#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:02:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178765 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101995.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_4101995
loop_
_publ_author_name
'Jason B. Benedict'
'Philip Coppens'
_publ_section_title
;
 The Crystalline Nanocluster Phase as a Medium for Structural and
 Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on
 Semiconductor Surfaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2938
_journal_page_last               2944
_journal_paper_doi               10.1021/ja909600w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C39 H61 N3 O14 Ti3'
_chemical_formula_sum            'C39 H61 N3 O14 Ti3'
_chemical_formula_weight         939.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.758(4)
_cell_angle_beta                 90.202(5)
_cell_angle_gamma                116.344(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7389(19)
_cell_length_b                   12.886(2)
_cell_length_c                   18.312(2)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2471.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46059
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0907P)²+0.8243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                7880
_reflns_number_total             11239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909600w_si_003.cif
_cod_data_source_block           'data_0m'
_cod_original_cell_volume        2471.3(7)
_cod_database_code               4101995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.0627(2) 0.30930(19) 0.22985(13) 0.0484(5) Uani 1 1 d . . .
C2 C 1.2000(2) 0.38746(19) 0.21948(13) 0.0520(5) Uani 1 1 d . . .
C3 C 1.2907(3) 0.4201(2) 0.27606(16) 0.0634(6) Uani 1 1 d . . .
H3 H 1.2678 0.3948 0.3223 0.076 Uiso 1 1 calc R . .
C4 C 1.4160(3) 0.4909(3) 0.2629(2) 0.0801(9) Uani 1 1 d . . .
H4 H 1.4758 0.5128 0.3017 0.096 Uiso 1 1 calc R . .
C5 C 1.3679(3) 0.4970(3) 0.1451(2) 0.0862(10) Uani 1 1 d . . .
H5 H 1.3939 0.5228 0.0993 0.103 Uiso 1 1 calc R . .
C6 C 1.2404(3) 0.4277(2) 0.15233(16) 0.0665(7) Uani 1 1 d . . .
H6 H 1.1826 0.4084 0.1127 0.080 Uiso 1 1 calc R . .
C7 C 0.7192(3) 0.2249(2) 0.38888(15) 0.0602(6) Uani 1 1 d . . .
C8 C 0.6966(3) 0.3100(2) 0.44032(16) 0.0672(7) Uani 1 1 d . . .
C9 C 0.7832(4) 0.3759(3) 0.4959(2) 0.0953(11) Uani 1 1 d . . .
H9 H 0.8588 0.3703 0.5024 0.114 Uiso 1 1 calc R . .
C10 C 0.7549(5) 0.4518(4) 0.5427(3) 0.1219(16) Uani 1 1 d . . .
H10 H 0.8133 0.4952 0.5810 0.146 Uiso 1 1 calc R . .
C11 C 0.5698(4) 0.4025(4) 0.4808(3) 0.1122(14) Uani 1 1 d . . .
H11 H 0.4966 0.4122 0.4743 0.135 Uiso 1 1 calc R . .
C12 C 0.5870(3) 0.3237(3) 0.4326(2) 0.0868(10) Uani 1 1 d . . .
H12 H 0.5261 0.2804 0.3954 0.104 Uiso 1 1 calc R . .
C13 C 0.7138(2) -0.0305(2) 0.12916(14) 0.0550(6) Uani 1 1 d . . .
C14 C 0.7326(2) -0.1264(2) 0.08739(14) 0.0568(6) Uani 1 1 d . . .
C15 C 0.6738(3) -0.2387(2) 0.10723(17) 0.0698(7) Uani 1 1 d . . .
H15 H 0.6187 -0.2571 0.1457 0.084 Uiso 1 1 calc R . .
C16 C 0.6977(4) -0.3228(3) 0.0695(2) 0.0871(10) Uani 1 1 d . . .
H16 H 0.6584 -0.3977 0.0841 0.104 Uiso 1 1 calc R . .
C17 C 0.8277(4) -0.1959(4) -0.00580(19) 0.0968(11) Uani 1 1 d . . .
H17 H 0.8802 -0.1807 -0.0454 0.116 Uiso 1 1 calc R . .
C18 C 0.8113(3) -0.1051(3) 0.02880(17) 0.0752(8) Uani 1 1 d . . .
H18 H 0.8523 -0.0309 0.0132 0.090 Uiso 1 1 calc R . .
C19 C 0.3305(3) -0.1375(4) 0.2751(3) 0.1171(15) Uani 1 1 d . . .
H19 H 0.2869 -0.1102 0.2413 0.141 Uiso 1 1 calc R . .
C20 C 0.2796(5) -0.1325(9) 0.3437(3) 0.254(6) Uani 1 1 d . . .
H20A H 0.3188 -0.1586 0.3792 0.380 Uiso 1 1 calc R . .
H20B H 0.1895 -0.1816 0.3403 0.380 Uiso 1 1 calc R . .
H20C H 0.2955 -0.0538 0.3584 0.380 Uiso 1 1 calc R . .
C21 C 0.3141(6) -0.2510(5) 0.2412(5) 0.223(4) Uani 1 1 d . . .
H21A H 0.3726 -0.2395 0.2028 0.335 Uiso 1 1 calc R . .
H21B H 0.2285 -0.2947 0.2212 0.335 Uiso 1 1 calc R . .
H21C H 0.3303 -0.2928 0.2776 0.335 Uiso 1 1 calc R . .
C22 C 0.6838(5) -0.0954(3) 0.3846(2) 0.1027(13) Uani 1 1 d . . .
H22 H 0.7677 -0.0780 0.4060 0.123 Uiso 1 1 calc R . .
C23 C 0.6464(6) -0.2071(3) 0.3482(3) 0.147(2) Uani 1 1 d . . .
H23A H 0.5709 -0.2285 0.3180 0.221 Uiso 1 1 calc R . .
H23B H 0.6293 -0.2623 0.3837 0.221 Uiso 1 1 calc R . .
H23C H 0.7134 -0.2065 0.3181 0.221 Uiso 1 1 calc R . .
C24 C 0.6234(5) -0.0688(4) 0.4472(2) 0.1153(14) Uani 1 1 d . . .
H24A H 0.5470 -0.0660 0.4309 0.173 Uiso 1 1 calc R . .
H24B H 0.6804 0.0052 0.4718 0.173 Uiso 1 1 calc R . .
H24C H 0.6025 -0.1280 0.4803 0.173 Uiso 1 1 calc R . .
C25 C 1.0331(3) -0.0120(3) 0.2531(2) 0.0923(11) Uani 1 1 d . . .
H25 H 1.0866 0.0107 0.2983 0.111 Uiso 1 1 calc R . .
C26 C 0.9763(5) -0.1375(4) 0.2387(4) 0.159(2) Uani 1 1 d . . .
H26A H 0.9193 -0.1725 0.2766 0.238 Uiso 1 1 calc R . .
H26B H 1.0420 -0.1627 0.2377 0.238 Uiso 1 1 calc R . .
H26C H 0.9299 -0.1604 0.1922 0.238 Uiso 1 1 calc R . .
C27 C 1.1119(7) 0.0441(6) 0.1938(5) 0.244(5) Uani 1 1 d . . .
H27A H 1.0685 0.0752 0.1647 0.367 Uiso 1 1 calc R . .
H27B H 1.1287 -0.0117 0.1637 0.367 Uiso 1 1 calc R . .
H27C H 1.1908 0.1060 0.2139 0.367 Uiso 1 1 calc R . .
C28 C 1.0568(4) 0.2032(4) 0.4609(3) 0.1196(15) Uani 1 1 d . . .
H28 H 1.0629 0.2795 0.4524 0.143 Uiso 1 1 calc R . .
C29 C 0.9960(6) 0.1730(6) 0.5304(3) 0.162(2) Uani 1 1 d . . .
H29A H 0.9128 0.1698 0.5273 0.243 Uiso 1 1 calc R . .
H29B H 1.0464 0.2309 0.5689 0.243 Uiso 1 1 calc R . .
H29C H 0.9886 0.0986 0.5408 0.243 Uiso 1 1 calc R . .
C30 C 1.1884(4) 0.2122(5) 0.4559(4) 0.175(3) Uani 1 1 d . . .
H30A H 1.1868 0.1393 0.4653 0.262 Uiso 1 1 calc R . .
H30B H 1.2446 0.2723 0.4916 0.262 Uiso 1 1 calc R . .
H30C H 1.2181 0.2307 0.4077 0.262 Uiso 1 1 calc R . .
C31 C 0.4911(4) 0.1381(4) 0.1609(3) 0.1068(13) Uani 1 1 d . . .
H31 H 0.4283 0.0906 0.1944 0.128 Uiso 1 1 calc R . .
C32 C 0.4483(5) 0.0604(5) 0.0948(3) 0.147(2) Uani 1 1 d . . .
H32A H 0.3684 0.0547 0.0774 0.220 Uiso 1 1 calc R . .
H32B H 0.4379 -0.0152 0.1049 0.220 Uiso 1 1 calc R . .
H32C H 0.5101 0.0898 0.0582 0.220 Uiso 1 1 calc R . .
C33 C 0.4824(6) 0.2370(5) 0.1741(5) 0.238(5) Uani 1 1 d . . .
H33A H 0.4633 0.2459 0.2245 0.358 Uiso 1 1 calc R . .
H33B H 0.4158 0.2358 0.1429 0.358 Uiso 1 1 calc R . .
H33C H 0.5617 0.3010 0.1645 0.358 Uiso 1 1 calc R . .
C34 C 0.7827(6) 0.2670(6) 0.0078(2) 0.1357(18) Uani 1 1 d . . .
H34 H 0.7163 0.1885 -0.0074 0.163 Uiso 1 1 calc R . .
C35 C 0.7371(10) 0.3471(9) -0.0198(4) 0.268(5) Uani 1 1 d . . .
H35A H 0.8048 0.4249 -0.0148 0.402 Uiso 1 1 calc R . .
H35B H 0.6668 0.3444 0.0080 0.402 Uiso 1 1 calc R . .
H35C H 0.7101 0.3240 -0.0706 0.402 Uiso 1 1 calc R . .
C36 C 0.8937(8) 0.2704(8) -0.0195(4) 0.213(4) Uani 1 1 d . . .
H36A H 0.9629 0.3457 -0.0060 0.320 Uiso 1 1 calc R . .
H36B H 0.8845 0.2560 -0.0720 0.320 Uiso 1 1 calc R . .
H36C H 0.9108 0.2120 0.0005 0.320 Uiso 1 1 calc R . .
C37A C 0.8319(11) 0.4766(8) 0.2240(7) 0.094(3) Uani 0.480(10) 1 d PD A 1
H37A H 0.7791 0.4703 0.1807 0.113 Uiso 0.480(10) 1 calc PR A 1
C38A C 0.9599(13) 0.5531(9) 0.2005(12) 0.221(13) Uani 0.480(10) 1 d PD A 1
H38A H 1.0230 0.5528 0.2338 0.331 Uiso 0.480(10) 1 calc PR A 1
H38B H 0.9691 0.6309 0.2002 0.331 Uiso 0.480(10) 1 calc PR A 1
H38C H 0.9710 0.5254 0.1520 0.331 Uiso 0.480(10) 1 calc PR A 1
C39A C 0.7738(13) 0.5205(9) 0.2809(7) 0.131(5) Uani 0.480(10) 1 d PD A 1
H39A H 0.6902 0.4612 0.2888 0.196 Uiso 0.480(10) 1 calc PR A 1
H39B H 0.7679 0.5876 0.2659 0.196 Uiso 0.480(10) 1 calc PR A 1
H39C H 0.8252 0.5416 0.3256 0.196 Uiso 0.480(10) 1 calc PR A 1
C37B C 0.872(2) 0.4887(17) 0.2342(10) 0.226(13) Uani 0.520(10) 1 d PD A 2
H37B H 0.9394 0.5116 0.1986 0.271 Uiso 0.520(10) 1 calc PR A 2
C38B C 0.9372(12) 0.5300(8) 0.3071(6) 0.166(6) Uani 0.520(10) 1 d PD A 2
H38D H 0.8751 0.5158 0.3438 0.249 Uiso 0.520(10) 1 calc PR A 2
H38E H 0.9924 0.6119 0.3090 0.249 Uiso 0.520(10) 1 calc PR A 2
H38F H 0.9866 0.4893 0.3161 0.249 Uiso 0.520(10) 1 calc PR A 2
C39B C 0.781(2) 0.5284(15) 0.2097(17) 0.35(2) Uani 0.520(10) 1 d PD A 2
H39D H 0.7673 0.5130 0.1574 0.523 Uiso 0.520(10) 1 calc PR A 2
H39E H 0.8134 0.6105 0.2231 0.523 Uiso 0.520(10) 1 calc PR A 2
H39F H 0.7016 0.4878 0.2327 0.523 Uiso 0.520(10) 1 calc PR A 2
O1 O 0.79298(15) 0.14558(13) 0.25085(9) 0.0483(3) Uani 1 1 d . A .
O2 O 1.03693(16) 0.26920(16) 0.29157(10) 0.0607(4) Uani 1 1 d . . .
O3 O 0.98601(16) 0.28939(15) 0.17701(10) 0.0596(4) Uani 1 1 d . . .
O4 O 0.82621(18) 0.22663(16) 0.39146(10) 0.0626(4) Uani 1 1 d . . .
O5 O 0.62395(17) 0.15532(16) 0.34767(11) 0.0647(5) Uani 1 1 d . A .
O6 O 0.63791(17) -0.06204(14) 0.18133(10) 0.0613(4) Uani 1 1 d . A .
O7 O 0.77218(18) 0.07016(15) 0.11104(10) 0.0608(4) Uani 1 1 d . . .
O8 O 0.45957(17) -0.05808(17) 0.27588(11) 0.0711(5) Uani 1 1 d . A .
O9 O 0.71608(17) -0.00733(15) 0.33340(10) 0.0599(4) Uani 1 1 d . A .
O10 O 0.93996(19) 0.02704(18) 0.26209(12) 0.0723(5) Uani 1 1 d . . .
O11 O 0.98013(19) 0.12469(19) 0.40366(11) 0.0722(5) Uani 1 1 d . . .
O12 O 0.60485(16) 0.13904(16) 0.19280(11) 0.0641(5) Uani 1 1 d . A .
O13 O 0.7850(2) 0.27761(17) 0.08356(11) 0.0753(6) Uani 1 1 d . . .
O14 O 0.8086(2) 0.36299(16) 0.22660(12) 0.0737(5) Uani 1 1 d . . .
Ti1 Ti 0.62060(4) 0.04030(4) 0.26512(3) 0.05603(14) Uani 1 1 d . . .
Ti2 Ti 0.89283(4) 0.11676(4) 0.32137(2) 0.05308(13) Uani 1 1 d . A .
Ti3 Ti 0.79125(4) 0.23531(4) 0.17301(3) 0.05559(14) Uani 1 1 d . A .
N1 N 1.4567(3) 0.5297(3) 0.19885(19) 0.0903(8) Uani 1 1 d . . .
N2 N 0.6510(4) 0.4658(3) 0.5361(2) 0.1250(13) Uani 1 1 d . . .
N3 N 0.7738(3) -0.3039(3) 0.01331(18) 0.1003(10) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 C1 O2 126.7(2) . . ?
O3 C1 C2 117.3(2) . . ?
O2 C1 C2 116.0(2) . . ?
C6 C2 C3 117.7(2) . . ?
C6 C2 C1 120.8(2) . . ?
C3 C2 C1 121.5(2) . . ?
C4 C3 C2 118.9(3) . . ?
N1 C4 C3 124.4(3) . . ?
N1 C5 C6 124.7(3) . . ?
C5 C6 C2 118.6(3) . . ?
O4 C7 O5 126.4(2) . . ?
O4 C7 C8 118.2(3) . . ?
O5 C7 C8 115.4(2) . . ?
C9 C8 C12 118.2(3) . . ?
C9 C8 C7 121.3(3) . . ?
C12 C8 C7 120.5(3) . . ?
C8 C9 C10 118.3(4) . . ?
N2 C10 C9 124.2(4) . . ?
N2 C11 C12 124.3(4) . . ?
C11 C12 C8 118.7(4) . . ?
O7 C13 O6 126.2(2) . . ?
O7 C13 C14 118.8(2) . . ?
O6 C13 C14 115.0(2) . . ?
C15 C14 C18 117.8(3) . . ?
C15 C14 C13 121.0(2) . . ?
C18 C14 C13 121.3(2) . . ?
C16 C15 C14 119.1(3) . . ?
N3 C16 C15 124.1(3) . . ?
N3 C17 C18 124.6(3) . . ?
C17 C18 C14 118.5(3) . . ?
O8 C19 C20 111.1(4) . . ?
O8 C19 C21 109.0(4) . . ?
C20 C19 C21 118.6(6) . . ?
C23 C22 C24 125.2(4) . . ?
C23 C22 O9 111.8(3) . . ?
C24 C22 O9 110.7(3) . . ?
O10 C25 C27 108.8(4) . . ?
O10 C25 C26 111.1(3) . . ?
C27 C25 C26 111.0(5) . . ?
O11 C28 C29 110.2(4) . . ?
O11 C28 C30 108.5(5) . . ?
C29 C28 C30 116.8(5) . . ?
C33 C31 C32 126.4(5) . . ?
C33 C31 O12 114.5(4) . . ?
C32 C31 O12 110.7(3) . . ?
C36 C34 O13 112.8(5) . . ?
C36 C34 C35 117.3(6) . . ?
O13 C34 C35 109.0(5) . . ?
O14 C37A C39A 114.9(7) . . ?
O14 C37A C38A 114.4(9) . . ?
C39A C37A C38A 119.8(11) . . ?
O14 C37B C39B 107.1(15) . . ?
O14 C37B C38B 109.4(13) . . ?
C39B C37B C38B 120.6(17) . . ?
Ti1 O1 Ti2 105.93(8) . . ?
Ti1 O1 Ti3 107.06(8) . . ?
Ti2 O1 Ti3 147.01(9) . . ?
C1 O2 Ti2 130.93(16) . . ?
C1 O3 Ti3 131.17(16) . . ?
C7 O4 Ti2 127.40(17) . . ?
C7 O5 Ti1 127.30(16) . . ?
C13 O6 Ti1 127.26(16) . . ?
C13 O7 Ti3 127.40(16) . . ?
C19 O8 Ti1 173.0(3) . . ?
C22 O9 Ti1 136.0(2) . . ?
C22 O9 Ti2 124.4(2) . . ?
Ti1 O9 Ti2 99.46(7) . . ?
C25 O10 Ti2 143.1(2) . . ?
C28 O11 Ti2 141.9(3) . . ?
C31 O12 Ti1 129.3(2) . . ?
C31 O12 Ti3 130.6(2) . . ?
Ti1 O12 Ti3 100.12(8) . . ?
C34 O13 Ti3 155.9(3) . . ?
C37A O14 C37B 18.7(9) . . ?
C37A O14 Ti3 144.3(5) . . ?
C37B O14 Ti3 145.3(10) . . ?
O8 Ti1 O1 178.51(9) . . ?
O8 Ti1 O12 102.06(9) . . ?
O1 Ti1 O12 76.89(7) . . ?
O8 Ti1 O9 103.68(9) . . ?
O1 Ti1 O9 77.40(7) . . ?
O12 Ti1 O9 154.24(8) . . ?
O8 Ti1 O6 92.53(8) . . ?
O1 Ti1 O6 86.40(7) . . ?
O12 Ti1 O6 88.40(8) . . ?
O9 Ti1 O6 91.53(8) . . ?
O8 Ti1 O5 93.94(8) . . ?
O1 Ti1 O5 87.13(7) . . ?
O12 Ti1 O5 90.28(8) . . ?
O9 Ti1 O5 86.91(8) . . ?
O6 Ti1 O5 173.53(7) . . ?
O8 Ti1 Ti2 144.11(8) . . ?
O1 Ti1 Ti2 37.05(5) . . ?
O12 Ti1 Ti2 113.66(5) . . ?
O9 Ti1 Ti2 40.59(5) . . ?
O6 Ti1 Ti2 91.82(6) . . ?
O5 Ti1 Ti2 82.91(6) . . ?
O8 Ti1 Ti3 142.26(8) . . ?
O1 Ti1 Ti3 36.57(5) . . ?
O12 Ti1 Ti3 40.64(5) . . ?
O9 Ti1 Ti3 113.84(5) . . ?
O6 Ti1 Ti3 82.79(5) . . ?
O5 Ti1 Ti3 92.09(6) . . ?
Ti2 Ti1 Ti3 73.615(17) . . ?
O10 Ti2 O11 99.58(10) . . ?
O10 Ti2 O1 97.79(8) . . ?
O11 Ti2 O1 162.27(9) . . ?
O10 Ti2 O9 95.47(9) . . ?
O11 Ti2 O9 104.98(9) . . ?
O1 Ti2 O9 76.74(7) . . ?
O10 Ti2 O2 93.50(9) . . ?
O11 Ti2 O2 91.65(8) . . ?
O1 Ti2 O2 83.77(7) . . ?
O9 Ti2 O2 159.46(7) . . ?
O10 Ti2 O4 177.23(9) . . ?
O11 Ti2 O4 83.06(9) . . ?
O1 Ti2 O4 79.62(7) . . ?
O9 Ti2 O4 82.99(7) . . ?
O2 Ti2 O4 87.22(7) . . ?
O10 Ti2 Ti1 101.75(7) . . ?
O11 Ti2 Ti1 140.18(7) . . ?
O1 Ti2 Ti1 37.02(5) . . ?
O9 Ti2 Ti1 39.96(5) . . ?
O2 Ti2 Ti1 119.93(5) . . ?
O4 Ti2 Ti1 75.59(5) . . ?
O14 Ti3 O13 99.86(10) . . ?
O14 Ti3 O1 98.66(9) . . ?
O13 Ti3 O1 161.48(9) . . ?
O14 Ti3 O12 95.78(9) . . ?
O13 Ti3 O12 103.05(9) . . ?
O1 Ti3 O12 75.30(7) . . ?
O14 Ti3 O3 91.92(9) . . ?
O13 Ti3 O3 95.20(9) . . ?
O1 Ti3 O3 83.85(7) . . ?
O12 Ti3 O3 158.62(7) . . ?
O14 Ti3 O7 176.68(8) . . ?
O13 Ti3 O7 83.38(8) . . ?
O1 Ti3 O7 78.09(7) . . ?
O12 Ti3 O7 84.12(7) . . ?
O3 Ti3 O7 87.07(7) . . ?
O14 Ti3 Ti1 102.92(7) . . ?
O13 Ti3 Ti1 137.20(7) . . ?
O1 Ti3 Ti1 36.38(5) . . ?
O12 Ti3 Ti1 39.24(5) . . ?
O3 Ti3 Ti1 119.50(5) . . ?
O7 Ti3 Ti1 74.91(5) . . ?
C4 N1 C5 115.8(3) . . ?
C10 N2 C11 116.3(3) . . ?
C17 N3 C16 116.0(3) . . ?
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
C1 O3 1.250(3) . ?
C1 O2 1.263(3) . ?
C1 C2 1.496(3) . ?
C2 C6 1.378(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.379(4) . ?
C4 N1 1.320(4) . ?
C5 N1 1.330(5) . ?
C5 C6 1.375(4) . ?
C7 O4 1.247(3) . ?
C7 O5 1.271(3) . ?
C7 C8 1.499(4) . ?
C8 C9 1.369(5) . ?
C8 C12 1.382(5) . ?
C9 C10 1.397(5) . ?
C10 N2 1.317(6) . ?
C11 N2 1.328(6) . ?
C11 C12 1.374(5) . ?
C13 O7 1.244(3) . ?
C13 O6 1.273(3) . ?
C13 C14 1.499(3) . ?
C14 C15 1.380(4) . ?
C14 C18 1.383(4) . ?
C15 C16 1.370(4) . ?
C16 N3 1.331(4) . ?
C17 N3 1.326(5) . ?
C17 C18 1.373(4) . ?
C19 O8 1.401(4) . ?
C19 C20 1.402(7) . ?
C19 C21 1.469(7) . ?
C22 C23 1.409(6) . ?
C22 C24 1.446(5) . ?
C22 O9 1.452(4) . ?
C25 O10 1.397(3) . ?
C25 C27 1.448(6) . ?
C25 C26 1.450(6) . ?
C28 O11 1.394(5) . ?
C28 C29 1.457(7) . ?
C28 C30 1.501(7) . ?
C31 C33 1.326(6) . ?
C31 C32 1.437(6) . ?
C31 O12 1.450(4) . ?
C34 C36 1.380(7) . ?
C34 O13 1.381(5) . ?
C34 C35 1.479(8) . ?
C37A O14 1.370(10) . ?
C37A C39A 1.456(9) . ?
C37A C38A 1.476(9) . ?
C37B O14 1.45(2) . ?
C37B C39B 1.463(10) . ?
C37B C38B 1.470(10) . ?
O1 Ti1 1.9052(16) . ?
O1 Ti2 1.9064(16) . ?
O1 Ti3 1.9140(16) . ?
O2 Ti2 2.0623(18) . ?
O3 Ti3 2.0723(18) . ?
O4 Ti2 2.2253(18) . ?
O5 Ti1 2.0149(18) . ?
O6 Ti1 2.0098(17) . ?
O7 Ti3 2.2453(18) . ?
O8 Ti1 1.7709(18) . ?
O9 Ti1 1.9810(19) . ?
O9 Ti2 2.0069(18) . ?
O10 Ti2 1.7846(19) . ?
O11 Ti2 1.7895(19) . ?
O12 Ti1 1.973(2) . ?
O12 Ti3 2.0321(19) . ?
O13 Ti3 1.780(2) . ?
O14 Ti3 1.773(2) . ?
Ti1 Ti2 3.0427(8) . ?
Ti1 Ti3 3.0712(7) . ?
