#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117984
loop_
_publ_author_name
'Robert C. Snoeberger'
'Karin J. Young'
'Jiji Tang'
'Laura J. Allen'
'Robert H. Crabtree'
'Gary W. Brudvig'
'Philip Coppens'
'Victor, S. Batista'
'Jason B. Benedict'
_publ_section_title
;
 Interfacial Electron Transfer into Functionalized Crystalline
 Polyoxotitanate Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8911
_journal_page_last               8917
_journal_paper_doi               10.1021/ja301238t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C92 H152 N4 O56 Ti17, 7(C6 H6)''
_chemical_formula_sum            'C134 H194 N4 O56 Ti17'
_chemical_formula_weight         3571.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.622(3)
_cell_length_b                   14.0053(8)
_cell_length_c                   30.3354(19)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      1.0
_cell_volume                     16285.7(19)
_computing_cell_refinement       'SMART (Bruker, 1997-2003)'
_computing_data_collection       'SMART (Bruker, 1997-2003)'
_computing_data_reduction        'SMART (Bruker, 1997-2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART Apex II CCD Detector
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            143353
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prism
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         17969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+43.2902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                13239
_reflns_number_total             17969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301238t_si_001.cif
_cod_data_source_block           jbb_011103_0m
_cod_original_cell_volume        16285.6(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4117984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.5000 0.73567(4) 0.7500 0.01414(12) Uani 1 2 d S . .
Ti2 Ti 0.589939(11) 0.71633(3) 0.787561(15) 0.01782(10) Uani 1 1 d . . .
Ti3 Ti 0.589610(11) 0.73501(3) 0.689675(15) 0.01797(10) Uani 1 1 d . . .
Ti4 Ti 0.518768(12) 0.75474(3) 0.640184(15) 0.02047(10) Uani 1 1 d . A .
Ti5 Ti 0.441675(12) 0.73424(4) 0.628408(15) 0.02227(11) Uani 1 1 d . . .
Ti6 Ti 0.464475(12) 0.55503(3) 0.679862(17) 0.02342(11) Uani 1 1 d . . .
Ti7 Ti 0.554046(12) 0.55551(3) 0.717663(17) 0.02151(11) Uani 1 1 d . . .
Ti8 Ti 0.467206(12) 0.91480(3) 0.677013(14) 0.01794(10) Uani 1 1 d . . .
Ti9 Ti 0.551778(12) 0.91570(3) 0.712597(14) 0.01653(10) Uani 1 1 d . . .
O1 O 0.53737(4) 0.65758(12) 0.76491(6) 0.0178(4) Uani 1 1 d . . .
O2 O 0.50762(4) 0.81363(12) 0.70390(5) 0.0164(3) Uani 1 1 d . . .
O3 O 0.57982(4) 0.63870(13) 0.83780(6) 0.0227(4) Uani 1 1 d . . .
O4 O 0.59747(4) 0.63860(12) 0.73609(6) 0.0200(4) Uani 1 1 d . . .
O5 O 0.54897(4) 0.65972(13) 0.67416(6) 0.0210(4) Uani 1 1 d . . .
O6 O 0.48223(4) 0.66112(13) 0.64693(6) 0.0223(4) Uani 1 1 d . . .
O7 O 0.43357(4) 0.81086(13) 0.67823(5) 0.0192(4) Uani 1 1 d . . .
O8 O 0.50792(5) 0.52238(13) 0.70296(7) 0.0245(4) Uani 1 1 d . . .
O9 O 0.47664(5) 0.83117(13) 0.62358(6) 0.0220(4) Uani 1 1 d . . .
O10 O 0.56035(4) 0.83200(13) 0.65864(6) 0.0197(4) Uani 1 1 d . . .
O11 O 0.58084(4) 0.81027(12) 0.73921(5) 0.0166(3) Uani 1 1 d . . .
O12 O 0.46148(4) 0.94770(12) 0.73456(6) 0.0179(4) Uani 1 1 d . . .
O13 O 0.64027(5) 0.77328(13) 0.69620(6) 0.0225(4) Uani 1 1 d . . .
O14 O 0.60438(5) 0.68160(14) 0.63188(6) 0.0245(4) Uani 1 1 d . . .
O15 O 0.43973(5) 0.66319(14) 0.56979(6) 0.0267(4) Uani 1 1 d . . .
O16 O 0.39978(5) 0.79746(15) 0.59398(6) 0.0293(5) Uani 1 1 d . . .
O17 O 0.63416(4) 0.74114(13) 0.80685(6) 0.0224(4) Uani 1 1 d . . .
O18 O 0.52680(5) 0.73497(15) 0.58463(6) 0.0296(4) Uani 1 1 d . . .
O19 O 0.56141(5) 0.48643(13) 0.77594(7) 0.0282(4) Uani 1 1 d . . .
O20 O 0.57522(5) 0.47249(13) 0.68579(7) 0.0292(4) Uani 1 1 d . . .
O21 O 0.45802(5) 0.47182(15) 0.63452(8) 0.0368(5) Uani 1 1 d . . .
O22 O 0.43978(5) 0.99913(14) 0.64630(6) 0.0262(4) Uani 1 1 d . . .
O23 O 0.51275(5) 0.98288(12) 0.67351(6) 0.0203(4) Uani 1 1 d . . .
O24 O 0.58671(5) 0.99998(12) 0.71078(6) 0.0222(4) Uani 1 1 d . . .
O25 O 0.80560(9) 0.5396(2) 0.57182(15) 0.1028(14) Uani 1 1 d . . .
O26 O 0.79587(9) 0.6571(3) 0.52806(12) 0.0897(12) Uani 1 1 d . . .
O27 O 0.27936(5) 0.64098(16) 0.35466(7) 0.0369(5) Uani 1 1 d . . .
O28 O 0.29654(8) 0.78067(19) 0.33730(8) 0.0642(8) Uani 1 1 d . . .
N1 N 0.78820(8) 0.6067(2) 0.55760(13) 0.0565(9) Uani 1 1 d . . .
N2 N 0.29805(7) 0.71106(19) 0.36172(8) 0.0336(6) Uani 1 1 d . . .
C1 C 0.63043(8) 0.6204(2) 0.57174(10) 0.0326(7) Uani 1 1 d . . .
H1A H 0.6067 0.5956 0.5639 0.049 Uiso 1 1 calc R . .
H1B H 0.6472 0.5676 0.5730 0.049 Uiso 1 1 calc R . .
H1C H 0.6357 0.6666 0.5492 0.049 Uiso 1 1 calc R . .
C2 C 0.63300(7) 0.66862(19) 0.61626(9) 0.0234(6) Uani 1 1 d . . .
C3 C 0.66550(7) 0.69756(19) 0.63813(9) 0.0227(5) Uani 1 1 d . . .
C4 C 0.66702(7) 0.75187(19) 0.67700(9) 0.0227(5) Uani 1 1 d . . .
C5 C 0.70156(7) 0.7893(2) 0.69845(10) 0.0340(7) Uani 1 1 d . . .
H5A H 0.7132 0.7402 0.7179 0.051 Uiso 1 1 calc R . .
H5B H 0.6977 0.8463 0.7160 0.051 Uiso 1 1 calc R . .
H5C H 0.7162 0.8059 0.6754 0.051 Uiso 1 1 calc R . .
C6 C 0.69800(7) 0.67429(19) 0.61807(9) 0.0247(6) Uani 1 1 d . . .
C7 C 0.70842(8) 0.7304(2) 0.58442(10) 0.0326(7) Uani 1 1 d . . .
H7 H 0.6950 0.7850 0.5747 0.039 Uiso 1 1 calc R . .
C8 C 0.73786(9) 0.7087(2) 0.56470(11) 0.0382(7) Uani 1 1 d . . .
H8 H 0.7449 0.7479 0.5418 0.046 Uiso 1 1 calc R . .
C9 C 0.75654(8) 0.6299(2) 0.57876(12) 0.0383(8) Uani 1 1 d . . .
C10 C 0.74743(9) 0.5717(2) 0.61191(14) 0.0492(10) Uani 1 1 d . . .
H10 H 0.7610 0.5170 0.6212 0.059 Uiso 1 1 calc R . .
C11 C 0.71784(8) 0.5949(2) 0.63160(13) 0.0403(8) Uani 1 1 d . . .
H11 H 0.7112 0.5556 0.6547 0.048 Uiso 1 1 calc R . .
C12 C 0.35127(8) 0.8523(2) 0.54644(10) 0.0366(8) Uani 1 1 d . . .
H12A H 0.3556 0.9011 0.5246 0.055 Uiso 1 1 calc R . .
H12B H 0.3467 0.8834 0.5741 0.055 Uiso 1 1 calc R . .
H12C H 0.3310 0.8139 0.5348 0.055 Uiso 1 1 calc R . .
C13 C 0.38261(7) 0.7891(2) 0.55533(9) 0.0254(6) Uani 1 1 d . . .
C14 C 0.39135(7) 0.72434(19) 0.52317(8) 0.0215(5) Uani 1 1 d . . .
C15 C 0.42001(7) 0.6632(2) 0.53273(8) 0.0235(6) Uani 1 1 d . . .
C16 C 0.42951(8) 0.5911(2) 0.49938(9) 0.0325(7) Uani 1 1 d . . .
H16A H 0.4176 0.5306 0.5037 0.049 Uiso 1 1 calc R . .
H16B H 0.4548 0.5809 0.5035 0.049 Uiso 1 1 calc R . .
H16C H 0.4223 0.6149 0.4693 0.049 Uiso 1 1 calc R . .
C17 C 0.36864(7) 0.71840(19) 0.47958(8) 0.0227(6) Uani 1 1 d . . .
C18 C 0.36809(7) 0.79230(19) 0.44876(9) 0.0254(6) Uani 1 1 d . . .
H18 H 0.3835 0.8450 0.4546 0.030 Uiso 1 1 calc R . .
C19 C 0.34533(8) 0.7900(2) 0.40956(9) 0.0292(6) Uani 1 1 d . . .
H19 H 0.3448 0.8404 0.3886 0.035 Uiso 1 1 calc R . .
C20 C 0.32345(7) 0.7120(2) 0.40202(9) 0.0260(6) Uani 1 1 d . . .
C21 C 0.32386(7) 0.6364(2) 0.43104(9) 0.0263(6) Uani 1 1 d . . .
H21 H 0.3089 0.5831 0.4246 0.032 Uiso 1 1 calc R . .
C22 C 0.34670(7) 0.6402(2) 0.47008(9) 0.0247(6) Uani 1 1 d . . .
H22 H 0.3474 0.5888 0.4906 0.030 Uiso 1 1 calc R . .
C23 C 0.67006(8) 0.7531(3) 0.80522(12) 0.0408(8) Uani 1 1 d . . .
H23 H 0.6730 0.7942 0.7790 0.049 Uiso 1 1 calc R . .
C24 C 0.68653(10) 0.6573(3) 0.79819(16) 0.0607(11) Uani 1 1 d . . .
H24A H 0.6847 0.6163 0.8240 0.091 Uiso 1 1 calc R . .
H24B H 0.7112 0.6663 0.7945 0.091 Uiso 1 1 calc R . .
H24C H 0.6744 0.6271 0.7715 0.091 Uiso 1 1 calc R . .
C25 C 0.68600(9) 0.8048(3) 0.84622(13) 0.0600(11) Uani 1 1 d . . .
H25A H 0.6740 0.8658 0.8487 0.090 Uiso 1 1 calc R . .
H25B H 0.7108 0.8166 0.8442 0.090 Uiso 1 1 calc R . .
H25C H 0.6837 0.7656 0.8725 0.090 Uiso 1 1 calc R . .
C26A C 0.5202(4) 0.7566(16) 0.5385(5) 0.065(4) Uani 0.540(9) 1 d P A 1
H26 H 0.4959 0.7313 0.5312 0.078 Uiso 0.540(9) 1 calc PR A 1
C26B C 0.5353(4) 0.7596(17) 0.5432(7) 0.060(5) Uani 0.460(9) 1 d P A 2
H26A H 0.5358 0.6971 0.5273 0.073 Uiso 0.460(9) 1 calc PR A 2
C27A C 0.5400(3) 0.6903(9) 0.5140(3) 0.099(4) Uani 0.540(9) 1 d P A 1
H27A H 0.5300 0.6893 0.4827 0.149 Uiso 0.540(9) 1 calc PR A 1
H27B H 0.5389 0.6261 0.5266 0.149 Uiso 0.540(9) 1 calc PR A 1
H27C H 0.5644 0.7112 0.5162 0.149 Uiso 0.540(9) 1 calc PR A 1
C27B C 0.4981(2) 0.8129(9) 0.5189(3) 0.048(3) Uani 0.460(9) 1 d P A 2
H27D H 0.4782 0.7702 0.5208 0.072 Uiso 0.460(9) 1 calc PR A 2
H27E H 0.5003 0.8262 0.4877 0.072 Uiso 0.460(9) 1 calc PR A 2
H27F H 0.4943 0.8728 0.5343 0.072 Uiso 0.460(9) 1 calc PR A 2
C28A C 0.5151(4) 0.8547(10) 0.5287(4) 0.094(4) Uani 0.540(9) 1 d P A 1
H28A H 0.5377 0.8854 0.5273 0.140 Uiso 0.540(9) 1 calc PR A 1
H28B H 0.5034 0.8851 0.5520 0.140 Uiso 0.540(9) 1 calc PR A 1
H28C H 0.5006 0.8617 0.5000 0.140 Uiso 0.540(9) 1 calc PR A 1
C28B C 0.5623(2) 0.8030(9) 0.5335(3) 0.074(4) Uani 0.460(9) 1 d P A 2
H28D H 0.5636 0.7975 0.5016 0.111 Uiso 0.460(9) 1 calc PR A 2
H28E H 0.5832 0.7742 0.5500 0.111 Uiso 0.460(9) 1 calc PR A 2
H28F H 0.5610 0.8705 0.5416 0.111 Uiso 0.460(9) 1 calc PR A 2
C29 C 0.59731(7) 0.4497(2) 0.65351(9) 0.0266(6) Uani 1 1 d . . .
H29 H 0.5935 0.4977 0.6290 0.032 Uiso 1 1 calc R . .
C30 C 0.58749(8) 0.3519(2) 0.63441(10) 0.0334(7) Uani 1 1 d . . .
H30A H 0.5920 0.3035 0.6578 0.050 Uiso 1 1 calc R . .
H30B H 0.6014 0.3377 0.6103 0.050 Uiso 1 1 calc R . .
H30C H 0.5627 0.3512 0.6228 0.050 Uiso 1 1 calc R . .
C31 C 0.63502(7) 0.4549(2) 0.67393(11) 0.0351(7) Uani 1 1 d . . .
H31A H 0.6399 0.4028 0.6953 0.053 Uiso 1 1 calc R . .
H31B H 0.6393 0.5163 0.6891 0.053 Uiso 1 1 calc R . .
H31C H 0.6503 0.4491 0.6505 0.053 Uiso 1 1 calc R . .
C32 C 0.57848(9) 0.3940(2) 0.78383(19) 0.0724(16) Uani 1 1 d . . .
H32 H 0.5853 0.3922 0.7531 0.087 Uiso 1 1 calc R . .
C33 C 0.55484(14) 0.3167(2) 0.77464(16) 0.0753(15) Uani 1 1 d . . .
H33A H 0.5386 0.3150 0.7970 0.113 Uiso 1 1 calc R . .
H33B H 0.5679 0.2566 0.7754 0.113 Uiso 1 1 calc R . .
H33C H 0.5417 0.3253 0.7451 0.113 Uiso 1 1 calc R . .
C34 C 0.61205(14) 0.3980(4) 0.8022(2) 0.131(3) Uani 1 1 d . . .
H34A H 0.6131 0.4182 0.8332 0.197 Uiso 1 1 calc R . .
H34B H 0.6247 0.4439 0.7858 0.197 Uiso 1 1 calc R . .
H34C H 0.6227 0.3347 0.8008 0.197 Uiso 1 1 calc R . .
C35A C 0.4743(3) 0.4351(8) 0.5964(4) 0.025(3) Uani 0.343(12) 1 d P B 2
H35 H 0.4569 0.4260 0.5695 0.030 Uiso 0.343(12) 1 calc PR B 2
C35B C 0.48334(16) 0.4098(4) 0.6170(3) 0.0340(16) Uani 0.657(12) 1 d P B 1
H35A H 0.5000 0.3831 0.6418 0.041 Uiso 0.657(12) 1 calc PR B 1
C36 C 0.50339(8) 0.4811(3) 0.58668(11) 0.0443(9) Uani 1 1 d . . .
H36A H 0.5284 0.4664 0.5907 0.066 Uiso 0.657(12) 1 calc PR B 1
H36B H 0.4998 0.5473 0.5956 0.066 Uiso 0.657(12) 1 calc PR B 1
H36C H 0.4941 0.4726 0.5554 0.066 Uiso 0.657(12) 1 calc PR B 1
H36D H 0.5281 0.4699 0.5914 0.066 Uiso 0.343(12) 1 d PR B 2
H36E H 0.4987 0.5461 0.5940 0.066 Uiso 0.343(12) 1 d PR B 2
H36F H 0.4948 0.4693 0.5561 0.066 Uiso 0.343(12) 1 d PR B 2
C37A C 0.4642(2) 0.3308(6) 0.5910(4) 0.108(5) Uani 0.657(12) 1 d P B 1
H37A H 0.4509 0.2937 0.6106 0.163 Uiso 0.657(12) 1 calc PR B 1
H37B H 0.4809 0.2890 0.5787 0.163 Uiso 0.657(12) 1 calc PR B 1
H37C H 0.4481 0.3581 0.5667 0.163 Uiso 0.657(12) 1 calc PR B 1
C37B C 0.4869(3) 0.3409(7) 0.6170(3) 0.032(3) Uani 0.343(12) 1 d P B 2
H37D H 0.5040 0.3530 0.6430 0.048 Uiso 0.343(12) 1 calc PR B 2
H37E H 0.4978 0.3033 0.5951 0.048 Uiso 0.343(12) 1 calc PR B 2
H37F H 0.4671 0.3055 0.6261 0.048 Uiso 0.343(12) 1 calc PR B 2
C38 C 0.41226(8) 1.0274(2) 0.61375(10) 0.0352(7) Uani 1 1 d . . .
H38 H 0.3928 0.9801 0.6137 0.042 Uiso 1 1 calc R . .
C39 C 0.42510(11) 1.0254(3) 0.56880(11) 0.0614(12) Uani 1 1 d . . .
H39A H 0.4055 1.0368 0.5457 0.092 Uiso 1 1 calc R . .
H39B H 0.4354 0.9629 0.5641 0.092 Uiso 1 1 calc R . .
H39C H 0.4427 1.0753 0.5674 0.092 Uiso 1 1 calc R . .
C40 C 0.39889(10) 1.1244(3) 0.62605(14) 0.0567(11) Uani 1 1 d . . .
H40A H 0.4179 1.1710 0.6277 0.085 Uiso 1 1 calc R . .
H40B H 0.3901 1.1203 0.6549 0.085 Uiso 1 1 calc R . .
H40C H 0.3800 1.1447 0.6034 0.085 Uiso 1 1 calc R . .
C41 C 0.51447(8) 1.0763(2) 0.65272(10) 0.0294(6) Uani 1 1 d . . .
H41 H 0.4915 1.0880 0.6345 0.035 Uiso 1 1 calc R . .
C42 C 0.54214(9) 1.0775(2) 0.62160(11) 0.0404(8) Uani 1 1 d . . .
H42A H 0.5651 1.0670 0.6386 0.061 Uiso 1 1 calc R . .
H42B H 0.5419 1.1395 0.6066 0.061 Uiso 1 1 calc R . .
H42C H 0.5374 1.0268 0.5994 0.061 Uiso 1 1 calc R . .
C43 C 0.51920(9) 1.1518(2) 0.68841(12) 0.0426(8) Uani 1 1 d . . .
H43A H 0.5002 1.1473 0.7070 0.064 Uiso 1 1 calc R . .
H43B H 0.5189 1.2151 0.6746 0.064 Uiso 1 1 calc R . .
H43C H 0.5416 1.1421 0.7069 0.064 Uiso 1 1 calc R . .
C44 C 0.60629(7) 1.05654(19) 0.74435(10) 0.0267(6) Uani 1 1 d . . .
H44 H 0.5900 1.0811 0.7649 0.032 Uiso 1 1 calc R . .
C45 C 0.63343(8) 0.9948(2) 0.77083(11) 0.0368(7) Uani 1 1 d . . .
H45A H 0.6218 0.9458 0.7868 0.055 Uiso 1 1 calc R . .
H45B H 0.6481 1.0345 0.7922 0.055 Uiso 1 1 calc R . .
H45C H 0.6480 0.9639 0.7507 0.055 Uiso 1 1 calc R . .
C46 C 0.62207(9) 1.1409(2) 0.72302(13) 0.0448(9) Uani 1 1 d . . .
H46A H 0.6389 1.1181 0.7038 0.067 Uiso 1 1 calc R . .
H46B H 0.6339 1.1823 0.7462 0.067 Uiso 1 1 calc R . .
H46C H 0.6036 1.1769 0.7053 0.067 Uiso 1 1 calc R . .
C47 C 0.63833(12) 0.5974(4) 0.44652(13) 0.0652(12) Uani 1 1 d . . .
H47 H 0.6226 0.6464 0.4526 0.078 Uiso 1 1 calc R . .
C48 C 0.62684(10) 0.5211(3) 0.41943(12) 0.0538(10) Uani 1 1 d . . .
H48 H 0.6031 0.5182 0.4069 0.065 Uiso 1 1 calc R . .
C49 C 0.64908(10) 0.4506(3) 0.41057(12) 0.0541(10) Uani 1 1 d . . .
H49 H 0.6410 0.3989 0.3918 0.065 Uiso 1 1 calc R . .
C50 C 0.68322(11) 0.4545(4) 0.42878(12) 0.0618(12) Uani 1 1 d . . .
H50 H 0.6988 0.4053 0.4226 0.074 Uiso 1 1 calc R . .
C51 C 0.69516(10) 0.5292(4) 0.45606(12) 0.0614(12) Uani 1 1 d . . .
H51 H 0.7189 0.5300 0.4689 0.074 Uiso 1 1 calc R . .
C52 C 0.67362(12) 0.6017(4) 0.46493(12) 0.0647(13) Uani 1 1 d . . .
H52 H 0.6822 0.6539 0.4831 0.078 Uiso 1 1 calc R . .
C65 C 0.75643(12) 1.3036(6) 0.53823(17) 0.097(2) Uani 1 1 d . . .
H65 H 0.7607 1.3403 0.5647 0.116 Uiso 1 1 calc R . .
C54 C 0.71642(13) 0.4129(4) 0.79100(17) 0.0882(18) Uani 1 1 d . . .
H54 H 0.7225 0.4742 0.7809 0.106 Uiso 1 1 calc R . .
C55 C 0.71030(13) 0.4002(4) 0.83523(15) 0.0785(16) Uani 1 1 d . . .
H55 H 0.7128 0.4522 0.8554 0.094 Uiso 1 1 calc R . .
C56 C 0.70061(12) 0.3117(5) 0.84918(16) 0.0832(17) Uani 1 1 d . . .
H56 H 0.6957 0.3033 0.8789 0.100 Uiso 1 1 calc R . .
C57 C 0.69788(11) 0.2342(4) 0.82008(16) 0.0775(15) Uani 1 1 d . . .
H57 H 0.6913 0.1731 0.8298 0.093 Uiso 1 1 calc R . .
C58 C 0.70497(11) 0.2478(5) 0.77665(17) 0.0821(17) Uani 1 1 d . . .
H58 H 0.7038 0.1955 0.7566 0.098 Uiso 1 1 calc R . .
C60 C 0.6317(3) 0.9432(6) 0.6005(3) 0.075(3) Uani 0.673(5) 1 d P C 1
H60 H 0.6083 0.9259 0.6034 0.090 Uiso 0.673(5) 1 calc PR C 1
C61 C 0.6434(3) 0.9475(5) 0.5592(3) 0.082(3) Uani 0.673(5) 1 d P C 1
H61 H 0.6279 0.9325 0.5333 0.099 Uiso 0.673(5) 1 calc PR C 1
C62 C 0.6761(3) 0.9723(7) 0.5552(3) 0.068(3) Uani 0.673(5) 1 d P C 1
H62 H 0.6833 0.9753 0.5263 0.082 Uiso 0.673(5) 1 calc PR C 1
C63 C 0.7002(2) 0.9941(5) 0.5919(3) 0.074(2) Uani 0.673(5) 1 d P C 1
H63 H 0.7234 1.0119 0.5886 0.089 Uiso 0.673(5) 1 calc PR C 1
C64 C 0.6892(3) 0.9889(5) 0.6322(3) 0.074(2) Uani 0.673(5) 1 d P C 1
H64 H 0.7050 1.0020 0.6580 0.089 Uiso 0.673(5) 1 calc PR C 1
C53 C 0.71374(11) 0.3381(5) 0.76262(15) 0.0750(16) Uani 1 1 d . . .
H53 H 0.7179 0.3473 0.7327 0.090 Uiso 1 1 calc R . .
C66 C 0.74410(13) 1.2117(6) 0.54005(17) 0.099(2) Uani 1 1 d . . .
H66 H 0.7401 1.1851 0.5678 0.119 Uiso 1 1 calc R . .
C67 C 0.73743(10) 1.1577(5) 0.50147(17) 0.094(2) Uani 1 1 d . . .
H67 H 0.7287 1.0945 0.5027 0.113 Uiso 1 1 calc R . .
C59 C 0.6545(3) 0.9643(5) 0.6367(2) 0.060(2) Uani 0.673(5) 1 d P C 1
H59 H 0.6469 0.9625 0.6653 0.072 Uiso 0.673(5) 1 calc PR C 1
C62A C 0.6527(5) 0.9337(11) 0.5368(5) 0.068(3) Uani 0.327(5) 1 d P C 2
H62A H 0.6563 0.9333 0.5064 0.082 Uiso 0.327(5) 1 calc PR C 2
C61A C 0.6210(6) 0.9067(10) 0.5481(5) 0.082(3) Uani 0.327(5) 1 d P C 2
H61A H 0.6040 0.8830 0.5254 0.099 Uiso 0.327(5) 1 calc PR C 2
C60A C 0.6130(6) 0.9117(12) 0.5876(6) 0.075(3) Uani 0.327(5) 1 d P C 2
H60A H 0.5906 0.8915 0.5939 0.090 Uiso 0.327(5) 1 calc PR C 2
C59A C 0.6353(8) 0.9443(13) 0.6189(6) 0.060(2) Uani 0.327(5) 1 d P C 2
H59A H 0.6278 0.9497 0.6474 0.072 Uiso 0.327(5) 1 calc PR C 2
C63A C 0.6816(8) 0.9639(17) 0.5707(8) 0.074(2) Uani 0.327(5) 1 d P C 2
H63A H 0.7048 0.9762 0.5650 0.089 Uiso 0.327(5) 1 calc PR C 2
C64A C 0.6689(6) 0.9720(11) 0.6153(7) 0.074(2) Uani 0.327(5) 1 d P C 2
H64A H 0.6837 0.9957 0.6402 0.089 Uiso 0.327(5) 1 calc PR C 2
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'
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
O1 Ti1 O1 106.29(11) 2_656 .
O1 Ti1 O2 110.60(7) 2_656 2_656
O1 Ti1 O2 111.43(7) . 2_656
O1 Ti1 O2 111.43(7) 2_656 .
O1 Ti1 O2 110.60(7) . .
O2 Ti1 O2 106.56(11) 2_656 .
O17 Ti2 O3 97.38(8) . .
O17 Ti2 O4 98.13(8) . .
O3 Ti2 O4 112.18(8) . .
O17 Ti2 O11 101.07(8) . .
O3 Ti2 O11 156.90(7) . .
O4 Ti2 O11 78.91(7) . .
O17 Ti2 O7 100.49(8) . 2_656
O3 Ti2 O7 79.28(8) . 2_656
O4 Ti2 O7 156.65(7) . 2_656
O11 Ti2 O7 83.77(7) . 2_656
O17 Ti2 O1 169.56(8) . .
O3 Ti2 O1 76.84(7) . .
O4 Ti2 O1 76.48(7) . .
O11 Ti2 O1 86.79(7) . .
O7 Ti2 O1 87.09(7) 2_656 .
O17 Ti2 Ti5 100.43(6) . 2_656
O3 Ti2 Ti5 39.95(6) . 2_656
O4 Ti2 Ti5 148.24(6) . 2_656
O11 Ti2 Ti5 121.89(5) . 2_656
O7 Ti2 Ti5 39.36(5) 2_656 2_656
O1 Ti2 Ti5 80.82(5) . 2_656
O17 Ti2 Ti3 101.45(6) . .
O3 Ti2 Ti3 148.32(6) . .
O4 Ti2 Ti3 40.14(5) . .
O11 Ti2 Ti3 38.79(5) . .
O7 Ti2 Ti3 121.31(5) 2_656 .
O1 Ti2 Ti3 80.32(5) . .
Ti5 Ti2 Ti3 153.68(2) 2_656 .
O17 Ti2 Ti7 131.47(7) . .
O3 Ti2 Ti7 90.75(6) . .
O4 Ti2 Ti7 36.29(5) . .
O11 Ti2 Ti7 87.39(5) . .
O7 Ti2 Ti7 128.01(5) 2_656 .
O1 Ti2 Ti7 41.21(5) . .
Ti5 Ti2 Ti7 115.288(19) 2_656 .
Ti3 Ti2 Ti7 57.749(15) . .
O17 Ti2 Ti6 130.98(6) . 2_656
O3 Ti2 Ti6 36.17(5) . 2_656
O4 Ti2 Ti6 91.17(5) . 2_656
O11 Ti2 Ti6 127.94(5) . 2_656
O7 Ti2 Ti6 87.20(5) 2_656 2_656
O1 Ti2 Ti6 41.51(4) . 2_656
Ti5 Ti2 Ti6 57.295(16) 2_656 2_656
Ti3 Ti2 Ti6 115.534(19) . 2_656
Ti7 Ti2 Ti6 59.483(15) . 2_656
O11 Ti3 O5 106.37(7) . .
O11 Ti3 O10 81.11(7) . .
O5 Ti3 O10 81.59(8) . .
O11 Ti3 O4 80.79(7) . .
O5 Ti3 O4 81.12(8) . .
O10 Ti3 O4 150.24(8) . .
O11 Ti3 O13 92.27(7) . .
O5 Ti3 O13 159.06(8) . .
O10 Ti3 O13 111.29(8) . .
O4 Ti3 O13 92.85(7) . .
O11 Ti3 O14 166.93(8) . .
O5 Ti3 O14 83.89(7) . .
O10 Ti3 O14 92.69(8) . .
O4 Ti3 O14 109.28(8) . .
O13 Ti3 O14 79.21(7) . .
O11 Ti3 Ti4 96.08(5) . .
O5 Ti3 Ti4 40.94(6) . .
O10 Ti3 Ti4 40.68(5) . .
O4 Ti3 Ti4 118.87(5) . .
O13 Ti3 Ti4 148.08(6) . .
O14 Ti3 Ti4 86.39(5) . .
O11 Ti3 Ti2 40.51(5) . .
O5 Ti3 Ti2 95.79(6) . .
O10 Ti3 Ti2 118.52(5) . .
O4 Ti3 Ti2 40.30(5) . .
O13 Ti3 Ti2 92.28(5) . .
O14 Ti3 Ti2 148.49(6) . .
Ti4 Ti3 Ti2 113.804(19) . .
O11 Ti3 Ti7 96.19(5) . .
O5 Ti3 Ti7 38.92(6) . .
O10 Ti3 Ti7 117.39(6) . .
O4 Ti3 Ti7 42.23(5) . .
O13 Ti3 Ti7 131.31(6) . .
O14 Ti3 Ti7 96.88(6) . .
Ti4 Ti3 Ti7 78.342(17) . .
Ti2 Ti3 Ti7 66.135(16) . .
O11 Ti3 Ti9 38.85(5) . .
O5 Ti3 Ti9 96.48(5) . .
O10 Ti3 Ti9 42.28(5) . .
O4 Ti3 Ti9 116.61(6) . .
O13 Ti3 Ti9 104.11(6) . .
O14 Ti3 Ti9 133.63(6) . .
Ti4 Ti3 Ti9 66.409(15) . .
Ti2 Ti3 Ti9 77.823(16) . .
Ti7 Ti3 Ti9 112.229(19) . .
O18 Ti4 O6 101.96(9) . .
O18 Ti4 O10 97.19(8) . .
O6 Ti4 O10 156.46(8) . .
O18 Ti4 O9 94.43(8) . .
O6 Ti4 O9 78.82(8) . .
O10 Ti4 O9 113.39(8) . .
O18 Ti4 O5 103.30(9) . .
O6 Ti4 O5 83.19(8) . .
O10 Ti4 O5 79.16(7) . .
O9 Ti4 O5 156.98(8) . .
O18 Ti4 O2 166.74(9) . .
O6 Ti4 O2 86.44(7) . .
O10 Ti4 O2 77.46(7) . .
O9 Ti4 O2 76.99(7) . .
O5 Ti4 O2 87.74(7) . .
O18 Ti4 Ti3 102.05(6) . .
O6 Ti4 Ti3 121.14(6) . .
O10 Ti4 Ti3 40.07(5) . .
O9 Ti4 Ti3 149.89(6) . .
O5 Ti4 Ti3 39.13(5) . .
O2 Ti4 Ti3 81.80(4) . .
O18 Ti4 Ti5 99.21(6) . .
O6 Ti4 Ti5 38.90(5) . .
O10 Ti4 Ti5 149.56(6) . .
O9 Ti4 Ti5 39.97(6) . .
O5 Ti4 Ti5 121.15(6) . .
O2 Ti4 Ti5 80.81(5) . .
Ti3 Ti4 Ti5 154.24(2) . .
O18 Ti4 Ti8 127.89(7) . .
O6 Ti4 Ti8 86.94(5) . .
O10 Ti4 Ti8 92.05(5) . .
O9 Ti4 Ti8 36.51(5) . .
O5 Ti4 Ti8 128.80(5) . .
O2 Ti4 Ti8 41.45(4) . .
Ti3 Ti4 Ti8 116.825(18) . .
Ti5 Ti4 Ti8 57.723(15) . .
O18 Ti4 Ti9 129.99(7) . .
O6 Ti4 Ti9 127.93(5) . .
O10 Ti4 Ti9 36.39(5) . .
O9 Ti4 Ti9 92.24(5) . .
O5 Ti4 Ti9 87.56(5) . .
O2 Ti4 Ti9 41.94(4) . .
Ti3 Ti4 Ti9 57.907(14) . .
Ti5 Ti4 Ti9 116.560(18) . .
Ti8 Ti4 Ti9 60.477(14) . .
O6 Ti5 O7 106.14(7) . .
O6 Ti5 O9 80.94(8) . .
O7 Ti5 O9 81.32(8) . .
O6 Ti5 O3 82.07(8) . 2_656
O7 Ti5 O3 81.18(8) . 2_656
O9 Ti5 O3 151.09(7) . 2_656
O6 Ti5 O16 165.81(8) . .
O7 Ti5 O16 87.97(7) . .
O9 Ti5 O16 100.14(8) . .
O3 Ti5 O16 102.04(8) 2_656 .
O6 Ti5 O15 86.31(7) . .
O7 Ti5 O15 167.37(7) . .
O9 Ti5 O15 103.24(8) . .
O3 Ti5 O15 98.79(8) 2_656 .
O16 Ti5 O15 79.66(7) . .
O6 Ti5 Ti2 96.39(6) . 2_656
O7 Ti5 Ti2 40.86(6) . 2_656
O9 Ti5 Ti2 119.27(5) . 2_656
O3 Ti5 Ti2 40.35(5) 2_656 2_656
O16 Ti5 Ti2 95.36(6) . 2_656
O15 Ti5 Ti2 137.34(6) . 2_656
O6 Ti5 Ti4 40.31(6) . .
O7 Ti5 Ti4 96.28(5) . .
O9 Ti5 Ti4 40.67(5) . .
O3 Ti5 Ti4 119.50(6) 2_656 .
O16 Ti5 Ti4 138.42(7) . .
O15 Ti5 Ti4 94.69(6) . .
Ti2 Ti5 Ti4 114.617(19) 2_656 .
O6 Ti5 Ti6 39.01(6) . .
O7 Ti5 Ti6 97.08(6) . .
O9 Ti5 Ti6 117.33(6) . .
O3 Ti5 Ti6 43.12(5) 2_656 .
O16 Ti5 Ti6 142.53(7) . .
O15 Ti5 Ti6 91.29(6) . .
Ti2 Ti5 Ti6 67.150(17) 2_656 .
Ti4 Ti5 Ti6 78.114(17) . .
O6 Ti5 Ti8 95.66(6) . .
O7 Ti5 Ti8 38.87(5) . .
O9 Ti5 Ti8 42.45(5) . .
O3 Ti5 Ti8 117.05(5) 2_656 .
O16 Ti5 Ti8 94.49(6) . .
O15 Ti5 Ti8 144.07(6) . .
Ti2 Ti5 Ti8 78.245(16) 2_656 .
Ti4 Ti5 Ti8 66.357(16) . .
Ti6 Ti5 Ti8 112.574(19) . .
O8 Ti6 O21 99.73(9) . .
O8 Ti6 O6 91.35(8) . .
O21 Ti6 O6 97.23(9) . .
O8 Ti6 O19 97.76(9) . 2_656
O21 Ti6 O19 99.59(9) . 2_656
O6 Ti6 O19 159.19(8) . 2_656
O8 Ti6 O3 159.96(8) . 2_656
O21 Ti6 O3 97.75(9) . 2_656
O6 Ti6 O3 76.74(7) . 2_656
O19 Ti6 O3 88.89(8) 2_656 2_656
O8 Ti6 O1 89.14(7) . 2_656
O21 Ti6 O1 170.24(8) . 2_656
O6 Ti6 O1 86.54(7) . 2_656
O19 Ti6 O1 74.99(7) 2_656 2_656
O3 Ti6 O1 74.28(6) 2_656 2_656
O8 Ti6 Ti5 127.64(6) . .
O21 Ti6 Ti5 97.97(8) . .
O6 Ti6 Ti5 37.55(5) . .
O19 Ti6 Ti5 127.03(6) 2_656 .
O3 Ti6 Ti5 39.25(5) 2_656 .
O1 Ti6 Ti5 79.53(5) 2_656 .
O8 Ti6 Ti7 86.12(7) . 2_656
O21 Ti6 Ti7 134.60(8) . 2_656
O6 Ti6 Ti7 127.80(5) . 2_656
O19 Ti6 Ti7 35.33(5) 2_656 2_656
O3 Ti6 Ti7 88.58(5) 2_656 2_656
O1 Ti6 Ti7 41.35(5) 2_656 2_656
Ti5 Ti6 Ti7 113.834(18) . 2_656
O8 Ti6 Ti2 130.74(6) . 2_656
O21 Ti6 Ti2 129.50(7) . 2_656
O6 Ti6 Ti2 84.81(5) . 2_656
O19 Ti6 Ti2 75.06(5) 2_656 2_656
O3 Ti6 Ti2 33.44(5) 2_656 2_656
O1 Ti6 Ti2 41.65(4) 2_656 2_656
Ti5 Ti6 Ti2 55.556(15) . 2_656
Ti7 Ti6 Ti2 59.724(14) 2_656 2_656
O20 Ti7 O8 101.50(9) . .
O20 Ti7 O5 97.80(9) . .
O8 Ti7 O5 90.59(8) . .
O20 Ti7 O19 98.00(9) . .
O8 Ti7 O19 96.93(8) . .
O5 Ti7 O19 160.76(8) . .
O20 Ti7 O4 95.96(8) . .
O8 Ti7 O4 159.79(8) . .
O5 Ti7 O4 76.91(7) . .
O19 Ti7 O4 90.59(7) . .
O20 Ti7 O1 169.18(8) . .
O8 Ti7 O1 88.27(7) . .
O5 Ti7 O1 86.63(7) . .
O19 Ti7 O1 75.98(7) . .
O4 Ti7 O1 75.35(7) . .
O20 Ti7 Ti3 97.81(7) . .
O8 Ti7 Ti3 126.74(6) . .
O5 Ti7 Ti3 37.52(5) . .
O19 Ti7 Ti3 128.76(6) . .
O4 Ti7 Ti3 39.41(5) . .
O1 Ti7 Ti3 79.67(5) . .
O20 Ti7 Ti6 133.22(7) . 2_656
O8 Ti7 Ti6 84.97(6) . 2_656
O5 Ti7 Ti6 128.68(5) . 2_656
O19 Ti7 Ti6 35.48(6) . 2_656
O4 Ti7 Ti6 90.49(5) . 2_656
O1 Ti7 Ti6 42.23(5) . 2_656
Ti3 Ti7 Ti6 115.224(19) . 2_656
O20 Ti7 Ti2 127.97(6) . .
O8 Ti7 Ti2 130.46(6) . .
O5 Ti7 Ti2 85.62(5) . .
O19 Ti7 Ti2 76.01(6) . .
O4 Ti7 Ti2 34.12(5) . .
O1 Ti7 Ti2 42.22(4) . .
Ti3 Ti7 Ti2 56.116(14) . .
Ti6 Ti7 Ti2 60.792(15) 2_656 .
O22 Ti8 O12 101.40(8) . .
O22 Ti8 O7 98.65(8) . .
O12 Ti8 O7 90.64(8) . .
O22 Ti8 O23 97.26(8) . .
O12 Ti8 O23 97.94(8) . .
O7 Ti8 O23 160.05(7) . .
O22 Ti8 O9 96.70(8) . .
O12 Ti8 O9 159.43(8) . .
O7 Ti8 O9 76.95(7) . .
O23 Ti8 O9 89.31(7) . .
O22 Ti8 O2 168.33(8) . .
O12 Ti8 O2 88.38(7) . .
O7 Ti8 O2 87.49(7) . .
O23 Ti8 O2 74.86(7) . .
O9 Ti8 O2 74.91(7) . .
O22 Ti8 Ti5 99.34(7) . .
O12 Ti8 Ti5 126.82(6) . .
O7 Ti8 Ti5 37.84(5) . .
O23 Ti8 Ti5 127.11(6) . .
O9 Ti8 Ti5 39.12(5) . .
O2 Ti8 Ti5 79.40(5) . .
O22 Ti8 Ti4 128.62(7) . .
O12 Ti8 Ti4 129.82(6) . .
O7 Ti8 Ti4 85.99(5) . .
O23 Ti8 Ti4 74.66(5) . .
O9 Ti8 Ti4 34.34(5) . .
O2 Ti8 Ti4 41.49(4) . .
Ti5 Ti8 Ti4 55.920(15) . .
O22 Ti8 Ti9 132.12(7) . .
O12 Ti8 Ti9 85.31(5) . .
O7 Ti8 Ti9 128.90(5) . .
O23 Ti8 Ti9 35.22(5) . .
O9 Ti8 Ti9 89.79(5) . .
O2 Ti8 Ti9 41.56(5) . .
Ti5 Ti8 Ti9 114.263(18) . .
Ti4 Ti8 Ti9 59.909(14) . .
O12 Ti9 O24 99.22(8) 2_656 .
O12 Ti9 O11 91.81(7) 2_656 .
O24 Ti9 O11 96.47(8) . .
O12 Ti9 O23 97.65(8) 2_656 .
O24 Ti9 O23 100.60(8) . .
O11 Ti9 O23 158.85(7) . .
O12 Ti9 O10 159.30(8) 2_656 .
O24 Ti9 O10 98.86(8) . .
O11 Ti9 O10 76.20(7) . .
O23 Ti9 O10 88.84(7) . .
O12 Ti9 O2 88.17(7) 2_656 .
O24 Ti9 O2 171.45(8) . .
O11 Ti9 O2 87.53(7) . .
O23 Ti9 O2 73.97(7) . .
O10 Ti9 O2 74.70(7) . .
O12 Ti9 Ti3 127.42(6) 2_656 .
O24 Ti9 Ti3 98.96(6) . .
O11 Ti9 Ti3 37.28(5) . .
O23 Ti9 Ti3 126.45(5) . .
O10 Ti9 Ti3 38.93(5) . .
O2 Ti9 Ti3 79.66(4) . .
O12 Ti9 Ti4 129.49(6) 2_656 .
O24 Ti9 Ti4 131.25(6) . .
O11 Ti9 Ti4 85.12(5) . .
O23 Ti9 Ti4 74.25(5) . .
O10 Ti9 Ti4 34.14(5) . .
O2 Ti9 Ti4 41.38(4) . .
Ti3 Ti9 Ti4 55.684(14) . .
O12 Ti9 Ti8 85.10(6) 2_656 .
O24 Ti9 Ti8 134.91(6) . .
O11 Ti9 Ti8 128.41(5) . .
O23 Ti9 Ti8 34.89(5) . .
O10 Ti9 Ti8 89.25(5) . .
O2 Ti9 Ti8 40.97(4) . .
Ti3 Ti9 Ti8 113.829(18) . .
Ti4 Ti9 Ti8 59.614(14) . .
Ti1 O1 Ti7 121.29(9) . .
Ti1 O1 Ti6 118.62(8) . 2_656
Ti7 O1 Ti6 96.41(7) . 2_656
Ti1 O1 Ti2 121.38(8) . .
Ti7 O1 Ti2 96.56(7) . .
Ti6 O1 Ti2 96.84(7) 2_656 .
Ti1 O2 Ti8 119.85(8) . .
Ti1 O2 Ti4 121.17(8) . .
Ti8 O2 Ti4 97.06(6) . .
Ti1 O2 Ti9 119.22(8) . .
Ti8 O2 Ti9 97.47(7) . .
Ti4 O2 Ti9 96.68(7) . .
Ti5 O3 Ti2 99.70(8) 2_656 .
Ti5 O3 Ti6 97.63(8) 2_656 2_656
Ti2 O3 Ti6 110.39(8) . 2_656
Ti3 O4 Ti2 99.56(8) . .
Ti3 O4 Ti7 98.36(8) . .
Ti2 O4 Ti7 109.60(8) . .
Ti3 O5 Ti7 103.56(8) . .
Ti3 O5 Ti4 99.93(8) . .
Ti7 O5 Ti4 148.94(10) . .
Ti5 O6 Ti4 100.79(9) . .
Ti5 O6 Ti6 103.44(9) . .
Ti4 O6 Ti6 149.70(10) . .
Ti5 O7 Ti8 103.29(8) . .
Ti5 O7 Ti2 99.77(8) . 2_656
Ti8 O7 Ti2 149.36(9) . 2_656
Ti6 O8 Ti7 149.28(11) . .
Ti5 O9 Ti4 99.36(9) . .
Ti5 O9 Ti8 98.43(8) . .
Ti4 O9 Ti8 109.15(8) . .
Ti3 O10 Ti4 99.24(8) . .
Ti3 O10 Ti9 98.79(7) . .
Ti4 O10 Ti9 109.47(8) . .
Ti3 O11 Ti9 103.87(8) . .
Ti3 O11 Ti2 100.69(8) . .
Ti9 O11 Ti2 147.98(10) . .
Ti9 O12 Ti8 149.49(10) 2_656 .
C4 O13 Ti3 136.05(17) . .
C2 O14 Ti3 135.92(17) . .
C15 O15 Ti5 136.36(17) . .
C13 O16 Ti5 136.57(18) . .
C23 O17 Ti2 158.3(2) . .
C26B O18 C26A 24.0(7) . .
C26B O18 Ti4 156.2(10) . .
C26A O18 Ti4 150.4(7) . .
C32 O19 Ti7 125.8(3) . .
C32 O19 Ti6 124.4(3) . 2_656
Ti7 O19 Ti6 109.19(8) . 2_656
C29 O20 Ti7 152.14(18) . .
C35B O21 C35A 30.3(4) . .
C35B O21 Ti6 129.0(3) . .
C35A O21 Ti6 142.6(4) . .
C38 O22 Ti8 154.4(2) . .
C41 O23 Ti8 122.27(16) . .
C41 O23 Ti9 126.77(16) . .
Ti8 O23 Ti9 109.89(8) . .
C44 O24 Ti9 132.42(17) . .
O25 N1 O26 123.1(3) . .
O25 N1 C9 118.0(4) . .
O26 N1 C9 118.9(3) . .
O28 N2 O27 123.5(2) . .
O28 N2 C20 118.3(3) . .
O27 N2 C20 118.2(2) . .
O14 C2 C3 123.5(2) . .
O14 C2 C1 115.8(2) . .
C3 C2 C1 120.7(2) . .
C4 C3 C2 119.9(2) . .
C4 C3 C6 120.7(2) . .
C2 C3 C6 119.4(2) . .
O13 C4 C3 123.9(2) . .
O13 C4 C5 116.3(2) . .
C3 C4 C5 119.9(2) . .
C11 C6 C7 118.3(3) . .
C11 C6 C3 121.1(3) . .
C7 C6 C3 120.6(2) . .
C8 C7 C6 121.5(3) . .
C9 C8 C7 118.5(3) . .
C8 C9 C10 122.6(3) . .
C8 C9 N1 118.4(3) . .
C10 C9 N1 119.0(3) . .
C9 C10 C11 118.3(3) . .
C6 C11 C10 120.9(3) . .
O16 C13 C14 123.7(2) . .
O16 C13 C12 115.3(2) . .
C14 C13 C12 121.0(2) . .
C15 C14 C13 120.1(2) . .
C15 C14 C17 120.8(2) . .
C13 C14 C17 119.0(2) . .
O15 C15 C14 123.6(2) . .
O15 C15 C16 115.0(2) . .
C14 C15 C16 121.4(2) . .
C22 C17 C18 119.1(2) . .
C22 C17 C14 120.2(2) . .
C18 C17 C14 120.7(2) . .
C19 C18 C17 120.9(3) . .
C20 C19 C18 118.0(3) . .
C21 C20 C19 122.9(2) . .
C21 C20 N2 118.7(3) . .
C19 C20 N2 118.4(3) . .
C20 C21 C22 118.2(3) . .
C21 C22 C17 120.9(3) . .
O17 C23 C25 109.5(3) . .
O17 C23 C24 109.5(3) . .
C25 C23 C24 114.0(3) . .
C28A C26A O18 114.7(14) . .
C28A C26A C27A 125.2(15) . .
O18 C26A C27A 108.8(12) . .
C28B C26B O18 128.4(16) . .
C28B C26B C27B 111.3(15) . .
O18 C26B C27B 102.8(9) . .
O20 C29 C31 109.8(2) . .
O20 C29 C30 109.0(2) . .
C31 C29 C30 112.6(2) . .
C34 C32 C33 132.4(4) . .
C34 C32 O19 115.1(4) . .
C33 C32 O19 112.1(3) . .
C36 C35A O21 116.6(7) . .
C36 C35A C37B 105.6(9) . .
O21 C35A C37B 97.3(9) . .
O21 C35B C37A 108.7(5) . .
O21 C35B C36 103.3(4) . .
C37A C35B C36 113.3(7) . .
C35A C36 C35B 28.1(4) . .
O22 C38 C39 108.9(3) . .
O22 C38 C40 109.1(3) . .
C39 C38 C40 113.5(3) . .
O23 C41 C43 109.1(2) . .
O23 C41 C42 110.7(2) . .
C43 C41 C42 114.1(3) . .
O24 C44 C46 109.5(2) . .
O24 C44 C45 109.5(2) . .
C46 C44 C45 112.7(3) . .
C48 C47 C52 119.4(5) . .
C49 C48 C47 120.9(4) . .
C48 C49 C50 119.6(4) . .
C49 C50 C51 120.6(5) . .
C52 C51 C50 121.2(4) . .
C51 C52 C47 118.4(4) . .
C67 C65 C66 120.3(6) 7_676 .
C53 C54 C55 120.1(6) . .
C56 C55 C54 119.6(5) . .
C55 C56 C57 120.5(5) . .
C58 C57 C56 119.0(6) . .
C53 C58 C57 119.9(5) . .
C59 C60 C61 118.3(12) . .
C62 C61 C60 120.9(9) . .
C61 C62 C63 122.2(8) . .
C64 C63 C62 117.4(9) . .
C63 C64 C59 120.8(8) . .
C54 C53 C58 120.9(5) . .
C65 C66 C67 120.3(6) . .
C65 C67 C66 119.4(7) 7_676 .
C60 C59 C64 120.5(9) . .
C61A C62A C63A 121.8(17) . .
C60A C61A C62A 123.2(19) . .
C61A C60A C59A 120(2) . .
C60A C59A C64A 127(2) . .
C62A C63A C64A 110(2) . .
C59A C64A C63A 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8233(17) 2_656
Ti1 O1 1.8233(17) .
Ti1 O2 1.8263(17) 2_656
Ti1 O2 1.8263(17) .
Ti2 O17 1.7707(17) .
Ti2 O3 1.9500(18) .
Ti2 O4 1.9541(18) .
Ti2 O11 1.9697(17) .
Ti2 O7 1.9709(18) 2_656
Ti2 O1 2.2202(17) .
Ti2 Ti5 2.9686(7) 2_656
Ti2 Ti3 2.9794(7) .
Ti2 Ti7 3.2821(7) .
Ti2 Ti6 3.3172(7) 2_656
Ti3 O11 1.8997(17) .
Ti3 O5 1.9016(18) .
Ti3 O10 1.9362(18) .
Ti3 O4 1.9477(18) .
Ti3 O13 2.0148(18) .
Ti3 O14 2.0502(19) .
Ti3 Ti4 2.9685(6) .
Ti3 Ti7 3.0352(7) .
Ti3 Ti9 3.0448(6) .
Ti4 O18 1.7724(19) .
Ti4 O6 1.9554(19) .
Ti4 O10 1.9606(18) .
Ti4 O9 1.9611(18) .
Ti4 O5 1.9748(18) .
Ti4 O2 2.1920(17) .
Ti4 Ti5 2.9690(7) .
Ti4 Ti8 3.2838(7) .
Ti4 Ti9 3.2936(6) .
Ti5 O6 1.8979(18) .
Ti5 O7 1.9105(17) .
Ti5 O9 1.9331(19) .
Ti5 O3 1.934(2) 2_656
Ti5 O16 2.0199(19) .
Ti5 O15 2.0310(18) .
Ti5 Ti2 2.9686(7) 2_656
Ti5 Ti6 3.0290(7) .
Ti5 Ti8 3.0308(7) .
Ti6 O8 1.7967(18) .
Ti6 O21 1.797(2) .
Ti6 O6 1.960(2) .
Ti6 O19 2.012(2) 2_656
Ti6 O3 2.0888(18) 2_656
Ti6 O1 2.2144(17) 2_656
Ti6 Ti7 3.2740(7) 2_656
Ti6 Ti2 3.3172(6) 2_656
Ti7 O20 1.7745(19) .
Ti7 O8 1.8421(18) .
Ti7 O5 1.9613(19) .
Ti7 O19 2.005(2) .
Ti7 O4 2.0618(17) .
Ti7 O1 2.1768(18) .
Ti7 Ti6 3.2740(7) 2_656
Ti8 O22 1.7730(18) .
Ti8 O12 1.8447(17) .
Ti8 O7 1.9544(18) .
Ti8 O23 2.0150(18) .
Ti8 O9 2.0680(18) .
Ti8 O2 2.1903(17) .
Ti8 Ti9 3.3124(7) .
Ti9 O12 1.7982(18) 2_656
Ti9 O24 1.7986(18) .
Ti9 O11 1.9673(17) .
Ti9 O23 2.0313(17) .
Ti9 O10 2.0726(18) .
Ti9 O2 2.2163(17) .
O1 Ti6 2.2144(17) 2_656
O3 Ti5 1.934(2) 2_656
O3 Ti6 2.0888(18) 2_656
O7 Ti2 1.9709(18) 2_656
O12 Ti9 1.7982(18) 2_656
O13 C4 1.282(3) .
O14 C2 1.268(3) .
O15 C15 1.279(3) .
O16 C13 1.280(3) .
O17 C23 1.404(3) .
O18 C26B 1.380(19) .
O18 C26A 1.423(16) .
O19 C32 1.459(3) .
O19 Ti6 2.012(2) 2_656
O20 C29 1.412(3) .
O21 C35B 1.455(6) .
O21 C35A 1.475(10) .
O22 C38 1.416(3) .
O23 C41 1.457(3) .
O24 C44 1.431(3) .
O25 N1 1.205(4) .
O26 N1 1.206(4) .
O27 N2 1.222(3) .
O28 N2 1.221(3) .
N1 C9 1.485(4) .
N2 C20 1.471(3) .
C1 C2 1.502(4) .
C2 C3 1.406(4) .
C3 C4 1.398(4) .
C3 C6 1.496(4) .
C4 C5 1.505(4) .
C6 C11 1.384(4) .
C6 C7 1.387(4) .
C7 C8 1.382(4) .
C8 C9 1.358(5) .
C9 C10 1.373(5) .
C10 C11 1.391(5) .
C12 C13 1.497(4) .
C13 C14 1.403(4) .
C14 C15 1.401(4) .
C14 C17 1.497(3) .
C15 C16 1.507(4) .
C17 C22 1.393(4) .
C17 C18 1.393(4) .
C18 C19 1.390(4) .
C19 C20 1.383(4) .
C20 C21 1.375(4) .
C21 C22 1.389(4) .
C23 C25 1.504(5) .
C23 C24 1.512(5) .
C26A C28A 1.41(2) .
C26A C27A 1.464(19) .
C26B C28B 1.274(18) .
C26B C27B 1.70(2) .
C29 C31 1.513(4) .
C29 C30 1.517(4) .
C32 C34 1.348(6) .
C32 C33 1.421(6) .
C35A C36 1.358(10) .
C35A C37B 1.515(15) .
C35B C37A 1.502(10) .
C35B C36 1.618(7) .
C38 C39 1.507(5) .
C38 C40 1.517(5) .
C41 C43 1.509(4) .
C41 C42 1.510(4) .
C44 C46 1.510(4) .
C44 C45 1.512(4) .
C47 C48 1.388(6) .
C47 C52 1.410(6) .
C48 C49 1.357(6) .
C49 C50 1.367(5) .
C50 C51 1.377(6) .
C51 C52 1.361(6) .
C65 C67 1.368(7) 7_676
C65 C66 1.375(9) .
C54 C53 1.353(7) .
C54 C55 1.402(7) .
C55 C56 1.376(8) .
C56 C57 1.395(7) .
C57 C58 1.391(7) .
C58 C53 1.388(8) .
C60 C59 1.351(12) .
C60 C61 1.387(15) .
C61 C62 1.327(15) .
C62 C63 1.396(14) .
C63 C64 1.345(12) .
C64 C59 1.407(13) .
C66 C67 1.391(8) .
C67 C65 1.368(7) 7_676
C62A C61A 1.36(3) .
C62A C63A 1.48(3) .
C61A C60A 1.28(3) .
C60A C59A 1.29(3) .
C59A C64A 1.37(4) .
C63A C64A 1.50(3) .
