .
H8C H 0.5889 0.0842 0.6575 0.107 Uiso 1 1 calc R U . . .
C7 C 0.9209(4) 0.2445(4) 0.3373(5) 0.068(2) Uani 1 1 d . U . . .
H7A H 0.9094 0.2568 0.3753 0.102 Uiso 1 1 calc R U . . .
H7B H 0.9694 0.2483 0.3336 0.102 Uiso 1 1 calc R U . . .
H7C H 0.9087 0.2095 0.3336 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1052(5) 0.1879(4) 0.6865(5) 0.074(3) Uani 1 1 d . U . . .
H6 H 0.0995 0.1785 0.6445 0.088 Uiso 1 1 calc R U . . .
C5 C 0.8719(5) 0.0424(6) 0.7198(4) 0.094(3) Uani 1 1 d . U . . .
H5A H 0.8329 0.0646 0.7191 0.141 Uiso 1 1 calc R U . . .
H5B H 0.9044 0.0519 0.7518 0.141 Uiso 1 1 calc R U . . .
H5C H 0.8572 0.0083 0.7255 0.141 Uiso 1 1 calc R U . . .
C4 C 0.9043(5) 0.0462(6) 0.6637(5) 0.098(3) Uani 1 1 d . U . . .
C3 C 0.0396(6) 0.2004(5) 0.7013(5) 0.085(3) Uani 1 1 d . U . . .
H3A H 0.0410 0.2105 0.7422 0.127 Uiso 1 1 calc R U . . .
H3B H 0.0100 0.1716 0.6954 0.127 Uiso 1 1 calc R U . . .
H3C H 0.0222 0.2276 0.6766 0.127 Uiso 1 1 calc R U . . .
C2 C 0.8960(5) 0.3272(4) 0.2911(6) 0.082(3) Uani 1 1 d . U . . .
H2A H 0.8677 0.3435 0.2602 0.123 Uiso 1 1 calc R U . . .
H2B H 0.9436 0.3331 0.2849 0.123 Uiso 1 1 calc R U . . .
H2C H 0.8857 0.3407 0.3289 0.123 Uiso 1 1 calc R U . . .
C1 C 0.9664(6) 0.0483(6) 0.6564(5) 0.114(3) Uani 1 1 d . U . . .
H1A H 0.9816 0.0464 0.6183 0.137 Uiso 1 1 calc R U . . .
H1B H 0.9980 0.0517 0.6890 0.137 Uiso 1 1 calc R U . . .
C87 C 0.1576(3) 0.2872(3) 0.4237(3) 0.0259(12) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti10 O27 1.791(4) . ?
Ti10 O19 1.933(4) . ?
Ti10 O36 2.000(4) . ?
Ti10 O28 2.049(4) . ?
Ti10 O20 2.069(4) . ?
Ti10 N2 2.256(6) . ?
Ti10 N1 2.277(5) . ?
Ti10 Ti5 3.1129(14) . ?
Ti10 Ti9 3.1563(15) . ?
Ti9 O12 1.779(4) . ?
Ti9 O11 1.798(4) . ?
Ti9 O36 1.924(4) . ?
Ti9 O28 1.924(4) . ?
Ti9 O32 2.058(4) . ?
Ti9 Ti1 3.1269(15) . ?
Ti8 O17 1.791(4) . ?
Ti8 O29 1.941(4) . ?
Ti8 O30 1.991(4) . ?
Ti8 O34 2.060(4) . ?
Ti8 O33 2.075(4) . ?
Ti8 N3 2.260(5) . ?
Ti8 N4 2.266(5) . ?
Ti8 Ti7 3.1210(14) . ?
Ti8 Ti6 3.1583(16) . ?
Ti7 O21 1.802(4) . ?
Ti7 O9 1.818(4) . ?
Ti7 O34 1.927(4) . ?
Ti7 O29 2.020(4) . ?
Ti7 O22 2.055(4) . ?
Ti7 O31 2.180(4) . ?
Ti7 Ti3 3.1551(16) . ?
Ti6 O6 1.759(5) . ?
Ti6 O13 1.773(4) . ?
Ti6 O34 1.916(4) . ?
Ti6 O30 1.941(4) . ?
Ti6 O25 2.036(4) . ?
Ti6 Ti4 3.1495(15) . ?
Ti5 O16 1.799(4) . ?
Ti5 O24 1.815(4) . ?
Ti5 O28 1.917(4) . ?
Ti5 O19 2.035(4) . ?
Ti5 O23 2.057(4) . ?
Ti5 O35 2.199(4) . ?
Ti5 Ti2 3.1562(16) . ?
Ti4 O18 1.785(4) . ?
Ti4 O26 1.794(4) . ?
Ti4 O30 1.876(4) . ?
Ti4 O15 1.978(4) . ?
Ti4 O25 2.026(4) . ?
Ti3 O8 1.788(5) . ?
Ti3 O2 1.792(5) . ?
Ti3 O29 1.904(4) . ?
Ti3 O10 1.965(4) . ?
Ti3 O22 1.977(4) . ?
Ti2 O4 1.795(5) . ?
Ti2 O7 1.814(5) . ?
Ti2 O19 1.895(4) . ?
Ti2 O5 1.963(5) . ?
Ti2 O23 1.988(4) . ?
Ti1 O3 1.780(5) . ?
Ti1 O1 1.787(5) . ?
Ti1 O36 1.885(4) . ?
Ti1 O32 1.982(4) . ?
Ti1 O14 1.984(4) . ?
O35 C81 1.263(7) . ?
O33 C83 1.259(7) . ?
O32 C67 1.467(8) . ?
O31 C83 1.258(7) . ?
O27 C70 1.407(7) . ?
O26 C57 1.421(8) . ?
O25 C46 1.441(9) . ?
O24 C79 1.444(7) . ?
O23 C64 1.443(7) . ?
O22 C68 1.445(7) . ?
O21 C66 1.425(7) . ?
O20 C81 1.272(7) . ?
O18 C56 1.422(8) . ?
O17 C15 1.397(8) . ?
O16 C63 1.417(7) . ?
O15 N4 1.350(6) . ?
O14 N1 1.345(6) . ?
O13 C61 1.432(7) . ?
O12 C74 1.407(7) . ?
O11 C52 1.421(8) . ?
O10 N3 1.376(6) . ?
O9 C58 1.416(8) . ?
O8 C6 1.386(10) . ?
O7 C48 1.419(8) . ?
N4 C87 1.310(8) . ?
N1 C80 1.296(8) . ?
O6 C38 1.413(8) . ?
O5 N2 1.351(7) . ?
O4 C29 1.421(9) . ?
O3 C4 1.404(11) . ?
O2 C36 1.414(9) . ?
O1 C13 1.441(11) . ?
N3 C86 1.280(8) . ?
N2 C69 1.311(8) . ?
C85 C78 1.370(8) . ?
C85 C72 1.416(8) . ?
C85 C81 1.489(8) . ?
C84 C82 1.375(8) . ?
C84 C76 1.419(8) . ?
C84 H84 0.9300 . ?
C83 C82 1.503(8) . ?
C86 C87 1.461(9) . ?
C86 C44 1.502(9) . ?
C82 C65 1.420(8) . ?
C80 C69 1.446(9) . ?
C80 C59 1.504(9) . ?
C79 C53 1.507(9) . ?
C79 C43 1.513(9) . ?
C79 H79 0.9800 . ?
C78 C75 1.407(8) . ?
C78 H78 0.9300 . ?
C77 C72 1.370(8) . ?
C77 C76 1.409(8) . ?
C77 H77 0.9300 . ?
C76 C75 1.417(8) . ?
C75 C71 1.420(8) . ?
C74 C34 1.526(9) . ?
C74 C25 1.530(9) . ?
C74 H74 0.9800 . ?
C72 H72 0.9300 . ?
C71 C65 1.358(9) . ?
C71 H71 0.9300 . ?
C70 C54 1.504(9) . ?
C70 C42 1.532(9) . ?
C70 H70 0.9800 . ?
C69 C39 1.493(10) . ?
C68 C62 1.504(9) . ?
C68 C51 1.513(9) . ?
C68 H68 0.9800 . ?
C67 C60 1.499(9) . ?
C67 C30 1.504(10) . ?
C67 H67 0.9800 . ?
C66 C32 1.507(10) . ?
C66 C50 1.530(9) . ?
C66 H66 0.9800 . ?
C65 H65 0.9300 . ?
C64 C55 1.508(9) . ?
C64 C37 1.532(9) . ?
C64 H64 0.9800 . ?
C63 C33 1.511(10) . ?
C63 C40 1.549(9) . ?
C63 H63 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C61 C28 1.511(10) . ?
C61 C19 1.513(11) . ?
C61 H61 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 C20 1.503(10) . ?
C58 C41 1.503(10) . ?
C58 H58 0.9800 . ?
C57 C49 1.512(9) . ?
C57 C26 1.523(10) . ?
C57 H57 0.9800 . ?
C56 C17 1.510(10) . ?
C56 C35 1.511(10) . ?
C56 H56 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 C24 1.508(10) . ?
C52 C14 1.510(10) . ?
C52 H52 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 C18 1.508(10) . ?
C48 C12 1.530(10) . ?
C48 H48 0.9800 . ?
C47 C46 1.490(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 C16 1.459(11) . ?
C46 H46 0.9800 . ?
C45 C38 1.502(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 C27 1.505(10) . ?
C38 H38 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C21 1.502(10) . ?
C36 C22 1.510(10) . ?
C36 H36 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 C87 1.494(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 C2 1.445(13) . ?
C29 C7 1.478(12) . ?
C29 H29 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 C13 1.491(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 C11 1.445(11) . ?
C15 C9 1.478(12) . ?
C15 H15 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 C8 1.480(12) . ?
C13 H13 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 C6 1.528(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C3 1.385(14) . ?
C6 H6 0.9800 . ?
C5 C4 1.460(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 C1 1.233(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?

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
O27 Ti10 O19 97.23(18) . . ?
O27 Ti10 O36 94.56(19) . . ?
O19 Ti10 O36 146.42(17) . . ?
O27 Ti10 O28 104.58(18) . . ?
O19 Ti10 O28 75.21(17) . . ?
O36 Ti10 O28 71.41(16) . . ?
O27 Ti10 O20 166.77(18) . . ?
O19 Ti10 O20 89.46(16) . . ?
O36 Ti10 O20 85.92(17) . . ?
O28 Ti10 O20 88.13(16) . . ?
O27 Ti10 N2 93.3(2) . . ?
O19 Ti10 N2 72.73(18) . . ?
O36 Ti10 N2 137.82(18) . . ?
O28 Ti10 N2 144.93(18) . . ?
O20 Ti10 N2 77.80(18) . . ?
O27 Ti10 N1 86.71(18) . . ?
O19 Ti10 N1 140.43(19) . . ?
O36 Ti10 N1 71.44(17) . . ?
O28 Ti10 N1 141.84(18) . . ?
O20 Ti10 N1 80.91(16) . . ?
N2 Ti10 N1 67.73(18) . . ?
O27 Ti10 Ti5 110.89(13) . . ?
O19 Ti10 Ti5 39.51(12) . . ?
O36 Ti10 Ti5 106.98(12) . . ?
O28 Ti10 Ti5 36.81(11) . . ?
O20 Ti10 Ti5 81.46(11) . . ?
N2 Ti10 Ti5 108.63(14) . . ?
N1 Ti10 Ti5 162.36(13) . . ?
O27 Ti10 Ti9 104.92(15) . . ?
O19 Ti10 Ti9 110.79(13) . . ?
O36 Ti10 Ti9 35.63(11) . . ?
O28 Ti10 Ti9 36.03(11) . . ?
O20 Ti10 Ti9 83.12(12) . . ?
N2 Ti10 Ti9 160.61(14) . . ?
N1 Ti10 Ti9 106.03(14) . . ?
Ti5 Ti10 Ti9 71.43(4) . . ?
O12 Ti9 O11 107.6(2) . . ?
O12 Ti9 O36 128.5(2) . . ?
O11 Ti9 O36 123.20(19) . . ?
O12 Ti9 O28 101.05(19) . . ?
O11 Ti9 O28 103.74(19) . . ?
O36 Ti9 O28 75.78(17) . . ?
O12 Ti9 O32 96.48(18) . . ?
O11 Ti9 O32 95.72(18) . . ?
O36 Ti9 O32 72.61(17) . . ?
O28 Ti9 O32 148.28(17) . . ?
O12 Ti9 Ti1 115.46(15) . . ?
O11 Ti9 Ti1 117.26(14) . . ?
O36 Ti9 Ti1 34.41(12) . . ?
O28 Ti9 Ti1 109.86(12) . . ?
O32 Ti9 Ti1 38.42(12) . . ?
O12 Ti9 Ti10 118.20(16) . . ?
O11 Ti9 Ti10 123.38(15) . . ?
O36 Ti9 Ti10 37.27(12) . . ?
O28 Ti9 Ti10 38.79(12) . . ?
O32 Ti9 Ti10 109.50(12) . . ?
Ti1 Ti9 Ti10 71.08(4) . . ?
O17 Ti8 O29 96.84(18) . . ?
O17 Ti8 O30 97.60(19) . . ?
O29 Ti8 O30 145.84(17) . . ?
O17 Ti8 O34 104.86(18) . . ?
O29 Ti8 O34 74.71(17) . . ?
O30 Ti8 O34 71.73(16) . . ?
O17 Ti8 O33 165.18(18) . . ?
O29 Ti8 O33 87.37(16) . . ?
O30 Ti8 O33 86.47(17) . . ?
O34 Ti8 O33 89.96(16) . . ?
O17 Ti8 N3 91.0(2) . . ?
O29 Ti8 N3 74.19(18) . . ?
O30 Ti8 N3 136.10(18) . . ?
O34 Ti8 N3 146.47(17) . . ?
O33 Ti8 N3 76.43(17) . . ?
O17 Ti8 N4 84.94(19) . . ?
O29 Ti8 N4 141.63(19) . . ?
O30 Ti8 N4 70.56(17) . . ?
O34 Ti8 N4 141.96(18) . . ?
O33 Ti8 N4 82.99(17) . . ?
N3 Ti8 N4 67.45(18) . . ?
O17 Ti8 Ti7 110.96(14) . . ?
O29 Ti8 Ti7 38.91(12) . . ?
O30 Ti8 Ti7 106.94(12) . . ?
O34 Ti8 Ti7 36.98(12) . . ?
O33 Ti8 Ti7 81.14(11) . . ?
N3 Ti8 Ti7 109.82(13) . . ?
N4 Ti8 Ti7 164.07(13) . . ?
O17 Ti8 Ti6 106.42(15) . . ?
O29 Ti8 Ti6 109.96(13) . . ?
O30 Ti8 Ti6 36.02(11) . . ?
O34 Ti8 Ti6 35.86(11) . . ?
O33 Ti8 Ti6 85.26(12) . . ?
N3 Ti8 Ti6 161.11(14) . . ?
N4 Ti8 Ti6 106.14(14) . . ?
Ti7 Ti8 Ti6 71.18(4) . . ?
O21 Ti7 O9 95.32(19) . . ?
O21 Ti7 O34 98.48(19) . . ?
O9 Ti7 O34 107.07(19) . . ?
O21 Ti7 O29 95.91(18) . . ?
O9 Ti7 O29 167.79(18) . . ?
O34 Ti7 O29 75.95(17) . . ?
O21 Ti7 O22 95.01(19) . . ?
O9 Ti7 O22 101.62(18) . . ?
O34 Ti7 O22 146.84(18) . . ?
O29 Ti7 O22 72.62(16) . . ?
O21 Ti7 O31 175.62(19) . . ?
O9 Ti7 O31 85.53(17) . . ?
O34 Ti7 O31 85.34(16) . . ?
O29 Ti7 O31 82.92(16) . . ?
O22 Ti7 O31 80.61(17) . . ?
O21 Ti7 Ti8 106.46(13) . . ?
O9 Ti7 Ti8 141.93(14) . . ?
O34 Ti7 Ti8 40.03(12) . . ?
O29 Ti7 Ti8 37.14(11) . . ?
O22 Ti7 Ti8 106.99(12) . . ?
O31 Ti7 Ti8 75.12(10) . . ?
O21 Ti7 Ti3 100.24(15) . . ?
O9 Ti7 Ti3 137.08(15) . . ?
O34 Ti7 Ti3 109.76(13) . . ?
O29 Ti7 Ti3 35.25(11) . . ?
O22 Ti7 Ti3 37.65(12) . . ?
O31 Ti7 Ti3 76.37(12) . . ?
Ti8 Ti7 Ti3 69.74(4) . . ?
O6 Ti6 O13 110.0(2) . . ?
O6 Ti6 O34 99.8(2) . . ?
O13 Ti6 O34 102.44(19) . . ?
O6 Ti6 O30 134.3(2) . . ?
O13 Ti6 O30 115.4(2) . . ?
O34 Ti6 O30 75.96(17) . . ?
O6 Ti6 O25 95.7(2) . . ?
O13 Ti6 O25 99.41(19) . . ?
O34 Ti6 O25 146.86(17) . . ?
O30 Ti6 O25 72.26(17) . . ?
O6 Ti6 Ti4 124.90(17) . . ?
O13 Ti6 Ti4 107.61(15) . . ?
O34 Ti6 Ti4 109.67(12) . . ?
O30 Ti6 Ti4 33.72(12) . . ?
O25 Ti6 Ti4 39.04(12) . . ?
O6 Ti6 Ti8 126.31(17) . . ?
O13 Ti6 Ti8 111.58(17) . . ?
O34 Ti6 Ti8 39.03(12) . . ?
O30 Ti6 Ti8 37.10(12) . . ?
O25 Ti6 Ti8 109.23(13) . . ?
Ti4 Ti6 Ti8 70.79(4) . . ?
O16 Ti5 O24 95.31(19) . . ?
O16 Ti5 O28 97.83(18) . . ?
O24 Ti5 O28 104.64(18) . . ?
O16 Ti5 O19 96.33(18) . . ?
O24 Ti5 O19 168.16(18) . . ?
O28 Ti5 O19 75.87(17) . . ?
O16 Ti5 O23 95.20(19) . . ?
O24 Ti5 O23 103.95(18) . . ?
O28 Ti5 O23 147.21(18) . . ?
O19 Ti5 O23 72.87(17) . . ?
O16 Ti5 O35 175.58(19) . . ?
O24 Ti5 O35 86.10(17) . . ?
O28 Ti5 O35 85.84(16) . . ?
O19 Ti5 O35 82.14(16) . . ?
O23 Ti5 O35 80.39(16) . . ?
O16 Ti5 Ti10 106.04(13) . . ?
O24 Ti5 Ti10 139.73(14) . . ?
O28 Ti5 Ti10 39.81(12) . . ?
O19 Ti5 Ti10 37.17(11) . . ?
O23 Ti5 Ti10 107.54(13) . . ?
O35 Ti5 Ti10 75.23(10) . . ?
O16 Ti5 Ti2 99.81(15) . . ?
O24 Ti5 Ti2 139.77(14) . . ?
O28 Ti5 Ti2 109.84(13) . . ?
O19 Ti5 Ti2 35.08(12) . . ?
O23 Ti5 Ti2 37.95(12) . . ?
O35 Ti5 Ti2 76.54(11) . . ?
Ti10 Ti5 Ti2 70.06(4) . . ?
O18 Ti4 O26 108.2(2) . . ?
O18 Ti4 O30 119.65(19) . . ?
O26 Ti4 O30 132.2(2) . . ?
O18 Ti4 O15 99.8(2) . . ?
O26 Ti4 O15 92.69(18) . . ?
O30 Ti4 O15 80.33(17) . . ?
O18 Ti4 O25 100.9(2) . . ?
O26 Ti4 O25 97.75(19) . . ?
O30 Ti4 O25 73.80(17) . . ?
O15 Ti4 O25 152.51(18) . . ?
O18 Ti4 Ti6 111.31(14) . . ?
O26 Ti4 Ti6 125.45(15) . . ?
O30 Ti4 Ti6 35.07(12) . . ?
O15 Ti4 Ti6 115.39(12) . . ?
O25 Ti4 Ti6 39.26(12) . . ?
O8 Ti3 O2 108.0(2) . . ?
O8 Ti3 O29 110.4(2) . . ?
O2 Ti3 O29 141.5(2) . . ?
O8 Ti3 O10 102.1(2) . . ?
O2 Ti3 O10 90.6(2) . . ?
O29 Ti3 O10 82.31(18) . . ?
O8 Ti3 O22 102.4(2) . . ?
O2 Ti3 O22 94.3(2) . . ?
O29 Ti3 O22 76.85(17) . . ?
O10 Ti3 O22 152.14(19) . . ?
O8 Ti3 Ti7 114.89(17) . . ?
O2 Ti3 Ti7 121.00(18) . . ?
O29 Ti3 Ti7 37.75(12) . . ?
O10 Ti3 Ti7 116.45(14) . . ?
O22 Ti3 Ti7 39.41(12) . . ?
O4 Ti2 O7 107.2(2) . . ?
O4 Ti2 O19 110.5(2) . . ?
O7 Ti2 O19 142.3(2) . . ?
O4 Ti2 O5 101.8(2) . . ?
O7 Ti2 O5 90.5(2) . . ?
O19 Ti2 O5 81.18(18) . . ?
O4 Ti2 O23 105.8(2) . . ?
O7 Ti2 O23 93.3(2) . . ?
O19 Ti2 O23 77.46(17) . . ?
O5 Ti2 O23 149.58(19) . . ?
O4 Ti2 Ti5 116.43(18) . . ?
O7 Ti2 Ti5 121.35(16) . . ?
O19 Ti2 Ti5 38.12(12) . . ?
O5 Ti2 Ti5 115.19(14) . . ?
O23 Ti2 Ti5 39.52(12) . . ?
O3 Ti1 O1 114.4(3) . . ?
O3 Ti1 O36 122.7(2) . . ?
O1 Ti1 O36 122.7(2) . . ?
O3 Ti1 O32 100.0(2) . . ?
O1 Ti1 O32 100.1(2) . . ?
O36 Ti1 O32 75.19(17) . . ?
O3 Ti1 O14 92.3(2) . . ?
O1 Ti1 O14 93.3(2) . . ?
O36 Ti1 O14 80.82(17) . . ?
O32 Ti1 O14 156.00(17) . . ?
O3 Ti1 Ti9 120.56(19) . . ?
O1 Ti1 Ti9 114.69(18) . . ?
O36 Ti1 Ti9 35.22(13) . . ?
O32 Ti1 Ti9 40.19(12) . . ?
O14 Ti1 Ti9 115.91(12) . . ?
Ti1 O36 Ti9 110.4(2) . . ?
Ti1 O36 Ti10 140.2(2) . . ?
Ti9 O36 Ti10 107.10(18) . . ?
C81 O35 Ti5 130.0(4) . . ?
Ti6 O34 Ti7 143.9(2) . . ?
Ti6 O34 Ti8 105.11(18) . . ?
Ti7 O34 Ti8 103.0(2) . . ?
C83 O33 Ti8 126.9(4) . . ?
C67 O32 Ti1 134.0(4) . . ?
C67 O32 Ti9 124.6(4) . . ?
Ti1 O32 Ti9 101.39(18) . . ?
C83 O31 Ti7 129.9(4) . . ?
Ti4 O30 Ti6 111.2(2) . . ?
Ti4 O30 Ti8 141.8(2) . . ?
Ti6 O30 Ti8 106.88(18) . . ?
Ti3 O29 Ti8 137.8(2) . . ?
Ti3 O29 Ti7 107.00(18) . . ?
Ti8 O29 Ti7 103.96(19) . . ?
Ti5 O28 Ti9 144.7(2) . . ?
Ti5 O28 Ti10 103.38(19) . . ?
Ti9 O28 Ti10 105.19(17) . . ?
C70 O27 Ti10 153.1(4) . . ?
C57 O26 Ti4 138.7(4) . . ?
C46 O25 Ti4 132.7(4) . . ?
C46 O25 Ti6 124.8(4) . . ?
Ti4 O25 Ti6 101.69(19) . . ?
C79 O24 Ti5 133.9(4) . . ?
C64 O23 Ti2 127.2(4) . . ?
C64 O23 Ti5 130.0(4) . . ?
Ti2 O23 Ti5 102.53(18) . . ?
C68 O22 Ti3 123.0(4) . . ?
C68 O22 Ti7 133.8(4) . . ?
Ti3 O22 Ti7 102.94(17) . . ?
C66 O21 Ti7 136.1(4) . . ?
C81 O20 Ti10 127.3(4) . . ?
Ti2 O19 Ti10 140.2(2) . . ?
Ti2 O19 Ti5 106.81(18) . . ?
Ti10 O19 Ti5 103.32(19) . . ?
C56 O18 Ti4 145.7(4) . . ?
C15 O17 Ti8 156.9(6) . . ?
C63 O16 Ti5 139.2(4) . . ?
N4 O15 Ti4 118.8(3) . . ?
N1 O14 Ti1 119.1(3) . . ?
C61 O13 Ti6 146.4(4) . . ?
C74 O12 Ti9 156.1(4) . . ?
C52 O11 Ti9 139.9(4) . . ?
N3 O10 Ti3 121.9(4) . . ?
C58 O9 Ti7 140.7(4) . . ?
C6 O8 Ti3 137.6(6) . . ?
C48 O7 Ti2 141.0(4) . . ?
C87 N4 O15 115.5(5) . . ?
C87 N4 Ti8 121.2(4) . . ?
O15 N4 Ti8 122.0(4) . . ?
C80 N1 O14 115.8(5) . . ?
C80 N1 Ti10 121.1(4) . . ?
O14 N1 Ti10 122.5(4) . . ?
C38 O6 Ti6 168.6(5) . . ?
N2 O5 Ti2 121.9(4) . . ?
C29 O4 Ti2 143.5(5) . . ?
C4 O3 Ti1 146.0(8) . . ?
C36 O2 Ti3 153.8(5) . . ?
C13 O1 Ti1 139.1(5) . . ?
C86 N3 O10 115.2(5) . . ?
C86 N3 Ti8 122.8(4) . . ?
O10 N3 Ti8 121.0(4) . . ?
C69 N2 O5 115.5(5) . . ?
C69 N2 Ti10 121.8(4) . . ?
O5 N2 Ti10 122.2(4) . . ?
C78 C85 C72 120.0(6) . . ?
C78 C85 C81 119.8(5) . . ?
C72 C85 C81 120.1(5) . . ?
C82 C84 C76 120.6(5) . . ?
C82 C84 H84 119.7 . . ?
C76 C84 H84 119.7 . . ?
O33 C83 O31 126.0(5) . . ?
O33 C83 C82 116.8(5) . . ?
O31 C83 C82 117.2(5) . . ?
N3 C86 C87 113.7(6) . . ?
N3 C86 C44 124.0(6) . . ?
C87 C86 C44 122.2(5) . . ?
C84 C82 C65 120.0(6) . . ?
C84 C82 C83 120.4(5) . . ?
C65 C82 C83 119.6(5) . . ?
O35 C81 O20 125.1(5) . . ?
O35 C81 C85 118.3(5) . . ?
O20 C81 C85 116.6(5) . . ?
N1 C80 C69 114.6(6) . . ?
N1 C80 C59 122.2(6) . . ?
C69 C80 C59 123.1(6) . . ?
O24 C79 C53 109.7(5) . . ?
O24 C79 C43 107.6(5) . . ?
C53 C79 C43 112.9(6) . . ?
O24 C79 H79 108.9 . . ?
C53 C79 H79 108.9 . . ?
C43 C79 H79 108.9 . . ?
C85 C78 C75 121.1(6) . . ?
C85 C78 H78 119.5 . . ?
C75 C78 H78 119.5 . . ?
C72 C77 C76 121.5(6) . . ?
C72 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C76 C75 118.6(5) . . ?
C77 C76 C84 122.0(5) . . ?
C75 C76 C84 119.4(5) . . ?
C78 C75 C76 119.2(5) . . ?
C78 C75 C71 122.5(5) . . ?
C76 C75 C71 118.2(5) . . ?
O12 C74 C34 108.6(6) . . ?
O12 C74 C25 109.3(5) . . ?
C34 C74 C25 111.4(6) . . ?
O12 C74 H74 109.1 . . ?
C34 C74 H74 109.1 . . ?
C25 C74 H74 109.1 . . ?
C77 C72 C85 119.6(6) . . ?
C77 C72 H72 120.2 . . ?
C85 C72 H72 120.2 . . ?
C65 C71 C75 121.8(6) . . ?
C65 C71 H71 119.1 . . ?
C75 C71 H71 119.1 . . ?
O27 C70 C54 110.3(5) . . ?
O27 C70 C42 108.2(5) . . ?
C54 C70 C42 112.6(6) . . ?
O27 C70 H70 108.5 . . ?
C54 C70 H70 108.5 . . ?
C42 C70 H70 108.5 . . ?
N2 C69 C80 114.1(6) . . ?
N2 C69 C39 122.5(6) . . ?
C80 C69 C39 123.4(6) . . ?
O22 C68 C62 110.2(5) . . ?
O22 C68 C51 108.7(5) . . ?
C62 C68 C51 113.1(6) . . ?
O22 C68 H68 108.2 . . ?
C62 C68 H68 108.2 . . ?
C51 C68 H68 108.2 . . ?
O32 C67 C60 110.3(5) . . ?
O32 C67 C30 109.1(6) . . ?
C60 C67 C30 112.6(6) . . ?
O32 C67 H67 108.2 . . ?
C60 C67 H67 108.2 . . ?
C30 C67 H67 108.2 . . ?
O21 C66 C32 109.7(6) . . ?
O21 C66 C50 108.7(5) . . ?
C32 C66 C50 112.6(6) . . ?
O21 C66 H66 108.6 . . ?
C32 C66 H66 108.6 . . ?
C50 C66 H66 108.6 . . ?
C71 C65 C82 120.0(6) . . ?
C71 C65 H65 120.0 . . ?
C82 C65 H65 120.0 . . ?
O23 C64 C55 110.8(5) . . ?
O23 C64 C37 109.1(5) . . ?
C55 C64 C37 112.2(6) . . ?
O23 C64 H64 108.2 . . ?
C55 C64 H64 108.2 . . ?
C37 C64 H64 108.2 . . ?
O16 C63 C33 108.7(6) . . ?
O16 C63 C40 107.9(5) . . ?
C33 C63 C40 112.5(6) . . ?
O16 C63 H63 109.2 . . ?
C33 C63 H63 109.2 . . ?
C40 C63 H63 109.2 . . ?
C68 C62 H62A 109.5 . . ?
C68 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C68 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O13 C61 C28 107.8(5) . . ?
O13 C61 C19 109.8(6) . . ?
C28 C61 C19 112.5(6) . . ?
O13 C61 H61 108.9 . . ?
C28 C61 H61 108.9 . . ?
C19 C61 H61 108.9 . . ?
C67 C60 H60A 109.5 . . ?
C67 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C67 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C80 C59 H59A 109.5 . . ?
C80 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C80 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C58 C20 110.3(5) . . ?
O9 C58 C41 109.4(6) . . ?
C20 C58 C41 112.4(6) . . ?
O9 C58 H58 108.2 . . ?
C20 C58 H58 108.2 . . ?
C41 C58 H58 108.2 . . ?
O26 C57 C49 108.5(6) . . ?
O26 C57 C26 111.0(5) . . ?
C49 C57 C26 112.0(6) . . ?
O26 C57 H57 108.4 . . ?
C49 C57 H57 108.4 . . ?
C26 C57 H57 108.4 . . ?
O18 C56 C17 110.2(6) . . ?
O18 C56 C35 110.3(6) . . ?
C17 C56 C35 112.3(6) . . ?
O18 C56 H56 108.0 . . ?
C17 C56 H56 108.0 . . ?
C35 C56 H56 108.0 . . ?
C64 C55 H55A 109.5 . . ?
C64 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C64 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C70 C54 H54A 109.5 . . ?
C70 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C70 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C79 C53 H53A 109.5 . . ?
C79 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C79 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O11 C52 C24 109.5(6) . . ?
O11 C52 C14 110.9(6) . . ?
C24 C52 C14 112.0(6) . . ?
O11 C52 H52 108.1 . . ?
C24 C52 H52 108.1 . . ?
C14 C52 H52 108.1 . . ?
C68 C51 H51A 109.5 . . ?
C68 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C68 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C66 C50 H50A 109.5 . . ?
C66 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C66 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C57 C49 H49A 109.5 . . ?
C57 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C57 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C48 C18 110.3(6) . . ?
O7 C48 C12 109.1(6) . . ?
C18 C48 C12 111.6(7) . . ?
O7 C48 H48 108.6 . . ?
C18 C48 H48 108.6 . . ?
C12 C48 H48 108.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O25 C46 C16 111.0(7) . . ?
O25 C46 C47 112.2(6) . . ?
C16 C46 C47 115.6(7) . . ?
O25 C46 H46 105.7 . . ?
C16 C46 H46 105.7 . . ?
C47 C46 H46 105.7 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C86 C44 H44A 109.5 . . ?
C86 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C86 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C79 C43 H43A 109.5 . . ?
C79 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C79 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C70 C42 H42A 109.5 . . ?
C70 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C70 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C58 C41 H41A 109.5 . . ?
C58 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C58 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C63 C40 H40A 109.5 . . ?
C63 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C63 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C69 C39 H39A 109.5 . . ?
C69 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C69 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C38 C45 109.4(6) . . ?
O6 C38 C27 110.2(6) . . ?
C45 C38 C27 112.9(7) . . ?
O6 C38 H38 108.1 . . ?
C45 C38 H38 108.1 . . ?
C27 C38 H38 108.1 . . ?
C64 C37 H37A 109.5 . . ?
C64 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C64 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C36 C21 110.5(6) . . ?
O2 C36 C22 108.4(6) . . ?
C21 C36 C22 111.9(7) . . ?
O2 C36 H36 108.7 . . ?
C21 C36 H36 108.7 . . ?
C22 C36 H36 108.7 . . ?
C56 C35 H35A 109.5 . . ?
C56 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C56 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C74 C34 H34A 109.5 . . ?
C74 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C74 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C63 C33 H33A 109.5 . . ?
C63 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C63 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C66 C32 H32A 109.5 . . ?
C66 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C66 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C87 C31 H31A 109.5 . . ?
C87 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C87 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C67 C30 H30A 109.5 . . ?
C67 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C67 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C29 C2 110.3(8) . . ?
O4 C29 C7 112.5(7) . . ?
C2 C29 C7 114.7(9) . . ?
O4 C29 H29 106.3 . . ?
C2 C29 H29 106.3 . . ?
C7 C29 H29 106.3 . . ?
C61 C28 H28A 109.5 . . ?
C61 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C61 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C27 H27A 109.5 . . ?
C38 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C38 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C57 C26 H26A 109.5 . . ?
C57 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C57 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C74 C25 H25A 109.5 . . ?
C74 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C74 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C52 C24 H24A 109.5 . . ?
C52 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C52 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C22 H22A 109.5 . . ?
C36 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C36 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C21 H21A 109.5 . . ?
C36 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C36 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C58 C20 H20A 109.5 . . ?
C58 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C58 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C61 C19 H19A 109.5 . . ?
C61 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C61 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C48 C18 H18A 109.5 . . ?
C48 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C48 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C56 C17 H17A 109.5 . . ?
C56 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C56 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C46 C16 H16A 109.5 . . ?
C46 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C46 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O17 C15 C11 114.5(7) . . ?
O17 C15 C9 111.0(7) . . ?
C11 C15 C9 118.0(8) . . ?
O17 C15 H15 103.8 . . ?
C11 C15 H15 103.8 . . ?
C9 C15 H15 103.8 . . ?
C52 C14 H14A 109.5 . . ?
C52 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C52 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C13 C8 111.7(8) . . ?
O1 C13 C23 108.4(8) . . ?
C8 C13 C23 116.3(8) . . ?
O1 C13 H13 106.6 . . ?
C8 C13 H13 106.6 . . ?
C23 C13 H13 106.6 . . ?
C48 C12 H12A 109.5 . . ?
C48 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C48 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C15 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C8 H8A 109.5 . . ?
C13 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C13 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C7 H7A 109.5 . . ?
C29 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C29 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C6 O8 113.6(10) . . ?
C3 C6 C10 117.5(9) . . ?
O8 C6 C10 110.7(8) . . ?
C3 C6 H6 104.5 . . ?
O8 C6 H6 104.5 . . ?
C10 C6 H6 104.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C4 O3 119.5(11) . . ?
C1 C4 C5 127.4(10) . . ?
O3 C4 C5 112.7(9) . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 C2 H2A 109.5 . . ?
C29 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C29 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 120.0 . . ?
C4 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
N4 C87 C86 113.5(5) . . ?
N4 C87 C31 122.2(6) . . ?
C86 C87 C31 124.3(6) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1914956'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H169 N5 O36 Ti10'
_chemical_formula_sum            'C82 H169 N5 O36 Ti10'
_chemical_formula_weight         2311.89

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'

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

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

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

_cell_length_a                   11.8011(4)
_cell_length_b                   13.8482(7)
_cell_length_c                   18.9934(7)
_cell_angle_alpha                82.343(4)
_cell_angle_beta                 85.367(3)
_cell_angle_gamma                70.160(4)
_cell_volume                     2891.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    99.98(13)
_cell_measurement_reflns_used    6798
_cell_measurement_theta_min      4.3020
_cell_measurement_theta_max      74.3000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1213
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.187
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.688
_oxdiff_exptl_absorpt_empirical_full_max 3.541
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      99.98(13)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            20280
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11438
_reflns_number_gt                8505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2412P)²+6.2584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11438
_refine_ls_number_parameters     622
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3370
_refine_ls_wR_factor_gt          0.2935
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.029
_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
Ti3 Ti 0.58725(10) 0.64641(7) 0.21210(5) 0.0411(3) Uani 1 1 d . . . . .
Ti1 Ti 0.76498(10) 0.37651(8) 0.22623(6) 0.0468(3) Uani 1 1 d . . . . .
Ti5 Ti 0.37153(12) 0.90306(8) 0.23684(6) 0.0500(3) Uani 1 1 d . . . . .
Ti2 Ti 0.84727(10) 0.55188(9) 0.27162(5) 0.0484(3) Uani 1 1 d . . . . .
Ti4 Ti 0.65034(12) 0.82552(9) 0.26529(6) 0.0527(3) Uani 1 1 d . . . . .
O13 O 0.5417(3) 0.6034(3) 0.3168(2) 0.0406(8) Uani 1 1 d . . . . .
O6 O 0.7264(4) 0.5213(3) 0.2175(2) 0.0442(8) Uani 1 1 d . . . . .
O12 O 0.7249(4) 0.5341(3) 0.3636(2) 0.0440(8) Uani 1 1 d . . . . .
O8 O 0.5183(4) 0.7902(3) 0.2364(2) 0.0497(10) Uani 1 1 d . . . . .
O7 O 0.7254(4) 0.6859(3) 0.2509(2) 0.0495(9) Uani 1 1 d . . . . .
O5 O 0.8919(4) 0.3940(4) 0.2803(2) 0.0532(10) Uani 1 1 d . . . . .
O21 O 0.5953(5) 0.6812(4) 0.1188(2) 0.0567(11) Uani 1 1 d . . . . .
O1 O 0.5954(4) 0.4160(3) 0.2030(3) 0.0513(10) Uani 1 1 d . . . . .
O11 O 0.9499(4) 0.5564(4) 0.1956(2) 0.0577(11) Uani 1 1 d . . . . .
O20 O 0.2990(4) 1.0014(3) 0.1690(3) 0.0570(11) Uani 1 1 d . . . . .
O2 O 0.3166(5) 0.8011(3) 0.2013(3) 0.0667(15) Uani 1 1 d . . . . .
O4 O 0.8398(5) 0.3264(4) 0.1468(3) 0.0671(13) Uani 1 1 d . . . . .
O18 O 0.5037(5) 0.9563(4) 0.2560(3) 0.0697(14) Uani 1 1 d . . . . .
O10 O 0.9407(4) 0.5685(5) 0.3368(3) 0.0684(14) Uani 1 1 d . U . . .
N1 N 0.5200(5) 0.5163(4) 0.1989(2) 0.0429(10) Uani 1 1 d . . . . .
N2 N 0.3846(5) 0.6999(4) 0.2032(3) 0.0495(12) Uani 1 1 d . . . . .
O16 O 0.6734(7) 0.8274(4) 0.3564(3) 0.0852(19) Uani 1 1 d . U . . .
O3 O 0.7486(5) 0.2698(5) 0.2864(3) 0.0762(15) Uani 1 1 d . . . . .
C24 C 0.5536(5) 0.5289(4) 0.4354(3) 0.0406(9) Uani 1 1 d . U . . .
O17 O 0.7450(6) 0.8833(5) 0.2080(4) 0.0846(19) Uani 1 1 d . . . . .
C23 C 0.6122(5) 0.5575(4) 0.3668(3) 0.0419(10) Uani 1 1 d . U . . .
C26 C 0.5703(5) 0.4567(4) 0.5582(3) 0.0419(10) Uani 1 1 d . U . . .
C25 C 0.6234(5) 0.4849(4) 0.4946(3) 0.0412(10) Uani 1 1 d . U . . .
H25 H 0.7057 0.4744 0.4915 0.049 Uiso 1 1 calc R U . . .
O19 O 0.2878(8) 0.9174(5) 0.3176(3) 0.092(2) Uani 1 1 d . U . . .
C1 C 0.4081(6) 0.5282(4) 0.1948(4) 0.0497(12) Uani 1 1 d . U . . .
C3 C 0.3283(6) 0.6375(5) 0.1942(4) 0.0520(12) Uani 1 1 d . U . . .
C14 C 0.9466(7) 0.5476(6) 0.1217(3) 0.0587(15) Uani 1 1 d . U . . .
H14 H 0.8824 0.5202 0.1147 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9845(6) 0.3135(6) 0.3178(4) 0.0586(15) Uani 1 1 d . U . . .
H8 H 0.9899 0.2484 0.3005 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3598(7) 0.4422(5) 0.1933(4) 0.0608(15) Uani 1 1 d . U . . .
H2A H 0.2737 0.4697 0.1901 0.091 Uiso 1 1 calc R U . . .
H2B H 0.3944 0.4060 0.1528 0.091 Uiso 1 1 calc R U . . .
H2C H 0.3801 0.3954 0.2360 0.091 Uiso 1 1 calc R U . . .
C11 C 0.8356(7) 0.3124(6) 0.0765(4) 0.0675(17) Uani 1 1 d . U . . .
H11 H 0.9120 0.3145 0.0531 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1958(7) 0.6709(6) 0.1857(5) 0.0681(17) Uani 1 1 d . U . . .
H4A H 0.1732 0.6122 0.1797 0.102 Uiso 1 1 calc R U . . .
H4B H 0.1545 0.7011 0.2272 0.102 Uiso 1 1 calc R U . . .
H4C H 0.1742 0.7211 0.1447 0.102 Uiso 1 1 calc R U . . .
C15 C 1.0635(7) 0.4753(7) 0.0984(4) 0.0700(18) Uani 1 1 d . U . . .
H15A H 1.0621 0.4689 0.0488 0.105 Uiso 1 1 calc R U . . .
H15B H 1.1269 0.5011 0.1060 0.105 Uiso 1 1 calc R U . . .
H15C H 1.0775 0.4088 0.1254 0.105 Uiso 1 1 calc R U . . .
C16 C 0.9180(7) 0.6540(7) 0.0826(4) 0.0679(16) Uani 1 1 d . U . . .
H16A H 0.9152 0.6505 0.0327 0.102 Uiso 1 1 calc R U . . .
H16B H 0.8413 0.6975 0.0996 0.102 Uiso 1 1 calc R U . . .
H16C H 0.9793 0.6821 0.0905 0.102 Uiso 1 1 calc R U . . .
C9 C 0.9500(8) 0.3054(8) 0.3956(5) 0.078(2) Uani 1 1 d . U . . .
H9A H 1.0126 0.2511 0.4206 0.116 Uiso 1 1 calc R U . . .
H9B H 0.9394 0.3697 0.4135 0.116 Uiso 1 1 calc R U . . .
H9C H 0.8761 0.2902 0.4024 0.116 Uiso 1 1 calc R U . . .
C38 C 0.5505(12) 0.8448(7) 0.0483(5) 0.094(3) Uani 1 1 d . U . . .
H38A H 0.5550 0.8646 0.0943 0.141 Uiso 1 1 calc R U . . .
H38B H 0.6198 0.8482 0.0193 0.141 Uiso 1 1 calc R U . . .
H38C H 0.4787 0.8909 0.0262 0.141 Uiso 1 1 calc R U . . .
C17 C 0.8718(7) 0.8687(7) 0.1870(4) 0.0670(16) Uani 1 1 d . U . . .
H17 H 0.9191 0.7950 0.1942 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7353(8) 0.4031(7) 0.0405(5) 0.0743(19) Uani 1 1 d . U . . .
H13A H 0.7326 0.3931 -0.0083 0.111 Uiso 1 1 calc R U . . .
H13B H 0.6594 0.4068 0.0644 0.111 Uiso 1 1 calc R U . . .
H13C H 0.7510 0.4662 0.0427 0.111 Uiso 1 1 calc R U . . .
C5 C 0.6630(9) 0.2295(7) 0.3244(5) 0.0773(19) Uani 1 1 d . U . . .
H5 H 0.6143 0.2166 0.2896 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5116(9) 1.0590(6) 0.2563(6) 0.084(2) Uani 1 1 d . U . . .
H30 H 0.5820 1.0537 0.2826 0.100 Uiso 1 1 calc R U . . .
C39 C 0.1878(10) 0.9102(11) 0.3582(6) 0.103(3) Uani 1 1 d . U . . .
H39 H 0.1561 0.8585 0.3449 0.123 Uiso 1 1 calc R U . . .
C35 C 0.1712(9) 0.9897(8) 0.0825(6) 0.092(3) Uani 1 1 d . U . . .
H35A H 0.1278 1.0284 0.0416 0.138 Uiso 1 1 calc R U . . .
H35B H 0.2287 0.9262 0.0693 0.138 Uiso 1 1 calc R U . . .
H35C H 0.1156 0.9745 0.1184 0.138 Uiso 1 1 calc R U . . .
C19 C 0.8797(9) 0.9088(7) 0.1084(5) 0.0776(19) Uani 1 1 d . U . . .
H19A H 0.9623 0.8995 0.0942 0.116 Uiso 1 1 calc R U . . .
H19B H 0.8489 0.8711 0.0804 0.116 Uiso 1 1 calc R U . . .
H19C H 0.8329 0.9808 0.1013 0.116 Uiso 1 1 calc R U . . .
O15 O 0.6596(8) 0.4750(8) 0.6547(5) 0.054(2) Uani 0.5 1 d . . P . .
C18 C 0.9190(9) 0.9268(7) 0.2321(5) 0.077(2) Uani 1 1 d . U . . .
H18A H 1.0019 0.9176 0.2187 0.116 Uiso 1 1 calc R U . . .
H18B H 0.8724 0.9989 0.2252 0.116 Uiso 1 1 calc R U . . .
H18C H 0.9128 0.9010 0.2812 0.116 Uiso 1 1 calc R U . . .
C33 C 0.2365(11) 1.0525(8) 0.1113(6) 0.101(3) Uani 1 1 d . U . . .
O14 O 0.6966(8) 0.3216(8) 0.6259(5) 0.060(2) Uani 0.5 1 d . . P . .
C36 C 0.5476(14) 0.7418(7) 0.0560(5) 0.109(3) Uani 1 1 d D U . . .
C32 C 0.5244(9) 1.1079(7) 0.1788(6) 0.088(2) Uani 1 1 d . U . . .
H32A H 0.5295 1.1755 0.1794 0.132 Uiso 1 1 calc R U . . .
H32B H 0.5960 1.0651 0.1560 0.132 Uiso 1 1 calc R U . . .
H32C H 0.4554 1.1133 0.1530 0.132 Uiso 1 1 calc R U . . .
C34 C 0.1841(9) 1.1611(7) 0.1082(7) 0.100(3) Uani 1 1 d . U . . .
H34A H 0.1425 1.1876 0.0647 0.150 Uiso 1 1 calc R U . . .
H34B H 0.1280 1.1784 0.1478 0.150 Uiso 1 1 calc R U . . .
H34C H 0.2461 1.1909 0.1100 0.150 Uiso 1 1 calc R U . . .
C6 C 0.5842(10) 0.2995(7) 0.3689(5) 0.086(2) Uani 1 1 d . U . . .
H6A H 0.5279 0.2692 0.3935 0.128 Uiso 1 1 calc R U . . .
H6B H 0.6300 0.3146 0.4028 0.128 Uiso 1 1 calc R U . . .
H6C H 0.5410 0.3622 0.3406 0.128 Uiso 1 1 calc R U . . .
C31 C 0.4018(10) 1.1232(8) 0.2916(7) 0.099(3) Uani 1 1 d . U . . .
H31A H 0.4059 1.1912 0.2921 0.149 Uiso 1 1 calc R U . . .
H31B H 0.3328 1.1277 0.2662 0.149 Uiso 1 1 calc R U . . .
H31C H 0.3951 1.0927 0.3395 0.149 Uiso 1 1 calc R U . . .
N3 N 0.6436(8) 0.4149(8) 0.6179(5) 0.043(2) Uani 0.5 1 d . . P . .
C7 C 0.7283(11) 0.1276(7) 0.3658(6) 0.092(2) Uani 1 1 d . U . . .
H7A H 0.6706 0.1000 0.3916 0.138 Uiso 1 1 calc R U . . .
H7B H 0.7758 0.0801 0.3336 0.138 Uiso 1 1 calc R U . . .
H7C H 0.7800 0.1377 0.3986 0.138 Uiso 1 1 calc R U . . .
C10 C 1.1072(9) 0.3312(9) 0.2989(6) 0.093(2) Uani 1 1 d . U . . .
H10A H 1.1700 0.2772 0.3240 0.139 Uiso 1 1 calc R U . . .
H10B H 1.1243 0.3306 0.2486 0.139 Uiso 1 1 calc R U . . .
H10C H 1.1030 0.3968 0.3123 0.139 Uiso 1 1 calc R U . . .
C20 C 0.9678(10) 0.5965(10) 0.4011(6) 0.099(2) Uani 1 1 d . U . . .
H20 H 0.9027 0.6001 0.4372 0.119 Uiso 1 1 calc R U . . .
C37 C 0.5409(15) 0.6824(8) 0.0003(5) 0.119(3) Uani 1 1 d D U . . .
H37A H 0.5075 0.7285 -0.0409 0.178 Uiso 1 1 calc R U . . .
H37B H 0.6203 0.6378 -0.0116 0.178 Uiso 1 1 calc R U . . .
H37C H 0.4904 0.6416 0.0165 0.178 Uiso 1 1 calc R U . . .
C12 C 0.8261(11) 0.2142(8) 0.0677(7) 0.101(3) Uani 1 1 d . U . . .
H12A H 0.8236 0.2089 0.0180 0.151 Uiso 1 1 calc R U . . .
H12B H 0.8947 0.1599 0.0874 0.151 Uiso 1 1 calc R U . . .
H12C H 0.7538 0.2080 0.0918 0.151 Uiso 1 1 calc R U . . .
C21 C 0.9886(14) 0.6972(12) 0.3853(7) 0.122(3) Uani 1 1 d . U . . .
H21A H 1.0071 0.7174 0.4283 0.183 Uiso 1 1 calc R U . . .
H21B H 1.0549 0.6908 0.3514 0.183 Uiso 1 1 calc R U . . .
H21C H 0.9174 0.7487 0.3661 0.183 Uiso 1 1 calc R U . . .
C28 C 0.5568(12) 0.7983(11) 0.4422(6) 0.111(2) Uani 1 1 d . U . . .
H28A H 0.5447 0.7743 0.4911 0.167 Uiso 1 1 calc R U . . .
H28B H 0.5078 0.8695 0.4327 0.167 Uiso 1 1 calc R U . . .
H28C H 0.5346 0.7578 0.4121 0.167 Uiso 1 1 calc R U . . .
C27 C 0.6883(14) 0.7879(12) 0.4277(6) 0.117(3) Uani 1 1 d . U . . .
C29 C 0.7285(15) 0.8580(12) 0.4652(7) 0.123(3) Uani 1 1 d . U . . .
H29A H 0.7390 0.8314 0.5144 0.185 Uiso 1 1 calc R U . . .
H29B H 0.8036 0.8620 0.4439 0.185 Uiso 1 1 calc R U . . .
H29C H 0.6688 0.9256 0.4613 0.185 Uiso 1 1 calc R U . . .
C22 C 1.0885(12) 0.5147(12) 0.4267(7) 0.124(3) Uani 1 1 d . U . . .
H22A H 1.1091 0.5317 0.4702 0.187 Uiso 1 1 calc R U . . .
H22B H 1.0796 0.4476 0.4346 0.187 Uiso 1 1 calc R U . . .
H22C H 1.1512 0.5142 0.3911 0.187 Uiso 1 1 calc R U . . .
C40 C 0.1043(15) 1.0213(14) 0.3419(9) 0.150(4) Uani 1 1 d . U . . .
H40A H 0.0281 1.0297 0.3669 0.224 Uiso 1 1 calc R U . . .
H40B H 0.1400 1.0676 0.3570 0.224 Uiso 1 1 calc R U . . .
H40C H 0.0923 1.0364 0.2917 0.224 Uiso 1 1 calc R U . . .
C41 C 0.1997(15) 0.9053(14) 0.4315(8) 0.145(4) Uani 1 1 d . U . . .
H41A H 0.2513 0.8376 0.4490 0.217 Uiso 1 1 calc R U . . .
H41B H 0.2340 0.9559 0.4406 0.217 Uiso 1 1 calc R U . . .
H41C H 0.1218 0.9190 0.4553 0.217 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
Ti3 O21 1.777(4) . ?
Ti3 O6 1.938(4) . ?
Ti3 O8 1.981(4) . ?
Ti3 O13 2.081(4) . ?
Ti3 O7 2.099(4) . ?
Ti3 N1 2.250(5) . ?
Ti3 N2 2.263(6) . ?
Ti3 Ti4 3.1257(14) . ?
Ti3 Ti2 3.1380(15) . ?
Ti1 O4 1.785(5) . ?
Ti1 O3 1.798(6) . ?
Ti1 O6 1.886(4) . ?
Ti1 O1 1.959(4) . ?
Ti1 O5 1.979(4) . ?
Ti1 Ti2 3.1429(16) . ?
Ti5 O19 1.753(6) . ?
Ti5 O20 1.779(5) . ?
Ti5 O8 1.899(5) . ?
Ti5 O2 1.954(4) . ?
Ti5 O18 2.013(5) . ?
Ti5 Ti4 3.1631(18) . ?
Ti2 O10 1.809(5) . ?
Ti2 O11 1.816(5) . ?
Ti2 O7 1.937(5) . ?
Ti2 O6 2.009(4) . ?
Ti2 O5 2.055(5) . ?
Ti2 O12 2.218(4) . ?
Ti4 O16 1.778(6) . ?
Ti4 O17 1.803(6) . ?
Ti4 O7 1.881(5) . ?
Ti4 O8 1.922(4) . ?
Ti4 O18 2.036(6) . ?
O13 C23 1.266(7) . ?
O12 C23 1.255(7) . ?
O5 C8 1.426(8) . ?
O21 C36 1.401(9) . ?
O1 N1 1.367(6) . ?
O11 C14 1.430(8) . ?
O20 C33 1.347(10) . ?
O2 N2 1.355(6) . ?
O4 C11 1.381(9) . ?
O18 C30 1.456(8) . ?
O10 C20 1.420(11) . ?
N1 C1 1.282(8) . ?
N2 C3 1.292(8) . ?
O16 C27 1.394(13) . ?
O3 C5 1.418(10) . ?
C24 C25 1.394(8) . ?
C24 C26 1.405(8) 2_666 ?
C24 C23 1.496(8) . ?
O17 C17 1.469(10) . ?
C26 N3 1.419(10) . ?
C26 C25 1.387(8) . ?
C26 C24 1.405(8) 2_666 ?
C25 H25 0.9300 . ?
O19 C39 1.382(13) . ?
C1 C3 1.485(8) . ?
C1 C2 1.490(9) . ?
C3 C4 1.488(10) . ?
C14 C15 1.478(11) . ?
C14 C16 1.499(11) . ?
C14 H14 0.9800 . ?
C8 C9 1.501(11) . ?
C8 C10 1.555(13) . ?
C8 H8 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 C12 1.435(13) . ?
C11 C13 1.529(12) . ?
C11 H11 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 C36 1.426(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C17 C19 1.528(11) . ?
C17 C18 1.502(11) . ?
C17 H17 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 C6 1.414(13) . ?
C5 C7 1.506(13) . ?
C5 H5 0.9800 . ?
C30 C31 1.468(14) . ?
C30 C32 1.555(15) . ?
C30 H30 0.9800 . ?
C39 C40 1.525(19) . ?
C39 C41 1.402(18) . ?
C39 H39 0.9800 . ?
C35 C33 1.517(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O15 N3 1.224(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C33 C34 1.414(14) . ?
O14 N3 1.224(14) . ?
C36 C37 1.446(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 C21 1.486(18) . ?
C20 C22 1.555(17) . ?
C20 H20 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C28 C27 1.514(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 C29 1.491(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
O21 Ti3 O6 97.7(2) . . ?
O21 Ti3 O8 95.3(2) . . ?
O6 Ti3 O8 145.79(18) . . ?
O21 Ti3 O13 167.5(2) . . ?
O6 Ti3 O13 88.17(16) . . ?
O8 Ti3 O13 85.66(17) . . ?
O21 Ti3 O7 104.2(2) . . ?
O6 Ti3 O7 74.32(17) . . ?
O8 Ti3 O7 71.86(18) . . ?
O13 Ti3 O7 88.02(16) . . ?
O21 Ti3 N1 92.36(19) . . ?
O6 Ti3 N1 73.34(17) . . ?
O8 Ti3 N1 137.53(19) . . ?
O13 Ti3 N1 78.75(16) . . ?
O7 Ti3 N1 145.30(18) . . ?
O21 Ti3 N2 86.9(2) . . ?
O6 Ti3 N2 140.81(18) . . ?
O8 Ti3 N2 71.21(18) . . ?
O13 Ti3 N2 81.58(18) . . ?
O7 Ti3 N2 142.22(18) . . ?
N1 Ti3 N2 67.59(18) . . ?
O21 Ti3 Ti4 99.78(15) . . ?
O6 Ti3 Ti4 110.16(12) . . ?
O8 Ti3 Ti4 36.15(13) . . ?
O13 Ti3 Ti4 88.38(11) . . ?
O7 Ti3 Ti4 35.84(13) . . ?
N1 Ti3 Ti4 166.64(13) . . ?
N2 Ti3 Ti4 107.26(13) . . ?
O21 Ti3 Ti2 110.26(18) . . ?
O6 Ti3 Ti2 38.14(12) . . ?
O8 Ti3 Ti2 107.66(13) . . ?
O13 Ti3 Ti2 81.13(11) . . ?
O7 Ti3 Ti2 37.14(13) . . ?
N1 Ti3 Ti2 108.55(13) . . ?
N2 Ti3 Ti2 162.71(14) . . ?
Ti4 Ti3 Ti2 72.51(4) . . ?
O4 Ti1 O3 107.6(3) . . ?
O4 Ti1 O6 110.5(2) . . ?
O3 Ti1 O6 141.9(3) . . ?
O4 Ti1 O1 101.6(2) . . ?
O3 Ti1 O1 89.4(2) . . ?
O6 Ti1 O1 81.46(17) . . ?
O4 Ti1 O5 105.2(2) . . ?
O3 Ti1 O5 94.6(2) . . ?
O6 Ti1 O5 77.25(19) . . ?
O1 Ti1 O5 150.24(18) . . ?
O4 Ti1 Ti2 113.7(2) . . ?
O3 Ti1 Ti2 124.0(2) . . ?
O6 Ti1 Ti2 37.56(12) . . ?
O1 Ti1 Ti2 116.22(12) . . ?
O5 Ti1 Ti2 39.70(14) . . ?
O19 Ti5 O20 111.3(3) . . ?
O19 Ti5 O8 116.8(3) . . ?
O20 Ti5 O8 132.0(2) . . ?
O19 Ti5 O2 99.7(3) . . ?
O20 Ti5 O2 92.5(2) . . ?
O8 Ti5 O2 79.87(19) . . ?
O19 Ti5 O18 100.7(3) . . ?
O20 Ti5 O18 98.7(2) . . ?
O8 Ti5 O18 72.9(2) . . ?
O2 Ti5 O18 151.2(2) . . ?
O19 Ti5 Ti4 110.0(3) . . ?
O20 Ti5 Ti4 125.16(17) . . ?
O8 Ti5 Ti4 34.36(12) . . ?
O2 Ti5 Ti4 114.20(15) . . ?
O18 Ti5 Ti4 38.88(15) . . ?
O10 Ti2 O11 96.3(2) . . ?
O10 Ti2 O7 105.8(2) . . ?
O11 Ti2 O7 99.1(2) . . ?
O10 Ti2 O6 167.7(2) . . ?
O11 Ti2 O6 95.27(18) . . ?
O7 Ti2 O6 76.43(17) . . ?
O10 Ti2 O5 102.2(2) . . ?
O11 Ti2 O5 93.8(2) . . ?
O7 Ti2 O5 147.61(18) . . ?
O6 Ti2 O5 72.86(17) . . ?
O10 Ti2 O12 85.21(19) . . ?
O11 Ti2 O12 175.8(2) . . ?
O7 Ti2 O12 84.25(17) . . ?
O6 Ti2 O12 82.94(16) . . ?
O5 Ti2 O12 82.01(17) . . ?
O10 Ti2 Ti3 141.8(2) . . ?
O11 Ti2 Ti3 105.72(16) . . ?
O7 Ti2 Ti3 40.85(12) . . ?
O6 Ti2 Ti3 36.57(12) . . ?
O5 Ti2 Ti3 106.99(13) . . ?
O12 Ti2 Ti3 75.10(10) . . ?
O10 Ti2 Ti1 138.9(2) . . ?
O11 Ti2 Ti1 96.17(16) . . ?
O7 Ti2 Ti1 110.68(13) . . ?
O6 Ti2 Ti1 34.91(12) . . ?
O5 Ti2 Ti1 37.96(12) . . ?
O12 Ti2 Ti1 80.15(11) . . ?
Ti3 Ti2 Ti1 69.89(3) . . ?
O16 Ti4 O17 111.2(3) . . ?
O16 Ti4 O7 103.6(2) . . ?
O17 Ti4 O7 100.3(3) . . ?
O16 Ti4 O8 121.6(3) . . ?
O17 Ti4 O8 126.1(2) . . ?
O7 Ti4 O8 78.08(19) . . ?
O16 Ti4 O18 96.4(3) . . ?
O17 Ti4 O18 93.4(3) . . ?
O7 Ti4 O18 149.6(2) . . ?
O8 Ti4 O18 71.92(19) . . ?
O16 Ti4 Ti3 122.1(2) . . ?
O17 Ti4 Ti3 117.9(2) . . ?
O7 Ti4 Ti3 40.78(13) . . ?
O8 Ti4 Ti3 37.44(13) . . ?
O18 Ti4 Ti3 108.90(14) . . ?
O16 Ti4 Ti5 110.4(3) . . ?
O17 Ti4 Ti5 118.11(19) . . ?
O7 Ti4 Ti5 111.97(14) . . ?
O8 Ti4 Ti5 33.90(13) . . ?
O18 Ti4 Ti5 38.38(14) . . ?
Ti3 Ti4 Ti5 71.33(4) . . ?
C23 O13 Ti3 127.8(4) . . ?
Ti1 O6 Ti3 140.3(2) . . ?
Ti1 O6 Ti2 107.52(19) . . ?
Ti3 O6 Ti2 105.29(19) . . ?
C23 O12 Ti2 129.6(4) . . ?
Ti5 O8 Ti4 111.7(2) . . ?
Ti5 O8 Ti3 141.8(2) . . ?
Ti4 O8 Ti3 106.4(2) . . ?
Ti4 O7 Ti2 151.9(2) . . ?
Ti4 O7 Ti3 103.4(2) . . ?
Ti2 O7 Ti3 102.01(19) . . ?
C8 O5 Ti1 126.3(4) . . ?
C8 O5 Ti2 131.3(4) . . ?
Ti1 O5 Ti2 102.34(19) . . ?
C36 O21 Ti3 151.8(7) . . ?
N1 O1 Ti1 122.1(3) . . ?
C14 O11 Ti2 133.9(4) . . ?
C33 O20 Ti5 163.0(6) . . ?
N2 O2 Ti5 122.7(4) . . ?
C11 O4 Ti1 149.8(5) . . ?
C30 O18 Ti5 134.2(6) . . ?
C30 O18 Ti4 122.7(5) . . ?
Ti5 O18 Ti4 102.7(2) . . ?
C20 O10 Ti2 157.1(6) . . ?
C1 N1 O1 114.8(5) . . ?
C1 N1 Ti3 123.2(4) . . ?
O1 N1 Ti3 121.6(3) . . ?
C3 N2 O2 116.0(5) . . ?
C3 N2 Ti3 122.2(4) . . ?
O2 N2 Ti3 121.6(4) . . ?
C27 O16 Ti4 155.9(8) . . ?
C5 O3 Ti1 143.7(6) . . ?
C25 C24 C26 118.6(5) . 2_666 ?
C25 C24 C23 119.6(5) . . ?
C26 C24 C23 121.8(5) 2_666 . ?
C17 O17 Ti4 142.2(5) . . ?
O12 C23 O13 126.2(5) . . ?
O12 C23 C24 118.0(5) . . ?
O13 C23 C24 115.8(5) . . ?
N3 C26 C25 118.5(6) . . ?
N3 C26 C24 120.2(6) . 2_666 ?
C25 C26 C24 121.3(5) . 2_666 ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C39 O19 Ti5 149.0(7) . . ?
N1 C1 C3 113.4(5) . . ?
N1 C1 C2 124.4(6) . . ?
C3 C1 C2 122.2(6) . . ?
N2 C3 C1 113.5(5) . . ?
N2 C3 C4 123.5(6) . . ?
C1 C3 C4 123.0(6) . . ?
O11 C14 C15 108.9(6) . . ?
O11 C14 C16 107.6(6) . . ?
C15 C14 C16 113.0(7) . . ?
O11 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
C16 C14 H14 109.1 . . ?
O5 C8 C9 109.7(6) . . ?
O5 C8 C10 109.1(7) . . ?
C9 C8 C10 115.3(7) . . ?
O5 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C11 C12 113.2(8) . . ?
O4 C11 C13 109.7(6) . . ?
C12 C11 C13 112.6(8) . . ?
O4 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O17 C17 C19 108.8(7) . . ?
O17 C17 C18 109.0(7) . . ?
C19 C17 C18 110.6(7) . . ?
O17 C17 H17 109.5 . . ?
C19 C17 H17 109.5 . . ?
C18 C17 H17 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C5 C6 112.3(8) . . ?
O3 C5 C7 109.2(8) . . ?
C6 C5 C7 111.6(8) . . ?
O3 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
O18 C30 C31 108.6(8) . . ?
O18 C30 C32 110.0(7) . . ?
C31 C30 C32 110.1(9) . . ?
O18 C30 H30 109.4 . . ?
C31 C30 H30 109.4 . . ?
C32 C30 H30 109.4 . . ?
C40 C39 O19 98.7(12) . . ?
C40 C39 C41 100.9(12) . . ?
O19 C39 C41 114.0(12) . . ?
C40 C39 H39 113.9 . . ?
O19 C39 H39 113.9 . . ?
C41 C39 H39 113.9 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O20 C33 C34 118.0(11) . . ?
O20 C33 C35 111.9(8) . . ?
C34 C33 C35 120.3(9) . . ?
C37 C36 O21 113.9(7) . . ?
C37 C36 C38 127.4(9) . . ?
O21 C36 C38 115.2(7) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 N3 O15 123.4(10) . . ?
O14 N3 C26 118.1(9) . . ?
O15 N3 C26 118.1(9) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C20 C21 108.4(10) . . ?
O10 C20 C22 107.6(10) . . ?
C21 C20 C22 107.3(11) . . ?
O10 C20 H20 111.1 . . ?
C21 C20 H20 111.1 . . ?
C22 C20 H20 111.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O16 C27 C28 94.3(10) . . ?
O16 C27 C29 108.8(12) . . ?
C28 C27 C29 113.9(13) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         1.446
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.133

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1914955'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H171 N5 O36 Ti10'
_chemical_formula_sum            'C82 H171 N5 O36 Ti10'
_chemical_formula_weight         2281.91

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'

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

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

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

_cell_length_a                   12.2992(10)
_cell_length_b                   14.3904(15)
_cell_length_c                   19.0996(17)
_cell_angle_alpha                85.923(8)
_cell_angle_beta                 85.061(7)
_cell_angle_gamma                66.484(9)
_cell_volume                     3085.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4796
_cell_measurement_theta_min      67.5090
_cell_measurement_theta_max      3.9760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1205
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.39623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            21312
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         74.445
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12141
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12141
_refine_ls_number_parameters     565
_refine_ls_number_restraints     379
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1334
_refine_ls_wR_factor_ref         0.4470
_refine_ls_wR_factor_gt          0.3760
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.39999(13) 0.38468(12) 0.78104(6) 0.0813(4) Uani 1 1 d . . . . .
Ti02 Ti 0.14920(14) 0.48319(14) 0.72100(7) 0.0912(5) Uani 1 1 d . . . . .
Ti03 Ti 0.34165(17) 0.20993(14) 0.72873(9) 0.1004(5) Uani 1 1 d . . . . .
Ti04 Ti 0.23064(17) 0.65162(14) 0.76255(9) 0.1047(6) Uani 1 1 d . . . . .
Ti05 Ti 0.61103(18) 0.12312(14) 0.76282(9) 0.1067(6) Uani 1 1 d . . . . .
O10 O 0.4514(5) 0.4110(4) 0.6775(2) 0.0856(14) Uani 1 1 d . . . . .
O7 O 0.2667(5) 0.3493(5) 0.7426(3) 0.0910(15) Uani 1 1 d . . . . .
O11 O 0.2734(5) 0.4872(5) 0.6324(2) 0.0946(16) Uani 1 1 d . . . . .
O6 O 0.2625(5) 0.5121(4) 0.7754(3) 0.0882(14) Uani 1 1 d . . . . .
O8 O 0.4686(6) 0.2385(5) 0.7606(3) 0.0975(16) Uani 1 1 d . . . . .
O15 O 0.3842(7) 0.3645(6) 0.8734(4) 0.1229(17) Uani 1 1 d . U . . .
O5 O 0.1031(6) 0.6364(5) 0.7150(4) 0.1102(18) Uani 1 1 d . U . . .
O12 O 0.0601(6) 0.4683(5) 0.6553(3) 0.1046(17) Uani 1 1 d . U . . .
C21 C 0.4433(6) 0.4790(6) 0.5615(3) 0.0735(15) Uani 1 1 d . U . . .
N1 N 0.4660(8) 0.5082(6) 0.7953(4) 0.098(2) Uani 1 1 d . . . . .
C22 C 0.3792(7) 0.5221(5) 0.5038(4) 0.0793(16) Uani 1 1 d . U . . .
C23 C 0.4349(7) 0.5432(6) 0.4423(3) 0.0823(18) Uani 1 1 d . U . . .
H23 H 0.3911 0.5723 0.4033 0.099 Uiso 1 1 calc R U . . .
O18 O 0.0435(6) 0.4886(6) 0.7934(3) 0.117(2) Uani 1 1 d . . . . .
O2 O 0.6643(7) 0.2228(6) 0.7970(4) 0.124(2) Uani 1 1 d . . . . .
N2 N 0.5979(7) 0.3225(6) 0.7938(4) 0.0937(19) Uani 1 1 d . . . . .
C20 C 0.3853(7) 0.4568(6) 0.6289(3) 0.0770(16) Uani 1 1 d . U . . .
O1 O 0.3966(8) 0.6037(6) 0.7857(5) 0.140(3) Uani 1 1 d . . . . .
O14 O 0.2489(8) 0.1657(7) 0.7851(6) 0.151(3) Uani 1 1 d . . . . .
O4 O 0.1652(13) 0.7154(11) 0.8404(6) 0.203(3) Uani 1 1 d . . . . .
O9 O 0.4885(7) 0.0775(6) 0.7359(4) 0.124(2) Uani 1 1 d . U . . .
C1 C 0.5761(9) 0.4875(9) 0.8035(5) 0.107(2) Uani 1 1 d . U . . .
O3 O 0.2491(9) 0.7392(8) 0.7009(6) 0.159(3) Uani 1 1 d . U . . .
O13 O 0.3258(8) 0.1988(7) 0.6400(5) 0.144(3) Uani 1 1 d . U . . .
C3 C 0.6517(9) 0.3795(9) 0.8069(5) 0.106(2) Uani 1 1 d . U . . .
O17 O 0.7139(12) 0.0894(10) 0.6888(7) 0.192(3) Uani 1 1 d . U . . .
O16 O 0.6689(11) 0.0358(8) 0.8330(7) 0.177(3) Uani 1 1 d . . . . .
C2 C 0.6255(12) 0.5682(11) 0.8067(9) 0.151(4) Uani 1 1 d . U . . .
H2A H 0.7092 0.5363 0.8130 0.227 Uiso 1 1 calc R U . . .
H2B H 0.6123 0.6087 0.7637 0.227 Uiso 1 1 calc R U . . .
H2C H 0.5862 0.6106 0.8455 0.227 Uiso 1 1 calc R U . . .
C4 C 0.7763(11) 0.3417(10) 0.8281(8) 0.142(4) Uani 1 1 d . U . . .
H4A H 0.7965 0.3982 0.8349 0.213 Uiso 1 1 calc R U . . .
H4B H 0.7838 0.3015 0.8711 0.213 Uiso 1 1 calc R U . . .
H4C H 0.8291 0.3008 0.7918 0.213 Uiso 1 1 calc R U . . .
C17 C 0.0273(12) 0.5125(13) 0.8645(5) 0.143(4) Uani 1 1 d . U . . .
H17 H 0.0902 0.5330 0.8764 0.172 Uiso 1 1 calc R U . . .
C39 C 0.4239(12) 0.3377(9) 0.9406(6) 0.1229(17) Uani 1 1 d . U . . .
H39 H 0.5063 0.2916 0.9295 0.147 Uiso 1 1 calc R U . . .
C14 C -0.049(2) 0.4623(18) 0.6557(13) 0.216(6) Uani 1 1 d . U . . .
H14 H -0.0952 0.4851 0.7002 0.259 Uiso 1 1 calc R U . . .
C19 C -0.0878(16) 0.5953(15) 0.8769(8) 0.198(7) Uani 1 1 d . U . . .
H19A H -0.0990 0.6117 0.9256 0.297 Uiso 1 1 calc R U . . .
H19B H -0.0909 0.6536 0.8481 0.297 Uiso 1 1 calc R U . . .
H19C H -0.1494 0.5751 0.8653 0.297 Uiso 1 1 calc R U . . .
C24 C 0.139(2) 0.170(2) 0.8096(13) 0.229(7) Uani 1 1 d D U . . .
H24 H 0.0800 0.2396 0.8045 0.275 Uiso 1 1 calc R U . . .
C13 C 0.0196(18) 0.7225(14) 0.6045(10) 0.188(6) Uani 1 1 d . U . . .
H13A H -0.0503 0.7722 0.5846 0.282 Uiso 1 1 calc R U . . .
H13B H 0.0846 0.7435 0.5949 0.282 Uiso 1 1 calc R U . . .
H13C H 0.0393 0.6583 0.5841 0.282 Uiso 1 1 calc R U . . .
C7 C 0.256(2) 0.8847(19) 0.6296(14) 0.256(9) Uani 1 1 d D U . . .
H7A H 0.2987 0.9035 0.5908 0.385 Uiso 1 1 calc R U . . .
H7B H 0.1744 0.9048 0.6186 0.385 Uiso 1 1 calc R U . . .
H7C H 0.2583 0.9179 0.6708 0.385 Uiso 1 1 calc R U . . .
C41 C 0.4414(18) 0.4118(14) 0.9702(10) 0.199(5) Uani 1 1 d . U . . .
H41A H 0.3620 0.4629 0.9738 0.299 Uiso 1 1 d R U . . .
H41B H 0.4935 0.4405 0.9466 0.299 Uiso 1 1 d R U . . .
H41C H 0.4672 0.3871 1.0165 0.299 Uiso 1 1 d R U . . .
C11 C -0.0025(19) 0.7129(15) 0.6800(11) 0.193(5) Uani 1 1 d . U . . .
H11 H -0.0679 0.6902 0.6884 0.232 Uiso 1 1 calc R U . . .
C40 C 0.3809(19) 0.2712(15) 0.9763(11) 0.199(6) Uani 1 1 d . U . . .
H40A H 0.4179 0.2492 1.0201 0.298 Uiso 1 1 calc R U . . .
H40B H 0.3984 0.2135 0.9483 0.298 Uiso 1 1 calc R U . . .
H40C H 0.2964 0.3047 0.9853 0.298 Uiso 1 1 calc R U . . .
C5 C 0.307(2) 0.7787(19) 0.6421(16) 0.250(8) Uani 1 1 d D U . . .
H5 H 0.2813 0.7561 0.6019 0.300 Uiso 1 1 calc R U . . .
C30 C 0.493(2) -0.0235(15) 0.7224(12) 0.189(6) Uani 1 1 d . U . . .
H30 H 0.4160 -0.0112 0.7043 0.227 Uiso 1 1 calc R U . . .
C18 C 0.039(2) 0.4129(16) 0.9060(8) 0.208(7) Uani 1 1 d . U . . .
H18A H 0.0288 0.4242 0.9555 0.312 Uiso 1 1 calc R U . . .
H18B H -0.0207 0.3914 0.8928 0.312 Uiso 1 1 calc R U . . .
H18C H 0.1163 0.3613 0.8953 0.312 Uiso 1 1 calc R U . . .
C33 C 0.7137(17) 0.0060(13) 0.8957(10) 0.177(3) Uani 1 1 d D U . . .
H33 H 0.6431 0.0393 0.9270 0.212 Uiso 1 1 calc R U . . .
C8 C 0.154(2) 0.7814(16) 0.8912(8) 0.203(3) Uani 1 1 d D U . . .
H8 H 0.0836 0.8445 0.8847 0.244 Uiso 1 1 calc R U . . .
C27 C 0.290(2) 0.2390(19) 0.5694(13) 0.224(7) Uani 1 1 d D U . . .
H27 H 0.2231 0.3050 0.5678 0.269 Uiso 1 1 calc R U . . .
C16 C -0.113(2) 0.5238(19) 0.5959(14) 0.246(8) Uani 1 1 d . U . . .
H16A H -0.1894 0.5198 0.5959 0.368 Uiso 1 1 calc R U . . .
H16B H -0.1242 0.5932 0.5999 0.368 Uiso 1 1 calc R U . . .
H16C H -0.0681 0.4986 0.5527 0.368 Uiso 1 1 calc R U . . .
C35 C 0.8001(19) 0.0425(16) 0.9232(12) 0.233(7) Uani 1 1 d D U . . .
H35A H 0.8212 0.0119 0.9691 0.350 Uiso 1 1 calc R U . . .
H35B H 0.8703 0.0239 0.8920 0.350 Uiso 1 1 calc R U . . .
H35C H 0.7641 0.1149 0.9262 0.350 Uiso 1 1 calc R U . . .
C26 C 0.104(2) 0.1008(19) 0.7704(14) 0.251(9) Uani 1 1 d . U . . .
H26A H 0.0268 0.1050 0.7884 0.377 Uiso 1 1 calc R U . . .
H26B H 0.1013 0.1208 0.7213 0.377 Uiso 1 1 calc R U . . .
H26C H 0.1608 0.0323 0.7763 0.377 Uiso 1 1 calc R U . . .
C32 C 0.578(2) -0.0591(16) 0.6642(12) 0.227(7) Uani 1 1 d . U . . .
H32A H 0.5564 -0.0103 0.6255 0.340 Uiso 1 1 calc R U . . .
H32B H 0.6554 -0.0683 0.6779 0.340 Uiso 1 1 calc R U . . .
H32C H 0.5803 -0.1226 0.6503 0.340 Uiso 1 1 calc R U . . .
C25 C 0.137(3) 0.133(2) 0.8845(14) 0.279(9) Uani 1 1 d D U . . .
H25A H 0.0591 0.1372 0.8995 0.418 Uiso 1 1 calc R U . . .
H25B H 0.1932 0.0639 0.8890 0.418 Uiso 1 1 calc R U . . .
H25C H 0.1587 0.1744 0.9133 0.418 Uiso 1 1 calc R U . . .
C28 C 0.267(2) 0.1507(19) 0.5410(14) 0.252(8) Uani 1 1 d . U . . .
H28A H 0.2426 0.1678 0.4937 0.378 Uiso 1 1 calc R U . . .
H28B H 0.3386 0.0902 0.5413 0.378 Uiso 1 1 calc R U . . .
H28C H 0.2057 0.1395 0.5703 0.378 Uiso 1 1 calc R U . . .
C12 C -0.038(2) 0.8143(16) 0.7190(12) 0.219(6) Uani 1 1 d . U . . .
H12A H -0.0515 0.8024 0.7684 0.328 Uiso 1 1 calc R U . . .
H12B H 0.0245 0.8383 0.7114 0.328 Uiso 1 1 calc R U . . .
H12C H -0.1097 0.8644 0.7009 0.328 Uiso 1 1 calc R U . . .
C29 C 0.401(2) 0.2354(19) 0.5273(13) 0.253(8) Uani 1 1 d D U . . .
H29A H 0.3822 0.2613 0.4802 0.380 Uiso 1 1 calc R U . . .
H29B H 0.4339 0.2761 0.5488 0.380 Uiso 1 1 calc R U . . .
H29C H 0.4587 0.1666 0.5261 0.380 Uiso 1 1 calc R U . . .
C10 C 0.1429(19) 0.7311(14) 0.9604(8) 0.203(3) Uani 1 1 d D U . . .
H10A H 0.0915 0.7946 0.9800 0.305 Uiso 1 1 d R U . . .
H10B H 0.2037 0.6944 0.9920 0.305 Uiso 1 1 d R U . . .
H10C H 0.0974 0.6919 0.9534 0.305 Uiso 1 1 d R U . . .
N3 N 0.267(3) 0.5491(19) 0.5030(15) 0.175(9) Uani 0.5 1 d . U P . .
H3A H 0.2269 0.5405 0.5402 0.210 Uiso 0.5 1 calc R U P . .
H3B H 0.2315 0.5758 0.4652 0.210 Uiso 0.5 1 calc R U P . .
C9 C 0.259(2) 0.8022(16) 0.8926(9) 0.203(3) Uani 1 1 d . U . . .
H9A H 0.2477 0.8487 0.9288 0.305 Uiso 1 1 calc R U . . .
H9B H 0.3257 0.7402 0.9019 0.305 Uiso 1 1 calc R U . . .
H9C H 0.2734 0.8316 0.8479 0.305 Uiso 1 1 calc R U . . .
C31 C 0.493(2) -0.0709(17) 0.7860(13) 0.227(7) Uani 1 1 d . U . . .
H31A H 0.4255 -0.0299 0.8149 0.341 Uiso 1 1 calc R U . . .
H31B H 0.4896 -0.1353 0.7803 0.341 Uiso 1 1 calc R U . . .
H31C H 0.5647 -0.0810 0.8079 0.341 Uiso 1 1 calc R U . . .
C15 C -0.033(2) 0.3607(18) 0.6440(13) 0.235(8) Uani 1 1 d . U . . .
H15A H -0.1088 0.3566 0.6443 0.352 Uiso 1 1 calc R U . . .
H15B H 0.0096 0.3408 0.5993 0.352 Uiso 1 1 calc R U . . .
H15C H 0.0121 0.3162 0.6806 0.352 Uiso 1 1 calc R U . . .
C6 C 0.439(2) 0.7147(18) 0.6357(13) 0.253(9) Uani 1 1 d D U . . .
H6A H 0.4521 0.6450 0.6469 0.379 Uiso 1 1 calc R U . . .
H6B H 0.4691 0.7212 0.5885 0.379 Uiso 1 1 calc R U . . .
H6C H 0.4783 0.7371 0.6678 0.379 Uiso 1 1 calc R U . . .
C34 C 0.741(2) -0.1045(13) 0.9151(12) 0.227(7) Uani 1 1 d D U . . .
H34A H 0.7726 -0.1212 0.9606 0.340 Uiso 1 1 calc R U . . .
H34B H 0.6689 -0.1161 0.9161 0.340 Uiso 1 1 calc R U . . .
H34C H 0.7975 -0.1464 0.8808 0.340 Uiso 1 1 calc R U . . .
C42 C 0.7703(16) 0.1238(15) 0.6272(11) 0.192(3) Uani 1 1 d D U . . .
H42 H 0.7214 0.1863 0.6020 0.230 Uiso 1 1 calc R U . . .
C43 C 0.818(2) 0.0291(17) 0.5882(13) 0.265(8) Uani 1 1 d D U . . .
H43A H 0.8463 -0.0282 0.6207 0.398 Uiso 1 1 calc R U . . .
H43B H 0.8819 0.0290 0.5557 0.398 Uiso 1 1 calc R U . . .
H43C H 0.7559 0.0249 0.5628 0.398 Uiso 1 1 calc R U . . .
C44 C 0.8828(16) 0.1164(13) 0.6486(10) 0.192(3) Uani 1 1 d D U . . .
H44A H 0.8698 0.1644 0.6841 0.288 Uiso 1 1 calc R U . . .
H44B H 0.9275 0.1308 0.6087 0.288 Uiso 1 1 calc R U . . .
H44C H 0.9262 0.0490 0.6672 0.288 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
Ti01 O15 1.774(8) . ?
Ti01 O6 1.940(6) . ?
Ti01 O8 1.983(6) . ?
Ti01 O10 2.080(4) . ?
Ti01 O7 2.100(5) . ?
Ti01 N2 2.262(8) . ?
Ti01 N1 2.270(8) . ?
Ti01 Ti02 3.119(2) . ?
Ti01 Ti03 3.124(2) . ?
Ti02 O18 1.798(6) . ?
Ti02 O12 1.812(7) . ?
Ti02 O7 1.933(6) . ?
Ti02 O6 1.992(6) . ?
Ti02 O5 2.043(7) . ?
Ti02 O11 2.194(5) . ?
Ti02 Ti04 3.139(3) . ?
Ti03 O13 1.747(10) . ?
Ti03 O14 1.771(8) . ?
Ti03 O7 1.871(6) . ?
Ti03 O8 1.921(6) . ?
Ti03 O9 2.042(8) . ?
Ti03 Ti05 3.149(3) . ?
Ti04 O3 1.731(11) . ?
Ti04 O4 1.760(11) . ?
Ti04 O6 1.887(6) . ?
Ti04 O1 1.956(9) . ?
Ti04 O5 1.969(7) . ?
Ti05 O16 1.759(12) . ?
Ti05 O17 1.771(14) . ?
Ti05 O8 1.873(7) . ?
Ti05 O2 1.966(8) . ?
Ti05 O9 1.985(8) . ?
O10 C20 1.253(8) . ?
O11 C20 1.264(9) . ?
O15 C39 1.386(13) . ?
O5 C11 1.50(2) . ?
O12 C14 1.38(2) . ?
C21 C22 1.371(10) . ?
C21 C23 1.398(10) 2_666 ?
C21 C20 1.495(9) . ?
N1 C1 1.286(12) . ?
N1 O1 1.306(11) . ?
C22 N3 1.28(3) . ?
C22 C23 1.386(10) . ?
C23 C21 1.398(10) 2_666 ?
C23 H23 0.9300 . ?
O18 C17 1.403(11) . ?
O2 N2 1.338(10) . ?
N2 C3 1.290(12) . ?
O14 C24 1.37(3) . ?
O4 C8 1.365(19) . ?
O9 C30 1.473(19) . ?
C1 C3 1.458(15) . ?
C1 C2 1.516(15) . ?
O3 C5 1.48(3) . ?
O13 C27 1.46(2) . ?
C3 C4 1.490(14) . ?
O17 C42 1.47(2) . ?
O16 C33 1.331(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C17 C19 1.45(2) . ?
C17 C18 1.55(2) . ?
C17 H17 0.9800 . ?
C39 C41 1.339(19) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9800 . ?
C14 C15 1.43(3) . ?
C14 C16 1.47(3) . ?
C14 H14 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 C25 1.492(10) . ?
C24 C26 1.50(3) . ?
C24 H24 0.9800 . ?
C13 C11 1.45(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7 C5 1.410(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9607 . ?
C11 C12 1.57(2) . ?
C11 H11 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 C6 1.505(10) . ?
C5 H5 0.9800 . ?
C30 C31 1.35(2) . ?
C30 C32 1.43(2) . ?
C30 H30 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C33 C35 1.504(10) . ?
C33 C34 1.514(9) . ?
C33 H33 0.9800 . ?
C8 C9 1.44(3) . ?
C8 C10 1.483(9) . ?
C8 H8 0.9800 . ?
C27 C29 1.508(10) . ?
C27 C28 1.55(3) . ?
C27 H27 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9604 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C42 C44 1.437(12) . ?
C42 C43 1.479(16) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O15 Ti01 O6 96.1(3) . . ?
O15 Ti01 O8 94.9(3) . . ?
O6 Ti01 O8 146.1(3) . . ?
O15 Ti01 O10 167.9(3) . . ?
O6 Ti01 O10 89.0(2) . . ?
O8 Ti01 O10 86.9(2) . . ?
O15 Ti01 O7 103.8(3) . . ?
O6 Ti01 O7 74.4(2) . . ?
O8 Ti01 O7 71.8(3) . . ?
O10 Ti01 O7 88.2(2) . . ?
O15 Ti01 N2 86.4(3) . . ?
O6 Ti01 N2 141.2(3) . . ?
O8 Ti01 N2 71.5(3) . . ?
O10 Ti01 N2 82.8(2) . . ?
O7 Ti01 N2 142.6(3) . . ?
O15 Ti01 N1 91.3(3) . . ?
O6 Ti01 N1 73.8(3) . . ?
O8 Ti01 N1 137.9(3) . . ?
O10 Ti01 N1 79.6(2) . . ?
O7 Ti01 N1 146.1(3) . . ?
N2 Ti01 N1 67.4(3) . . ?
O15 Ti01 Ti02 109.4(3) . . ?
O6 Ti01 Ti02 38.09(17) . . ?
O8 Ti01 Ti02 108.09(18) . . ?
O10 Ti01 Ti02 81.31(15) . . ?
O7 Ti01 Ti02 37.45(17) . . ?
N2 Ti01 Ti02 164.10(18) . . ?
N1 Ti01 Ti02 108.9(2) . . ?
O15 Ti01 Ti03 100.4(2) . . ?
O6 Ti01 Ti03 110.04(18) . . ?
O8 Ti01 Ti03 36.19(18) . . ?
O10 Ti01 Ti03 88.04(17) . . ?
O7 Ti01 Ti03 35.61(17) . . ?
N2 Ti01 Ti03 107.5(2) . . ?
N1 Ti01 Ti03 167.0(2) . . ?
Ti02 Ti01 Ti03 72.53(6) . . ?
O18 Ti02 O12 94.7(3) . . ?
O18 Ti02 O7 97.9(3) . . ?
O12 Ti02 O7 106.6(3) . . ?
O18 Ti02 O6 96.8(3) . . ?
O12 Ti02 O6 167.4(3) . . ?
O7 Ti02 O6 77.1(2) . . ?
O18 Ti02 O5 93.9(3) . . ?
O12 Ti02 O5 101.6(3) . . ?
O7 Ti02 O5 148.3(3) . . ?
O6 Ti02 O5 72.3(3) . . ?
O18 Ti02 O11 176.3(3) . . ?
O12 Ti02 O11 85.7(3) . . ?
O7 Ti02 O11 85.5(2) . . ?
O6 Ti02 O11 82.5(2) . . ?
O5 Ti02 O11 82.4(3) . . ?
O18 Ti02 Ti01 106.6(2) . . ?
O12 Ti02 Ti01 142.6(2) . . ?
O7 Ti02 Ti01 41.34(16) . . ?
O6 Ti02 Ti01 36.93(17) . . ?
O5 Ti02 Ti01 107.0(2) . . ?
O11 Ti02 Ti01 74.98(15) . . ?
O18 Ti02 Ti04 99.9(2) . . ?
O12 Ti02 Ti04 137.1(2) . . ?
O7 Ti02 Ti04 110.94(17) . . ?
O6 Ti02 Ti04 34.87(17) . . ?
O5 Ti02 Ti04 37.7(2) . . ?
O11 Ti02 Ti04 77.43(18) . . ?
Ti01 Ti02 Ti04 69.63(5) . . ?
O13 Ti03 O14 112.1(5) . . ?
O13 Ti03 O7 104.2(3) . . ?
O14 Ti03 O7 100.2(4) . . ?
O13 Ti03 O8 123.0(4) . . ?
O14 Ti03 O8 123.6(4) . . ?
O7 Ti03 O8 78.3(3) . . ?
O13 Ti03 O9 94.5(4) . . ?
O14 Ti03 O9 94.6(4) . . ?
O7 Ti03 O9 149.4(3) . . ?
O8 Ti03 O9 71.2(3) . . ?
O13 Ti03 Ti01 122.2(3) . . ?
O14 Ti03 Ti01 117.5(4) . . ?
O7 Ti03 Ti01 40.81(17) . . ?
O8 Ti03 Ti01 37.54(19) . . ?
O9 Ti03 Ti01 108.7(2) . . ?
O13 Ti03 Ti05 111.5(3) . . ?
O14 Ti03 Ti05 115.9(3) . . ?
O7 Ti03 Ti05 111.74(18) . . ?
O8 Ti03 Ti05 33.43(19) . . ?
O9 Ti03 Ti05 37.9(2) . . ?
Ti01 Ti03 Ti05 70.98(6) . . ?
O3 Ti04 O4 107.7(6) . . ?
O3 Ti04 O6 141.6(4) . . ?
O4 Ti04 O6 110.6(5) . . ?
O3 Ti04 O1 91.0(5) . . ?
O4 Ti04 O1 97.7(6) . . ?
O6 Ti04 O1 81.7(3) . . ?
O3 Ti04 O5 94.9(4) . . ?
O4 Ti04 O5 107.0(5) . . ?
O6 Ti04 O5 76.2(3) . . ?
O1 Ti04 O5 151.3(3) . . ?
O3 Ti04 Ti02 121.7(4) . . ?
O4 Ti04 Ti02 117.7(5) . . ?
O6 Ti04 Ti02 37.11(17) . . ?
O1 Ti04 Ti02 115.4(2) . . ?
O5 Ti04 Ti02 39.4(2) . . ?
O16 Ti05 O17 109.1(6) . . ?
O16 Ti05 O8 129.2(4) . . ?
O17 Ti05 O8 121.7(5) . . ?
O16 Ti05 O2 93.1(4) . . ?
O17 Ti05 O2 96.1(5) . . ?
O8 Ti05 O2 80.4(3) . . ?
O16 Ti05 O9 99.7(5) . . ?
O17 Ti05 O9 101.3(5) . . ?
O8 Ti05 O9 73.5(3) . . ?
O2 Ti05 O9 153.6(3) . . ?
O16 Ti05 Ti03 123.2(4) . . ?
O17 Ti05 Ti03 115.2(4) . . ?
O8 Ti05 Ti03 34.42(19) . . ?
O2 Ti05 Ti03 114.9(2) . . ?
O9 Ti05 Ti03 39.2(2) . . ?
C20 O10 Ti01 127.4(5) . . ?
Ti03 O7 Ti02 152.1(3) . . ?
Ti03 O7 Ti01 103.6(3) . . ?
Ti02 O7 Ti01 101.2(3) . . ?
C20 O11 Ti02 130.4(4) . . ?
Ti04 O6 Ti01 138.0(3) . . ?
Ti04 O6 Ti02 108.0(3) . . ?
Ti01 O6 Ti02 105.0(3) . . ?
Ti05 O8 Ti03 112.1(3) . . ?
Ti05 O8 Ti01 141.6(3) . . ?
Ti03 O8 Ti01 106.3(3) . . ?
C39 O15 Ti01 155.2(8) . . ?
C11 O5 Ti04 131.6(9) . . ?
C11 O5 Ti02 125.5(9) . . ?
Ti04 O5 Ti02 102.9(3) . . ?
C14 O12 Ti02 135.6(12) . . ?
C22 C21 C23 119.5(6) . 2_666 ?
C22 C21 C20 121.4(7) . . ?
C23 C21 C20 119.1(6) 2_666 . ?
C1 N1 O1 117.1(8) . . ?
C1 N1 Ti01 121.7(7) . . ?
O1 N1 Ti01 120.6(6) . . ?
N3 C22 C21 124.2(15) . . ?
N3 C22 C23 115.5(15) . . ?
C21 C22 C23 120.2(7) . . ?
C22 C23 C21 120.2(7) . 2_666 ?
C22 C23 H23 119.9 . . ?
C21 C23 H23 119.9 2_666 . ?
C17 O18 Ti02 137.0(7) . . ?
N2 O2 Ti05 122.2(5) . . ?
C3 N2 O2 115.2(8) . . ?
C3 N2 Ti01 122.4(7) . . ?
O2 N2 Ti01 122.0(6) . . ?
O10 C20 O11 125.5(6) . . ?
O10 C20 C21 117.4(6) . . ?
O11 C20 C21 117.1(6) . . ?
N1 O1 Ti04 124.0(6) . . ?
C24 O14 Ti03 151.6(13) . . ?
C8 O4 Ti04 153.5(14) . . ?
C30 O9 Ti05 132.1(10) . . ?
C30 O9 Ti03 125.0(10) . . ?
Ti05 O9 Ti03 102.9(3) . . ?
N1 C1 C3 114.7(8) . . ?
N1 C1 C2 123.2(11) . . ?
C3 C1 C2 122.1(10) . . ?
C5 O3 Ti04 157.6(12) . . ?
C27 O13 Ti03 153.9(12) . . ?
N2 C3 C1 113.5(8) . . ?
N2 C3 C4 124.8(11) . . ?
C1 C3 C4 121.6(9) . . ?
C42 O17 Ti05 147.5(12) . . ?
C33 O16 Ti05 155.2(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O18 C17 C19 109.4(12) . . ?
O18 C17 C18 105.3(12) . . ?
C19 C17 C18 113.5(14) . . ?
O18 C17 H17 109.5 . . ?
C19 C17 H17 109.5 . . ?
C18 C17 H17 109.5 . . ?
C41 C39 C40 124.8(16) . . ?
C41 C39 O15 113.0(13) . . ?
C40 C39 O15 112.9(13) . . ?
C41 C39 H39 100.2 . . ?
C40 C39 H39 100.2 . . ?
O15 C39 H39 100.2 . . ?
O12 C14 C15 110(2) . . ?
O12 C14 C16 109(2) . . ?
C15 C14 C16 106(2) . . ?
O12 C14 H14 110.8 . . ?
C15 C14 H14 110.8 . . ?
C16 C14 H14 110.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O14 C24 C25 112(2) . . ?
O14 C24 C26 111(2) . . ?
C25 C24 C26 105(2) . . ?
O14 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C26 C24 H24 109.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C41 H41A 101.2 . . ?
C39 C41 H41B 119.7 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 107.1 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C11 O5 112.6(17) . . ?
C13 C11 C12 114.0(18) . . ?
O5 C11 C12 106.3(16) . . ?
C13 C11 H11 107.9 . . ?
O5 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C5 O3 115(2) . . ?
C7 C5 C6 125(3) . . ?
O3 C5 C6 110(2) . . ?
C7 C5 H5 100.4 . . ?
O3 C5 H5 100.4 . . ?
C6 C5 H5 100.4 . . ?
C31 C30 C32 127(2) . . ?
C31 C30 O9 106.2(18) . . ?
C32 C30 O9 105.5(17) . . ?
C31 C30 H30 105.5 . . ?
C32 C30 H30 105.5 . . ?
O9 C30 H30 105.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O16 C33 C35 122.9(17) . . ?
O16 C33 C34 113.6(16) . . ?
C35 C33 C34 113.0(18) . . ?
O16 C33 H33 100.9 . . ?
C35 C33 H33 100.9 . . ?
C34 C33 H33 100.9 . . ?
O4 C8 C9 111.7(17) . . ?
O4 C8 C10 107.8(16) . . ?
C9 C8 C10 105.4(18) . . ?
O4 C8 H8 110.6 . . ?
C9 C8 H8 110.6 . . ?
C10 C8 H8 110.6 . . ?
O13 C27 C29 107(2) . . ?
O13 C27 C28 101.0(19) . . ?
C29 C27 C28 103(2) . . ?
O13 C27 H27 114.8 . . ?
C29 C27 H27 114.8 . . ?
C28 C27 H27 114.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C10 H10A 91.8 . . ?
C8 C10 H10B 128.8 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 105.9 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 N3 H3A 120.0 . . ?
C22 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C42 O17 105.9(17) . . ?
C44 C42 C43 96.2(12) . . ?
O17 C42 C43 98.7(18) . . ?
C44 C42 H42 117.5 . . ?
O17 C42 H42 117.5 . . ?
C43 C42 H42 117.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         1.015
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1914959'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C111 H220 N4 O57 Ti16'
_chemical_formula_sum            'C111 H220 N4 O57 Ti16'
_chemical_formula_weight         3288.79

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

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

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

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

_cell_length_a                   15.4097(7)
_cell_length_b                   15.8879(6)
_cell_length_c                   17.9294(7)
_cell_angle_alpha                109.617(3)
_cell_angle_beta                 96.107(3)
_cell_angle_gamma                95.889(3)
_cell_volume                     4066.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6703
_cell_measurement_theta_min      3.6990
_cell_measurement_theta_max      26.6570

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78515
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            29913
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14264
_reflns_number_gt                8534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14264
_refine_ls_number_parameters     855
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.1228
_refine_ls_wR_factor_ref         0.4190
_refine_ls_wR_factor_gt          0.3639
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003

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
Ti3 Ti 0.17901(8) 0.48431(9) 0.30848(8) 0.0408(4) Uani 1 1 d . . . . .
Ti4 Ti 0.25631(9) 0.34771(9) 0.17164(8) 0.0419(4) Uani 1 1 d . U . . .
Ti8 Ti 0.49449(9) 0.43341(10) 0.72574(8) 0.0441(4) Uani 1 1 d . . . . .
Ti2 Ti 0.29719(9) 0.59982(9) 0.23643(8) 0.0446(4) Uani 1 1 d . . . . .
Ti7 Ti 0.46371(9) 0.32834(10) 0.21591(8) 0.0458(4) Uani 1 1 d . U . . .
Ti5 Ti 0.14633(11) 0.24022(10) 0.25333(10) 0.0568(5) Uani 1 1 d . . . . .
Ti1 Ti 0.22794(10) 0.73031(10) 0.38505(10) 0.0552(5) Uani 1 1 d . . . . .
Ti6 Ti 0.31550(12) 0.16084(10) 0.12895(10) 0.0611(5) Uani 1 1 d . U . . .
O23 O 0.2943(3) 0.4669(3) 0.3770(3) 0.0404(11) Uani 1 1 d . . . . .
O21 O 0.3507(3) 0.3678(3) 0.2821(3) 0.0412(12) Uani 1 1 d . . . . .
O25 O 0.5923(3) 0.3861(3) 0.6629(3) 0.0423(12) Uani 1 1 d . . . . .
O8 O 0.2685(3) 0.4762(3) 0.2173(3) 0.0453(13) Uani 1 1 d . . . . .
O22 O 0.5155(3) 0.3477(4) 0.3208(3) 0.0509(13) Uani 1 1 d . . . . .
O10 O 0.1708(3) 0.3580(3) 0.2431(3) 0.0460(13) Uani 1 1 d . . . . .
O5 O 0.2211(3) 0.6045(3) 0.3127(3) 0.0463(13) Uani 1 1 d . . . . .
O24 O 0.6535(4) 0.3044(3) 0.5603(3) 0.0516(13) Uani 1 1 d . . . . .
O26 O 0.4373(4) 0.4262(4) 0.6262(3) 0.0551(14) Uani 1 1 d . . . . .
O19 O 0.3597(3) 0.2965(3) 0.1374(3) 0.0463(13) Uani 1 1 d . . . . .
O11 O 0.2219(4) 0.2170(4) 0.1706(3) 0.0545(14) Uani 1 1 d . . . . .
O7 O 0.4158(4) 0.5950(4) 0.1983(3) 0.0552(15) Uani 1 1 d . . . . .
O28 O 0.5112(4) 0.5497(4) 0.7767(3) 0.0536(14) Uani 1 1 d . . . . .
O9 O 0.0695(3) 0.4880(4) 0.2686(3) 0.0565(15) Uani 1 1 d . . . . .
O4 O 0.3055(4) 0.7356(3) 0.3023(3) 0.0552(15) Uani 1 1 d . . . . .
O1 O 0.1750(4) 0.6668(4) 0.4507(4) 0.0646(16) Uani 1 1 d . . . . .
O6 O 0.2356(4) 0.6110(5) 0.1524(4) 0.0718(18) Uani 1 1 d . U . . .
O15 O 0.1948(4) 0.3304(4) 0.0763(3) 0.0629(15) Uani 1 1 d . U . . .
O20 O 0.5546(4) 0.2956(4) 0.1648(4) 0.0665(16) Uani 1 1 d . U . . .
O27 O 0.4010(4) 0.3773(5) 0.7508(3) 0.0699(19) Uani 1 1 d . . . . .
O18 O 0.4225(4) 0.1936(4) 0.2009(4) 0.0673(17) Uani 1 1 d . . . . .
N1 N 0.1617(4) 0.5779(4) 0.4289(4) 0.0478(16) Uani 1 1 d . . . . .
O2 O 0.2595(4) 0.8359(4) 0.4670(4) 0.0733(18) Uani 1 1 d . . . . .
N2 N 0.1275(5) 0.4075(5) 0.3823(4) 0.0529(17) Uani 1 1 d . . . . .
C49 C 0.5304(6) 0.3691(6) 0.5291(6) 0.0624(7) Uani 1 1 d . U . . .
O17 O 0.3152(5) 0.1269(4) 0.0230(4) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.1306(4) 0.7574(4) 0.3415(4) 0.0745(19) Uani 1 1 d . . . . .
C45 C 0.4153(6) 0.4018(6) 0.4167(6) 0.0624(7) Uani 1 1 d . U . . .
O16 O 0.2836(5) 0.0511(4) 0.1324(4) 0.088(2) Uani 1 1 d . U . . .
C47 C 0.4931(6) 0.3636(6) 0.3931(6) 0.0628(7) Uani 1 1 d . U . . .
O12 O 0.1140(5) 0.3169(4) 0.3553(4) 0.078(2) Uani 1 1 d . . . . .
C50 C 0.4546(6) 0.4056(6) 0.5504(6) 0.0624(7) Uani 1 1 d . U . . .
C51 C 0.5968(6) 0.3501(6) 0.5859(6) 0.0625(7) Uani 1 1 d . U . . .
C48 C 0.5469(6) 0.3461(6) 0.4488(5) 0.0625(7) Uani 1 1 d . U . . .
H48 H 0.5959 0.3184 0.4342 0.075 Uiso 1 1 calc R U . . .
C46 C 0.3992(6) 0.4221(6) 0.4938(5) 0.0627(7) Uani 1 1 d . U . . .
H46 H 0.3491 0.4479 0.5081 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3498(6) 0.4139(6) 0.3546(6) 0.0624(7) Uani 1 1 d . U . . .
C20 C 0.1228(8) 0.4479(7) 0.4556(6) 0.0759(14) Uani 1 1 d . U . . .
C19 C 0.1410(7) 0.5457(7) 0.4830(6) 0.0759(14) Uani 1 1 d . U . . .
O14 O 0.0410(6) 0.1856(6) 0.2025(5) 0.124(4) Uani 1 1 d . . . . .
O13 O 0.1905(7) 0.1745(6) 0.3036(5) 0.117(3) Uani 1 1 d . U . . .
C13 C 0.4359(9) 0.5736(9) 0.1155(6) 0.101(2) Uani 1 1 d . U . . .
H13 H 0.4972 0.5619 0.1179 0.121 Uiso 1 1 calc R U . . .
C14 C 0.3827(9) 0.4882(9) 0.0606(6) 0.102(2) Uani 1 1 d . U . . .
H14A H 0.3933 0.4401 0.0800 0.153 Uiso 1 1 calc R U . . .
H14B H 0.3990 0.4746 0.0081 0.153 Uiso 1 1 calc R U . . .
H14C H 0.3212 0.4943 0.0582 0.153 Uiso 1 1 calc R U . . .
C21 C 0.1347(7) 0.6061(7) 0.5673(6) 0.0765(14) Uani 1 1 d . U . . .
H21A H 0.1888 0.6116 0.6018 0.115 Uiso 1 1 calc R U . . .
H21B H 0.0866 0.5801 0.5864 0.115 Uiso 1 1 calc R U . . .
H21C H 0.1247 0.6647 0.5673 0.115 Uiso 1 1 calc R U . . .
C22 C 0.1000(7) 0.3990(7) 0.5125(6) 0.0762(14) Uani 1 1 d . U . . .
H22A H 0.0407 0.3675 0.4955 0.114 Uiso 1 1 calc R U . . .
H22B H 0.1047 0.4422 0.5657 0.114 Uiso 1 1 calc R U . . .
H22C H 0.1401 0.3566 0.5122 0.114 Uiso 1 1 calc R U . . .
C23 C -0.0198(9) 0.4453(12) 0.2474(10) 0.129(3) Uani 1 1 d . U . . .
H23 H -0.0313 0.4098 0.2815 0.155 Uiso 1 1 calc R U . . .
C7 C 0.3500(10) 0.8088(8) 0.2842(10) 0.116(3) Uani 1 1 d . U . . .
H7 H 0.3553 0.7874 0.2271 0.139 Uiso 1 1 calc R U . . .
C35 C 0.3515(11) 0.1522(11) -0.0351(9) 0.129(3) Uani 1 1 d . U . . .
H35 H 0.3427 0.2151 -0.0249 0.155 Uiso 1 1 calc R U . . .
C15 C 0.4361(9) 0.6548(9) 0.0947(7) 0.102(2) Uani 1 1 d . U . . .
H15A H 0.3884 0.6856 0.1148 0.153 Uiso 1 1 calc R U . . .
H15B H 0.4290 0.6383 0.0375 0.153 Uiso 1 1 calc R U . . .
H15C H 0.4911 0.6939 0.1180 0.153 Uiso 1 1 calc R U . . .
C52 C 0.3134(15) 0.3343(17) 0.7291(14) 0.214(5) Uani 1 1 d D U . . .
H52 H 0.2903 0.3768 0.7060 0.257 Uiso 1 1 calc R U . . .
C41 C 0.4841(6) 0.1397(6) 0.2308(6) 0.0645(7) Uani 1 1 d . U . . .
H41 H 0.5382 0.1816 0.2584 0.077 Uiso 1 1 calc R U . . .
C9 C 0.4388(9) 0.8354(8) 0.3303(9) 0.116(3) Uani 1 1 d . U . . .
H9A H 0.4350 0.8635 0.3861 0.175 Uiso 1 1 calc R U . . .
H9B H 0.4723 0.8773 0.3124 0.175 Uiso 1 1 calc R U . . .
H9C H 0.4675 0.7829 0.3227 0.175 Uiso 1 1 calc R U . . .
C1 C 0.313(2) 0.8833(14) 0.5426(12) 0.216(5) Uani 1 1 d . U . . .
H1 H 0.3693 0.8604 0.5392 0.259 Uiso 1 1 calc R U . . .
C36 C 0.3013(11) 0.0980(10) -0.1176(8) 0.129(3) Uani 1 1 d . U . . .
H36A H 0.2947 0.0349 -0.1248 0.194 Uiso 1 1 calc R U . . .
H36B H 0.3332 0.1085 -0.1575 0.194 Uiso 1 1 calc R U . . .
H36C H 0.2441 0.1162 -0.1227 0.194 Uiso 1 1 calc R U . . .
C16 C 0.1462(10) 0.2825(11) 0.0040(8) 0.120(2) Uani 1 1 d . U . . .
C4 C 0.0697(12) 0.8232(14) 0.3671(13) 0.162(4) Uani 1 1 d . U . . .
H4 H 0.1043 0.8832 0.3947 0.195 Uiso 1 1 calc R U . . .
C8 C 0.2955(10) 0.8844(8) 0.3007(9) 0.116(3) Uani 1 1 d . U . . .
H8A H 0.2341 0.8597 0.2848 0.174 Uiso 1 1 calc R U . . .
H8B H 0.3115 0.9223 0.2710 0.174 Uiso 1 1 calc R U . . .
H8C H 0.3061 0.9194 0.3569 0.174 Uiso 1 1 calc R U . . .
C17 C 0.0794(10) 0.2178(10) -0.0041(7) 0.120(2) Uani 1 1 d . U . . .
H17A H 0.1009 0.1729 0.0148 0.180 Uiso 1 1 calc R U . . .
H17B H 0.0541 0.1903 -0.0595 0.180 Uiso 1 1 calc R U . . .
H17C H 0.0352 0.2438 0.0266 0.180 Uiso 1 1 calc R U . . .
C37 C 0.4460(10) 0.1516(10) -0.0292(9) 0.129(3) Uani 1 1 d . U . . .
H37A H 0.4747 0.1946 0.0214 0.194 Uiso 1 1 calc R U . . .
H37B H 0.4675 0.1673 -0.0718 0.194 Uiso 1 1 calc R U . . .
H37C H 0.4584 0.0923 -0.0332 0.194 Uiso 1 1 calc R U . . .
C24 C -0.0743(9) 0.5237(11) 0.2673(9) 0.129(3) Uani 1 1 d . U . . .
H24A H -0.0625 0.5572 0.3238 0.194 Uiso 1 1 calc R U . . .
H24B H -0.1359 0.5000 0.2520 0.194 Uiso 1 1 calc R U . . .
H24C H -0.0584 0.5628 0.2386 0.194 Uiso 1 1 calc R U . . .
C43 C 0.4445(6) 0.1135(6) 0.2920(6) 0.0661(8) Uani 1 1 d . U . . .
H43A H 0.4325 0.1664 0.3327 0.099 Uiso 1 1 calc R U . . .
H43B H 0.4846 0.0839 0.3156 0.099 Uiso 1 1 calc R U . . .
H43C H 0.3904 0.0730 0.2678 0.099 Uiso 1 1 calc R U . . .
C5 C 0.0173(11) 0.8010(13) 0.4217(12) 0.163(4) Uani 1 1 d . U . . .
H5A H -0.0231 0.7465 0.3934 0.244 Uiso 1 1 calc R U . . .
H5B H -0.0152 0.8494 0.4446 0.244 Uiso 1 1 calc R U . . .
H5C H 0.0554 0.7922 0.4637 0.244 Uiso 1 1 calc R U . . .
C6 C 0.0156(11) 0.8232(13) 0.2898(12) 0.162(4) Uani 1 1 d . U . . .
H6A H 0.0440 0.8689 0.2729 0.244 Uiso 1 1 calc R U . . .
H6B H -0.0426 0.8354 0.2996 0.244 Uiso 1 1 calc R U . . .
H6C H 0.0118 0.7651 0.2485 0.244 Uiso 1 1 calc R U . . .
C25 C -0.0374(9) 0.3858(11) 0.1644(9) 0.130(3) Uani 1 1 d . U . . .
H25A H -0.0142 0.4167 0.1314 0.194 Uiso 1 1 calc R U . . .
H25B H -0.0999 0.3683 0.1482 0.194 Uiso 1 1 calc R U . . .
H25C H -0.0097 0.3330 0.1586 0.194 Uiso 1 1 calc R U . . .
C10 C 0.1653(9) 0.6303(13) 0.1166(10) 0.139(3) Uani 1 1 d D U . . .
H10 H 0.1699 0.6918 0.1553 0.166 Uiso 1 1 calc R U . . .
C18 C 0.1592(10) 0.3252(10) -0.0521(7) 0.120(2) Uani 1 1 d . U . . .
H18A H 0.1830 0.3877 -0.0244 0.180 Uiso 1 1 calc R U . . .
H18B H 0.1039 0.3208 -0.0843 0.180 Uiso 1 1 calc R U . . .
H18C H 0.1998 0.2962 -0.0859 0.180 Uiso 1 1 calc R U . . .
C32 C 0.2471(12) -0.0393(11) 0.0987(11) 0.145(3) Uani 1 1 d . U . . .
H32 H 0.2775 -0.0649 0.1350 0.174 Uiso 1 1 calc R U . . .
C30 C 0.2708(7) 0.1905(7) 0.4246(6) 0.0722(9) Uani 1 1 d . U . . .
H30A H 0.3195 0.2170 0.4066 0.108 Uiso 1 1 calc R U . . .
H30B H 0.2920 0.1549 0.4546 0.108 Uiso 1 1 calc R U . . .
H30C H 0.2429 0.2375 0.4580 0.108 Uiso 1 1 calc R U . . .
C34 C 0.1586(11) -0.0524(11) 0.1125(10) 0.146(3) Uani 1 1 d . U . . .
H34A H 0.1557 -0.0235 0.1683 0.218 Uiso 1 1 calc R U . . .
H34B H 0.1381 -0.1159 0.0966 0.218 Uiso 1 1 calc R U . . .
H34C H 0.1221 -0.0266 0.0817 0.218 Uiso 1 1 calc R U . . .
C42 C 0.5083(7) 0.0720(6) 0.1590(6) 0.0676(9) Uani 1 1 d . U . . .
H42A H 0.4589 0.0255 0.1333 0.101 Uiso 1 1 calc R U . . .
H42B H 0.5572 0.0458 0.1750 0.101 Uiso 1 1 calc R U . . .
H42C H 0.5246 0.1010 0.1224 0.101 Uiso 1 1 calc R U . . .
C31 C 0.1351(6) 0.0875(7) 0.3760(6) 0.0753(10) Uani 1 1 d D U . . .
H31A H 0.1034 0.1292 0.4108 0.113 Uiso 1 1 calc R U . . .
H31B H 0.1542 0.0464 0.4011 0.113 Uiso 1 1 calc R U . . .
H31C H 0.0974 0.0541 0.3263 0.113 Uiso 1 1 calc R U . . .
C38 C 0.6416(11) 0.3244(11) 0.1722(9) 0.131(3) Uani 1 1 d D U . . .
C26 C -0.0390(17) 0.133(2) 0.1909(14) 0.273(7) Uani 1 1 d D U . . .
C39 C 0.6601(10) 0.3733(11) 0.1174(9) 0.132(3) Uani 1 1 d D U . . .
H39A H 0.7011 0.3448 0.0839 0.198 Uiso 1 1 calc R U . . .
H39B H 0.6850 0.4348 0.1480 0.198 Uiso 1 1 calc R U . . .
H39C H 0.6063 0.3721 0.0845 0.198 Uiso 1 1 calc R U . . .
C3 C 0.3317(18) 0.9759(12) 0.5566(12) 0.216(5) Uani 1 1 d . U . . .
H3A H 0.3630 0.9848 0.5157 0.325 Uiso 1 1 calc R U . . .
H3B H 0.3676 1.0054 0.6080 0.325 Uiso 1 1 calc R U . . .
H3C H 0.2777 1.0010 0.5558 0.325 Uiso 1 1 calc R U . . .
C2 C 0.2772(19) 0.8599(13) 0.6021(12) 0.216(5) Uani 1 1 d . U . . .
H2A H 0.2523 0.9106 0.6336 0.325 Uiso 1 1 d R U . . .
H2B H 0.3227 0.8466 0.6355 0.325 Uiso 1 1 d R U . . .
H2C H 0.2320 0.8083 0.5792 0.325 Uiso 1 1 d R U . . .
C29 C 0.2118(6) 0.1371(7) 0.3605(6) 0.0750(10) Uani 1 1 d D U . . .
H29 H 0.2448 0.0892 0.3332 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0779(9) 0.5995(12) 0.1323(9) 0.139(3) Uani 1 1 d D U . . .
H11A H 0.0735 0.5672 0.1668 0.167 Uiso 1 1 calc R U . . .
H11B H 0.0273 0.6123 0.1077 0.167 Uiso 1 1 calc R U . . .
C12 C 0.1686(10) 0.6564(12) 0.0528(9) 0.139(3) Uani 1 1 d . U . . .
H12A H 0.2171 0.7041 0.0644 0.208 Uiso 1 1 calc R U . . .
H12B H 0.1145 0.6777 0.0410 0.208 Uiso 1 1 calc R U . . .
H12C H 0.1765 0.6061 0.0074 0.208 Uiso 1 1 calc R U . . .
C27 C -0.0881(15) 0.1634(19) 0.2596(13) 0.274(7) Uani 1 1 d D U . . .
H27A H -0.0472 0.2045 0.3043 0.410 Uiso 1 1 d R U . . .
H27B H -0.1105 0.1121 0.2724 0.410 Uiso 1 1 d R U . . .
H27C H -0.1361 0.1934 0.2482 0.410 Uiso 1 1 d R U . . .
C40 C 0.7028(10) 0.3321(11) 0.2368(9) 0.132(3) Uani 1 1 d . U . . .
H40A H 0.6999 0.3867 0.2802 0.198 Uiso 1 1 calc R U . . .
H40B H 0.7608 0.3339 0.2220 0.198 Uiso 1 1 calc R U . . .
H40C H 0.6903 0.2811 0.2533 0.198 Uiso 1 1 calc R U . . .
C33 C 0.2704(11) -0.0876(10) 0.0273(10) 0.146(3) Uani 1 1 d . U . . .
H33A H 0.2800 -0.0489 -0.0032 0.219 Uiso 1 1 calc R U . . .
H33B H 0.2240 -0.1364 -0.0019 0.219 Uiso 1 1 calc R U . . .
H33C H 0.3237 -0.1114 0.0366 0.219 Uiso 1 1 calc R U . . .
C53 C 0.3134(15) 0.2576(16) 0.6499(12) 0.215(5) Uani 1 1 d D U . . .
H53A H 0.3727 0.2558 0.6381 0.322 Uiso 1 1 calc R U . . .
H53B H 0.2771 0.2678 0.6078 0.322 Uiso 1 1 calc R U . . .
H53C H 0.2906 0.2012 0.6543 0.322 Uiso 1 1 calc R U . . .
C28 C -0.0549(16) 0.0628(18) 0.1097(13) 0.274(7) Uani 1 1 d D U . . .
H28A H -0.0922 0.0132 0.1144 0.410 Uiso 1 1 d R U . . .
H28B H -0.0842 0.0832 0.0704 0.410 Uiso 1 1 d R U . . .
H28C H -0.0007 0.0434 0.0935 0.410 Uiso 1 1 d R U . . .
C54 C 0.2648(15) 0.3568(16) 0.8003(12) 0.215(5) Uani 1 1 d D U . . .
H54A H 0.2887 0.3305 0.8375 0.322 Uiso 1 1 calc R U . . .
H54B H 0.2033 0.3331 0.7827 0.322 Uiso 1 1 calc R U . . .
H54C H 0.2714 0.4212 0.8259 0.322 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
Ti3 O9 1.776(5) . ?
Ti3 O5 1.926(5) . ?
Ti3 O10 1.938(5) . ?
Ti3 O23 2.147(5) . ?
Ti3 N1 2.235(7) . ?
Ti3 O8 2.228(6) . ?
Ti3 N2 2.232(7) . ?
Ti3 Ti4 3.119(2) . ?
Ti3 Ti2 3.1241(19) . ?
Ti4 O15 1.783(5) . ?
Ti4 O8 1.907(5) . ?
Ti4 O10 1.916(5) . ?
Ti4 O19 1.928(5) . ?
Ti4 O11 2.083(5) . ?
Ti4 O21 2.237(5) . ?
Ti4 Ti6 3.068(2) . ?
Ti4 Ti5 3.0900(19) . ?
Ti4 Ti7 3.2810(19) . ?
Ti8 O28 1.741(6) . ?
Ti8 O27 1.794(5) . ?
Ti8 O26 1.866(5) . ?
Ti8 O25 2.032(5) . ?
Ti8 O7 2.027(5) 2_666 ?
Ti8 Ti2 3.3421(19) 2_666 ?
Ti2 O6 1.763(5) . ?
Ti2 O8 1.874(5) . ?
Ti2 O5 1.883(6) . ?
Ti2 O7 2.019(6) . ?
Ti2 O4 2.065(6) . ?
Ti2 O25 2.281(5) 2_666 ?
Ti2 Ti1 3.144(2) . ?
Ti2 Ti8 3.3420(19) 2_666 ?
Ti7 O20 1.782(6) . ?
Ti7 O22 1.873(5) . ?
Ti7 O28 1.893(6) 2_666 ?
Ti7 O19 1.918(5) . ?
Ti7 O18 2.087(6) . ?
Ti7 O21 2.235(5) . ?
Ti7 Ti6 3.152(2) . ?
Ti5 O13 1.735(8) . ?
Ti5 O14 1.756(7) . ?
Ti5 O11 1.944(6) . ?
Ti5 O10 1.943(5) . ?
Ti5 O12 1.974(7) . ?
Ti1 O3 1.776(6) . ?
Ti1 O2 1.799(6) . ?
Ti1 O5 1.969(5) . ?
Ti1 O1 1.974(6) . ?
Ti1 O4 2.020(6) . ?
Ti1 O24 2.189(5) 2_666 ?
Ti6 O16 1.786(7) . ?
Ti6 O17 1.791(7) . ?
Ti6 O11 1.866(6) . ?
Ti6 O18 1.890(6) . ?
Ti6 O19 2.142(5) . ?
O23 C44 1.263(11) . ?
O21 C44 1.262(10) . ?
O25 C51 1.318(11) . ?
O25 Ti2 2.281(5) 2_666 ?
O22 C47 1.325(10) . ?
O24 C51 1.222(11) . ?
O24 Ti1 2.189(5) 2_666 ?
O26 C50 1.350(11) . ?
O7 C13 1.482(12) . ?
O7 Ti8 2.027(5) 2_666 ?
O28 Ti7 1.893(6) 2_666 ?
O9 C23 1.421(14) . ?
O4 C7 1.437(12) . ?
O1 N1 1.320(8) . ?
O6 C10 1.318(15) . ?
O15 C16 1.355(13) . ?
O20 C38 1.348(16) . ?
O27 C52 1.40(2) . ?
O18 C41 1.513(11) . ?
N1 C19 1.292(11) . ?
O2 C1 1.423(19) . ?
N2 C20 1.267(11) . ?
N2 O12 1.342(9) . ?
C49 C50 1.390(13) . ?
C49 C48 1.421(13) . ?
C49 C51 1.491(12) . ?
O17 C35 1.386(17) . ?
O3 C4 1.467(17) . ?
C45 C46 1.366(13) . ?
C45 C47 1.438(13) . ?
C45 C44 1.497(12) . ?
O16 C32 1.386(15) . ?
C47 C48 1.349(12) . ?
C50 C46 1.367(12) . ?
C20 C19 1.450(14) . ?
C20 C22 1.525(13) . ?
C19 C21 1.515(13) . ?
O14 C26 1.37(2) . ?
O13 C29 1.370(12) . ?
C13 C15 1.458(17) . ?
C13 C14 1.479(15) . ?
C23 C25 1.448(19) . ?
C23 C24 1.54(2) . ?
C7 C9 1.463(18) . ?
C7 C8 1.50(2) . ?
C35 C37 1.45(2) . ?
C35 C36 1.514(16) . ?
C52 C54 1.506(15) . ?
C52 C53 1.528(15) . ?
C41 C43 1.465(13) . ?
C41 C42 1.486(13) . ?
C1 C2 1.39(3) . ?
C1 C3 1.40(2) . ?
C16 C17 1.337(17) . ?
C16 C18 1.410(17) . ?
C4 C5 1.44(2) . ?
C4 C6 1.54(2) . ?
C10 C12 1.345(18) . ?
C10 C11 1.473(9) . ?
C32 C33 1.36(2) . ?
C32 C34 1.42(2) . ?
C30 C29 1.354(12) . ?
C31 C29 1.456(8) . ?
C38 C40 1.377(18) . ?
C38 C39 1.475(9) . ?
C26 C28 1.486(10) . ?
C26 C27 1.482(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
O9 Ti3 O5 93.2(2) . . ?
O9 Ti3 O10 91.5(2) . . ?
O5 Ti3 O10 142.5(2) . . ?
O9 Ti3 O23 165.2(2) . . ?
O5 Ti3 O23 96.9(2) . . ?
O10 Ti3 O23 87.1(2) . . ?
O9 Ti3 N1 90.9(3) . . ?
O5 Ti3 N1 73.6(2) . . ?
O10 Ti3 N1 143.5(2) . . ?
O23 Ti3 N1 81.6(2) . . ?
O9 Ti3 O8 110.5(2) . . ?
O5 Ti3 O8 70.8(2) . . ?
O10 Ti3 O8 72.8(2) . . ?
O23 Ti3 O8 83.16(18) . . ?
N1 Ti3 O8 139.0(2) . . ?
O9 Ti3 N2 90.3(3) . . ?
O5 Ti3 N2 142.5(3) . . ?
O10 Ti3 N2 74.6(2) . . ?
O23 Ti3 N2 75.1(2) . . ?
N1 Ti3 N2 69.0(3) . . ?
O8 Ti3 N2 141.4(2) . . ?
O9 Ti3 Ti4 106.7(2) . . ?
O5 Ti3 Ti4 108.04(18) . . ?
O10 Ti3 Ti4 35.74(15) . . ?
O23 Ti3 Ti4 80.47(14) . . ?
N1 Ti3 Ti4 162.06(17) . . ?
O8 Ti3 Ti4 37.31(13) . . ?
N2 Ti3 Ti4 106.61(19) . . ?
O9 Ti3 Ti2 104.25(19) . . ?
O5 Ti3 Ti2 34.44(17) . . ?
O10 Ti3 Ti2 108.71(16) . . ?
O23 Ti3 Ti2 90.11(13) . . ?
N1 Ti3 Ti2 105.92(17) . . ?
O8 Ti3 Ti2 36.34(13) . . ?
N2 Ti3 Ti2 164.79(18) . . ?
Ti4 Ti3 Ti2 73.63(5) . . ?
O15 Ti4 O8 99.7(3) . . ?
O15 Ti4 O10 105.4(3) . . ?
O8 Ti4 O10 81.0(2) . . ?
O15 Ti4 O19 99.5(3) . . ?
O8 Ti4 O19 116.9(2) . . ?
O10 Ti4 O19 146.4(2) . . ?
O15 Ti4 O11 96.2(2) . . ?
O8 Ti4 O11 154.0(2) . . ?
O10 Ti4 O11 75.1(2) . . ?
O19 Ti4 O11 80.2(2) . . ?
O15 Ti4 O21 171.6(2) . . ?
O8 Ti4 O21 81.59(19) . . ?
O10 Ti4 O21 83.0(2) . . ?
O19 Ti4 O21 72.76(19) . . ?
O11 Ti4 O21 85.7(2) . . ?
O15 Ti4 Ti6 97.2(2) . . ?
O8 Ti4 Ti6 156.67(16) . . ?
O10 Ti4 Ti6 109.86(17) . . ?
O19 Ti4 Ti6 43.78(15) . . ?
O11 Ti4 Ti6 36.54(16) . . ?
O21 Ti4 Ti6 79.44(13) . . ?
O15 Ti4 Ti5 107.39(19) . . ?
O8 Ti4 Ti5 116.53(18) . . ?
O10 Ti4 Ti5 37.11(16) . . ?
O19 Ti4 Ti5 113.57(16) . . ?
O11 Ti4 Ti5 38.27(16) . . ?
O21 Ti4 Ti5 79.09(13) . . ?
Ti6 Ti4 Ti5 72.89(5) . . ?
O15 Ti4 Ti3 110.9(2) . . ?
O8 Ti4 Ti3 45.08(17) . . ?
O10 Ti4 Ti3 36.21(15) . . ?
O19 Ti4 Ti3 146.27(15) . . ?
O11 Ti4 Ti3 109.76(16) . . ?
O21 Ti4 Ti3 75.91(13) . . ?
Ti6 Ti4 Ti3 139.79(6) . . ?
Ti5 Ti4 Ti3 71.60(5) . . ?
O15 Ti4 Ti7 129.0(2) . . ?
O8 Ti4 Ti7 97.31(15) . . ?
O10 Ti4 Ti7 124.68(16) . . ?
O19 Ti4 Ti7 31.37(14) . . ?
O11 Ti4 Ti7 88.38(17) . . ?
O21 Ti4 Ti7 42.79(13) . . ?
Ti6 Ti4 Ti7 59.43(5) . . ?
Ti5 Ti4 Ti7 107.04(6) . . ?
Ti3 Ti4 Ti7 115.07(5) . . ?
O28 Ti8 O27 112.4(3) . . ?
O28 Ti8 O26 101.0(3) . . ?
O27 Ti8 O26 94.7(2) . . ?
O28 Ti8 O25 114.7(2) . . ?
O27 Ti8 O25 132.2(3) . . ?
O26 Ti8 O25 83.9(2) . . ?
O28 Ti8 O7 95.9(2) . 2_666 ?
O27 Ti8 O7 94.7(3) . 2_666 ?
O26 Ti8 O7 155.8(3) . 2_666 ?
O25 Ti8 O7 73.3(2) . 2_666 ?
O28 Ti8 Ti2 97.03(19) . 2_666 ?
O27 Ti8 Ti2 124.6(2) . 2_666 ?
O26 Ti8 Ti2 125.33(18) . 2_666 ?
O25 Ti8 Ti2 42.00(13) . 2_666 ?
O7 Ti8 Ti2 34.22(16) 2_666 2_666 ?
O6 Ti2 O8 101.8(3) . . ?
O6 Ti2 O5 107.5(3) . . ?
O8 Ti2 O5 80.2(2) . . ?
O6 Ti2 O7 98.6(3) . . ?
O8 Ti2 O7 97.4(2) . . ?
O5 Ti2 O7 153.7(2) . . ?
O6 Ti2 O4 92.4(3) . . ?
O8 Ti2 O4 154.4(3) . . ?
O5 Ti2 O4 75.2(2) . . ?
O7 Ti2 O4 101.6(2) . . ?
O6 Ti2 O25 162.8(2) . 2_666 ?
O8 Ti2 O25 91.27(19) . 2_666 ?
O5 Ti2 O25 85.6(2) . 2_666 ?
O7 Ti2 O25 68.3(2) . 2_666 ?
O4 Ti2 O25 80.0(2) . 2_666 ?
O6 Ti2 Ti3 109.7(2) . . ?
O8 Ti2 Ti3 44.80(17) . . ?
O5 Ti2 Ti3 35.35(15) . . ?
O7 Ti2 Ti3 135.70(17) . . ?
O4 Ti2 Ti3 110.29(17) . . ?
O25 Ti2 Ti3 87.48(13) 2_666 . ?
O6 Ti2 Ti1 104.9(3) . . ?
O8 Ti2 Ti1 115.68(18) . . ?
O5 Ti2 Ti1 36.18(15) . . ?
O7 Ti2 Ti1 133.62(17) . . ?
O4 Ti2 Ti1 39.14(16) . . ?
O25 Ti2 Ti1 78.89(14) 2_666 . ?
Ti3 Ti2 Ti1 71.16(5) . . ?
O6 Ti2 Ti8 132.7(2) . 2_666 ?
O8 Ti2 Ti8 85.03(16) . 2_666 ?
O5 Ti2 Ti8 119.76(16) . 2_666 ?
O7 Ti2 Ti8 34.37(14) . 2_666 ?
O4 Ti2 Ti8 101.05(16) . 2_666 ?
O25 Ti2 Ti8 36.58(14) 2_666 2_666 ?
Ti3 Ti2 Ti8 107.61(5) . 2_666 ?
Ti1 Ti2 Ti8 114.07(5) . 2_666 ?
O20 Ti7 O22 99.4(3) . . ?
O20 Ti7 O28 93.6(3) . 2_666 ?
O22 Ti7 O28 95.5(2) . 2_666 ?
O20 Ti7 O19 107.9(3) . . ?
O22 Ti7 O19 149.1(2) . . ?
O28 Ti7 O19 96.8(2) 2_666 . ?
O20 Ti7 O18 89.7(3) . . ?
O22 Ti7 O18 89.2(2) . . ?
O28 Ti7 O18 173.7(2) 2_666 . ?
O19 Ti7 O18 77.0(2) . . ?
O20 Ti7 O21 178.7(3) . . ?
O22 Ti7 O21 79.5(2) . . ?
O28 Ti7 O21 87.3(2) 2_666 . ?
O19 Ti7 O21 72.96(19) . . ?
O18 Ti7 O21 89.5(2) . . ?
O20 Ti7 Ti6 102.4(2) . . ?
O22 Ti7 Ti6 118.87(18) . . ?
O28 Ti7 Ti6 138.31(17) 2_666 . ?
O19 Ti7 Ti6 41.70(16) . . ?
O18 Ti7 Ti6 35.43(18) . . ?
O21 Ti7 Ti6 77.56(13) . . ?
O20 Ti7 Ti4 138.2(2) . . ?
O22 Ti7 Ti4 122.23(17) . . ?
O28 Ti7 Ti4 85.75(18) 2_666 . ?
O19 Ti7 Ti4 31.54(16) . . ?
O18 Ti7 Ti4 88.20(18) . . ?
O21 Ti7 Ti4 42.83(12) . . ?
Ti6 Ti7 Ti4 56.91(5) . . ?
O13 Ti5 O14 108.5(5) . . ?
O13 Ti5 O11 97.2(4) . . ?
O14 Ti5 O11 104.7(3) . . ?
O13 Ti5 O10 140.6(4) . . ?
O14 Ti5 O10 110.6(4) . . ?
O11 Ti5 O10 77.7(2) . . ?
O13 Ti5 O12 88.6(4) . . ?
O14 Ti5 O12 99.7(4) . . ?
O11 Ti5 O12 151.6(3) . . ?
O10 Ti5 O12 80.2(2) . . ?
O13 Ti5 Ti4 123.7(3) . . ?
O14 Ti5 Ti4 116.9(3) . . ?
O11 Ti5 Ti4 41.56(16) . . ?
O10 Ti5 Ti4 36.50(16) . . ?
O12 Ti5 Ti4 113.39(17) . . ?
O3 Ti1 O2 97.5(3) . . ?
O3 Ti1 O5 99.0(3) . . ?
O2 Ti1 O5 163.4(3) . . ?
O3 Ti1 O1 99.2(3) . . ?
O2 Ti1 O1 94.3(3) . . ?
O5 Ti1 O1 80.4(2) . . ?
O3 Ti1 O4 98.7(3) . . ?
O2 Ti1 O4 105.7(3) . . ?
O5 Ti1 O4 74.5(2) . . ?
O1 Ti1 O4 151.0(2) . . ?
O3 Ti1 O24 179.0(3) . 2_666 ?
O2 Ti1 O24 82.7(3) . 2_666 ?
O5 Ti1 O24 80.8(2) . 2_666 ?
O1 Ti1 O24 79.8(2) . 2_666 ?
O4 Ti1 O24 82.2(2) . 2_666 ?
O3 Ti1 Ti2 103.2(2) . . ?
O2 Ti1 Ti2 142.0(2) . . ?
O5 Ti1 Ti2 34.37(16) . . ?
O1 Ti1 Ti2 112.99(19) . . ?
O4 Ti1 Ti2 40.18(15) . . ?
O24 Ti1 Ti2 77.19(15) 2_666 . ?
O16 Ti6 O17 97.2(3) . . ?
O16 Ti6 O11 99.5(3) . . ?
O17 Ti6 O11 117.8(3) . . ?
O16 Ti6 O18 98.8(3) . . ?
O17 Ti6 O18 121.0(3) . . ?
O11 Ti6 O18 114.7(3) . . ?
O16 Ti6 O19 174.1(3) . . ?
O17 Ti6 O19 88.2(3) . . ?
O11 Ti6 O19 80.0(2) . . ?
O18 Ti6 O19 76.3(2) . . ?
O16 Ti6 Ti4 141.1(3) . . ?
O17 Ti6 Ti4 103.2(3) . . ?
O11 Ti6 Ti4 41.65(17) . . ?
O18 Ti6 Ti4 98.5(2) . . ?
O19 Ti6 Ti4 38.52(14) . . ?
O16 Ti6 Ti7 138.2(3) . . ?
O17 Ti6 Ti7 109.0(2) . . ?
O11 Ti6 Ti7 96.32(17) . . ?
O18 Ti6 Ti7 39.79(19) . . ?
O19 Ti6 Ti7 36.57(14) . . ?
Ti4 Ti6 Ti7 63.65(5) . . ?
C44 O23 Ti3 129.1(5) . . ?
C44 O21 Ti7 130.5(5) . . ?
C44 O21 Ti4 131.1(6) . . ?
Ti7 O21 Ti4 94.38(18) . . ?
C51 O25 Ti8 133.7(5) . . ?
C51 O25 Ti2 124.8(5) . 2_666 ?
Ti8 O25 Ti2 101.4(2) . 2_666 ?
Ti2 O8 Ti4 163.3(3) . . ?
Ti2 O8 Ti3 98.9(2) . . ?
Ti4 O8 Ti3 97.6(2) . . ?
C47 O22 Ti7 139.8(6) . . ?
Ti4 O10 Ti3 108.0(2) . . ?
Ti4 O10 Ti5 106.4(3) . . ?
Ti3 O10 Ti5 138.7(3) . . ?
Ti2 O5 Ti3 110.2(3) . . ?
Ti2 O5 Ti1 109.4(2) . . ?
Ti3 O5 Ti1 138.9(3) . . ?
C51 O24 Ti1 134.8(6) . 2_666 ?
C50 O26 Ti8 138.2(6) . . ?
Ti7 O19 Ti4 117.1(2) . . ?
Ti7 O19 Ti6 101.7(2) . . ?
Ti4 O19 Ti6 97.7(2) . . ?
Ti6 O11 Ti5 147.5(3) . . ?
Ti6 O11 Ti4 101.8(3) . . ?
Ti5 O11 Ti4 100.2(2) . . ?
C13 O7 Ti2 128.6(6) . . ?
C13 O7 Ti8 115.1(7) . 2_666 ?
Ti2 O7 Ti8 111.4(2) . 2_666 ?
Ti8 O28 Ti7 153.8(3) . 2_666 ?
C23 O9 Ti3 147.0(9) . . ?
C7 O4 Ti1 133.2(8) . . ?
C7 O4 Ti2 125.9(8) . . ?
Ti1 O4 Ti2 100.7(2) . . ?
N1 O1 Ti1 122.8(5) . . ?
C10 O6 Ti2 152.2(9) . . ?
C16 O15 Ti4 156.6(9) . . ?
C38 O20 Ti7 138.4(8) . . ?
C52 O27 Ti8 148.7(11) . . ?
C41 O18 Ti6 133.2(5) . . ?
C41 O18 Ti7 120.7(5) . . ?
Ti6 O18 Ti7 104.8(3) . . ?
C19 N1 O1 116.2(8) . . ?
C19 N1 Ti3 119.9(6) . . ?
O1 N1 Ti3 123.8(5) . . ?
C1 O2 Ti1 146.8(12) . . ?
C20 N2 O12 117.2(7) . . ?
C20 N2 Ti3 120.4(6) . . ?
O12 N2 Ti3 121.5(5) . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 C51 123.9(9) . . ?
C48 C49 C51 116.4(9) . . ?
C35 O17 Ti6 142.6(7) . . ?
C4 O3 Ti1 137.0(10) . . ?
C46 C45 C47 120.4(9) . . ?
C46 C45 C44 120.5(9) . . ?
C47 C45 C44 119.0(9) . . ?
C32 O16 Ti6 153.6(10) . . ?
O22 C47 C48 118.9(9) . . ?
O22 C47 C45 123.4(8) . . ?
C48 C47 C45 117.6(9) . . ?
N2 O12 Ti5 124.2(5) . . ?
O26 C50 C46 120.8(9) . . ?
O26 C50 C49 120.3(8) . . ?
C46 C50 C49 118.9(9) . . ?
O24 C51 O25 122.9(8) . . ?
O24 C51 C49 119.9(9) . . ?
O25 C51 C49 117.3(8) . . ?
C47 C48 C49 121.4(10) . . ?
C50 C46 C45 121.8(10) . . ?
O21 C44 O23 123.0(8) . . ?
O21 C44 C45 118.1(9) . . ?
O23 C44 C45 118.8(8) . . ?
N2 C20 C19 115.4(9) . . ?
N2 C20 C22 123.4(9) . . ?
C19 C20 C22 121.1(9) . . ?
N1 C19 C20 114.5(9) . . ?
N1 C19 C21 122.2(9) . . ?
C20 C19 C21 123.3(9) . . ?
C26 O14 Ti5 155.9(16) . . ?
C29 O13 Ti5 162.8(8) . . ?
C15 C13 C14 119.2(11) . . ?
C15 C13 O7 108.6(11) . . ?
C14 C13 O7 111.3(8) . . ?
O9 C23 C25 111.1(13) . . ?
O9 C23 C24 104.6(13) . . ?
C25 C23 C24 114.3(14) . . ?
O4 C7 C9 108.9(10) . . ?
O4 C7 C8 109.1(12) . . ?
C9 C7 C8 113.4(12) . . ?
O17 C35 C37 112.7(15) . . ?
O17 C35 C36 110.7(12) . . ?
C37 C35 C36 113.7(14) . . ?
O27 C52 C54 111.1(16) . . ?
O27 C52 C53 104.2(16) . . ?
C54 C52 C53 139.9(18) . . ?
C43 C41 C42 122.0(8) . . ?
C43 C41 O18 107.6(8) . . ?
C42 C41 O18 107.0(7) . . ?
C2 C1 C3 116(2) . . ?
C2 C1 O2 110.1(19) . . ?
C3 C1 O2 112.0(18) . . ?
C17 C16 O15 121.5(13) . . ?
C17 C16 C18 125.2(12) . . ?
O15 C16 C18 111.2(11) . . ?
C5 C4 O3 110.4(14) . . ?
C5 C4 C6 114.3(15) . . ?
O3 C4 C6 106.0(16) . . ?
O6 C10 C12 121.7(14) . . ?
O6 C10 C11 118.3(13) . . ?
C12 C10 C11 117.9(14) . . ?
C33 C32 O16 116.9(15) . . ?
C33 C32 C34 120.1(15) . . ?
O16 C32 C34 111.1(15) . . ?
C40 C38 O20 124.4(13) . . ?
C40 C38 C39 121.2(14) . . ?
O20 C38 C39 111.8(13) . . ?
O14 C26 C28 109.9(15) . . ?
O14 C26 C27 113.2(15) . . ?
C28 C26 C27 136.9(19) . . ?
C30 C29 O13 115.3(9) . . ?
C30 C29 C31 117.4(9) . . ?
O13 C29 C31 112.5(9) . . ?

_refine_diff_density_max         2.004
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.155

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1914961'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C196 H358 N12 O72 Ti20'
_chemical_formula_sum            'C196 H358 N12 O72 Ti20'
_chemical_formula_weight         4992.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

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

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

_cell_length_a                   22.1405(13)
_cell_length_b                   26.7150(10)
_cell_length_c                   25.288(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.487(5)
_cell_angle_gamma                90
_cell_volume                     12889.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4680
_cell_measurement_theta_min      5.6020
_cell_measurement_theta_max      48.3330

_exptl_crystal_description       block
_exptl_crystal_colour            crimson
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             5268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    5.583
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33803
_exptl_absorpt_correction_T_max  1.0000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_oxdiff_exptl_absorpt_empirical_full_max 2.009
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3530
_diffrn_reflns_number            50338
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         70.424
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             24068
_reflns_number_gt                7474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24068
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     1337
_refine_ls_R_factor_all          0.2870
_refine_ls_R_factor_gt           0.1490
_refine_ls_wR_factor_ref         0.4859
_refine_ls_wR_factor_gt          0.3694
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.06891(19) 0.0765(2) 0.88686(13) 0.1651(17) Uani 1 1 d . . . . .
Ti10 Ti -0.38238(11) -0.27900(8) 0.17199(9) 0.0774(7) Uani 1 1 d . . . . .
Ti2 Ti -0.55400(11) -0.22202(9) 0.06702(9) 0.0802(7) Uani 1 1 d . . . . .
Ti3 Ti -0.52626(13) -0.30998(8) 0.15831(10) 0.0846(7) Uani 1 1 d . . . . .
Ti4 Ti 0.10557(11) 0.09855(10) 0.78486(11) 0.0961(8) Uani 1 1 d . . . . .
Ti5 Ti -0.35251(16) -0.35068(9) 0.28097(11) 0.0997(9) Uani 1 1 d . . . . .
Ti6 Ti -0.68862(14) -0.24378(11) 0.07436(13) 0.1073(10) Uani 1 1 d . . . . .
Ti7 Ti 0.12534(15) 0.00514(14) 0.69527(18) 0.1341(12) Uani 1 1 d . . . . .
Ti8 Ti 0.13109(14) -0.01566(14) 0.81836(18) 0.1442(15) Uani 1 1 d . . . . .
Ti9 Ti 0.02878(16) 0.18863(19) 0.84227(19) 0.178(2) Uani 1 1 d . . . . .
O0AA O 0.0324(6) 0.1395(7) 0.9078(5) 0.204(8) Uani 1 1 d . . . . .
O35 O -0.4795(4) -0.2673(3) 0.1205(3) 0.0670(19) Uani 1 1 d . . . . .
O36 O -0.5329(4) -0.1870(3) 0.1524(3) 0.083(2) Uani 1 1 d . . . . .
O3 O -0.4237(5) -0.3216(3) 0.2079(3) 0.089(3) Uani 1 1 d . . . . .
O4 O -0.5089(4) -0.2514(3) 0.2169(3) 0.082(2) Uani 1 1 d . . . . .
O5 O 0.0044(4) 0.0728(3) 0.7275(3) 0.089(2) Uani 1 1 d . . . . .
O6 O -0.5476(5) -0.3677(3) 0.1188(4) 0.103(3) Uani 1 1 d . . . . .
O7 O -0.3465(4) -0.2181(3) 0.1979(3) 0.082(2) Uani 1 1 d . . . . .
O8 O -0.5131(4) -0.1667(3) 0.0588(3) 0.087(2) Uani 1 1 d . . . . .
O9 O -0.3616(4) -0.2972(3) 0.1147(3) 0.092(3) Uani 1 1 d . . . . .
O10 O -0.6034(4) -0.2734(3) 0.0925(4) 0.083(2) Uani 1 1 d . . . . .
O11 O -0.5780(4) -0.2473(3) -0.0065(3) 0.088(3) Uani 1 1 d . . . . .
O12 O -0.3021(5) -0.3168(3) 0.2433(4) 0.098(3) Uani 1 1 d . . . . .
O13 O 0.0201(4) -0.0093(3) 0.7494(5) 0.107(3) Uani 1 1 d . . . . .
O14 O -0.4366(6) -0.3766(3) 0.2773(4) 0.104(3) Uani 1 1 d . . . . .
O15 O -0.6516(5) -0.1954(4) 0.0370(4) 0.102(3) Uani 1 1 d . . . . .
O16 O 0.1376(4) 0.0372(4) 0.7665(4) 0.104(3) Uani 1 1 d . . . . .
O17 O 0.1881(4) 0.1292(4) 0.8273(4) 0.106(3) Uani 1 1 d . . . . .
O18 O -0.6775(7) -0.2919(4) 0.1380(7) 0.138(4) Uani 1 1 d . . . . .
O19 O -0.3115(6) -0.4105(3) 0.2962(4) 0.123(4) Uani 1 1 d . . . . .
O20 O -0.3166(6) -0.3157(4) 0.3501(4) 0.116(3) Uani 1 1 d . . . . .
O21 O 0.0693(5) 0.1288(5) 0.8343(4) 0.126(4) Uani 1 1 d . . . . .
O22 O 0.1123(5) 0.0466(4) 0.8472(5) 0.125(4) Uani 1 1 d . . . . .
O23 O 0.1224(5) 0.0716(5) 0.6685(5) 0.132(4) Uani 1 1 d . . . . .
O24 O 0.0342(5) 0.2050(5) 0.7694(6) 0.152(5) Uani 1 1 d . . . . .
O25 O -0.7182(7) -0.1977(4) 0.1093(6) 0.150(4) Uani 1 1 d . . . . .
O26 O 0.2243(5) -0.0200(5) 0.8724(6) 0.171(6) Uani 1 1 d . . . . .
O27 O 0.1335(6) -0.0524(5) 0.7485(5) 0.146(4) Uani 1 1 d . U . . .
O28 O 0.1935(8) -0.0088(5) 0.6780(6) 0.171(5) Uani 1 1 d . U . . .
O29 O -0.7605(6) -0.2699(6) 0.0094(6) 0.174(6) Uani 1 1 d . . . . .
O30 O 0.1028(5) -0.0664(5) 0.8461(6) 0.176(6) Uani 1 1 d . . . . .
O31 O 0.0422(8) -0.0097(5) 0.6336(7) 0.174(5) Uani 1 1 d . U . . .
O32 O 0.1291(10) 0.0639(7) 0.9609(6) 0.232(8) Uani 1 1 d . . . . .
O33 O -0.0628(10) 0.2049(6) 0.8027(8) 0.209(6) Uani 1 1 d . U . . .
O34 O -0.0094(8) 0.0403(6) 0.8586(7) 0.181(5) Uani 1 1 d . U . . .
N1 N -0.4219(4) -0.0273(3) 0.4864(3) 0.059(2) Uani 1 1 d . . . . .
N2 N -0.5758(4) -0.0368(3) 0.4251(3) 0.054(2) Uani 1 1 d . . . . .
N3 N -0.4992(7) -0.3551(4) 0.2445(6) 0.097(4) Uani 1 1 d . . . . .
N4 N -0.6160(6) -0.3158(4) 0.1748(5) 0.093(3) Uani 1 1 d . . . . .
N5 N 0.1025(5) 0.1108(5) 0.6955(5) 0.103(4) Uani 1 1 d . . . . .
N6 N 0.0567(5) 0.1730(5) 0.7424(7) 0.111(4) Uani 1 1 d . . . . .
C85 C -0.4317(6) -0.0587(4) 0.4392(5) 0.0682(14) Uani 1 1 d . U . . .
C2 C 0.2258(18) 0.0733(13) 1.0439(15) 0.273(8) Uani 1 1 d . U . . .
C86 C -0.3509(6) -0.0200(4) 0.5227(5) 0.0693(14) Uani 1 1 d . U . . .
C87 C -0.4968(6) -0.0754(4) 0.3926(5) 0.0691(13) Uani 1 1 d . U . . .
C4 C 0.0714(17) 0.1662(12) 1.0055(14) 0.249(9) Uani 1 1 d . U . . .
C88 C -0.3143(6) -0.0466(4) 0.4965(5) 0.0698(15) Uani 1 1 d . U . . .
C5 C -0.4957(6) -0.1088(4) 0.3455(5) 0.0692(14) Uani 1 1 d . U . . .
C89 C -0.3169(6) 0.0094(4) 0.5756(5) 0.0719(13) Uani 1 1 d . U . . .
C6 C 0.0000(13) -0.0009(8) 0.5756(11) 0.164(4) Uani 1 1 d . U . . .
C90 C -0.5605(6) -0.0656(4) 0.3873(5) 0.0688(15) Uani 1 1 d . U . . .
C7 C 0.2246(17) 0.0238(12) 0.6153(16) 0.257(7) Uani 1 1 d . U . . .
C91 C -0.3676(6) -0.0703(4) 0.4445(5) 0.0688(14) Uani 1 1 d . U . . .
C92 C -0.3533(6) 0.0349(4) 0.5994(5) 0.0735(16) Uani 1 1 d . U . . .
C9 C 0.0359(11) -0.0981(8) 0.8355(10) 0.151(4) Uani 1 1 d . U . . .
C93 C -0.6288(6) -0.0833(4) 0.3354(5) 0.0718(17) Uani 1 1 d . U . . .
C10 C -0.832(2) -0.2839(16) -0.0179(18) 0.275(9) Uani 1 1 d . U . . .
C11 C -0.5079(6) -0.1709(5) 0.2537(5) 0.0765(16) Uani 1 1 d . U . . .
C94 C -0.2418(6) 0.0128(4) 0.6094(5) 0.0756(14) Uani 1 1 d . U . . .
C95 C -0.5052(6) -0.1914(4) 0.3057(5) 0.0748(16) Uani 1 1 d . U . . .
C13 C -0.0614(9) 0.0043(6) 0.8432(7) 0.120(3) Uani 1 1 d . U . . .
C96 C -0.3190(6) 0.0651(4) 0.6564(5) 0.0726(18) Uani 1 1 d . U . . .
C14 C 0.3166(18) -0.0116(12) 0.7103(15) 0.256(6) Uani 1 1 d . U . . .
C97 C -0.0943(7) 0.0222(5) 0.6805(5) 0.0827(17) Uani 1 1 d . U . . .
C15 C -0.0617(11) -0.0468(8) 0.5539(9) 0.161(4) Uani 1 1 d . U . . .
C98 C -0.4999(6) -0.1600(4) 0.3516(5) 0.0725(14) Uani 1 1 d . U . . .
C99 C -0.4983(6) -0.0883(4) 0.2947(5) 0.0719(14) Uani 1 1 d . U . . .
C84 C -0.1257(7) -0.0243(5) 0.6766(5) 0.0853(16) Uani 1 1 d . U . . .
C18 C -0.2073(6) 0.0588(4) 0.6134(5) 0.0778(15) Uani 1 1 d . U . . .
C19 C -0.5171(6) -0.2044(5) 0.2032(5) 0.0762(17) Uani 1 1 d . U . . .
C21 C -0.2006(6) -0.0290(4) 0.6402(5) 0.0772(14) Uani 1 1 d . U . . .
C22 C -0.5044(6) -0.1180(4) 0.2474(5) 0.0745(15) Uani 1 1 d . U . . .
C23 C -0.1357(7) 0.0637(5) 0.6489(5) 0.0819(16) Uani 1 1 d . U . . .
C24 C -0.5883(8) -0.4127(5) 0.0896(7) 0.102(4) Uani 1 1 d . U . . .
C25 C -0.0181(7) 0.0271(6) 0.7211(6) 0.0885(18) Uani 1 1 d . U . . .
C26 C -0.3435(7) -0.1800(5) 0.2401(6) 0.092(3) Uani 1 1 d . U . . .
C27 C 0.0798(8) 0.1504(8) 0.6672(8) 0.123(4) Uani 1 1 d . U . . .
C28 C 0.0573(8) 0.1887(8) 0.6916(8) 0.123(4) Uani 1 1 d . U . . .
C29 C -0.5738(8) -0.4498(6) 0.1391(7) 0.110(4) Uani 1 1 d . U . . .
C30 C -0.3695(7) -0.1304(5) 0.2056(6) 0.097(3) Uani 1 1 d . U . . .
C31 C -0.2274(9) -0.3172(7) 0.2619(7) 0.123(4) Uani 1 1 d . U . . .
C32 C -0.6098(10) -0.3404(7) 0.2212(9) 0.121(4) Uani 1 1 d . U . . .
C33 C -0.6633(8) -0.3975(5) 0.0551(7) 0.114(4) Uani 1 1 d . U . . .
C34 C 0.2389(8) 0.1662(7) 0.8641(7) 0.122(4) Uani 1 1 d . U . . .
C35 C -0.3551(9) -0.3130(6) 0.0250(7) 0.120(4) Uani 1 1 d . U . . .
C36 C -0.3232(10) -0.4572(7) 0.2652(8) 0.140(5) Uani 1 1 d . U . . .
C37 C -0.4371(10) -0.3628(7) 0.0537(7) 0.129(4) Uani 1 1 d . U . . .
C38 C -0.5477(11) -0.3624(7) 0.2588(8) 0.124(3) Uani 1 1 d . U . . .
C39 C -0.2159(8) -0.3593(7) 0.2267(7) 0.123(4) Uani 1 1 d . U . . .
C40 C -0.1804(9) -0.3251(7) 0.3297(7) 0.129(4) Uani 1 1 d . U . . .
C41 C -0.2663(8) -0.1763(6) 0.2938(6) 0.110(4) Uani 1 1 d . U . . .
C42 C -0.3375(10) -0.2760(7) 0.3818(7) 0.139(5) Uani 1 1 d . U . . .
C43 C -0.6338(12) -0.2694(9) -0.0582(7) 0.164(6) Uani 1 1 d . U . . .
C44 C 0.2145(8) 0.2171(7) 0.8347(7) 0.130(4) Uani 1 1 d . U . . .
C45 C -0.3702(9) -0.4429(6) 0.1924(7) 0.133(4) Uani 1 1 d . U . . .
C46 C -0.3966(10) -0.3198(7) 0.0564(7) 0.132(4) Uani 1 1 d . U . . .
C47 C -0.5027(10) -0.1433(8) 0.0150(9) 0.145(5) Uani 1 1 d . U . . .
C48 C -0.6800(11) -0.1469(8) 0.0050(10) 0.155(6) Uani 1 1 d . U . . .
C49 C -0.3839(10) -0.2995(7) 0.4021(7) 0.137(4) Uani 1 1 d . U . . .
C50 C -0.6543(10) -0.1067(7) 0.0561(9) 0.154(5) Uani 1 1 d . U . . .
C51 C -0.5286(9) -0.4009(7) 0.3141(8) 0.135(4) Uani 1 1 d . U . . .
C52 C 0.0784(8) 0.1617(7) 0.6061(7) 0.130(4) Uani 1 1 d . U . . .
C53 C -0.3474(11) -0.4939(7) 0.2915(8) 0.147(5) Uani 1 1 d . U . . .
C54 C -0.4364(10) -0.1637(7) 0.0202(9) 0.144(5) Uani 1 1 d . U . . .
C55 C -0.6711(9) -0.3404(6) 0.2348(8) 0.129(4) Uani 1 1 d . U . . .
C56 C -0.7057(8) -0.1665(6) 0.1693(7) 0.111(3) Uani 1 1 d . U . . .
C57 C 0.0301(8) 0.2432(7) 0.6677(8) 0.142(4) Uani 1 1 d . U . . .
C58 C 0.2500(8) 0.1599(7) 0.9291(7) 0.133(5) Uani 1 1 d . U . . .
C59 C -0.6402(12) -0.2464(8) -0.1137(8) 0.178(6) Uani 1 1 d . U . . .
C60 C -0.6269(13) -0.3198(9) -0.0544(8) 0.183(7) Uani 1 1 d . U . . .
C61 C 0.250(2) 0.0253(13) 0.6788(17) 0.254(7) Uani 1 1 d . U . . .
C62 C -0.5024(10) -0.0890(7) 0.0152(9) 0.149(5) Uani 1 1 d . U . . .
C63 C -0.0492(9) 0.0391(6) 0.5607(7) 0.119(3) Uani 1 1 d . U . . .
C64 C -0.1272(9) 0.0369(7) 0.8113(7) 0.135(4) Uani 1 1 d . U . . .
C65 C -0.1598(10) 0.1620(8) 0.7405(8) 0.163(5) Uani 1 1 d . U . . .
C66 C 0.1104(13) -0.1127(9) 0.6607(12) 0.198(4) Uani 1 1 d . U . . .
C73 C 0.2003(15) -0.1211(9) 0.7829(12) 0.209(5) Uani 1 1 d . U . . .
C74 C -0.7530(11) -0.1521(8) -0.0385(10) 0.171(6) Uani 1 1 d . U . . .
C76 C -0.8627(18) -0.2699(13) 0.0199(16) 0.278(9) Uani 1 1 d . U . . .
C77 C -0.8517(17) -0.3312(14) -0.0476(16) 0.270(9) Uani 1 1 d . U . . .
C78 C 0.1276(14) -0.1154(9) 0.7288(13) 0.196(4) Uani 1 1 d . U . . .
C79 C 0.0037(18) 0.1655(13) 0.9483(15) 0.238(9) Uani 1 1 d . U . . .
C81 C 0.3077(18) -0.0016(13) 0.8525(16) 0.263(7) Uani 1 1 d . U . . .
C83 C 0.3295(18) 0.0183(12) 0.9554(17) 0.263(7) Uani 1 1 d . U . . .
C82 C 0.285(2) 0.0222(13) 0.8848(17) 0.260(8) Uani 1 1 d . U . . .
O1 O 0.0810(9) 0.2383(6) 0.8901(8) 0.240(6) Uani 1 1 d D U . . .
C1AA C -0.0367(17) 0.1292(13) 0.9547(13) 0.247(9) Uani 1 1 d . U . . .
C1 C -0.1272(11) 0.2416(9) 0.7121(10) 0.201(7) Uani 1 1 d D U . . .
C2AA C -0.1307(12) 0.2093(9) 0.7530(11) 0.197(7) Uani 1 1 d D U . . .
C4AA C -0.2851(10) -0.2439(7) 0.4152(8) 0.143(4) Uani 1 1 d . U . . .
C5AA C -0.0571(10) -0.0101(7) 0.9061(8) 0.156(5) Uani 1 1 d . U . . .
C6AA C 0.1724(19) -0.0133(13) 1.0260(15) 0.271(8) Uani 1 1 d . U . . .
C7AA C 0.0636(12) -0.1223(9) 0.8887(11) 0.197(6) Uani 1 1 d . U . . .
C8 C 0.0117(12) -0.1316(9) 0.7844(11) 0.191(5) Uani 1 1 d . U . . .
C8AA C 0.207(2) 0.0205(15) 1.0043(17) 0.273(8) Uani 1 1 d . U . . .
C9AA C -0.6984(9) -0.2020(7) 0.2107(8) 0.130(4) Uani 1 1 d . U . . .
C0BA C -0.7648(10) -0.1308(7) 0.1395(8) 0.148(5) Uani 1 1 d . U . . .
C0AA C 0.0925(17) 0.2822(10) 0.9090(13) 0.253(7) Uani 1 1 d D U . . .
C1BA C 0.0783(16) 0.3117(11) 0.9497(11) 0.262(8) Uani 1 1 d D U . . .
C3AA C 0.0981(16) 0.3159(8) 0.8686(12) 0.258(8) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O32 1.692(14) . ?
Ti1 O34 1.788(15) . ?
Ti1 O22 1.882(12) . ?
Ti1 O21 1.929(12) . ?
Ti1 O0AA 2.048(17) . ?
Ti1 Ti4 3.128(5) . ?
Ti1 Ti9 3.165(7) . ?
Ti10 O7 1.782(7) . ?
Ti10 O9 1.794(8) . ?
Ti10 O35 1.891(7) . ?
Ti10 O3 1.950(9) . ?
Ti10 O12 2.044(9) . ?
Ti10 Ti3 3.136(3) . ?
Ti10 Ti5 3.138(3) . ?
Ti2 O11 1.788(7) . ?
Ti2 O8 1.799(9) . ?
Ti2 O35 1.936(7) . ?
Ti2 O15 2.023(10) . ?
Ti2 O10 2.052(9) . ?
Ti2 O36 2.176(7) . ?
Ti2 Ti3 3.129(4) . ?
Ti2 Ti6 3.133(4) . ?
Ti3 O6 1.767(7) . ?
Ti3 O10 1.939(9) . ?
Ti3 O3 1.984(9) . ?
Ti3 O4 2.052(7) . ?
Ti3 O35 2.073(7) . ?
Ti3 N4 2.234(13) . ?
Ti3 N3 2.289(13) . ?
Ti4 O17 1.781(8) . ?
Ti4 O16 1.932(10) . ?
Ti4 O21 1.970(10) . ?
Ti4 O22 2.048(10) . ?
Ti4 O5 2.072(8) . ?
Ti4 N5 2.250(13) . ?
Ti4 N6 2.259(14) . ?
Ti4 Ti8 3.140(4) . ?
Ti5 O20 1.776(8) . ?
Ti5 O19 1.780(9) . ?
Ti5 O3 1.883(8) . ?
Ti5 O14 1.946(11) . ?
Ti5 O12 2.011(10) . ?
Ti6 O29 1.751(11) . ?
Ti6 O25 1.820(11) . ?
Ti6 O10 1.875(8) . ?
Ti6 O18 1.975(14) . ?
Ti6 O15 2.004(10) . ?
Ti7 O31 1.750(16) . ?
Ti7 O28 1.810(15) . ?
Ti7 O16 1.887(10) . ?
Ti7 O23 1.890(14) . ?
Ti7 O27 1.990(12) . ?
Ti7 Ti8 3.100(6) . ?
Ti8 O30 1.781(12) . ?
Ti8 O26 1.811(10) . ?
Ti8 O22 1.945(12) . ?
Ti8 O16 1.981(10) . ?
Ti8 O27 2.045(13) . ?
Ti8 O13 2.182(9) . ?
Ti9 O1 1.773(17) . ?
Ti9 O33 1.800(18) . ?
Ti9 O21 1.894(11) . ?
Ti9 O24 1.956(16) . ?
Ti9 O0AA 2.084(17) . ?
O0AA C79 1.61(3) . ?
O36 C19 1.238(13) . ?
O4 C19 1.290(13) . ?
O5 C25 1.300(15) . ?
O6 C24 1.457(14) . ?
O7 C26 1.452(13) . ?
O8 C47 1.39(2) . ?
O9 C46 1.408(16) . ?
O11 C43 1.395(19) . ?
O12 C31 1.473(18) . ?
O13 C25 1.248(15) . ?
O14 N3 1.332(14) . ?
O15 C48 1.487(19) . ?
O17 C34 1.431(16) . ?
O18 N4 1.357(15) . ?
O19 C36 1.427(18) . ?
O20 C42 1.534(19) . ?
O23 N5 1.435(15) . ?
O24 N6 1.339(15) . ?
O25 C56 1.626(17) . ?
O26 C82 1.66(4) . ?
O27 C78 1.74(2) . ?
O28 C61 1.55(3) . ?
O29 C10 1.42(4) . ?
O30 C9 1.61(2) . ?
O31 C6 1.30(2) . ?
O32 C8AA 1.90(4) . ?
O33 C2AA 1.39(2) . ?
O34 C13 1.395(19) . ?
N1 C86 1.373(13) . ?
N1 C85 1.384(12) . ?
N2 C92 1.366(13) 3_456 ?
N2 C90 1.395(12) . ?
N3 C38 1.31(2) . ?
N4 C32 1.289(19) . ?
N5 C27 1.234(19) . ?
N6 C28 1.36(2) . ?
C85 C91 1.389(15) . ?
C85 C87 1.393(14) . ?
C2 C8AA 1.65(4) . ?
C86 C89 1.397(14) . ?
C86 C88 1.466(15) . ?
C87 C90 1.372(15) . ?
C87 C5 1.498(14) . ?
C4 C79 1.46(3) . ?
C88 C91 1.396(14) . ?
C5 C99 1.371(14) . ?
C5 C98 1.385(14) . ?
C89 C92 1.402(15) . ?
C89 C94 1.435(15) . ?
C6 C63 1.43(2) . ?
C6 C15 1.70(3) . ?
C90 C93 1.491(14) . ?
C7 C61 1.40(4) . ?
C92 N2 1.366(13) 3_456 ?
C92 C96 1.481(15) . ?
C9 C7AA 1.33(2) . ?
C9 C8 1.43(3) . ?
C93 C96 1.364(15) 3_456 ?
C10 C77 1.42(4) . ?
C10 C76 1.48(4) . ?
C11 C95 1.397(15) . ?
C11 C22 1.430(15) . ?
C11 C19 1.485(15) . ?
C94 C21 1.403(15) . ?
C94 C18 1.423(15) . ?
C95 C98 1.388(14) . ?
C13 C64 1.53(2) . ?
C13 C5AA 1.59(2) . ?
C96 C93 1.364(15) 3_456 ?
C14 C61 1.60(4) . ?
C97 C84 1.403(16) . ?
C97 C23 1.401(16) . ?
C97 C25 1.469(17) . ?
C99 C22 1.385(14) . ?
C84 C21 1.437(16) . ?
C18 C23 1.375(15) . ?
C24 C33 1.487(19) . ?
C24 C29 1.498(19) . ?
C26 C30 1.529(17) . ?
C26 C41 1.556(17) . ?
C27 C28 1.41(2) . ?
C27 C52 1.56(2) . ?
C28 C57 1.57(2) . ?
C31 C40 1.502(19) . ?
C31 C39 1.53(2) . ?
C32 C38 1.35(2) . ?
C32 C55 1.56(2) . ?
C34 C44 1.51(2) . ?
C34 C58 1.54(2) . ?
C35 C46 1.50(2) . ?
C36 C53 1.43(2) . ?
C36 C45 1.64(2) . ?
C37 C46 1.44(2) . ?
C38 C51 1.61(2) . ?
C42 C4AA 1.34(2) . ?
C42 C49 1.50(2) . ?
C43 C60 1.35(3) . ?
C43 C59 1.47(2) . ?
C47 C62 1.45(2) . ?
C47 C54 1.51(2) . ?
C48 C74 1.43(2) . ?
C48 C50 1.55(2) . ?
C56 C9AA 1.36(2) . ?
C56 C0BA 1.48(2) . ?
C65 C2AA 1.38(3) . ?
C66 C78 1.56(3) . ?
C73 C78 1.50(3) . ?
C79 C1AA 1.38(4) . ?
C81 C82 1.31(4) . ?
C83 C82 1.54(4) . ?
O1 C0AA 1.24(3) . ?
C1 C2AA 1.380(17) . ?
C6AA C8AA 1.46(4) . ?
C0AA C3AA 1.413(18) . ?
C0AA C1BA 1.452(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
O32 Ti1 O34 113.2(9) . . ?
O32 Ti1 O22 100.2(8) . . ?
O34 Ti1 O22 102.2(6) . . ?
O32 Ti1 O21 129.0(8) . . ?
O34 Ti1 O21 117.3(6) . . ?
O22 Ti1 O21 76.0(5) . . ?
O32 Ti1 O0AA 94.0(8) . . ?
O34 Ti1 O0AA 96.8(6) . . ?
O22 Ti1 O0AA 149.4(6) . . ?
O21 Ti1 O0AA 74.0(6) . . ?
O32 Ti1 Ti4 124.2(7) . . ?
O34 Ti1 Ti4 112.1(5) . . ?
O22 Ti1 Ti4 39.1(3) . . ?
O21 Ti1 Ti4 37.1(3) . . ?
O0AA Ti1 Ti4 111.1(5) . . ?
O32 Ti1 Ti9 120.3(7) . . ?
O34 Ti1 Ti9 109.3(5) . . ?
O22 Ti1 Ti9 109.8(4) . . ?
O21 Ti1 Ti9 33.8(3) . . ?
O0AA Ti1 Ti9 40.4(4) . . ?
Ti4 Ti1 Ti9 70.82(13) . . ?
O7 Ti10 O9 107.2(4) . . ?
O7 Ti10 O35 104.0(3) . . ?
O9 Ti10 O35 99.0(3) . . ?
O7 Ti10 O3 126.1(4) . . ?
O9 Ti10 O3 126.2(4) . . ?
O35 Ti10 O3 77.3(3) . . ?
O7 Ti10 O12 95.8(3) . . ?
O9 Ti10 O12 96.6(4) . . ?
O35 Ti10 O12 149.9(4) . . ?
O3 Ti10 O12 72.8(4) . . ?
O7 Ti10 Ti3 121.3(3) . . ?
O9 Ti10 Ti3 120.1(3) . . ?
O35 Ti10 Ti3 39.8(2) . . ?
O3 Ti10 Ti3 37.5(3) . . ?
O12 Ti10 Ti3 110.3(3) . . ?
O7 Ti10 Ti5 112.2(3) . . ?
O9 Ti10 Ti5 121.1(3) . . ?
O35 Ti10 Ti5 111.4(2) . . ?
O3 Ti10 Ti5 34.4(3) . . ?
O12 Ti10 Ti5 38.9(3) . . ?
Ti3 Ti10 Ti5 71.67(9) . . ?
O11 Ti2 O8 95.3(4) . . ?
O11 Ti2 O35 100.9(3) . . ?
O8 Ti2 O35 107.0(3) . . ?
O11 Ti2 O15 92.6(3) . . ?
O8 Ti2 O15 99.9(4) . . ?
O35 Ti2 O15 148.4(4) . . ?
O11 Ti2 O10 98.6(4) . . ?
O8 Ti2 O10 164.8(4) . . ?
O35 Ti2 O10 76.4(3) . . ?
O15 Ti2 O10 73.4(4) . . ?
O11 Ti2 O36 174.9(3) . . ?
O8 Ti2 O36 84.0(3) . . ?
O35 Ti2 O36 84.2(3) . . ?
O15 Ti2 O36 82.6(3) . . ?
O10 Ti2 O36 81.7(3) . . ?
O11 Ti2 Ti3 109.1(3) . . ?
O8 Ti2 Ti3 141.3(2) . . ?
O35 Ti2 Ti3 40.3(2) . . ?
O15 Ti2 Ti3 108.3(3) . . ?
O10 Ti2 Ti3 37.1(2) . . ?
O36 Ti2 Ti3 74.2(2) . . ?
O11 Ti2 Ti6 101.6(3) . . ?
O8 Ti2 Ti6 135.1(3) . . ?
O35 Ti2 Ti6 110.0(2) . . ?
O15 Ti2 Ti6 38.7(3) . . ?
O10 Ti2 Ti6 35.2(2) . . ?
O36 Ti2 Ti6 75.6(2) . . ?
Ti3 Ti2 Ti6 69.73(9) . . ?
O6 Ti3 O10 95.1(4) . . ?
O6 Ti3 O3 96.5(4) . . ?
O10 Ti3 O3 148.1(4) . . ?
O6 Ti3 O4 166.4(4) . . ?
O10 Ti3 O4 89.8(3) . . ?
O3 Ti3 O4 85.9(3) . . ?
O6 Ti3 O35 105.8(4) . . ?
O10 Ti3 O35 75.8(3) . . ?
O3 Ti3 O35 72.4(3) . . ?
O4 Ti3 O35 87.7(3) . . ?
O6 Ti3 N4 92.1(4) . . ?
O10 Ti3 N4 73.5(4) . . ?
O3 Ti3 N4 135.4(4) . . ?
O4 Ti3 N4 77.1(3) . . ?
O35 Ti3 N4 145.6(4) . . ?
O6 Ti3 N3 86.8(4) . . ?
O10 Ti3 N3 140.7(4) . . ?
O3 Ti3 N3 69.7(4) . . ?
O4 Ti3 N3 81.5(4) . . ?
O35 Ti3 N3 141.2(4) . . ?
N4 Ti3 N3 67.2(5) . . ?
O6 Ti3 Ti2 110.0(3) . . ?
O10 Ti3 Ti2 39.7(2) . . ?
O3 Ti3 Ti2 108.5(3) . . ?
O4 Ti3 Ti2 81.6(2) . . ?
O35 Ti3 Ti2 37.2(2) . . ?
N4 Ti3 Ti2 109.3(4) . . ?
N3 Ti3 Ti2 163.1(3) . . ?
O6 Ti3 Ti10 105.0(3) . . ?
O10 Ti3 Ti10 111.4(3) . . ?
O3 Ti3 Ti10 36.8(2) . . ?
O4 Ti3 Ti10 84.9(2) . . ?
O35 Ti3 Ti10 35.7(2) . . ?
N4 Ti3 Ti10 161.4(3) . . ?
N3 Ti3 Ti10 105.9(4) . . ?
Ti2 Ti3 Ti10 72.02(8) . . ?
O17 Ti4 O16 98.3(4) . . ?
O17 Ti4 O21 93.1(4) . . ?
O16 Ti4 O21 144.8(5) . . ?
O17 Ti4 O22 101.3(4) . . ?
O16 Ti4 O22 73.6(5) . . ?
O21 Ti4 O22 71.5(5) . . ?
O17 Ti4 O5 171.2(4) . . ?
O16 Ti4 O5 87.1(4) . . ?
O21 Ti4 O5 86.3(4) . . ?
O22 Ti4 O5 86.8(4) . . ?
O17 Ti4 N5 92.1(4) . . ?
O16 Ti4 N5 73.2(5) . . ?
O21 Ti4 N5 139.8(5) . . ?
O22 Ti4 N5 145.6(5) . . ?
O5 Ti4 N5 82.8(4) . . ?
O17 Ti4 N6 88.8(4) . . ?
O16 Ti4 N6 141.1(5) . . ?
O21 Ti4 N6 72.0(6) . . ?
O22 Ti4 N6 142.5(5) . . ?
O5 Ti4 N6 82.7(4) . . ?
N5 Ti4 N6 68.4(6) . . ?
O17 Ti4 Ti1 101.9(3) . . ?
O16 Ti4 Ti1 108.6(3) . . ?
O21 Ti4 Ti1 36.2(4) . . ?
O22 Ti4 Ti1 35.5(3) . . ?
O5 Ti4 Ti1 82.8(3) . . ?
N5 Ti4 Ti1 165.3(3) . . ?
N6 Ti4 Ti1 107.2(4) . . ?
O17 Ti4 Ti8 107.1(3) . . ?
O16 Ti4 Ti8 37.2(3) . . ?
O21 Ti4 Ti8 107.6(4) . . ?
O22 Ti4 Ti8 37.0(3) . . ?
O5 Ti4 Ti8 81.3(3) . . ?
N5 Ti4 Ti8 108.8(4) . . ?
N6 Ti4 Ti8 164.0(3) . . ?
Ti1 Ti4 Ti8 71.41(14) . . ?
O20 Ti5 O19 109.6(4) . . ?
O20 Ti5 O3 118.9(4) . . ?
O19 Ti5 O3 131.5(4) . . ?
O20 Ti5 O14 100.0(5) . . ?
O19 Ti5 O14 93.5(5) . . ?
O3 Ti5 O14 78.2(4) . . ?
O20 Ti5 O12 98.6(4) . . ?
O19 Ti5 O12 99.3(5) . . ?
O3 Ti5 O12 74.9(4) . . ?
O14 Ti5 O12 152.3(4) . . ?
O20 Ti5 Ti10 109.5(3) . . ?
O19 Ti5 Ti10 126.5(4) . . ?
O3 Ti5 Ti10 35.7(3) . . ?
O14 Ti5 Ti10 113.9(3) . . ?
O12 Ti5 Ti10 39.7(3) . . ?
O29 Ti6 O25 110.2(6) . . ?
O29 Ti6 O10 112.6(5) . . ?
O25 Ti6 O10 137.0(5) . . ?
O29 Ti6 O18 100.5(6) . . ?
O25 Ti6 O18 88.3(5) . . ?
O10 Ti6 O18 80.3(4) . . ?
O29 Ti6 O15 102.1(6) . . ?
O25 Ti6 O15 97.3(5) . . ?
O10 Ti6 O15 77.7(4) . . ?
O18 Ti6 O15 153.1(4) . . ?
O29 Ti6 Ti2 117.3(5) . . ?
O25 Ti6 Ti2 119.4(4) . . ?
O10 Ti6 Ti2 39.1(3) . . ?
O18 Ti6 Ti2 116.1(4) . . ?
O15 Ti6 Ti2 39.1(3) . . ?
O31 Ti7 O28 111.6(7) . . ?
O31 Ti7 O16 122.0(6) . . ?
O28 Ti7 O16 126.2(5) . . ?
O31 Ti7 O23 93.7(6) . . ?
O28 Ti7 O23 89.3(6) . . ?
O16 Ti7 O23 82.9(5) . . ?
O31 Ti7 O27 97.0(6) . . ?
O28 Ti7 O27 101.7(6) . . ?
O16 Ti7 O27 77.6(5) . . ?
O23 Ti7 O27 160.5(5) . . ?
O31 Ti7 Ti8 110.1(5) . . ?
O28 Ti7 Ti8 126.2(5) . . ?
O16 Ti7 Ti8 37.8(3) . . ?
O23 Ti7 Ti8 120.3(4) . . ?
O27 Ti7 Ti8 40.5(4) . . ?
O30 Ti8 O26 98.5(5) . . ?
O30 Ti8 O22 108.6(6) . . ?
O26 Ti8 O22 98.6(6) . . ?
O30 Ti8 O16 164.2(5) . . ?
O26 Ti8 O16 96.2(4) . . ?
O22 Ti8 O16 74.9(4) . . ?
O30 Ti8 O27 98.3(7) . . ?
O26 Ti8 O27 95.9(6) . . ?
O22 Ti8 O27 147.0(5) . . ?
O16 Ti8 O27 74.2(5) . . ?
O30 Ti8 O13 84.0(4) . . ?
O26 Ti8 O13 176.9(5) . . ?
O22 Ti8 O13 82.3(4) . . ?
O16 Ti8 O13 81.1(4) . . ?
O27 Ti8 O13 81.9(4) . . ?
O30 Ti8 Ti7 133.6(5) . . ?
O26 Ti8 Ti7 102.7(5) . . ?
O22 Ti8 Ti7 108.4(3) . . ?
O16 Ti8 Ti7 35.7(3) . . ?
O27 Ti8 Ti7 39.1(4) . . ?
O13 Ti8 Ti7 74.2(3) . . ?
O30 Ti8 Ti4 142.7(5) . . ?
O26 Ti8 Ti4 104.2(4) . . ?
O22 Ti8 Ti4 39.3(3) . . ?
O16 Ti8 Ti4 36.1(3) . . ?
O27 Ti8 Ti4 108.2(4) . . ?
O13 Ti8 Ti4 74.6(3) . . ?
Ti7 Ti8 Ti4 69.20(11) . . ?
O1 Ti9 O33 111.1(8) . . ?
O1 Ti9 O21 121.7(6) . . ?
O33 Ti9 O21 127.2(6) . . ?
O1 Ti9 O24 98.4(8) . . ?
O33 Ti9 O24 90.7(6) . . ?
O21 Ti9 O24 80.3(5) . . ?
O1 Ti9 O0AA 100.4(8) . . ?
O33 Ti9 O0AA 99.9(7) . . ?
O21 Ti9 O0AA 73.9(6) . . ?
O24 Ti9 O0AA 153.4(6) . . ?
O1 Ti9 Ti1 119.8(6) . . ?
O33 Ti9 Ti1 117.4(6) . . ?
O21 Ti9 Ti1 34.5(4) . . ?
O24 Ti9 Ti1 114.0(4) . . ?
O0AA Ti9 Ti1 39.6(4) . . ?
C79 O0AA Ti1 148.5(17) . . ?
C79 O0AA Ti9 111.4(17) . . ?
Ti1 O0AA Ti9 100.0(5) . . ?
Ti10 O35 Ti2 148.5(4) . . ?
Ti10 O35 Ti3 104.5(3) . . ?
Ti2 O35 Ti3 102.6(3) . . ?
C19 O36 Ti2 132.4(8) . . ?
Ti5 O3 Ti10 109.9(5) . . ?
Ti5 O3 Ti3 143.6(5) . . ?
Ti10 O3 Ti3 105.7(4) . . ?
C19 O4 Ti3 126.8(7) . . ?
C25 O5 Ti4 127.6(8) . . ?
C24 O6 Ti3 157.6(9) . . ?
C26 O7 Ti10 139.0(8) . . ?
C47 O8 Ti2 139.4(11) . . ?
C46 O9 Ti10 137.1(10) . . ?
Ti6 O10 Ti3 139.6(5) . . ?
Ti6 O10 Ti2 105.8(4) . . ?
Ti3 O10 Ti2 103.2(4) . . ?
C43 O11 Ti2 142.1(11) . . ?
C31 O12 Ti5 130.4(9) . . ?
C31 O12 Ti10 128.2(9) . . ?
Ti5 O12 Ti10 101.4(4) . . ?
C25 O13 Ti8 132.8(9) . . ?
N3 O14 Ti5 123.0(8) . . ?
C48 O15 Ti6 131.2(11) . . ?
C48 O15 Ti2 125.9(11) . . ?
Ti6 O15 Ti2 102.2(4) . . ?
Ti7 O16 Ti4 136.2(5) . . ?
Ti7 O16 Ti8 106.5(5) . . ?
Ti4 O16 Ti8 106.7(5) . . ?
C34 O17 Ti4 159.6(10) . . ?
N4 O18 Ti6 122.2(9) . . ?
C36 O19 Ti5 137.4(10) . . ?
C42 O20 Ti5 140.8(10) . . ?
Ti9 O21 Ti1 111.7(6) . . ?
Ti9 O21 Ti4 141.3(7) . . ?
Ti1 O21 Ti4 106.7(6) . . ?
Ti1 O22 Ti8 145.8(6) . . ?
Ti1 O22 Ti4 105.4(5) . . ?
Ti8 O22 Ti4 103.7(6) . . ?
N5 O23 Ti7 118.6(9) . . ?
N6 O24 Ti9 123.7(12) . . ?
C56 O25 Ti6 150.1(10) . . ?
C82 O26 Ti8 127.2(14) . . ?
C78 O27 Ti7 125.8(12) . . ?
C78 O27 Ti8 132.9(12) . . ?
Ti7 O27 Ti8 100.4(6) . . ?
C61 O28 Ti7 130.5(17) . . ?
C10 O29 Ti6 145(2) . . ?
C9 O30 Ti8 144.5(11) . . ?
C6 O31 Ti7 142.5(17) . . ?
Ti1 O32 C8AA 137.4(16) . . ?
C2AA O33 Ti9 156.8(17) . . ?
C13 O34 Ti1 168.6(14) . . ?
C86 N1 C85 106.8(9) . . ?
C92 N2 C90 109.4(8) 3_456 . ?
C38 N3 O14 120.2(15) . . ?
C38 N3 Ti3 119.1(13) . . ?
O14 N3 Ti3 120.5(9) . . ?
C32 N4 O18 118.2(15) . . ?
C32 N4 Ti3 120.7(12) . . ?
O18 N4 Ti3 121.1(9) . . ?
C27 N5 O23 118.9(16) . . ?
C27 N5 Ti4 120.2(15) . . ?
O23 N5 Ti4 120.7(9) . . ?
O24 N6 C28 118.1(17) . . ?
O24 N6 Ti4 122.1(12) . . ?
C28 N6 Ti4 119.3(13) . . ?
N1 C85 C91 110.2(10) . . ?
N1 C85 C87 124.4(10) . . ?
C91 C85 C87 125.4(10) . . ?
N1 C86 C89 126.8(11) . . ?
N1 C86 C88 109.7(9) . . ?
C89 C86 C88 123.6(11) . . ?
C90 C87 C85 126.4(11) . . ?
C90 C87 C5 117.8(10) . . ?
C85 C87 C5 115.8(10) . . ?
C91 C88 C86 104.4(10) . . ?
C99 C5 C98 121.7(10) . . ?
C99 C5 C87 119.8(10) . . ?
C98 C5 C87 118.1(10) . . ?
C86 C89 C92 122.4(11) . . ?
C86 C89 C94 120.3(11) . . ?
C92 C89 C94 117.2(10) . . ?
O31 C6 C63 116(2) . . ?
O31 C6 C15 103.5(19) . . ?
C63 C6 C15 94.2(17) . . ?
C87 C90 N2 129.3(10) . . ?
C87 C90 C93 123.9(10) . . ?
N2 C90 C93 106.8(9) . . ?
C85 C91 C88 108.9(10) . . ?
N2 C92 C89 127.0(10) 3_456 . ?
N2 C92 C96 109.0(10) 3_456 . ?
C89 C92 C96 124.0(11) . . ?
C7AA C9 C8 112(2) . . ?
C7AA C9 O30 100.0(18) . . ?
C8 C9 O30 112(2) . . ?
C96 C93 C90 108.1(10) 3_456 . ?
C77 C10 O29 117(3) . . ?
C77 C10 C76 117(4) . . ?
O29 C10 C76 113(3) . . ?
C95 C11 C22 120.9(11) . . ?
C95 C11 C19 119.6(11) . . ?
C22 C11 C19 119.4(11) . . ?
C21 C94 C18 118.2(11) . . ?
C21 C94 C89 120.8(11) . . ?
C18 C94 C89 121.0(11) . . ?
C98 C95 C11 119.7(11) . . ?
O34 C13 C64 100.8(14) . . ?
O34 C13 C5AA 105.3(13) . . ?
C64 C13 C5AA 102.8(15) . . ?
C93 C96 C92 106.7(10) 3_456 . ?
C84 C97 C23 120.2(12) . . ?
C84 C97 C25 118.6(12) . . ?
C23 C97 C25 121.1(13) . . ?
C5 C98 C95 119.1(11) . . ?
C5 C99 C22 121.3(11) . . ?
C97 C84 C21 119.4(12) . . ?
C23 C18 C94 121.9(11) . . ?
O36 C19 O4 124.8(11) . . ?
O36 C19 C11 120.6(12) . . ?
O4 C19 C11 114.7(11) . . ?
C94 C21 C84 120.1(12) . . ?
C99 C22 C11 117.2(11) . . ?
C18 C23 C97 120.0(12) . . ?
O6 C24 C33 107.0(12) . . ?
O6 C24 C29 107.8(11) . . ?
C33 C24 C29 111.9(13) . . ?
O13 C25 O5 123.8(13) . . ?
O13 C25 C97 122.4(14) . . ?
O5 C25 C97 113.7(12) . . ?
O7 C26 C30 109.0(10) . . ?
O7 C26 C41 107.8(10) . . ?
C30 C26 C41 111.8(11) . . ?
N5 C27 C28 120(2) . . ?
N5 C27 C52 123(2) . . ?
C28 C27 C52 117.5(18) . . ?
N6 C28 C27 111.5(18) . . ?
N6 C28 C57 118(2) . . ?
C27 C28 C57 131(2) . . ?
O12 C31 C40 112.4(15) . . ?
O12 C31 C39 108.0(12) . . ?
C40 C31 C39 109.6(14) . . ?
N4 C32 C38 117.7(19) . . ?
N4 C32 C55 119.7(18) . . ?
C38 C32 C55 122.4(19) . . ?
O17 C34 C44 109.6(12) . . ?
O17 C34 C58 105.4(13) . . ?
C44 C34 C58 116.5(16) . . ?
O19 C36 C53 110.4(16) . . ?
O19 C36 C45 104.3(14) . . ?
C53 C36 C45 120.6(16) . . ?
N3 C38 C32 115.2(19) . . ?
N3 C38 C51 116.4(18) . . ?
C32 C38 C51 128.0(19) . . ?
C4AA C42 C49 125.1(16) . . ?
C4AA C42 O20 112.1(17) . . ?
C49 C42 O20 109.3(15) . . ?
C60 C43 O11 109.9(19) . . ?
C60 C43 C59 116(2) . . ?
O11 C43 C59 109.0(18) . . ?
O9 C46 C37 113.0(15) . . ?
O9 C46 C35 110.1(15) . . ?
C37 C46 C35 127.4(15) . . ?
O8 C47 C62 116.8(19) . . ?
O8 C47 C54 108.4(15) . . ?
C62 C47 C54 111.0(18) . . ?
C74 C48 O15 109.6(18) . . ?
C74 C48 C50 120.1(18) . . ?
O15 C48 C50 105.9(15) . . ?
C9AA C56 C0BA 124.7(17) . . ?
C9AA C56 O25 104.8(13) . . ?
C0BA C56 O25 99.7(12) . . ?
C7 C61 O28 96(3) . . ?
C7 C61 C14 107(3) . . ?
O28 C61 C14 100(3) . . ?
C73 C78 C66 124(2) . . ?
C73 C78 O27 87.0(17) . . ?
C66 C78 O27 102.2(18) . . ?
C1AA C79 C4 107(3) . . ?
C1AA C79 O0AA 105(3) . . ?
C4 C79 O0AA 95(2) . . ?
C81 C82 C83 118(4) . . ?
C81 C82 O26 95(3) . . ?
C83 C82 O26 99(3) . . ?
C0AA O1 Ti9 155(2) . . ?
C1 C2AA O33 106(2) . . ?
C1 C2AA C65 127(2) . . ?
O33 C2AA C65 107.1(19) . . ?
C6AA C8AA C2 109(3) . . ?
C6AA C8AA O32 96(3) . . ?
C2 C8AA O32 73(2) . . ?
O1 C0AA C3AA 114(2) . . ?
O1 C0AA C1BA 135(3) . . ?
C3AA C0AA C1BA 107.3(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Ti10 O35 Ti2 25.9(8) . . . . ?
O9 Ti10 O35 Ti2 -84.4(7) . . . . ?
O3 Ti10 O35 Ti2 150.3(7) . . . . ?
O12 Ti10 O35 Ti2 155.4(6) . . . . ?
Ti3 Ti10 O35 Ti2 148.5(9) . . . . ?
Ti5 Ti10 O35 Ti2 147.0(6) . . . . ?
O7 Ti10 O35 Ti3 -122.6(4) . . . . ?
O9 Ti10 O35 Ti3 127.1(4) . . . . ?
O3 Ti10 O35 Ti3 1.9(3) . . . . ?
O12 Ti10 O35 Ti3 6.9(7) . . . . ?
Ti5 Ti10 O35 Ti3 -1.5(3) . . . . ?
O20 Ti5 O3 Ti10 83.4(6) . . . . ?
O19 Ti5 O3 Ti10 -97.4(7) . . . . ?
O14 Ti5 O3 Ti10 178.4(4) . . . . ?
O12 Ti5 O3 Ti10 -8.3(3) . . . . ?
O20 Ti5 O3 Ti3 -84.3(8) . . . . ?
O19 Ti5 O3 Ti3 94.9(9) . . . . ?
O14 Ti5 O3 Ti3 10.7(6) . . . . ?
O12 Ti5 O3 Ti3 -175.9(7) . . . . ?
Ti10 Ti5 O3 Ti3 -167.7(9) . . . . ?
O10 Ti3 O6 C24 -66(3) . . . . ?
O3 Ti3 O6 C24 143(3) . . . . ?
O4 Ti3 O6 C24 44(4) . . . . ?
O35 Ti3 O6 C24 -143(2) . . . . ?
N4 Ti3 O6 C24 7(3) . . . . ?
N3 Ti3 O6 C24 74(3) . . . . ?
Ti2 Ti3 O6 C24 -104(3) . . . . ?
Ti10 Ti3 O6 C24 180(2) . . . . ?
O9 Ti10 O7 C26 177.7(10) . . . . ?
O35 Ti10 O7 C26 73.5(11) . . . . ?
O3 Ti10 O7 C26 -10.8(12) . . . . ?
O12 Ti10 O7 C26 -83.6(11) . . . . ?
Ti3 Ti10 O7 C26 34.3(11) . . . . ?
Ti5 Ti10 O7 C26 -47.1(11) . . . . ?
O11 Ti2 O8 C47 4.5(16) . . . . ?
O35 Ti2 O8 C47 107.6(15) . . . . ?
O15 Ti2 O8 C47 -89.1(15) . . . . ?
O10 Ti2 O8 C47 -151.5(16) . . . . ?
O36 Ti2 O8 C47 -170.5(15) . . . . ?
Ti3 Ti2 O8 C47 134.3(14) . . . . ?
Ti6 Ti2 O8 C47 -107.8(15) . . . . ?
O7 Ti10 O9 C46 -135.8(15) . . . . ?
O35 Ti10 O9 C46 -28.0(15) . . . . ?
O3 Ti10 O9 C46 52.7(16) . . . . ?
O12 Ti10 O9 C46 126.1(15) . . . . ?
Ti3 Ti10 O9 C46 8.1(16) . . . . ?
Ti5 Ti10 O9 C46 93.8(15) . . . . ?
O29 Ti6 O10 Ti3 -119.8(8) . . . . ?
O25 Ti6 O10 Ti3 54.6(10) . . . . ?
O18 Ti6 O10 Ti3 -22.3(7) . . . . ?
O15 Ti6 O10 Ti3 142.1(7) . . . . ?
Ti2 Ti6 O10 Ti3 134.3(8) . . . . ?
O29 Ti6 O10 Ti2 105.9(6) . . . . ?
O25 Ti6 O10 Ti2 -79.7(8) . . . . ?
O18 Ti6 O10 Ti2 -156.6(4) . . . . ?
O15 Ti6 O10 Ti2 7.8(3) . . . . ?
O8 Ti2 O11 C43 -134.2(18) . . . . ?
O35 Ti2 O11 C43 117.3(18) . . . . ?
O15 Ti2 O11 C43 -34.0(19) . . . . ?
O10 Ti2 O11 C43 39.6(19) . . . . ?
Ti3 Ti2 O11 C43 76.4(18) . . . . ?
Ti6 Ti2 O11 C43 4.0(19) . . . . ?
O31 Ti7 O16 Ti4 -56.4(10) . . . . ?
O28 Ti7 O16 Ti4 117.5(8) . . . . ?
O23 Ti7 O16 Ti4 33.5(7) . . . . ?
O27 Ti7 O16 Ti4 -146.9(8) . . . . ?
Ti8 Ti7 O16 Ti4 -138.0(9) . . . . ?
O31 Ti7 O16 Ti8 81.6(7) . . . . ?
O28 Ti7 O16 Ti8 -104.5(7) . . . . ?
O23 Ti7 O16 Ti8 171.5(4) . . . . ?
O27 Ti7 O16 Ti8 -8.9(5) . . . . ?
O16 Ti4 O17 C34 -174(3) . . . . ?
O21 Ti4 O17 C34 -28(3) . . . . ?
O22 Ti4 O17 C34 -100(3) . . . . ?
N5 Ti4 O17 C34 112(3) . . . . ?
N6 Ti4 O17 C34 44(3) . . . . ?
Ti1 Ti4 O17 C34 -63(3) . . . . ?
Ti8 Ti4 O17 C34 -137(3) . . . . ?
O20 Ti5 O19 C36 167.0(17) . . . . ?
O3 Ti5 O19 C36 -12(2) . . . . ?
O14 Ti5 O19 C36 65.1(18) . . . . ?
O12 Ti5 O19 C36 -90.3(18) . . . . ?
Ti10 Ti5 O19 C36 -58.3(19) . . . . ?
O19 Ti5 O20 C42 -147.6(16) . . . . ?
O3 Ti5 O20 C42 31.8(17) . . . . ?
O14 Ti5 O20 C42 -50.2(16) . . . . ?
O12 Ti5 O20 C42 109.2(16) . . . . ?
Ti10 Ti5 O20 C42 69.7(16) . . . . ?
O1 Ti9 O21 Ti1 97.7(9) . . . . ?
O33 Ti9 O21 Ti1 -85.0(9) . . . . ?
O24 Ti9 O21 Ti1 -168.4(5) . . . . ?
O0AA Ti9 O21 Ti1 5.3(5) . . . . ?
O1 Ti9 O21 Ti4 -89.6(11) . . . . ?
O33 Ti9 O21 Ti4 87.7(12) . . . . ?
O24 Ti9 O21 Ti4 4.3(8) . . . . ?
O0AA Ti9 O21 Ti4 178.0(9) . . . . ?
Ti1 Ti9 O21 Ti4 172.7(12) . . . . ?
O32 Ti1 O22 Ti8 79.7(12) . . . . ?
O34 Ti1 O22 Ti8 -37.0(11) . . . . ?
O21 Ti1 O22 Ti8 -152.4(10) . . . . ?
O0AA Ti1 O22 Ti8 -164.0(8) . . . . ?
Ti4 Ti1 O22 Ti8 -147.2(12) . . . . ?
Ti9 Ti1 O22 Ti8 -152.8(8) . . . . ?
O32 Ti1 O22 Ti4 -133.1(8) . . . . ?
O34 Ti1 O22 Ti4 110.2(6) . . . . ?
O21 Ti1 O22 Ti4 -5.2(4) . . . . ?
O0AA Ti1 O22 Ti4 -16.9(11) . . . . ?
Ti9 Ti1 O22 Ti4 -5.7(5) . . . . ?
O31 Ti7 O23 N5 97.9(9) . . . . ?
O28 Ti7 O23 N5 -150.5(9) . . . . ?
O16 Ti7 O23 N5 -23.9(8) . . . . ?
O27 Ti7 O23 N5 -25.2(19) . . . . ?
Ti8 Ti7 O23 N5 -17.9(10) . . . . ?
O29 Ti6 O25 C56 155(2) . . . . ?
O10 Ti6 O25 C56 -20(2) . . . . ?
O18 Ti6 O25 C56 54(2) . . . . ?
O15 Ti6 O25 C56 -99(2) . . . . ?
Ti2 Ti6 O25 C56 -65(2) . . . . ?
O30 Ti8 O26 C82 -167(2) . . . . ?
O22 Ti8 O26 C82 -57(2) . . . . ?
O16 Ti8 O26 C82 19(2) . . . . ?
O27 Ti8 O26 C82 94(2) . . . . ?
Ti7 Ti8 O26 C82 55(2) . . . . ?
Ti4 Ti8 O26 C82 -17(2) . . . . ?
O31 Ti7 O28 C61 123(2) . . . . ?
O16 Ti7 O28 C61 -51(2) . . . . ?
O23 Ti7 O28 C61 29(2) . . . . ?
O27 Ti7 O28 C61 -134(2) . . . . ?
Ti8 Ti7 O28 C61 -99(2) . . . . ?
O25 Ti6 O29 C10 -32(4) . . . . ?
O10 Ti6 O29 C10 144(3) . . . . ?
O18 Ti6 O29 C10 60(4) . . . . ?
O15 Ti6 O29 C10 -134(4) . . . . ?
Ti2 Ti6 O29 C10 -173(3) . . . . ?
O26 Ti8 O30 C9 -178(2) . . . . ?
O22 Ti8 O30 C9 79(2) . . . . ?
O16 Ti8 O30 C9 -21(4) . . . . ?
O27 Ti8 O30 C9 -81(2) . . . . ?
O13 Ti8 O30 C9 0(2) . . . . ?
Ti7 Ti8 O30 C9 -62(2) . . . . ?
Ti4 Ti8 O30 C9 54(3) . . . . ?
O28 Ti7 O31 C6 -56(3) . . . . ?
O16 Ti7 O31 C6 119(3) . . . . ?
O23 Ti7 O31 C6 35(3) . . . . ?
O27 Ti7 O31 C6 -162(3) . . . . ?
Ti8 Ti7 O31 C6 159(2) . . . . ?
O34 Ti1 O32 C8AA 92(3) . . . . ?
O22 Ti1 O32 C8AA -16(3) . . . . ?
O21 Ti1 O32 C8AA -96(3) . . . . ?
O0AA Ti1 O32 C8AA -169(3) . . . . ?
Ti4 Ti1 O32 C8AA -50(3) . . . . ?
Ti9 Ti1 O32 C8AA -136(2) . . . . ?
O1 Ti9 O33 C2AA 134(4) . . . . ?
O21 Ti9 O33 C2AA -44(4) . . . . ?
O24 Ti9 O33 C2AA 34(4) . . . . ?
O0AA Ti9 O33 C2AA -121(4) . . . . ?
Ti1 Ti9 O33 C2AA -83(4) . . . . ?
O32 Ti1 O34 C13 -40(7) . . . . ?
O22 Ti1 O34 C13 67(7) . . . . ?
O21 Ti1 O34 C13 147(6) . . . . ?
O0AA Ti1 O34 C13 -137(7) . . . . ?
Ti4 Ti1 O34 C13 107(7) . . . . ?
Ti9 Ti1 O34 C13 -177(7) . . . . ?
Ti5 O14 N3 C38 -156.6(11) . . . . ?
Ti5 O14 N3 Ti3 28.0(11) . . . . ?
Ti6 O18 N4 C32 169.4(10) . . . . ?
Ti6 O18 N4 Ti3 -8.0(13) . . . . ?
Ti7 O23 N5 C27 -158.0(11) . . . . ?
Ti7 O23 N5 Ti4 17.8(11) . . . . ?
Ti9 O24 N6 C28 179.2(9) . . . . ?
Ti9 O24 N6 Ti4 -8.4(12) . . . . ?
C86 N1 C85 C91 -1.5(12) . . . . ?
C86 N1 C85 C87 179.5(10) . . . . ?
C85 N1 C86 C89 179.6(11) . . . . ?
C85 N1 C86 C88 1.7(11) . . . . ?
N1 C85 C87 C90 -2.9(18) . . . . ?
C91 C85 C87 C90 178.2(11) . . . . ?
N1 C85 C87 C5 179.4(9) . . . . ?
C91 C85 C87 C5 0.5(17) . . . . ?
N1 C86 C88 C91 -1.4(12) . . . . ?
C89 C86 C88 C91 -179.3(11) . . . . ?
C90 C87 C5 C99 93.5(14) . . . . ?
C85 C87 C5 C99 -88.6(13) . . . . ?
C90 C87 C5 C98 -79.4(14) . . . . ?
C85 C87 C5 C98 98.4(13) . . . . ?
N1 C86 C89 C92 1.7(18) . . . . ?
C88 C86 C89 C92 179.2(11) . . . . ?
N1 C86 C89 C94 179.1(10) . . . . ?
C88 C86 C89 C94 -3.4(17) . . . . ?
Ti7 O31 C6 C63 -93(3) . . . . ?
Ti7 O31 C6 C15 165.5(17) . . . . ?
C85 C87 C90 N2 1(2) . . . . ?
C5 C87 C90 N2 178.8(10) . . . . ?
C85 C87 C90 C93 178.2(10) . . . . ?
C5 C87 C90 C93 -4.2(17) . . . . ?
C92 N2 C90 C87 176.7(11) 3_456 . . . ?
C92 N2 C90 C93 -0.7(12) 3_456 . . . ?
N1 C85 C91 C88 0.6(13) . . . . ?
C87 C85 C91 C88 179.6(10) . . . . ?
C86 C88 C91 C85 0.5(12) . . . . ?
C86 C89 C92 N2 -2.6(19) . . . 3_456 ?
C94 C89 C92 N2 180.0(10) . . . 3_456 ?
C86 C89 C92 C96 177.9(10) . . . . ?
C94 C89 C92 C96 0.5(17) . . . . ?
Ti8 O30 C9 C7AA -166(2) . . . . ?
Ti8 O30 C9 C8 75(3) . . . . ?
C87 C90 C93 C96 -177.6(11) . . . 3_456 ?
N2 C90 C93 C96 0.0(12) . . . 3_456 ?
Ti6 O29 C10 C77 -136(3) . . . . ?
Ti6 O29 C10 C76 4(6) . . . . ?
C86 C89 C94 C21 -66.9(15) . . . . ?
C92 C89 C94 C21 110.6(13) . . . . ?
C86 C89 C94 C18 114.1(13) . . . . ?
C92 C89 C94 C18 -68.4(15) . . . . ?
C22 C11 C95 C98 0.9(18) . . . . ?
C19 C11 C95 C98 -176.9(11) . . . . ?
Ti1 O34 C13 C64 171(6) . . . . ?
Ti1 O34 C13 C5AA 64(7) . . . . ?
N2 C92 C96 C93 1.2(13) 3_456 . . 3_456 ?
C89 C92 C96 C93 -179.3(11) . . . 3_456 ?
C99 C5 C98 C95 1.7(18) . . . . ?
C87 C5 C98 C95 174.4(10) . . . . ?
C11 C95 C98 C5 -1.6(18) . . . . ?
C98 C5 C99 C22 -0.9(18) . . . . ?
C87 C5 C99 C22 -173.5(10) . . . . ?
C23 C97 C84 C21 -0.4(18) . . . . ?
C25 C97 C84 C21 176.0(11) . . . . ?
C21 C94 C18 C23 -3.4(18) . . . . ?
C89 C94 C18 C23 175.5(11) . . . . ?
Ti2 O36 C19 O4 0(2) . . . . ?
Ti2 O36 C19 C11 -178.0(8) . . . . ?
Ti3 O4 C19 O36 -4.9(19) . . . . ?
Ti3 O4 C19 C11 173.6(7) . . . . ?
C95 C11 C19 O36 166.2(12) . . . . ?
C22 C11 C19 O36 -11.6(18) . . . . ?
C95 C11 C19 O4 -12.3(17) . . . . ?
C22 C11 C19 O4 169.8(11) . . . . ?
C18 C94 C21 C84 2.4(17) . . . . ?
C89 C94 C21 C84 -176.6(10) . . . . ?
C97 C84 C21 C94 -0.6(18) . . . . ?
C5 C99 C22 C11 0.1(17) . . . . ?
C95 C11 C22 C99 -0.1(18) . . . . ?
C19 C11 C22 C99 177.7(11) . . . . ?
C94 C18 C23 C97 2.6(18) . . . . ?
C84 C97 C23 C18 -0.6(19) . . . . ?
C25 C97 C23 C18 -176.8(11) . . . . ?
Ti3 O6 C24 C33 40(3) . . . . ?
Ti3 O6 C24 C29 -80(3) . . . . ?
Ti8 O13 C25 O5 2(2) . . . . ?
Ti8 O13 C25 C97 -173.8(8) . . . . ?
Ti4 O5 C25 O13 -1(2) . . . . ?
Ti4 O5 C25 C97 175.0(7) . . . . ?
C84 C97 C25 O13 4(2) . . . . ?
C23 C97 C25 O13 -179.2(13) . . . . ?
C84 C97 C25 O5 -171.6(12) . . . . ?
C23 C97 C25 O5 4.6(18) . . . . ?
Ti10 O7 C26 C30 -126.3(11) . . . . ?
Ti10 O7 C26 C41 112.2(12) . . . . ?
O23 N5 C27 C28 177.4(12) . . . . ?
Ti4 N5 C27 C28 2(2) . . . . ?
O23 N5 C27 C52 -6(2) . . . . ?
Ti4 N5 C27 C52 178.2(9) . . . . ?
O24 N6 C28 C27 -177.8(11) . . . . ?
Ti4 N6 C28 C27 9.6(16) . . . . ?
O24 N6 C28 C57 -0.9(18) . . . . ?
Ti4 N6 C28 C57 -173.6(9) . . . . ?
N5 C27 C28 N6 -7(2) . . . . ?
C52 C27 C28 N6 176.0(11) . . . . ?
N5 C27 C28 C57 176.4(14) . . . . ?
C52 C27 C28 C57 0(2) . . . . ?
Ti5 O12 C31 C40 -28.0(19) . . . . ?
Ti10 O12 C31 C40 150.1(10) . . . . ?
Ti5 O12 C31 C39 93.1(13) . . . . ?
Ti10 O12 C31 C39 -88.8(14) . . . . ?
O18 N4 C32 C38 -177.5(13) . . . . ?
Ti3 N4 C32 C38 0(2) . . . . ?
O18 N4 C32 C55 -2(2) . . . . ?
Ti3 N4 C32 C55 175.1(10) . . . . ?
Ti4 O17 C34 C44 -53(3) . . . . ?
Ti4 O17 C34 C58 73(3) . . . . ?
Ti5 O19 C36 C53 -107.2(18) . . . . ?
Ti5 O19 C36 C45 24(3) . . . . ?
O14 N3 C38 C32 -177.6(12) . . . . ?
Ti3 N3 C38 C32 -2(2) . . . . ?
O14 N3 C38 C51 -4(2) . . . . ?
Ti3 N3 C38 C51 171.5(9) . . . . ?
N4 C32 C38 N3 2(2) . . . . ?
C55 C32 C38 N3 -173.5(14) . . . . ?
N4 C32 C38 C51 -171.4(14) . . . . ?
C55 C32 C38 C51 14(3) . . . . ?
Ti5 O20 C42 C4AA -144.4(14) . . . . ?
Ti5 O20 C42 C49 72(2) . . . . ?
Ti2 O11 C43 C60 -97(3) . . . . ?
Ti2 O11 C43 C59 135.0(16) . . . . ?
Ti10 O9 C46 C37 -45(2) . . . . ?
Ti10 O9 C46 C35 165.4(11) . . . . ?
Ti2 O8 C47 C62 145.8(13) . . . . ?
Ti2 O8 C47 C54 -88.0(19) . . . . ?
Ti6 O15 C48 C74 -46(2) . . . . ?
Ti2 O15 C48 C74 146.4(13) . . . . ?
Ti6 O15 C48 C50 85.1(17) . . . . ?
Ti2 O15 C48 C50 -82.7(17) . . . . ?
Ti6 O25 C56 C9AA -59(3) . . . . ?
Ti6 O25 C56 C0BA 171.3(17) . . . . ?
Ti7 O28 C61 C7 -114(2) . . . . ?
Ti7 O28 C61 C14 137.9(18) . . . . ?
Ti7 O27 C78 C73 120.7(16) . . . . ?
Ti8 O27 C78 C73 -73(2) . . . . ?
Ti7 O27 C78 C66 -3(2) . . . . ?
Ti8 O27 C78 C66 163.2(13) . . . . ?
Ti1 O0AA C79 C1AA -37(4) . . . . ?
Ti9 O0AA C79 C1AA 139(2) . . . . ?
Ti1 O0AA C79 C4 72(4) . . . . ?
Ti9 O0AA C79 C4 -112(2) . . . . ?
Ti8 O26 C82 C81 -101(3) . . . . ?
Ti8 O26 C82 C83 139(2) . . . . ?
O33 Ti9 O1 C0AA -15(5) . . . . ?
O21 Ti9 O1 C0AA 163(4) . . . . ?
O24 Ti9 O1 C0AA 79(4) . . . . ?
O0AA Ti9 O1 C0AA -120(4) . . . . ?
Ti1 Ti9 O1 C0AA -157(4) . . . . ?
Ti9 O33 C2AA C1 -63(5) . . . . ?
Ti9 O33 C2AA C65 75(5) . . . . ?
Ti1 O32 C8AA C6AA -107(3) . . . . ?
Ti1 O32 C8AA C2 145(2) . . . . ?
Ti9 O1 C0AA C3AA -73(6) . . . . ?
Ti9 O1 C0AA C1BA 80(5) . . . . ?

_refine_diff_density_max         0.873
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.114

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_ccc
_database_code_depnum_ccdc_archive 'CCDC 1914958'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H174 N4 O38 S2 Ti10'
_chemical_formula_sum            'C86 H174 N4 O38 S2 Ti10'
_chemical_formula_weight         2415.10

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1346(4)
_cell_length_b                   23.0388(10)
_cell_length_c                   24.0200(11)
_cell_angle_alpha                63.957(4)
_cell_angle_beta                 78.283(3)
_cell_angle_gamma                82.357(3)
_cell_volume                     6386.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9133
_cell_measurement_theta_min      3.7320
_cell_measurement_theta_max      25.3890

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            43304
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             22977
_reflns_number_gt                10792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22977
_refine_ls_number_parameters     1287
_refine_ls_number_restraints     1317
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1219
_refine_ls_wR_factor_ref         0.4041
_refine_ls_wR_factor_gt          0.3269
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti8 Ti 0.67831(11) 0.67975(7) 0.51348(7) 0.0554(4) Uani 1 1 d . U . . .
Ti3 Ti -0.17937(11) 0.82090(8) 0.93509(8) 0.0596(4) Uani 1 1 d . U . . .
Ti1 Ti -0.24402(12) 0.65765(8) 1.04260(8) 0.0619(5) Uani 1 1 d . U . . .
Ti2 Ti -0.03440(12) 0.72111(8) 1.02501(8) 0.0618(5) Uani 1 1 d . . . . .
Ti9 Ti 0.72864(12) 0.68580(9) 0.63231(8) 0.0665(5) Uani 1 1 d . . . . .
Ti7 Ti 0.58418(14) 0.81235(8) 0.51263(9) 0.0720(5) Uani 1 1 d . . . . .
Ti6 Ti 0.52069(14) 0.79560(8) 0.40123(9) 0.0717(5) Uani 1 1 d . . . . .
Ti10 Ti 0.77528(12) 0.54434(8) 0.64139(8) 0.0663(5) Uani 1 1 d . . . . .
Ti4 Ti 0.04210(14) 0.87782(9) 0.89262(9) 0.0785(6) Uani 1 1 d . . . . .
S1 S 0.51055(15) 0.57598(11) 0.62308(11) 0.0559(6) Uani 1 1 d . . . . .
S2 S -0.15543(15) 0.70871(11) 0.88154(10) 0.0572(6) Uani 1 1 d . . . . .
Ti5 Ti -0.10969(16) 0.97149(9) 0.80138(11) 0.0932(7) Uani 1 1 d . . . . .
O17 O 0.5386(4) 0.6395(3) 0.5705(3) 0.0546(13) Uani 1 1 d . . . . .
O21 O -0.1737(4) 0.7387(3) 1.0067(2) 0.0539(13) Uani 1 1 d . . . . .
O33 O -0.1629(4) 0.6601(3) 0.9456(3) 0.0619(15) Uani 1 1 d . . . . .
O32 O -0.1289(4) 0.7708(3) 0.8769(3) 0.0603(14) Uani 1 1 d . . . . .
O15 O 0.5894(4) 0.5500(3) 0.6631(3) 0.0651(16) Uani 1 1 d . . . . .
O9 O 0.7456(4) 0.6343(3) 0.5860(3) 0.0557(14) Uani 1 1 d . . . . .
O24 O -0.0257(4) 0.8057(3) 0.9580(3) 0.0700(17) Uani 1 1 d . . . . .
O8 O 0.6669(5) 0.7409(3) 0.5603(3) 0.0717(17) Uani 1 1 d . . . . .
O16 O 0.4799(4) 0.5328(3) 0.6013(3) 0.0784(18) Uani 1 1 d . . . . .
O5 O 0.5894(5) 0.7569(3) 0.4728(3) 0.0647(15) Uani 1 1 d . . . . .
O12 O 0.7497(4) 0.5310(3) 0.5700(3) 0.0702(17) Uani 1 1 d . . . . .
O25 O -0.3509(4) 0.7147(3) 0.9937(3) 0.0662(16) Uani 1 1 d . . . . .
O20 O -0.0977(4) 0.6344(3) 1.0610(3) 0.0689(16) Uani 1 1 d . . . . .
O18 O -0.2947(5) 0.5864(3) 1.0512(3) 0.0742(17) Uani 1 1 d . . . . .
O34 O -0.2404(4) 0.7158(4) 0.8500(3) 0.085(2) Uani 1 1 d . . . . .
O11 O 0.5813(5) 0.7172(3) 0.3916(3) 0.0785(18) Uani 1 1 d . . . . .
O10 O 0.7580(4) 0.5929(3) 0.6944(3) 0.0764(18) Uani 1 1 d . . . . .
N2 N 0.7106(5) 0.5782(3) 0.5209(3) 0.0569(17) Uani 1 1 d . . . . .
O28 O -0.0947(5) 0.8909(3) 0.8716(3) 0.0806(19) Uani 1 1 d . . . . .
O2 O 0.5192(5) 0.8623(3) 0.4327(3) 0.0799(19) Uani 1 1 d . . . . .
O39 O 0.7926(5) 0.7073(3) 0.4577(3) 0.0774(16) Uani 1 1 d . U . . .
O27 O -0.2435(5) 0.8646(3) 0.9767(3) 0.0814(17) Uani 1 1 d . U . . .
O14 O 0.7604(5) 0.4616(3) 0.6956(3) 0.0782(19) Uani 1 1 d . . . . .
N1 N 0.6165(5) 0.6675(3) 0.4386(3) 0.0587(17) Uani 1 1 d . . . . .
O13 O 0.9136(5) 0.5429(4) 0.6254(4) 0.090(2) Uani 1 1 d . . . . .
O19 O -0.3034(5) 0.6568(4) 1.1159(3) 0.0895(19) Uani 1 1 d . U . . .
N3 N -0.3281(5) 0.7746(3) 0.9483(4) 0.0598(18) Uani 1 1 d . . . . .
O36 O 0.6377(5) 0.7022(4) 0.6911(3) 0.089(2) Uani 1 1 d . . . . .
O29 O 0.0313(6) 0.9678(3) 0.8203(4) 0.104(3) Uani 1 1 d . . . . .
O22 O 0.0904(5) 0.6894(3) 1.0022(3) 0.086(2) Uani 1 1 d . . . . .
O23 O -0.0283(8) 0.7324(5) 1.0918(5) 0.138(3) Uani 1 1 d . . . . .
O37 O 0.8440(6) 0.7234(4) 0.6212(4) 0.094(2) Uani 1 1 d . . . . .
O26 O -0.2506(5) 0.9400(4) 0.8167(4) 0.102(2) Uani 1 1 d . . . . .
O38 O 0.1416(6) 0.8448(4) 0.8539(4) 0.107(3) Uani 1 1 d . . . . .
N4 N -0.2780(5) 0.8822(4) 0.8612(4) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.6292(7) 0.6124(4) 0.4343(4) 0.0666(18) Uani 1 1 d . U . . .
O1 O 0.5580(7) 0.8439(3) 0.3206(3) 0.102(2) Uani 1 1 d . . . . .
C44 C 0.1326(7) 0.6488(4) 0.7738(4) 0.0659(11) Uani 1 1 d . U . . .
C47 C -0.0436(7) 0.6852(4) 0.8397(4) 0.0643(13) Uani 1 1 d . U . . .
O7 O 0.4762(6) 0.8176(4) 0.5661(4) 0.112(3) Uani 1 1 d . . . . .
C2 C 0.6746(7) 0.5612(4) 0.4849(4) 0.0645(18) Uani 1 1 d . U . . .
C38 C 0.3979(7) 0.5949(4) 0.6700(4) 0.0633(13) Uani 1 1 d . U . . .
C43 C 0.2266(7) 0.6288(4) 0.7384(4) 0.0653(11) Uani 1 1 d . U . . .
C39 C 0.3010(7) 0.5852(4) 0.6641(4) 0.0654(12) Uani 1 1 d . U . . .
H39 H 0.2933 0.5676 0.6371 0.079 Uiso 1 1 calc R U . . .
C45 C 0.1280(7) 0.6402(4) 0.8333(4) 0.0673(12) Uani 1 1 d . U . . .
H45 H 0.1859 0.6211 0.8528 0.081 Uiso 1 1 calc R U . . .
O3 O 0.3918(6) 0.7796(4) 0.4160(5) 0.117(3) Uani 1 1 d . . . . .
C46 C 0.0417(7) 0.6583(4) 0.8674(5) 0.0723(12) Uani 1 1 d . U . . .
H46 H 0.0424 0.6521 0.9082 0.087 Uiso 1 1 calc R U . . .
O6 O 0.6678(7) 0.8754(4) 0.4917(4) 0.119(3) Uani 1 1 d . . . . .
C50 C -0.3962(8) 0.8035(5) 0.9109(5) 0.076(2) Uani 1 1 d . U . . .
C42 C 0.3246(7) 0.6349(4) 0.7444(4) 0.0660(12) Uani 1 1 d . U . . .
H42 H 0.3332 0.6503 0.7729 0.079 Uiso 1 1 calc R U . . .
C40 C 0.2169(7) 0.6013(4) 0.6978(4) 0.0668(12) Uani 1 1 d . U . . .
H40 H 0.1510 0.5941 0.6942 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4112(7) 0.6193(4) 0.7102(4) 0.0702(12) Uani 1 1 d . U . . .
H41 H 0.4775 0.6253 0.7144 0.084 Uiso 1 1 calc R U . . .
C49 C 0.0416(7) 0.6721(4) 0.7485(5) 0.0689(12) Uani 1 1 d . U . . .
H49 H 0.0376 0.6732 0.7098 0.083 Uiso 1 1 calc R U . . .
C48 C -0.0429(7) 0.6939(4) 0.7799(4) 0.0693(13) Uani 1 1 d . U . . .
H48 H -0.0998 0.7146 0.7601 0.083 Uiso 1 1 calc R U . . .
O35 O 0.0964(8) 0.9060(4) 0.9363(4) 0.138(4) Uani 1 1 d . . . . .
C4 C 0.6036(7) 0.6065(5) 0.3809(5) 0.077(2) Uani 1 1 d . U . . .
H4A H 0.5309 0.5986 0.3889 0.115 Uiso 1 1 d R U . . .
H4B H 0.6179 0.6457 0.3435 0.115 Uiso 1 1 d R U . . .
H4C H 0.6442 0.5710 0.3752 0.115 Uiso 1 1 d R U . . .
C3 C 0.6767(7) 0.4915(4) 0.4949(5) 0.078(2) Uani 1 1 d . U . . .
H3A H 0.7459 0.4725 0.4990 0.117 Uiso 1 1 calc R U . . .
H3B H 0.6558 0.4898 0.4596 0.117 Uiso 1 1 calc R U . . .
H3C H 0.6296 0.4679 0.5324 0.117 Uiso 1 1 calc R U . . .
C51 C -0.3683(8) 0.8649(5) 0.8639(5) 0.082(2) Uani 1 1 d . U . . .
C60 C -0.0475(8) 0.5732(5) 1.0959(5) 0.082(2) Uani 1 1 d . U . . .
H60 H 0.0175 0.5813 1.1048 0.098 Uiso 1 1 calc R U . . .
O30 O -0.0780(8) 0.9782(6) 0.7233(5) 0.166(5) Uani 1 1 d . . . . .
C35 C 0.7636(10) 0.5723(7) 0.7585(6) 0.112(3) Uani 1 1 d . U . . .
H35 H 0.7619 0.6113 0.7655 0.135 Uiso 1 1 calc R U . . .
C53 C -0.4938(8) 0.7714(5) 0.9189(5) 0.090(2) Uani 1 1 d . U . . .
H53A H -0.4780 0.7400 0.9017 0.135 Uiso 1 1 calc R U . . .
H53B H -0.5440 0.8034 0.8972 0.135 Uiso 1 1 calc R U . . .
H53C H -0.5219 0.7503 0.9627 0.135 Uiso 1 1 calc R U . . .
O31 O -0.1548(8) 1.0464(5) 0.8002(5) 0.143(3) Uani 1 1 d . U . . .
C61 C -0.1138(9) 0.5347(6) 1.1570(6) 0.097(3) Uani 1 1 d . U . . .
H61A H -0.1397 0.5615 1.1786 0.146 Uiso 1 1 calc R U . . .
H61B H -0.0729 0.4986 1.1825 0.146 Uiso 1 1 calc R U . . .
H61C H -0.1712 0.5191 1.1491 0.146 Uiso 1 1 calc R U . . .
C62 C -0.0213(9) 0.5377(6) 1.0551(6) 0.103(3) Uani 1 1 d . U . . .
H62A H -0.0806 0.5151 1.0590 0.155 Uiso 1 1 calc R U . . .
H62B H 0.0362 0.5073 1.0680 0.155 Uiso 1 1 calc R U . . .
H62C H -0.0027 0.5680 1.0122 0.155 Uiso 1 1 calc R U . . .
C8 C 0.4829(10) 0.9304(6) 0.4057(7) 0.110(3) Uani 1 1 d . U . . .
H8 H 0.4722 0.9434 0.4402 0.132 Uiso 1 1 calc R U . . .
C32 C 0.7080(13) 0.4067(8) 0.7206(8) 0.146(4) Uani 1 1 d D U . . .
H32 H 0.6434 0.4157 0.7447 0.175 Uiso 1 1 calc R U . . .
C52 C -0.4371(9) 0.9081(5) 0.8156(5) 0.099(3) Uani 1 1 d . U . . .
H52A H -0.4957 0.9240 0.8370 0.148 Uiso 1 1 d R U . . .
H52B H -0.4610 0.8832 0.7979 0.148 Uiso 1 1 d R U . . .
H52C H -0.3998 0.9438 0.7827 0.148 Uiso 1 1 d R U . . .
C36 C 0.8619(10) 0.5361(7) 0.7745(7) 0.127(3) Uani 1 1 d . U . . .
H36A H 0.8688 0.4993 0.7650 0.190 Uiso 1 1 calc R U . . .
H36B H 0.8626 0.5219 0.8185 0.190 Uiso 1 1 calc R U . . .
H36C H 0.9189 0.5635 0.7505 0.190 Uiso 1 1 calc R U . . .
C57 C -0.3269(15) 0.5458(9) 1.0276(8) 0.169(5) Uani 1 1 d D U . . .
H57 H -0.2619 0.5286 1.0107 0.202 Uiso 1 1 calc R U . . .
C77 C 0.1115(14) 1.0165(9) 0.7940(10) 0.165(5) Uani 1 1 d . U . . .
H77 H 0.1739 0.9924 0.8110 0.198 Uiso 1 1 calc R U . . .
C22 C 0.5448(11) 0.6922(7) 0.7906(7) 0.135(3) Uani 1 1 d . U . . .
H22A H 0.4925 0.6642 0.7954 0.202 Uiso 1 1 calc R U . . .
H22B H 0.5173 0.7186 0.8125 0.202 Uiso 1 1 calc R U . . .
H22C H 0.6044 0.6666 0.8076 0.202 Uiso 1 1 calc R U . . .
C17 C 0.3753(14) 0.8107(9) 0.6018(9) 0.154(4) Uani 1 1 d . U . . .
H17 H 0.3826 0.7805 0.6451 0.184 Uiso 1 1 calc R U . . .
C26 C 0.9225(14) 0.7515(8) 0.5708(9) 0.152(4) Uani 1 1 d . U . . .
H26 H 0.8910 0.7761 0.5329 0.182 Uiso 1 1 calc R U . . .
C29 C 0.9941(17) 0.4960(11) 0.6153(11) 0.191(5) Uani 1 1 d . U . . .
H29 H 0.9715 0.4528 0.6266 0.229 Uiso 1 1 calc R U . . .
C37 C 0.6725(11) 0.5347(7) 0.8006(7) 0.130(3) Uani 1 1 d . U . . .
H37A H 0.6097 0.5612 0.7918 0.195 Uiso 1 1 calc R U . . .
H37B H 0.6793 0.5218 0.8436 0.195 Uiso 1 1 calc R U . . .
H37C H 0.6700 0.4971 0.7937 0.195 Uiso 1 1 calc R U . . .
C9 C 0.5602(11) 0.9696(7) 0.3604(7) 0.127(3) Uani 1 1 d . U . . .
H9A H 0.6208 0.9647 0.3790 0.191 Uiso 1 1 calc R U . . .
H9B H 0.5347 1.0140 0.3449 0.191 Uiso 1 1 calc R U . . .
H9C H 0.5781 0.9571 0.3263 0.191 Uiso 1 1 calc R U . . .
C55 C -0.4982(14) 0.6815(9) 1.1356(9) 0.185(4) Uani 1 1 d . U . . .
H55A H -0.5054 0.7153 1.1493 0.277 Uiso 1 1 calc R U . . .
H55B H -0.5591 0.6565 1.1533 0.277 Uiso 1 1 calc R U . . .
H55C H -0.4903 0.7001 1.0906 0.277 Uiso 1 1 calc R U . . .
C85 C 0.2978(12) 0.8186(8) 0.8007(8) 0.150(4) Uani 1 1 d . U . . .
H85A H 0.3142 0.8633 0.7775 0.225 Uiso 1 1 calc R U . . .
H85B H 0.3295 0.7950 0.7766 0.225 Uiso 1 1 calc R U . . .
H85C H 0.3239 0.8009 0.8397 0.225 Uiso 1 1 calc R U . . .
C63 C 0.1951(14) 0.6881(8) 0.9995(9) 0.151(4) Uani 1 1 d . U . . .
C20 C 0.5764(10) 0.7348(6) 0.7223(7) 0.109(2) Uani 1 1 d . U . . .
H20 H 0.5128 0.7504 0.7036 0.131 Uiso 1 1 calc R U . . .
C28 C 0.9785(13) 0.8008(8) 0.5845(8) 0.155(4) Uani 1 1 d . U . . .
H28A H 0.9319 0.8374 0.5817 0.233 Uiso 1 1 calc R U . . .
H28B H 1.0403 0.8152 0.5540 0.233 Uiso 1 1 calc R U . . .
H28C H 0.9968 0.7793 0.6258 0.233 Uiso 1 1 calc R U . . .
C5 C 0.5992(18) 0.8459(11) 0.2620(11) 0.202(6) Uani 1 1 d . U . . .
H5 H 0.6734 0.8326 0.2598 0.242 Uiso 1 1 calc R U . . .
C10 C 0.3828(10) 0.9399(6) 0.3869(7) 0.120(3) Uani 1 1 d . U . . .
H10A H 0.3772 0.9098 0.3701 0.180 Uiso 1 1 calc R U . . .
H10B H 0.3749 0.9833 0.3555 0.180 Uiso 1 1 calc R U . . .
H10C H 0.3293 0.9330 0.4227 0.180 Uiso 1 1 calc R U . . .
C78 C 0.0856(14) 1.0649(9) 0.8209(9) 0.172(5) Uani 1 1 d . U . . .
H78A H 0.0223 1.0542 0.8506 0.258 Uiso 1 1 calc R U . . .
H78B H 0.0767 1.1072 0.7878 0.258 Uiso 1 1 calc R U . . .
H78C H 0.1412 1.0646 0.8416 0.258 Uiso 1 1 calc R U . . .
C71 C -0.2671(14) 0.9235(9) 1.0402(9) 0.171(4) Uani 1 1 d . U . . .
H71A H -0.1953 0.9184 1.0451 0.257 Uiso 1 1 calc R U . . .
H71B H -0.3102 0.9244 1.0773 0.257 Uiso 1 1 calc R U . . .
H71C H -0.2784 0.9632 1.0045 0.257 Uiso 1 1 calc R U . . .
C14 C 0.7318(19) 0.9061(12) 0.5088(12) 0.207(6) Uani 1 1 d . U . . .
H14 H 0.7595 0.8722 0.5452 0.248 Uiso 1 1 calc R U . . .
C83 C 0.1779(10) 0.8133(6) 0.8139(6) 0.105(2) Uani 1 1 d . U . . .
H83 H 0.1653 0.7673 0.8397 0.126 Uiso 1 1 calc R U . . .
C23 C 0.8491(11) 0.7353(7) 0.3908(8) 0.134(3) Uani 1 1 d D U . . .
H23 H 0.8064 0.7414 0.3595 0.161 Uiso 1 1 calc R U . . .
C27 C 1.0016(13) 0.7021(8) 0.5598(8) 0.161(4) Uani 1 1 d . U . . .
H27A H 1.0387 0.6810 0.5947 0.242 Uiso 1 1 calc R U . . .
H27B H 1.0497 0.7233 0.5220 0.242 Uiso 1 1 calc R U . . .
H27C H 0.9665 0.6705 0.5556 0.242 Uiso 1 1 calc R U . . .
C7 C 0.5824(16) 0.9198(10) 0.2101(10) 0.208(6) Uani 1 1 d . U . . .
H7A H 0.5202 0.9394 0.2247 0.312 Uiso 1 1 calc R U . . .
H7B H 0.5761 0.9194 0.1711 0.312 Uiso 1 1 calc R U . . .
H7C H 0.6411 0.9440 0.2038 0.312 Uiso 1 1 calc R U . . .
C64 C 0.2497(13) 0.6534(8) 0.9668(8) 0.163(4) Uani 1 1 d . U . . .
H64A H 0.2442 0.6079 0.9928 0.244 Uiso 1 1 calc R U . . .
H64B H 0.3216 0.6638 0.9554 0.244 Uiso 1 1 calc R U . . .
H64C H 0.2209 0.6647 0.9294 0.244 Uiso 1 1 calc R U . . .
C33 C 0.6745(14) 0.3846(8) 0.6785(8) 0.170(4) Uani 1 1 d D U . . .
H33A H 0.6333 0.4186 0.6509 0.255 Uiso 1 1 calc R U . . .
H33B H 0.6336 0.3474 0.7030 0.255 Uiso 1 1 calc R U . . .
H33C H 0.7345 0.3735 0.6541 0.255 Uiso 1 1 calc R U . . .
C16 C 0.6685(17) 0.9525(11) 0.5317(10) 0.210(6) Uani 1 1 d . U . . .
H16A H 0.6812 0.9960 0.5010 0.315 Uiso 1 1 calc R U . . .
H16B H 0.6877 0.9464 0.5705 0.315 Uiso 1 1 calc R U . . .
H16C H 0.5960 0.9449 0.5384 0.315 Uiso 1 1 calc R U . . .
C79 C 0.1359(14) 1.0325(9) 0.7295(9) 0.176(5) Uani 1 1 d . U . . .
H79A H 0.1562 0.9939 0.7233 0.264 Uiso 1 1 calc R U . . .
H79B H 0.1921 1.0613 0.7110 0.264 Uiso 1 1 calc R U . . .
H79C H 0.0759 1.0533 0.7100 0.264 Uiso 1 1 calc R U . . .
C13 C 0.3181(15) 0.6766(9) 0.4751(9) 0.190(6) Uani 1 1 d D U . . .
H13A H 0.3714 0.6501 0.4623 0.285 Uiso 1 1 calc R U . . .
H13B H 0.2517 0.6587 0.4837 0.285 Uiso 1 1 calc R U . . .
H13C H 0.3318 0.6778 0.5124 0.285 Uiso 1 1 calc R U . . .
C21 C 0.6340(12) 0.7916(7) 0.7076(8) 0.144(4) Uani 1 1 d . U . . .
H21A H 0.7047 0.7783 0.7140 0.216 Uiso 1 1 calc R U . . .
H21B H 0.6019 0.8120 0.7347 0.216 Uiso 1 1 calc R U . . .
H21C H 0.6330 0.8218 0.6647 0.216 Uiso 1 1 calc R U . . .
C34 C 0.7683(14) 0.3522(9) 0.7707(9) 0.172(5) Uani 1 1 d . U . . .
H34A H 0.8322 0.3400 0.7500 0.257 Uiso 1 1 calc R U . . .
H34B H 0.7262 0.3153 0.7937 0.257 Uiso 1 1 calc R U . . .
H34C H 0.7833 0.3679 0.7990 0.257 Uiso 1 1 calc R U . . .
C19 C 0.3389(14) 0.8692(9) 0.6030(9) 0.172(4) Uani 1 1 d . U . . .
H19A H 0.3949 0.8897 0.6065 0.258 Uiso 1 1 calc R U . . .
H19B H 0.2846 0.8621 0.6384 0.258 Uiso 1 1 calc R U . . .
H19C H 0.3121 0.8965 0.5650 0.258 Uiso 1 1 calc R U . . .
C65 C 0.2288(13) 0.6780(8) 1.0567(8) 0.167(4) Uani 1 1 d . U . . .
H65A H 0.2592 0.7168 1.0496 0.251 Uiso 1 1 d R U . . .
H65B H 0.1707 0.6689 1.0903 0.251 Uiso 1 1 d R U . . .
H65C H 0.2799 0.6426 1.0677 0.251 Uiso 1 1 d R U . . .
C15 C 0.8194(17) 0.9341(11) 0.4638(11) 0.212(6) Uani 1 1 d . U . . .
H15A H 0.8432 0.9091 0.4401 0.319 Uiso 1 1 calc R U . . .
H15B H 0.8739 0.9349 0.4847 0.319 Uiso 1 1 calc R U . . .
H15C H 0.8006 0.9775 0.4359 0.319 Uiso 1 1 calc R U . . .
C18 C 0.3115(14) 0.7798(9) 0.5800(9) 0.174(5) Uani 1 1 d . U . . .
H18A H 0.2835 0.8120 0.5442 0.262 Uiso 1 1 calc R U . . .
H18B H 0.2555 0.7591 0.6130 0.262 Uiso 1 1 calc R U . . .
H18C H 0.3537 0.7482 0.5685 0.262 Uiso 1 1 calc R U . . .
C30 C 1.0771(16) 0.4995(10) 0.6466(10) 0.198(5) Uani 1 1 d . U . . .
H30A H 1.1209 0.5342 0.6180 0.298 Uiso 1 1 calc R U . . .
H30B H 1.1180 0.4594 0.6595 0.298 Uiso 1 1 calc R U . . .
H30C H 1.0465 0.5071 0.6828 0.298 Uiso 1 1 calc R U . . .
C59 C -0.3771(14) 0.4839(9) 1.0880(9) 0.182(5) Uani 1 1 d . U . . .
H59A H -0.3549 0.4807 1.1250 0.273 Uiso 1 1 calc R U . . .
H59B H -0.3545 0.4453 1.0822 0.273 Uiso 1 1 calc R U . . .
H59C H -0.4516 0.4890 1.0927 0.273 Uiso 1 1 calc R U . . .
C6 C 0.5482(17) 0.8110(10) 0.2447(10) 0.210(6) Uani 1 1 d . U . . .
H6A H 0.4942 0.7887 0.2784 0.316 Uiso 1 1 calc R U . . .
H6B H 0.5961 0.7801 0.2351 0.316 Uiso 1 1 calc R U . . .
H6C H 0.5179 0.8394 0.2082 0.316 Uiso 1 1 calc R U . . .
C84 C 0.1231(11) 0.8328(7) 0.7650(7) 0.140(4) Uani 1 1 d . U . . .
H84A H 0.0524 0.8445 0.7780 0.210 Uiso 1 1 calc R U . . .
H84B H 0.1242 0.7980 0.7530 0.210 Uiso 1 1 calc R U . . .
H84C H 0.1545 0.8695 0.7299 0.210 Uiso 1 1 calc R U . . .
C81 C -0.089(2) 0.9722(11) 0.6605(15) 0.296(8) Uani 1 1 d D U . . .
H81 H -0.0177 0.9588 0.6466 0.355 Uiso 1 1 calc R U . . .
C68 C 0.0243(15) 0.7606(9) 1.1623(10) 0.192(4) Uani 1 1 d . U . . .
H68A H 0.0857 0.7675 1.1311 0.288 Uiso 1 1 calc R U . . .
H68B H 0.0435 0.7389 1.2034 0.288 Uiso 1 1 calc R U . . .
H68C H -0.0107 0.8015 1.1573 0.288 Uiso 1 1 calc R U . . .
C73 C -0.313(2) 1.0672(13) 0.8639(14) 0.262(7) Uani 1 1 d . U . . .
H73A H -0.3330 1.0251 0.8730 0.393 Uiso 1 1 calc R U . . .
H73B H -0.3729 1.0963 0.8606 0.393 Uiso 1 1 calc R U . . .
H73C H -0.2792 1.0645 0.8971 0.393 Uiso 1 1 calc R U . . .
C75 C 0.0950(19) 0.9112(12) 1.0295(12) 0.230(5) Uani 1 1 d . U . . .
H75A H 0.1258 0.9464 1.0300 0.344 Uiso 1 1 calc R U . . .
H75B H 0.1012 0.8732 1.0678 0.344 Uiso 1 1 calc R U . . .
H75C H 0.0228 0.9221 1.0259 0.344 Uiso 1 1 calc R U . . .
C56 C -0.3825(14) 0.5916(9) 1.2224(9) 0.174(4) Uani 1 1 d . U . . .
H56A H -0.3134 0.5719 1.2227 0.262 Uiso 1 1 calc R U . . .
H56B H -0.4323 0.5586 1.2397 0.262 Uiso 1 1 calc R U . . .
H56C H -0.3931 0.6158 1.2472 0.262 Uiso 1 1 calc R U . . .
C69 C -0.2966(10) 0.8636(7) 1.0296(8) 0.129(3) Uani 1 1 d D U . . .
H69 H -0.2854 0.8221 1.0652 0.155 Uiso 1 1 calc R U . . .
C74 C -0.205(2) 1.1487(14) 0.7956(13) 0.262(7) Uani 1 1 d . U . . .
H74A H -0.2162 1.1541 0.8338 0.394 Uiso 1 1 calc R U . . .
H74B H -0.2406 1.1836 0.7652 0.394 Uiso 1 1 calc R U . . .
H74C H -0.1318 1.1488 0.7796 0.394 Uiso 1 1 calc R U . . .
C54 C -0.3959(12) 0.6347(7) 1.1584(8) 0.131(3) Uani 1 1 d . U . . .
C70 C -0.4077(11) 0.8807(8) 1.0275(8) 0.164(4) Uani 1 1 d D U . . .
H70A H -0.4164 0.9242 0.9964 0.246 Uiso 1 1 calc R U . . .
H70B H -0.4427 0.8775 1.0679 0.246 Uiso 1 1 calc R U . . .
H70C H -0.4370 0.8515 1.0169 0.246 Uiso 1 1 calc R U . . .
C67 C -0.1528(12) 0.7043(9) 1.1876(9) 0.184(4) Uani 1 1 d D U . . .
H67A H -0.1983 0.7424 1.1738 0.276 Uiso 1 1 calc R U . . .
H67B H -0.1547 0.6878 1.2321 0.276 Uiso 1 1 calc R U . . .
H67C H -0.1753 0.6721 1.1782 0.276 Uiso 1 1 calc R U . . .
C58 C -0.3831(15) 0.5803(9) 0.9739(8) 0.188(5) Uani 1 1 d D U . . .
H58A H -0.4501 0.5962 0.9877 0.282 Uiso 1 1 calc R U . . .
H58B H -0.3920 0.5513 0.9565 0.282 Uiso 1 1 calc R U . . .
H58C H -0.3439 0.6160 0.9424 0.282 Uiso 1 1 calc R U . . .
C80 C -0.093(2) 1.0430(12) 0.6208(14) 0.299(9) Uani 1 1 d D U . . .
H80A H -0.1482 1.0633 0.6403 0.449 Uiso 1 1 calc R U . . .
H80B H -0.1071 1.0511 0.5802 0.449 Uiso 1 1 calc R U . . .
H80C H -0.0282 1.0604 0.6163 0.449 Uiso 1 1 calc R U . . .
C31 C 1.0309(16) 0.5414(11) 0.5398(11) 0.199(4) Uani 1 1 d . U . . .
C76 C 0.254(2) 0.8938(12) 0.9709(12) 0.240(6) Uani 1 1 d . U . . .
H76A H 0.2810 0.8953 0.9300 0.360 Uiso 1 1 calc R U . . .
H76B H 0.2764 0.8535 1.0024 0.360 Uiso 1 1 calc R U . . .
H76C H 0.2800 0.9289 0.9745 0.360 Uiso 1 1 calc R U . . .
C25 C 0.8883(15) 0.7938(9) 0.3836(9) 0.185(4) Uani 1 1 d . U . . .
H25A H 0.8325 0.8192 0.3962 0.277 Uiso 1 1 calc R U . . .
H25B H 0.9175 0.8180 0.3404 0.277 Uiso 1 1 calc R U . . .
H25C H 0.9411 0.7834 0.4093 0.277 Uiso 1 1 calc R U . . .
C66 C -0.0453(12) 0.7208(8) 1.1548(8) 0.138(3) Uani 1 1 d D U . . .
C24 C 0.9169(13) 0.6743(7) 0.4093(9) 0.190(4) Uani 1 1 d D U . . .
H24A H 0.9878 0.6845 0.4041 0.285 Uiso 1 1 calc R U . . .
H24B H 0.9125 0.6532 0.3832 0.285 Uiso 1 1 calc R U . . .
H24C H 0.8940 0.6460 0.4524 0.285 Uiso 1 1 calc R U . . .
C72 C -0.243(2) 1.0902(15) 0.8074(15) 0.261(7) Uani 1 1 d . U . . .
H72 H -0.2836 1.0991 0.7741 0.314 Uiso 1 1 calc R U . . .
C86 C 0.146(2) 0.8993(13) 0.9792(14) 0.236(6) Uani 1 1 d . U . . .
H86 H 0.1377 0.8525 1.0015 0.283 Uiso 1 1 calc R U . . .
C82 C -0.143(2) 0.9097(11) 0.6933(13) 0.300(8) Uani 1 1 d D U . . .
H82A H -0.1575 0.8994 0.6612 0.450 Uiso 1 1 d R U . . .
H82B H -0.2065 0.9125 0.7200 0.450 Uiso 1 1 d R U . . .
H82C H -0.0968 0.8765 0.7177 0.450 Uiso 1 1 d R U . . .
C11 C 0.3172(18) 0.7428(10) 0.4245(10) 0.186(6) Uiso 1 1 d D U . . .
C12 C 0.2229(19) 0.7683(14) 0.3946(14) 0.292(14) Uiso 1 1 d D . . . .
H12A H 0.1664 0.7398 0.4099 0.438 Uiso 1 1 d R U . . .
H12B H 0.2460 0.7795 0.3507 0.438 Uiso 1 1 d R U . . .
H12C H 0.1997 0.8068 0.4005 0.438 Uiso 1 1 d 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
Ti8 O39 1.772(6) . ?
Ti8 O9 1.921(6) . ?
Ti8 O5 1.966(6) . ?
Ti8 O17 2.102(5) . ?
Ti8 O8 2.132(6) . ?
Ti8 N1 2.253(7) . ?
Ti8 N2 2.255(7) . ?
Ti8 Ti9 3.122(2) . ?
Ti8 Ti7 3.132(2) . ?
Ti3 O27 1.744(7) . ?
Ti3 O21 1.926(5) . ?
Ti3 O28 1.947(7) . ?
Ti3 O32 2.135(6) . ?
Ti3 O24 2.143(6) . ?
Ti3 N3 2.250(7) . ?
Ti3 N4 2.252(8) . ?
Ti3 Ti2 3.118(2) . ?
Ti3 Ti4 3.140(2) . ?
Ti1 O18 1.765(6) . ?
Ti1 O19 1.769(7) . ?
Ti1 O21 1.950(5) . ?
Ti1 O25 1.975(6) . ?
Ti1 O20 2.010(6) . ?
Ti1 O33 2.336(6) . ?
Ti1 Ti2 3.155(2) . ?
Ti2 O23 1.752(11) . ?
Ti2 O22 1.786(7) . ?
Ti2 O24 1.906(6) . ?
Ti2 O21 1.918(5) . ?
Ti2 O20 2.015(6) . ?
Ti9 O37 1.761(7) . ?
Ti9 O36 1.796(7) . ?
Ti9 O8 1.904(6) . ?
Ti9 O9 1.919(5) . ?
Ti9 O10 2.041(7) . ?
Ti9 Ti10 3.153(2) . ?
Ti7 O7 1.741(8) . ?
Ti7 O6 1.769(8) . ?
Ti7 O8 1.891(6) . ?
Ti7 O5 1.891(5) . ?
Ti7 O2 2.051(6) . ?
Ti7 Ti6 3.147(2) . ?
Ti6 O3 1.713(8) . ?
Ti6 O1 1.759(8) . ?
Ti6 O5 1.906(6) . ?
Ti6 O11 1.964(6) . ?
Ti6 O2 1.984(6) . ?
Ti10 O13 1.778(6) . ?
Ti10 O14 1.785(6) . ?
Ti10 O9 1.947(6) . ?
Ti10 O12 1.968(6) . ?
Ti10 O10 1.998(6) . ?
Ti10 O15 2.389(5) . ?
Ti4 O38 1.736(9) . ?
Ti4 O35 1.749(8) . ?
Ti4 O24 1.885(6) . ?
Ti4 O28 1.914(6) . ?
Ti4 O29 2.049(7) . ?
Ti4 Ti5 3.148(3) . ?
S1 O16 1.440(6) . ?
S1 O15 1.446(6) . ?
S1 O17 1.485(6) . ?
S1 C38 1.797(9) . ?
S2 O34 1.425(6) . ?
S2 O33 1.444(6) . ?
S2 O32 1.469(6) . ?
S2 C47 1.769(9) . ?
Ti5 O31 1.737(11) . ?
Ti5 O30 1.778(11) . ?
Ti5 O28 1.903(7) . ?
Ti5 O29 1.977(8) . ?
Ti5 O26 1.984(7) . ?
O12 N2 1.345(8) . ?
O25 N3 1.356(8) . ?
O20 C60 1.437(11) . ?
O18 C57 1.430(18) . ?
O11 N1 1.317(8) . ?
O10 C35 1.414(14) . ?
N2 C2 1.281(10) . ?
O2 C8 1.463(13) . ?
O39 C23 1.511(16) . ?
O27 C69 1.311(15) . ?
O14 C32 1.352(16) . ?
N1 C1 1.304(11) . ?
O13 C29 1.47(2) . ?
O19 C54 1.407(16) . ?
N3 C50 1.300(11) . ?
O36 C20 1.365(14) . ?
O29 C77 1.479(18) . ?
O22 C63 1.360(18) . ?
O23 C66 1.392(17) . ?
O37 C26 1.389(18) . ?
O26 N4 1.328(9) . ?
O38 C83 1.419(14) . ?
N4 C51 1.282(11) . ?
C1 C2 1.438(12) . ?
C1 C4 1.456(12) . ?
O1 C5 1.39(2) . ?
C44 C45 1.344(12) . ?
C44 C49 1.387(11) . ?
C44 C43 1.492(13) . ?
C47 C46 1.356(11) . ?
C47 C48 1.357(12) . ?
O7 C17 1.412(18) . ?
C2 C3 1.513(12) . ?
C38 C41 1.362(12) . ?
C38 C39 1.367(11) . ?
C43 C42 1.356(11) . ?
C43 C40 1.410(12) . ?
C39 C40 1.342(12) . ?
C45 C46 1.386(12) . ?
O3 C11 1.31(2) . ?
O6 C14 1.39(2) . ?
C50 C51 1.407(13) . ?
C50 C53 1.502(13) . ?
C42 C41 1.365(12) . ?
C49 C48 1.377(12) . ?
O35 C86 1.27(3) . ?
C51 C52 1.524(14) . ?
C60 C62 1.497(15) . ?
C60 C61 1.498(14) . ?
O30 C81 1.61(3) . ?
C35 C36 1.464(16) . ?
C35 C37 1.489(17) . ?
O31 C72 1.47(3) . ?
C8 C9 1.402(17) . ?
C8 C10 1.433(15) . ?
C32 C33 1.472(9) . ?
C32 C34 1.56(2) . ?
C57 C58 1.475(9) . ?
C57 C59 1.62(2) . ?
C77 C79 1.40(2) . ?
C77 C78 1.49(2) . ?
C22 C20 1.499(17) . ?
C17 C19 1.38(2) . ?
C17 C18 1.46(2) . ?
C26 C27 1.51(2) . ?
C26 C28 1.61(2) . ?
C29 C30 1.47(2) . ?
C29 C31 1.65(3) . ?
C55 C54 1.63(2) . ?
C85 C83 1.553(17) . ?
C63 C64 1.39(2) . ?
C63 C65 1.44(2) . ?
C20 C21 1.471(16) . ?
C5 C6 1.35(2) . ?
C5 C7 1.63(2) . ?
C71 C69 1.62(2) . ?
C14 C15 1.41(2) . ?
C14 C16 1.49(3) . ?
C83 C84 1.376(16) . ?
C23 C25 1.43(2) . ?
C23 C24 1.4998(10) . ?
C13 C11 1.477(9) . ?
C81 C80 1.486(10) . ?
C81 C82 1.4998(10) . ?
C68 C66 1.46(2) . ?
C73 C72 1.39(3) . ?
C75 C86 1.37(3) . ?
C56 C54 1.45(2) . ?
C69 C70 1.466(9) . ?
C74 C72 1.39(3) . ?
C67 C66 1.478(9) . ?
C76 C86 1.40(3) . ?
C11 C12 1.481(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
O39 Ti8 O9 96.9(3) . . ?
O39 Ti8 O5 95.9(3) . . ?
O9 Ti8 O5 142.7(2) . . ?
O39 Ti8 O17 170.5(3) . . ?
O9 Ti8 O17 88.0(2) . . ?
O5 Ti8 O17 84.8(2) . . ?
O39 Ti8 O8 100.7(3) . . ?
O9 Ti8 O8 72.2(2) . . ?
O5 Ti8 O8 71.0(2) . . ?
O17 Ti8 O8 88.5(2) . . ?
O39 Ti8 N1 86.8(3) . . ?
O9 Ti8 N1 143.4(2) . . ?
O5 Ti8 N1 72.1(2) . . ?
O17 Ti8 N1 84.4(2) . . ?
O8 Ti8 N1 142.9(2) . . ?
O39 Ti8 N2 92.2(3) . . ?
O9 Ti8 N2 75.1(2) . . ?
O5 Ti8 N2 139.0(2) . . ?
O17 Ti8 N2 81.2(2) . . ?
O8 Ti8 N2 146.1(3) . . ?
N1 Ti8 N2 68.3(3) . . ?
O39 Ti8 Ti9 103.1(2) . . ?
O9 Ti8 Ti9 35.59(16) . . ?
O5 Ti8 Ti9 107.26(17) . . ?
O17 Ti8 Ti9 85.68(15) . . ?
O8 Ti8 Ti9 36.76(17) . . ?
N1 Ti8 Ti9 170.06(19) . . ?
N2 Ti8 Ti9 109.81(19) . . ?
O39 Ti8 Ti7 98.9(2) . . ?
O9 Ti8 Ti7 108.31(17) . . ?
O5 Ti8 Ti7 34.91(16) . . ?
O17 Ti8 Ti7 87.15(15) . . ?
O8 Ti8 Ti7 36.17(17) . . ?
N1 Ti8 Ti7 106.99(19) . . ?
N2 Ti8 Ti7 167.80(18) . . ?
Ti9 Ti8 Ti7 72.73(6) . . ?
O27 Ti3 O21 96.5(3) . . ?
O27 Ti3 O28 95.9(3) . . ?
O21 Ti3 O28 143.3(3) . . ?
O27 Ti3 O32 168.6(3) . . ?
O21 Ti3 O32 87.9(2) . . ?
O28 Ti3 O32 86.7(3) . . ?
O27 Ti3 O24 102.2(3) . . ?
O21 Ti3 O24 72.5(2) . . ?
O28 Ti3 O24 71.2(2) . . ?
O32 Ti3 O24 89.1(2) . . ?
O27 Ti3 N3 90.5(3) . . ?
O21 Ti3 N3 74.5(3) . . ?
O28 Ti3 N3 139.7(3) . . ?
O32 Ti3 N3 80.5(2) . . ?
O24 Ti3 N3 145.8(3) . . ?
O27 Ti3 N4 85.8(3) . . ?
O21 Ti3 N4 142.1(3) . . ?
O28 Ti3 N4 73.1(3) . . ?
O32 Ti3 N4 84.3(3) . . ?
O24 Ti3 N4 144.0(3) . . ?
N3 Ti3 N4 67.6(3) . . ?
O27 Ti3 Ti2 103.7(2) . . ?
O21 Ti3 Ti2 35.69(15) . . ?
O28 Ti3 Ti2 107.70(19) . . ?
O32 Ti3 Ti2 85.97(15) . . ?
O24 Ti3 Ti2 36.95(16) . . ?
N3 Ti3 Ti2 109.3(2) . . ?
N4 Ti3 Ti2 170.2(2) . . ?
O27 Ti3 Ti4 100.7(2) . . ?
O21 Ti3 Ti4 108.35(16) . . ?
O28 Ti3 Ti4 35.24(19) . . ?
O32 Ti3 Ti4 87.79(15) . . ?
O24 Ti3 Ti4 35.92(16) . . ?
N3 Ti3 Ti4 167.9(2) . . ?
N4 Ti3 Ti4 108.3(2) . . ?
Ti2 Ti3 Ti4 72.66(5) . . ?
O18 Ti1 O19 98.4(3) . . ?
O18 Ti1 O21 162.2(3) . . ?
O19 Ti1 O21 99.2(3) . . ?
O18 Ti1 O25 93.5(3) . . ?
O19 Ti1 O25 96.9(3) . . ?
O21 Ti1 O25 81.8(2) . . ?
O18 Ti1 O20 106.8(3) . . ?
O19 Ti1 O20 97.5(3) . . ?
O21 Ti1 O20 73.4(2) . . ?
O25 Ti1 O20 153.0(2) . . ?
O18 Ti1 O33 82.7(3) . . ?
O19 Ti1 O33 178.8(3) . . ?
O21 Ti1 O33 79.7(2) . . ?
O25 Ti1 O33 83.5(2) . . ?
O20 Ti1 O33 81.8(2) . . ?
O18 Ti1 Ti2 142.9(2) . . ?
O19 Ti1 Ti2 99.2(2) . . ?
O21 Ti1 Ti2 35.01(15) . . ?
O25 Ti1 Ti2 116.42(18) . . ?
O20 Ti1 Ti2 38.45(17) . . ?
O33 Ti1 Ti2 79.60(14) . . ?
O23 Ti2 O22 107.5(4) . . ?
O23 Ti2 O24 104.6(4) . . ?
O22 Ti2 O24 97.5(3) . . ?
O23 Ti2 O21 110.4(4) . . ?
O22 Ti2 O21 141.7(3) . . ?
O24 Ti2 O21 78.2(2) . . ?
O23 Ti2 O20 103.3(4) . . ?
O22 Ti2 O20 92.4(3) . . ?
O24 Ti2 O20 145.9(2) . . ?
O21 Ti2 O20 74.0(2) . . ?
O23 Ti2 Ti3 115.4(3) . . ?
O22 Ti2 Ti3 126.3(2) . . ?
O24 Ti2 Ti3 42.50(16) . . ?
O21 Ti2 Ti3 35.87(16) . . ?
O20 Ti2 Ti3 106.91(16) . . ?
O23 Ti2 Ti1 110.1(3) . . ?
O22 Ti2 Ti1 123.0(2) . . ?
O24 Ti2 Ti1 112.23(17) . . ?
O21 Ti2 Ti1 35.69(16) . . ?
O20 Ti2 Ti1 38.33(16) . . ?
Ti3 Ti2 Ti1 70.06(5) . . ?
O37 Ti9 O36 107.1(4) . . ?
O37 Ti9 O8 103.8(3) . . ?
O36 Ti9 O8 99.2(3) . . ?
O37 Ti9 O9 111.6(3) . . ?
O36 Ti9 O9 140.8(3) . . ?
O8 Ti9 O9 77.6(2) . . ?
O37 Ti9 O10 102.9(3) . . ?
O36 Ti9 O10 92.1(3) . . ?
O8 Ti9 O10 146.4(3) . . ?
O9 Ti9 O10 73.8(2) . . ?
O37 Ti9 Ti8 115.6(3) . . ?
O36 Ti9 Ti8 126.8(2) . . ?
O8 Ti9 Ti8 42.06(17) . . ?
O9 Ti9 Ti8 35.64(16) . . ?
O10 Ti9 Ti8 107.03(18) . . ?
O37 Ti9 Ti10 111.6(3) . . ?
O36 Ti9 Ti10 121.6(3) . . ?
O8 Ti9 Ti10 111.62(18) . . ?
O9 Ti9 Ti10 35.65(17) . . ?
O10 Ti9 Ti10 38.18(17) . . ?
Ti8 Ti9 Ti10 69.86(5) . . ?
O7 Ti7 O6 110.1(4) . . ?
O7 Ti7 O8 105.0(3) . . ?
O6 Ti7 O8 99.7(3) . . ?
O7 Ti7 O5 121.5(4) . . ?
O6 Ti7 O5 127.2(4) . . ?
O8 Ti7 O5 78.2(3) . . ?
O7 Ti7 O2 97.6(3) . . ?
O6 Ti7 O2 91.9(3) . . ?
O8 Ti7 O2 149.0(3) . . ?
O5 Ti7 O2 72.0(2) . . ?
O7 Ti7 Ti8 122.2(3) . . ?
O6 Ti7 Ti8 119.5(3) . . ?
O8 Ti7 Ti8 41.71(18) . . ?
O5 Ti7 Ti8 36.52(17) . . ?
O2 Ti7 Ti8 107.90(18) . . ?
O7 Ti7 Ti6 112.0(3) . . ?
O6 Ti7 Ti6 116.5(3) . . ?
O8 Ti7 Ti6 112.28(19) . . ?
O5 Ti7 Ti6 34.17(18) . . ?
O2 Ti7 Ti6 38.01(17) . . ?
Ti8 Ti7 Ti6 70.58(5) . . ?
O3 Ti6 O1 109.6(4) . . ?
O3 Ti6 O5 114.9(4) . . ?
O1 Ti6 O5 135.4(3) . . ?
O3 Ti6 O11 98.6(3) . . ?
O1 Ti6 O11 91.4(3) . . ?
O5 Ti6 O11 81.0(2) . . ?
O3 Ti6 O2 102.8(4) . . ?
O1 Ti6 O2 98.6(3) . . ?
O5 Ti6 O2 73.2(2) . . ?
O11 Ti6 O2 151.6(3) . . ?
O3 Ti6 Ti7 111.4(3) . . ?
O1 Ti6 Ti7 126.3(3) . . ?
O5 Ti6 Ti7 33.88(16) . . ?
O11 Ti6 Ti7 114.6(2) . . ?
O2 Ti6 Ti7 39.52(18) . . ?
O13 Ti10 O14 98.2(3) . . ?
O13 Ti10 O9 99.2(3) . . ?
O14 Ti10 O9 162.6(2) . . ?
O13 Ti10 O12 98.9(3) . . ?
O14 Ti10 O12 94.1(3) . . ?
O9 Ti10 O12 81.9(2) . . ?
O13 Ti10 O10 96.3(3) . . ?
O14 Ti10 O10 105.2(3) . . ?
O9 Ti10 O10 74.2(3) . . ?
O12 Ti10 O10 153.4(3) . . ?
O13 Ti10 O15 177.9(3) . . ?
O14 Ti10 O15 83.4(2) . . ?
O9 Ti10 O15 79.3(2) . . ?
O12 Ti10 O15 82.4(2) . . ?
O10 Ti10 O15 81.9(2) . . ?
O13 Ti10 Ti9 99.5(2) . . ?
O14 Ti10 Ti9 141.7(2) . . ?
O9 Ti10 Ti9 35.05(16) . . ?
O12 Ti10 Ti9 116.19(19) . . ?
O10 Ti10 Ti9 39.15(19) . . ?
O15 Ti10 Ti9 78.38(15) . . ?
O38 Ti4 O35 108.6(5) . . ?
O38 Ti4 O24 104.5(3) . . ?
O35 Ti4 O24 100.1(4) . . ?
O38 Ti4 O28 119.2(4) . . ?
O35 Ti4 O28 131.2(5) . . ?
O24 Ti4 O28 77.8(3) . . ?
O38 Ti4 O29 97.6(4) . . ?
O35 Ti4 O29 93.5(4) . . ?
O24 Ti4 O29 148.5(3) . . ?
O28 Ti4 O29 72.0(3) . . ?
O38 Ti4 Ti3 119.3(3) . . ?
O35 Ti4 Ti3 123.3(4) . . ?
O24 Ti4 Ti3 41.83(18) . . ?
O28 Ti4 Ti3 35.9(2) . . ?
O29 Ti4 Ti3 107.5(2) . . ?
O38 Ti4 Ti5 111.3(3) . . ?
O35 Ti4 Ti5 118.9(4) . . ?
O24 Ti4 Ti5 111.94(19) . . ?
O28 Ti4 Ti5 34.3(2) . . ?
O29 Ti4 Ti5 37.7(2) . . ?
Ti3 Ti4 Ti5 70.15(6) . . ?
O16 S1 O15 115.6(4) . . ?
O16 S1 O17 111.7(4) . . ?
O15 S1 O17 111.3(3) . . ?
O16 S1 C38 107.6(4) . . ?
O15 S1 C38 105.5(4) . . ?
O17 S1 C38 104.1(4) . . ?
O34 S2 O33 116.7(4) . . ?
O34 S2 O32 112.1(4) . . ?
O33 S2 O32 110.5(3) . . ?
O34 S2 C47 107.1(4) . . ?
O33 S2 C47 105.7(4) . . ?
O32 S2 C47 103.5(4) . . ?
O31 Ti5 O30 109.7(6) . . ?
O31 Ti5 O28 129.0(4) . . ?
O30 Ti5 O28 121.3(5) . . ?
O31 Ti5 O29 99.1(4) . . ?
O30 Ti5 O29 100.3(4) . . ?
O28 Ti5 O29 73.8(3) . . ?
O31 Ti5 O26 94.7(4) . . ?
O30 Ti5 O26 94.8(4) . . ?
O28 Ti5 O26 81.1(3) . . ?
O29 Ti5 O26 154.8(3) . . ?
O31 Ti5 Ti4 122.4(4) . . ?
O30 Ti5 Ti4 114.7(4) . . ?
O28 Ti5 Ti4 34.53(18) . . ?
O29 Ti5 Ti4 39.4(2) . . ?
O26 Ti5 Ti4 115.6(2) . . ?
S1 O17 Ti8 134.7(3) . . ?
Ti2 O21 Ti3 108.4(2) . . ?
Ti2 O21 Ti1 109.3(3) . . ?
Ti3 O21 Ti1 136.6(3) . . ?
S2 O33 Ti1 134.2(4) . . ?
S2 O32 Ti3 132.7(3) . . ?
S1 O15 Ti10 132.7(4) . . ?
Ti9 O9 Ti8 108.8(3) . . ?
Ti9 O9 Ti10 109.3(3) . . ?
Ti8 O9 Ti10 136.5(3) . . ?
Ti4 O24 Ti2 155.8(3) . . ?
Ti4 O24 Ti3 102.2(3) . . ?
Ti2 O24 Ti3 100.5(2) . . ?
Ti7 O8 Ti9 155.4(4) . . ?
Ti7 O8 Ti8 102.1(3) . . ?
Ti9 O8 Ti8 101.2(3) . . ?
Ti7 O5 Ti6 112.0(3) . . ?
Ti7 O5 Ti8 108.6(3) . . ?
Ti6 O5 Ti8 139.0(3) . . ?
N2 O12 Ti10 122.8(5) . . ?
N3 O25 Ti1 120.7(4) . . ?
C60 O20 Ti1 131.2(6) . . ?
C60 O20 Ti2 125.4(5) . . ?
Ti1 O20 Ti2 103.2(3) . . ?
C57 O18 Ti1 153.4(9) . . ?
N1 O11 Ti6 120.9(5) . . ?
C35 O10 Ti10 131.7(7) . . ?
C35 O10 Ti9 125.6(7) . . ?
Ti10 O10 Ti9 102.7(3) . . ?
C2 N2 O12 117.3(7) . . ?
C2 N2 Ti8 120.2(6) . . ?
O12 N2 Ti8 121.3(5) . . ?
Ti5 O28 Ti4 111.2(3) . . ?
Ti5 O28 Ti3 139.6(3) . . ?
Ti4 O28 Ti3 108.8(3) . . ?
C8 O2 Ti6 129.3(7) . . ?
C8 O2 Ti7 128.2(7) . . ?
Ti6 O2 Ti7 102.5(3) . . ?
C23 O39 Ti8 151.3(7) . . ?
C69 O27 Ti3 147.8(9) . . ?
C32 O14 Ti10 150.5(8) . . ?
C1 N1 O11 116.4(7) . . ?
C1 N1 Ti8 120.9(6) . . ?
O11 N1 Ti8 121.8(5) . . ?
C29 O13 Ti10 133.4(10) . . ?
C54 O19 Ti1 136.6(8) . . ?
C50 N3 O25 116.1(7) . . ?
C50 N3 Ti3 121.2(6) . . ?
O25 N3 Ti3 122.7(5) . . ?
C20 O36 Ti9 161.2(8) . . ?
C77 O29 Ti5 131.6(9) . . ?
C77 O29 Ti4 125.4(9) . . ?
Ti5 O29 Ti4 102.9(3) . . ?
C63 O22 Ti2 146.5(10) . . ?
C66 O23 Ti2 158.4(10) . . ?
C26 O37 Ti9 135.0(9) . . ?
N4 O26 Ti5 122.2(5) . . ?
C83 O38 Ti4 151.7(8) . . ?
C51 N4 O26 116.8(8) . . ?
C51 N4 Ti3 120.5(7) . . ?
O26 N4 Ti3 122.4(5) . . ?
N1 C1 C2 113.6(8) . . ?
N1 C1 C4 121.3(8) . . ?
C2 C1 C4 125.1(9) . . ?
C5 O1 Ti6 147.1(12) . . ?
C45 C44 C49 116.3(9) . . ?
C45 C44 C43 122.4(8) . . ?
C49 C44 C43 121.1(9) . . ?
C46 C47 C48 119.8(9) . . ?
C46 C47 S2 119.9(8) . . ?
C48 C47 S2 120.3(7) . . ?
C17 O7 Ti7 161.8(10) . . ?
N2 C2 C1 116.1(8) . . ?
N2 C2 C3 122.7(8) . . ?
C1 C2 C3 121.2(8) . . ?
C41 C38 C39 121.4(9) . . ?
C41 C38 S1 119.1(7) . . ?
C39 C38 S1 119.5(7) . . ?
C42 C43 C40 116.8(9) . . ?
C42 C43 C44 122.3(8) . . ?
C40 C43 C44 120.9(8) . . ?
C40 C39 C38 119.4(9) . . ?
C44 C45 C46 123.6(9) . . ?
C11 O3 Ti6 152.0(12) . . ?
C47 C46 C45 118.5(9) . . ?
C14 O6 Ti7 149.8(13) . . ?
N3 C50 C51 114.0(9) . . ?
N3 C50 C53 120.9(9) . . ?
C51 C50 C53 125.1(9) . . ?
C43 C42 C41 122.8(9) . . ?
C39 C40 C43 121.3(8) . . ?
C38 C41 C42 118.2(9) . . ?
C48 C49 C44 120.7(9) . . ?
C47 C48 C49 120.5(9) . . ?
C86 O35 Ti4 154.0(16) . . ?
N4 C51 C50 116.3(9) . . ?
N4 C51 C52 120.4(9) . . ?
C50 C51 C52 123.2(9) . . ?
O20 C60 C62 107.7(8) . . ?
O20 C60 C61 112.0(9) . . ?
C62 C60 C61 111.6(9) . . ?
C81 O30 Ti5 159.3(12) . . ?
O10 C35 C36 111.5(11) . . ?
O10 C35 C37 112.1(11) . . ?
C36 C35 C37 111.4(12) . . ?
C72 O31 Ti5 148.7(15) . . ?
C9 C8 C10 115.4(13) . . ?
C9 C8 O2 111.7(11) . . ?
C10 C8 O2 113.0(11) . . ?
O14 C32 C33 119.4(15) . . ?
O14 C32 C34 108.6(13) . . ?
C33 C32 C34 112.7(14) . . ?
O18 C57 C58 114.5(15) . . ?
O18 C57 C59 106.6(13) . . ?
C58 C57 C59 119.6(16) . . ?
C79 C77 O29 106.6(16) . . ?
C79 C77 C78 124.1(19) . . ?
O29 C77 C78 110.7(16) . . ?
C19 C17 O7 108.8(15) . . ?
C19 C17 C18 118.1(17) . . ?
O7 C17 C18 109.3(16) . . ?
O37 C26 C27 112.6(14) . . ?
O37 C26 C28 108.1(14) . . ?
C27 C26 C28 110.2(14) . . ?
O13 C29 C30 102.8(17) . . ?
O13 C29 C31 95.5(15) . . ?
C30 C29 C31 105.3(18) . . ?
O22 C63 C64 112.2(16) . . ?
O22 C63 C65 115.6(16) . . ?
C64 C63 C65 117.3(17) . . ?
O36 C20 C21 105.4(12) . . ?
O36 C20 C22 112.4(11) . . ?
C21 C20 C22 116.1(13) . . ?
C6 C5 O1 114(2) . . ?
C6 C5 C7 103.5(19) . . ?
O1 C5 C7 107.7(18) . . ?
O6 C14 C15 116(2) . . ?
O6 C14 C16 110(2) . . ?
C15 C14 C16 113(2) . . ?
C84 C83 O38 113.1(12) . . ?
C84 C83 C85 120.3(13) . . ?
O38 C83 C85 104.0(10) . . ?
C25 C23 C24 119.8(15) . . ?
C25 C23 O39 103.8(14) . . ?
C24 C23 O39 86.7(11) . . ?
C80 C81 C82 149(3) . . ?
C80 C81 O30 95(2) . . ?
C82 C81 O30 96(2) . . ?
O27 C69 C70 113.4(13) . . ?
O27 C69 C71 109.9(12) . . ?
C70 C69 C71 98.4(13) . . ?
O19 C54 C56 115.5(13) . . ?
O19 C54 C55 113.2(13) . . ?
C56 C54 C55 126.8(16) . . ?
O23 C66 C68 107.8(14) . . ?
O23 C66 C67 114.6(14) . . ?
C68 C66 C67 128.0(18) . . ?
C74 C72 C73 111(3) . . ?
C74 C72 O31 108(3) . . ?
C73 C72 O31 117(3) . . ?
O35 C86 C75 120(3) . . ?
O35 C86 C76 121(3) . . ?
C75 C86 C76 117(3) . . ?
O3 C11 C13 117.7(18) . . ?
O3 C11 C12 122.7(19) . . ?
C13 C11 C12 119(2) . . ?

_refine_diff_density_max         1.317
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.123

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1914960'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H198 N4 O46 Ti12'
_chemical_formula_sum            'C96 H198 N4 O46 Ti12'
_chemical_formula_weight         2718.99
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.7714(7)
_cell_length_b                   15.1120(7)
_cell_length_c                   16.8580(7)
_cell_angle_alpha                93.516(4)
_cell_angle_beta                 111.982(4)
_cell_angle_gamma                100.404(4)
_cell_volume                     3397.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      3.6500
_cell_measurement_theta_max      25.8420

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.599
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            24431
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             11911
_reflns_number_gt                6247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1910P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11911
_refine_ls_number_parameters     676
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.3594
_refine_ls_wR_factor_gt          0.3081
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.132
_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
Ti3 Ti 0.21403(11) 0.81902(8) 0.72066(9) 0.0385(4) Uani 1 1 d . . . . .
Ti5 Ti 0.19642(10) 0.87178(8) 0.50454(9) 0.0389(4) Uani 1 1 d . . . . .
Ti4 Ti 0.35859(10) 0.78687(9) 0.63380(9) 0.0413(4) Uani 1 1 d . U . . .
Ti6 Ti 0.33266(11) 0.56562(9) 0.63122(10) 0.0448(4) Uani 1 1 d . . . . .
Ti2 Ti 0.31857(12) 0.66902(9) 0.80460(9) 0.0456(4) Uani 1 1 d . U . . .
Ti1 Ti 0.14276(12) 0.67743(10) 0.86274(9) 0.0491(4) Uani 1 1 d . . . . .
O10 O 0.1232(4) 0.7250(3) 0.4851(3) 0.0412(11) Uani 1 1 d . U . . .
O8 O 0.1226(4) 0.7035(3) 0.6492(3) 0.0398(11) Uani 1 1 d . U . . .
O9 O 0.2426(4) 0.6637(3) 0.5700(3) 0.0392(10) Uani 1 1 d . U . . .
O11 O 0.3381(4) 0.7591(3) 0.7336(3) 0.0414(12) Uani 1 1 d . . . . .
O6 O 0.2362(4) 0.7458(3) 0.8175(3) 0.0393(12) Uani 1 1 d . . . . .
O12 O 0.2595(4) 0.8498(3) 0.6271(3) 0.0359(12) Uani 1 1 d . . . . .
O13 O 0.3166(4) 0.8175(3) 0.5123(4) 0.0457(11) Uani 1 1 d . U . . .
O7 O 0.0607(4) 0.6081(3) 0.7221(3) 0.0482(14) Uani 1 1 d . U . . .
O5 O 0.0960(4) 0.8962(3) 0.5466(3) 0.0439(13) Uani 1 1 d . . . . .
O17 O 0.4199(4) 0.6769(3) 0.6217(4) 0.0537(13) Uani 1 1 d . U . . .
O22 O 0.2677(4) 0.9247(3) 0.7889(4) 0.0553(15) Uani 1 1 d . . . . .
O15 O 0.1201(4) 0.8600(3) 0.3908(4) 0.0502(14) Uani 1 1 d . . . . .
O21 O 0.2925(4) 0.5741(3) 0.7192(4) 0.0518(15) Uani 1 1 d . . . . .
O3 O 0.2358(5) 0.5969(3) 0.8592(3) 0.0530(15) Uani 1 1 d . . . . .
O4 O 0.0727(4) 0.7753(4) 0.8232(4) 0.0532(15) Uani 1 1 d . . . . .
O16 O 0.4746(4) 0.8660(4) 0.6782(4) 0.0615(14) Uani 1 1 d . U . . .
O18 O 0.2512(4) 0.4849(4) 0.5369(4) 0.0570(16) Uani 1 1 d . U . . .
O14 O 0.2600(4) 0.9863(3) 0.5157(4) 0.0533(15) Uani 1 1 d . . . . .
N1 N 0.0931(5) 0.8732(4) 0.6215(4) 0.0419(15) Uani 1 1 d . . . . .
N2 N 0.0792(5) 0.8144(4) 0.7549(4) 0.0428(16) Uani 1 1 d . . . . .
O2 O 0.2096(5) 0.7256(4) 0.9749(4) 0.0659(17) Uani 1 1 d . U . . .
O1 O 0.0398(5) 0.6044(5) 0.8738(4) 0.0716(18) Uani 1 1 d . U . . .
C15 C 0.0373(7) 0.5571(6) 0.5771(6) 0.0551(7) Uani 1 1 d . U . . .
O20 O 0.4247(5) 0.5013(4) 0.6739(5) 0.0724(16) Uani 1 1 d . U . . .
C18 C 0.0300(6) 0.5196(6) 0.4332(6) 0.0555(7) Uani 1 1 d . U . . .
H18 H 0.0491 0.5337 0.3880 0.067 Uiso 1 1 calc R U . . .
O19 O 0.4385(6) 0.6788(5) 0.8862(4) 0.0807(19) Uani 1 1 d . U . . .
C17 C 0.0720(7) 0.5787(6) 0.5110(6) 0.0551(7) Uani 1 1 d . U . . .
C16 C 0.1512(7) 0.6615(6) 0.5243(6) 0.0555(7) Uani 1 1 d . U . . .
C14 C 0.0762(7) 0.6267(6) 0.6574(6) 0.0551(7) Uani 1 1 d . U . . .
C11 C 0.0161(7) 0.8849(5) 0.6360(6) 0.0522(11) Uani 1 1 d . U . . .
C10 C 0.0103(7) 0.8519(5) 0.7150(6) 0.0522(11) Uani 1 1 d . U . . .
C12 C -0.0651(7) 0.9237(5) 0.5739(6) 0.0528(11) Uani 1 1 d . U . . .
H12A H -0.1155 0.9268 0.5964 0.079 Uiso 1 1 calc R U . . .
H12B H -0.0370 0.9836 0.5668 0.079 Uiso 1 1 calc R U . . .
H12C H -0.0946 0.8854 0.5191 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3539(8) 0.7964(6) 0.4475(7) 0.0688(7) Uani 1 1 d . U . . .
H31 H 0.4206 0.7843 0.4767 0.083 Uiso 1 1 calc R U . . .
C37 C 0.0366(10) 0.8073(9) 0.3215(7) 0.097(2) Uani 1 1 d . U . . .
H37 H 0.0416 0.7438 0.3257 0.116 Uiso 1 1 calc R U . . .
C7 C 0.2440(10) 0.5094(7) 0.8828(8) 0.093(2) Uani 1 1 d . U . . .
H7 H 0.3107 0.5026 0.8881 0.111 Uiso 1 1 calc R U . . .
C13 C -0.0776(6) 0.8564(5) 0.7386(6) 0.0528(11) Uani 1 1 d . U . . .
H13A H -0.1210 0.8884 0.6989 0.079 Uiso 1 1 calc R U . . .
H13B H -0.1138 0.7959 0.7356 0.079 Uiso 1 1 calc R U . . .
H13C H -0.0542 0.8877 0.7962 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2448(7) 0.3918(6) 0.5120(7) 0.0644(10) Uani 1 1 d . U . . .
H43 H 0.3111 0.3775 0.5358 0.077 Uiso 1 1 calc R U . . .
C34 C 0.3412(9) 1.0562(8) 0.5726(9) 0.097(2) Uani 1 1 d . U . . .
H34 H 0.4003 1.0304 0.5981 0.116 Uiso 1 1 calc R U . . .
C32 C 0.2876(7) 0.7123(6) 0.3876(7) 0.0643(8) Uani 1 1 d . U . . .
H32A H 0.3131 0.6988 0.3447 0.096 Uiso 1 1 calc R U . . .
H32B H 0.2862 0.6623 0.4200 0.096 Uiso 1 1 calc R U . . .
H32C H 0.2211 0.7219 0.3599 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5203(8) 0.6882(7) 0.6206(7) 0.0713(8) Uani 1 1 d . U . . .
H25 H 0.5375 0.7484 0.6047 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3636(7) 0.8755(6) 0.4006(7) 0.0671(8) Uani 1 1 d . U . . .
H33A H 0.3885 0.8608 0.3576 0.101 Uiso 1 1 calc R U . . .
H33B H 0.2992 0.8899 0.3732 0.101 Uiso 1 1 calc R U . . .
H33C H 0.4092 0.9269 0.4408 0.101 Uiso 1 1 calc R U . . .
C27 C 0.5967(8) 0.6852(7) 0.7096(7) 0.0799(8) Uani 1 1 d . U . . .
H27A H 0.6618 0.6927 0.7078 0.120 Uiso 1 1 calc R U . . .
H27B H 0.5970 0.7334 0.7496 0.120 Uiso 1 1 calc R U . . .
H27C H 0.5799 0.6278 0.7278 0.120 Uiso 1 1 calc R U . . .
C36 C 0.3104(9) 1.0903(8) 0.6454(8) 0.098(2) Uani 1 1 d . U . . .
H36A H 0.3636 1.1377 0.6851 0.146 Uiso 1 1 calc R U . . .
H36B H 0.2510 1.1136 0.6206 0.146 Uiso 1 1 calc R U . . .
H36C H 0.2975 1.0409 0.6756 0.146 Uiso 1 1 calc R U . . .
C38 C -0.0563(9) 0.8159(9) 0.3333(7) 0.097(2) Uani 1 1 d . U . . .
H38A H -0.1133 0.7799 0.2859 0.146 Uiso 1 1 calc R U . . .
H38B H -0.0544 0.7951 0.3864 0.146 Uiso 1 1 calc R U . . .
H38C H -0.0612 0.8785 0.3352 0.146 Uiso 1 1 calc R U . . .
C26 C 0.5153(8) 0.6175(7) 0.5499(7) 0.0759(9) Uani 1 1 d . U . . .
H26A H 0.5803 0.6236 0.5481 0.114 Uiso 1 1 calc R U . . .
H26B H 0.4942 0.5578 0.5620 0.114 Uiso 1 1 calc R U . . .
H26C H 0.4684 0.6265 0.4952 0.114 Uiso 1 1 calc R U . . .
C35 C 0.3655(9) 1.1325(7) 0.5244(9) 0.097(2) Uani 1 1 d . U . . .
H35A H 0.4203 1.1787 0.5640 0.146 Uiso 1 1 calc R U . . .
H35B H 0.3836 1.1090 0.4796 0.146 Uiso 1 1 calc R U . . .
H35C H 0.3079 1.1581 0.4993 0.146 Uiso 1 1 calc R U . . .
C8 C 0.1717(10) 0.4375(7) 0.8131(8) 0.093(2) Uani 1 1 d . U . . .
H8A H 0.1788 0.3790 0.8307 0.140 Uiso 1 1 calc R U . . .
H8B H 0.1049 0.4444 0.8019 0.140 Uiso 1 1 calc R U . . .
H8C H 0.1847 0.4422 0.7616 0.140 Uiso 1 1 calc R U . . .
C9 C 0.2410(10) 0.5014(7) 0.9683(8) 0.093(2) Uani 1 1 d . U . . .
H9A H 0.2467 0.4414 0.9819 0.140 Uiso 1 1 calc R U . . .
H9B H 0.2956 0.5453 1.0111 0.140 Uiso 1 1 calc R U . . .
H9C H 0.1788 0.5124 0.9678 0.140 Uiso 1 1 calc R U . . .
C44 C 0.2043(7) 0.3789(6) 0.4144(6) 0.0631(9) Uani 1 1 d . U . . .
H44A H 0.1981 0.3167 0.3933 0.095 Uiso 1 1 calc R U . . .
H44B H 0.1398 0.3940 0.3921 0.095 Uiso 1 1 calc R U . . .
H44C H 0.2492 0.4178 0.3959 0.095 Uiso 1 1 calc R U . . .
C40 C 0.2789(14) 0.9772(10) 0.8601(8) 0.153(4) Uani 1 1 d D U . . .
H40 H 0.2251 0.9383 0.8708 0.183 Uiso 1 1 calc R U . . .
C30 C 0.6508(8) 0.9364(7) 0.7483(7) 0.0854(10) Uani 1 1 d . U . . .
H30A H 0.6512 0.8969 0.7016 0.128 Uiso 1 1 calc R U . . .
H30B H 0.6786 0.9981 0.7453 0.128 Uiso 1 1 calc R U . . .
H30C H 0.6902 0.9194 0.8024 0.128 Uiso 1 1 calc R U . . .
C22 C 0.4800(8) 0.4572(7) 0.7437(8) 0.0858(10) Uani 1 1 d D U . . .
H22 H 0.5264 0.5007 0.7943 0.103 Uiso 1 1 calc R U . . .
C1 C -0.0644(13) 0.5704(12) 0.8312(13) 0.144(3) Uani 1 1 d . U . . .
H1 H -0.0808 0.5894 0.7739 0.173 Uiso 1 1 calc R U . . .
C4 C 0.1924(16) 0.7313(13) 1.0477(10) 0.161(4) Uani 1 1 d D U . . .
H4 H 0.1416 0.6777 1.0437 0.193 Uiso 1 1 calc R U . . .
C28 C 0.5489(9) 0.9287(8) 0.7415(8) 0.0870(11) Uani 1 1 d . U . . .
C39 C 0.0419(9) 0.8261(9) 0.2401(7) 0.097(2) Uani 1 1 d . U . . .
H39A H -0.0156 0.7896 0.1934 0.146 Uiso 1 1 calc R U . . .
H39B H 0.0432 0.8892 0.2353 0.146 Uiso 1 1 calc R U . . .
H39C H 0.1016 0.8119 0.2375 0.146 Uiso 1 1 calc R U . . .
C45 C 0.1726(7) 0.3324(6) 0.5441(7) 0.0655(10) Uani 1 1 d . U . . .
H45A H 0.1682 0.2694 0.5273 0.098 Uiso 1 1 calc R U . . .
H45B H 0.1972 0.3451 0.6059 0.098 Uiso 1 1 calc R U . . .
H45C H 0.1075 0.3459 0.5190 0.098 Uiso 1 1 calc R U . . .
C41 C 0.2314(14) 1.0554(9) 0.8445(9) 0.153(4) Uani 1 1 d D U . . .
H41A H 0.2430 1.0892 0.8989 0.229 Uiso 1 1 calc R U . . .
H41B H 0.2594 1.0938 0.8124 0.229 Uiso 1 1 calc R U . . .
H41C H 0.1607 1.0343 0.8122 0.229 Uiso 1 1 calc R U . . .
C6 C 0.2696(14) 0.7402(13) 1.1241(10) 0.161(4) Uani 1 1 d . U . . .
H6A H 0.2459 0.7434 1.1698 0.241 Uiso 1 1 calc R U . . .
H6B H 0.2999 0.6888 1.1262 0.241 Uiso 1 1 calc R U . . .
H6C H 0.3182 0.7948 1.1310 0.241 Uiso 1 1 calc R U . . .
C29 C 0.5198(8) 0.9747(8) 0.7965(8) 0.0875(11) Uani 1 1 d . U . . .
H29A H 0.5768 1.0170 0.8385 0.131 Uiso 1 1 calc R U . . .
H29B H 0.4710 1.0072 0.7644 0.131 Uiso 1 1 calc R U . . .
H29C H 0.4910 0.9325 0.8255 0.131 Uiso 1 1 calc R U . . .
C24 C 0.5331(9) 0.3976(7) 0.7092(8) 0.0889(11) Uani 1 1 d . U . . .
H24A H 0.5708 0.3672 0.7545 0.133 Uiso 1 1 calc R U . . .
H24B H 0.4846 0.3534 0.6624 0.133 Uiso 1 1 calc R U . . .
H24C H 0.5775 0.4346 0.6888 0.133 Uiso 1 1 calc R U . . .
C42 C 0.3598(13) 0.9692(10) 0.9412(8) 0.153(4) Uani 1 1 d D U . . .
H42A H 0.3604 1.0099 0.9875 0.230 Uiso 1 1 calc R U . . .
H42B H 0.3490 0.9079 0.9536 0.230 Uiso 1 1 calc R U . . .
H42C H 0.4228 0.9845 0.9355 0.230 Uiso 1 1 calc R U . . .
C5 C 0.1503(14) 0.8120(12) 1.0492(9) 0.161(4) Uani 1 1 d D U . . .
H5A H 0.0945 0.8087 0.9955 0.241 Uiso 1 1 calc R U . . .
H5B H 0.1283 0.8144 1.0960 0.241 Uiso 1 1 calc R U . . .
H5C H 0.2006 0.8657 1.0571 0.241 Uiso 1 1 calc R U . . .
C19 C 0.5100(12) 0.7181(13) 0.9610(12) 0.159(3) Uani 1 1 d D U . . .
H19 H 0.5300 0.7778 0.9455 0.191 Uiso 1 1 calc R U . . .
C23 C 0.4111(8) 0.3886(7) 0.7650(8) 0.0888(11) Uani 1 1 d D U . . .
H23A H 0.4489 0.3598 0.8116 0.133 Uiso 1 1 calc R U . . .
H23B H 0.3672 0.4177 0.7820 0.133 Uiso 1 1 calc R U . . .
H23C H 0.3722 0.3438 0.7152 0.133 Uiso 1 1 calc R U . . .
C3 C -0.0952(12) 0.4790(12) 0.8148(12) 0.144(3) Uani 1 1 d . U . . .
H3A H -0.1668 0.4628 0.7858 0.217 Uiso 1 1 calc R U . . .
H3B H -0.0657 0.4551 0.7786 0.217 Uiso 1 1 calc R U . . .
H3C H -0.0751 0.4541 0.8681 0.217 Uiso 1 1 calc R U . . .
C2 C -0.1196(12) 0.6201(11) 0.8708(11) 0.144(3) Uani 1 1 d . U . . .
H2A H -0.0919 0.6843 0.8798 0.216 Uiso 1 1 calc R U . . .
H2B H -0.1890 0.6079 0.8329 0.216 Uiso 1 1 calc R U . . .
H2C H -0.1132 0.6002 0.9253 0.216 Uiso 1 1 calc R U . . .
C20 C 0.4799(13) 0.7459(12) 1.0310(11) 0.160(3) Uani 1 1 d . U . . .
H20A H 0.5385 0.7734 1.0815 0.240 Uiso 1 1 calc R U . . .
H20B H 0.4382 0.7889 1.0131 0.240 Uiso 1 1 calc R U . . .
H20C H 0.4435 0.6935 1.0441 0.240 Uiso 1 1 calc R U . . .
C21 C 0.6070(12) 0.6909(12) 0.9913(11) 0.160(3) Uani 1 1 d D U . . .
H21A H 0.6503 0.7258 1.0464 0.240 Uiso 1 1 calc R U . . .
H21B H 0.5966 0.6274 0.9970 0.240 Uiso 1 1 calc R U . . .
H21C H 0.6372 0.7017 0.9504 0.240 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
Ti3 O22 1.771(5) . ?
Ti3 O12 1.981(5) . ?
Ti3 O6 1.987(5) . ?
Ti3 O8 1.998(5) . ?
Ti3 O11 2.134(5) . ?
Ti3 N1 2.262(7) . ?
Ti3 N2 2.263(7) . ?
Ti3 Ti2 3.0898(19) . ?
Ti3 Ti4 3.0931(19) . ?
Ti5 O14 1.775(5) . ?
Ti5 O15 1.802(6) . ?
Ti5 O5 1.948(5) . ?
Ti5 O12 2.001(5) . ?
Ti5 O13 2.051(5) . ?
Ti5 O10 2.230(5) . ?
Ti5 Ti4 3.1111(19) . ?
Ti4 O16 1.766(6) . ?
Ti4 O12 1.858(5) . ?
Ti4 O11 1.875(5) . ?
Ti4 O13 2.016(6) . ?
Ti4 O17 2.064(5) . ?
Ti4 O9 2.186(5) . ?
Ti4 Ti6 3.2916(19) . ?
Ti6 O20 1.773(6) . ?
Ti6 O21 1.798(6) . ?
Ti6 O18 1.807(6) . ?
Ti6 O17 1.980(5) . ?
Ti6 O9 2.214(5) . ?
Ti6 Ti2 3.323(2) . ?
Ti2 O19 1.763(7) . ?
Ti2 O21 1.847(5) . ?
Ti2 O6 1.884(5) . ?
Ti2 O11 1.920(5) . ?
Ti2 O3 2.003(6) . ?
Ti2 Ti1 3.119(2) . ?
Ti1 O1 1.788(6) . ?
Ti1 O2 1.804(6) . ?
Ti1 O4 1.965(6) . ?
Ti1 O6 1.981(5) . ?
Ti1 O3 2.008(6) . ?
Ti1 O7 2.297(5) . ?
O10 C16 1.243(9) . ?
O8 C14 1.280(9) . ?
O9 C16 1.274(10) . ?
O13 C31 1.438(10) . ?
O7 C14 1.234(10) . ?
O5 N1 1.344(8) . ?
O17 C25 1.469(11) . ?
O22 C40 1.336(13) . ?
O15 C37 1.404(12) . ?
O3 C7 1.415(11) . ?
O4 N2 1.352(8) . ?
O16 C28 1.365(13) . ?
O18 C43 1.419(10) . ?
O14 C34 1.425(12) . ?
N1 C11 1.288(10) . ?
N2 C10 1.246(10) . ?
O2 C4 1.343(15) . ?
O1 C1 1.411(17) . ?
C15 C18 1.340(11) 2_566 ?
C15 C17 1.421(12) . ?
C15 C14 1.515(13) . ?
O20 C22 1.438(12) . ?
C18 C15 1.340(11) 2_566 ?
C18 C17 1.396(12) . ?
C18 H18 0.9300 . ?
O19 C19 1.320(17) . ?
C17 C16 1.491(12) . ?
C11 C10 1.476(11) . ?
C11 C12 1.506(12) . ?
C10 C13 1.505(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 C33 1.488(12) . ?
C31 C32 1.498(13) . ?
C31 H31 0.9800 . ?
C37 C39 1.446(14) . ?
C37 C38 1.485(16) . ?
C37 H37 0.9800 . ?
C7 C9 1.471(14) . ?
C7 C8 1.479(16) . ?
C7 H7 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C43 C44 1.512(13) . ?
C43 C45 1.543(12) . ?
C43 H43 0.9800 . ?
C34 C35 1.517(15) . ?
C34 C36 1.551(16) . ?
C34 H34 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C25 C27 1.512(14) . ?
C25 C26 1.522(13) . ?
C25 H25 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C40 C41 1.469(9) . ?
C40 C42 1.470(9) . ?
C40 H40 0.9800 . ?
C30 C28 1.449(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 C23 1.476(8) . ?
C22 C24 1.514(15) . ?
C22 H22 0.9800 . ?
C1 C3 1.35(2) . ?
C1 C2 1.50(2) . ?
C1 H1 0.9800 . ?
C4 C6 1.34(2) . ?
C4 C5 1.469(9) . ?
C4 H4 0.9800 . ?
C28 C29 1.363(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C19 C20 1.471(19) . ?
C19 C21 1.475(9) . ?
C19 H19 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O22 Ti3 O12 98.2(2) . . ?
O22 Ti3 O6 94.5(2) . . ?
O12 Ti3 O6 142.8(2) . . ?
O22 Ti3 O8 165.3(2) . . ?
O12 Ti3 O8 91.8(2) . . ?
O6 Ti3 O8 83.9(2) . . ?
O22 Ti3 O11 104.6(2) . . ?
O12 Ti3 O11 71.30(19) . . ?
O6 Ti3 O11 71.64(19) . . ?
O8 Ti3 O11 88.78(19) . . ?
O22 Ti3 N1 93.7(2) . . ?
O12 Ti3 N1 72.3(2) . . ?
O6 Ti3 N1 141.6(2) . . ?
O8 Ti3 N1 79.0(2) . . ?
O11 Ti3 N1 141.1(2) . . ?
O22 Ti3 N2 87.2(3) . . ?
O12 Ti3 N2 140.3(2) . . ?
O6 Ti3 N2 75.0(2) . . ?
O8 Ti3 N2 78.2(2) . . ?
O11 Ti3 N2 145.2(2) . . ?
N1 Ti3 N2 68.1(2) . . ?
O22 Ti3 Ti2 110.9(2) . . ?
O12 Ti3 Ti2 107.19(14) . . ?
O6 Ti3 Ti2 35.91(14) . . ?
O8 Ti3 Ti2 76.00(15) . . ?
O11 Ti3 Ti2 37.85(13) . . ?
N1 Ti3 Ti2 154.94(16) . . ?
N2 Ti3 Ti2 107.38(16) . . ?
O22 Ti3 Ti4 107.2(2) . . ?
O12 Ti3 Ti4 35.00(13) . . ?
O6 Ti3 Ti4 107.75(15) . . ?
O8 Ti3 Ti4 87.13(14) . . ?
O11 Ti3 Ti4 36.55(13) . . ?
N1 Ti3 Ti4 105.40(17) . . ?
N2 Ti3 Ti4 164.80(17) . . ?
Ti2 Ti3 Ti4 72.40(5) . . ?
O14 Ti5 O15 96.9(3) . . ?
O14 Ti5 O5 97.4(2) . . ?
O15 Ti5 O5 97.2(2) . . ?
O14 Ti5 O12 98.9(2) . . ?
O15 Ti5 O12 164.1(2) . . ?
O5 Ti5 O12 80.0(2) . . ?
O14 Ti5 O13 95.0(2) . . ?
O15 Ti5 O13 105.4(2) . . ?
O5 Ti5 O13 152.7(2) . . ?
O12 Ti5 O13 74.0(2) . . ?
O14 Ti5 O10 175.7(2) . . ?
O15 Ti5 O10 81.7(2) . . ?
O5 Ti5 O10 86.85(19) . . ?
O12 Ti5 O10 82.47(19) . . ?
O13 Ti5 O10 81.44(18) . . ?
O14 Ti5 Ti4 103.0(2) . . ?
O15 Ti5 Ti4 140.45(17) . . ?
O5 Ti5 Ti4 113.39(16) . . ?
O12 Ti5 Ti4 34.75(13) . . ?
O13 Ti5 Ti4 39.69(16) . . ?
O10 Ti5 Ti4 75.85(14) . . ?
O16 Ti4 O12 107.5(2) . . ?
O16 Ti4 O11 101.6(3) . . ?
O12 Ti4 O11 80.1(2) . . ?
O16 Ti4 O13 97.0(2) . . ?
O12 Ti4 O13 77.9(2) . . ?
O11 Ti4 O13 154.6(2) . . ?
O16 Ti4 O17 94.7(3) . . ?
O12 Ti4 O17 157.8(2) . . ?
O11 Ti4 O17 95.4(2) . . ?
O13 Ti4 O17 100.1(2) . . ?
O16 Ti4 O9 162.8(2) . . ?
O12 Ti4 O9 89.3(2) . . ?
O11 Ti4 O9 84.7(2) . . ?
O13 Ti4 O9 82.55(19) . . ?
O17 Ti4 O9 68.5(2) . . ?
O16 Ti4 Ti3 113.1(2) . . ?
O12 Ti4 Ti3 37.69(14) . . ?
O11 Ti4 Ti3 42.66(16) . . ?
O13 Ti4 Ti3 113.58(16) . . ?
O17 Ti4 Ti3 131.88(16) . . ?
O9 Ti4 Ti3 82.44(13) . . ?
O16 Ti4 Ti5 110.4(2) . . ?
O12 Ti4 Ti5 37.85(15) . . ?
O11 Ti4 Ti5 115.57(17) . . ?
O13 Ti4 Ti5 40.51(15) . . ?
O17 Ti4 Ti5 133.69(18) . . ?
O9 Ti4 Ti5 80.50(14) . . ?
Ti3 Ti4 Ti5 73.25(5) . . ?
O16 Ti4 Ti6 124.3(2) . . ?
O12 Ti4 Ti6 124.83(15) . . ?
O11 Ti4 Ti6 72.90(15) . . ?
O13 Ti4 Ti6 110.15(15) . . ?
O17 Ti4 Ti6 34.68(16) . . ?
O9 Ti4 Ti6 41.89(13) . . ?
Ti3 Ti4 Ti6 99.32(5) . . ?
Ti5 Ti4 Ti6 122.03(6) . . ?
O20 Ti6 O21 99.2(3) . . ?
O20 Ti6 O18 97.4(3) . . ?
O21 Ti6 O18 116.9(3) . . ?
O20 Ti6 O17 98.8(3) . . ?
O21 Ti6 O17 115.6(2) . . ?
O18 Ti6 O17 121.2(3) . . ?
O20 Ti6 O9 167.6(3) . . ?
O21 Ti6 O9 89.7(2) . . ?
O18 Ti6 O9 86.1(2) . . ?
O17 Ti6 O9 69.4(2) . . ?
O20 Ti6 Ti4 129.6(2) . . ?
O21 Ti6 Ti4 88.97(17) . . ?
O18 Ti6 Ti4 122.79(19) . . ?
O17 Ti6 Ti4 36.38(16) . . ?
O9 Ti6 Ti4 41.26(13) . . ?
O20 Ti6 Ti2 104.2(2) . . ?
O21 Ti6 Ti2 24.61(17) . . ?
O18 Ti6 Ti2 137.8(2) . . ?
O17 Ti6 Ti2 91.01(18) . . ?
O9 Ti6 Ti2 80.49(13) . . ?
Ti4 Ti6 Ti2 67.02(4) . . ?
O19 Ti2 O21 110.1(3) . . ?
O19 Ti2 O6 119.6(3) . . ?
O21 Ti2 O6 130.2(2) . . ?
O19 Ti2 O11 104.3(3) . . ?
O21 Ti2 O11 92.8(2) . . ?
O6 Ti2 O11 78.8(2) . . ?
O19 Ti2 O3 99.4(3) . . ?
O21 Ti2 O3 93.4(2) . . ?
O6 Ti2 O3 76.1(2) . . ?
O11 Ti2 O3 151.7(2) . . ?
O19 Ti2 Ti3 129.6(2) . . ?
O21 Ti2 Ti3 108.64(18) . . ?
O6 Ti2 Ti3 38.21(15) . . ?
O11 Ti2 Ti3 42.98(16) . . ?
O3 Ti2 Ti3 109.13(17) . . ?
O19 Ti2 Ti1 117.4(2) . . ?
O21 Ti2 Ti1 114.82(19) . . ?
O6 Ti2 Ti1 37.25(15) . . ?
O11 Ti2 Ti1 114.27(16) . . ?
O3 Ti2 Ti1 39.02(15) . . ?
Ti3 Ti2 Ti1 71.39(5) . . ?
O19 Ti2 Ti6 103.8(2) . . ?
O21 Ti2 Ti6 23.92(17) . . ?
O6 Ti2 Ti6 132.21(16) . . ?
O11 Ti2 Ti6 71.70(15) . . ?
O3 Ti2 Ti6 117.37(16) . . ?
Ti3 Ti2 Ti6 98.72(5) . . ?
Ti1 Ti2 Ti6 133.56(6) . . ?
O1 Ti1 O2 97.6(3) . . ?
O1 Ti1 O4 95.7(3) . . ?
O2 Ti1 O4 98.0(3) . . ?
O1 Ti1 O6 164.7(3) . . ?
O2 Ti1 O6 97.6(3) . . ?
O4 Ti1 O6 81.2(2) . . ?
O1 Ti1 O3 105.2(3) . . ?
O2 Ti1 O3 96.6(3) . . ?
O4 Ti1 O3 152.6(2) . . ?
O6 Ti1 O3 73.9(2) . . ?
O1 Ti1 O7 81.4(3) . . ?
O2 Ti1 O7 176.6(3) . . ?
O4 Ti1 O7 85.4(2) . . ?
O6 Ti1 O7 83.42(19) . . ?
O3 Ti1 O7 80.5(2) . . ?
O1 Ti1 Ti2 140.7(2) . . ?
O2 Ti1 Ti2 101.5(2) . . ?
O4 Ti1 Ti2 114.98(17) . . ?
O6 Ti1 Ti2 35.16(14) . . ?
O3 Ti1 Ti2 38.90(15) . . ?
O7 Ti1 Ti2 77.50(15) . . ?
C16 O10 Ti5 131.4(6) . . ?
C14 O8 Ti3 140.6(6) . . ?
C16 O9 Ti4 125.4(5) . . ?
C16 O9 Ti6 136.9(5) . . ?
Ti4 O9 Ti6 96.9(2) . . ?
Ti4 O11 Ti2 148.3(3) . . ?
Ti4 O11 Ti3 100.8(2) . . ?
Ti2 O11 Ti3 99.2(2) . . ?
Ti2 O6 Ti1 107.6(2) . . ?
Ti2 O6 Ti3 105.9(2) . . ?
Ti1 O6 Ti3 131.9(3) . . ?
Ti4 O12 Ti3 107.3(2) . . ?
Ti4 O12 Ti5 107.4(2) . . ?
Ti3 O12 Ti5 136.8(3) . . ?
C31 O13 Ti4 129.0(5) . . ?
C31 O13 Ti5 130.8(5) . . ?
Ti4 O13 Ti5 99.8(2) . . ?
C14 O7 Ti1 129.3(6) . . ?
N1 O5 Ti5 123.4(4) . . ?
C25 O17 Ti6 128.5(5) . . ?
C25 O17 Ti4 121.9(5) . . ?
Ti6 O17 Ti4 108.9(3) . . ?
C40 O22 Ti3 148.4(10) . . ?
C37 O15 Ti5 145.4(6) . . ?
Ti6 O21 Ti2 131.5(3) . . ?
C7 O3 Ti2 125.2(6) . . ?
C7 O3 Ti1 132.7(7) . . ?
Ti2 O3 Ti1 102.1(2) . . ?
N2 O4 Ti1 120.1(4) . . ?
C28 O16 Ti4 154.1(7) . . ?
C43 O18 Ti6 133.2(6) . . ?
C34 O14 Ti5 143.9(7) . . ?
C11 N1 O5 116.0(7) . . ?
C11 N1 Ti3 119.9(6) . . ?
O5 N1 Ti3 124.1(4) . . ?
C10 N2 O4 116.8(7) . . ?
C10 N2 Ti3 121.8(6) . . ?
O4 N2 Ti3 121.3(5) . . ?
C4 O2 Ti1 138.4(10) . . ?
C1 O1 Ti1 141.8(9) . . ?
C18 C15 C17 121.2(9) 2_566 . ?
C18 C15 C14 121.8(8) 2_566 . ?
C17 C15 C14 117.0(8) . . ?
C22 O20 Ti6 149.4(7) . . ?
C15 C18 C17 120.8(9) 2_566 . ?
C15 C18 H18 119.6 2_566 . ?
C17 C18 H18 119.6 . . ?
C19 O19 Ti2 150.9(9) . . ?
C18 C17 C15 117.9(8) . . ?
C18 C17 C16 120.8(8) . . ?
C15 C17 C16 121.3(9) . . ?
O10 C16 O9 122.8(8) . . ?
O10 C16 C17 116.3(8) . . ?
O9 C16 C17 120.8(8) . . ?
O7 C14 O8 125.7(8) . . ?
O7 C14 C15 120.7(8) . . ?
O8 C14 C15 113.5(8) . . ?
N1 C11 C10 115.0(8) . . ?
N1 C11 C12 122.3(8) . . ?
C10 C11 C12 122.6(7) . . ?
N2 C10 C11 114.3(7) . . ?
N2 C10 C13 124.1(8) . . ?
C11 C10 C13 121.4(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O13 C31 C33 110.1(7) . . ?
O13 C31 C32 110.1(7) . . ?
C33 C31 C32 112.2(9) . . ?
O13 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
O15 C37 C39 110.4(10) . . ?
O15 C37 C38 109.6(9) . . ?
C39 C37 C38 117.1(11) . . ?
O15 C37 H37 106.4 . . ?
C39 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
O3 C7 C9 112.0(9) . . ?
O3 C7 C8 111.1(10) . . ?
C9 C7 C8 114.5(11) . . ?
O3 C7 H7 106.2 . . ?
C9 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O18 C43 C44 105.3(7) . . ?
O18 C43 C45 109.4(7) . . ?
C44 C43 C45 110.9(8) . . ?
O18 C43 H43 110.4 . . ?
C44 C43 H43 110.4 . . ?
C45 C43 H43 110.4 . . ?
O14 C34 C35 110.9(10) . . ?
O14 C34 C36 107.2(10) . . ?
C35 C34 C36 111.6(10) . . ?
O14 C34 H34 109.0 . . ?
C35 C34 H34 109.0 . . ?
C36 C34 H34 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O17 C25 C27 110.4(8) . . ?
O17 C25 C26 108.1(8) . . ?
C27 C25 C26 114.8(9) . . ?
O17 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O22 C40 C41 115.0(10) . . ?
O22 C40 C42 117.1(11) . . ?
C41 C40 C42 124.9(13) . . ?
O22 C40 H40 95.8 . . ?
C41 C40 H40 95.8 . . ?
C42 C40 H40 95.8 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O20 C22 C23 110.3(9) . . ?
O20 C22 C24 107.6(9) . . ?
C23 C22 C24 101.3(9) . . ?
O20 C22 H22 112.3 . . ?
C23 C22 H22 112.3 . . ?
C24 C22 H22 112.3 . . ?
C3 C1 O1 115.9(16) . . ?
C3 C1 C2 116.3(15) . . ?
O1 C1 C2 110.5(14) . . ?
C3 C1 H1 104.1 . . ?
O1 C1 H1 104.1 . . ?
C2 C1 H1 104.1 . . ?
C6 C4 O2 119.0(17) . . ?
C6 C4 C5 106.4(17) . . ?
O2 C4 C5 106.4(13) . . ?
C6 C4 H4 108.2 . . ?
O2 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C29 C28 O16 115.6(10) . . ?
C29 C28 C30 125.8(11) . . ?
O16 C28 C30 118.4(10) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O19 C19 C20 117.7(15) . . ?
O19 C19 C21 120.0(15) . . ?
C20 C19 C21 113.9(16) . . ?
O19 C19 H19 99.7 . . ?
C20 C19 H19 99.7 . . ?
C21 C19 H19 99.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.488
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3



