#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305578.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_4305578
loop_
_publ_author_name
'Grigory B. Nikiforov'
'Herbert W. Roesky'
'Thomas Schulz'
'Dietmar Stalke'
'M. Witt'
_publ_contact_author             'Prof. Dr. Dietmar Stalke'
_publ_contact_author_email       dstalke@chemie.uni-goettingen.de
_publ_section_title
;
On the Quest for New Mixed-Metal μ-Oxo-bridged Complexes: Synthesis of
Compounds Containing Transition Metal-Oxygen-Main Group Metal Motifs
M-O-M1 (M = Ti, Zr; M1= Al, Ga) without Cyclopentadienyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6435
_journal_page_last               6443
_journal_paper_doi               10.1021/ic800567g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H65 Al N2 O Ti'
_chemical_formula_weight         796.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.312(4)
_cell_length_b                   23.545(5)
_cell_length_c                   21.309(4)
_cell_measurement_reflns_used    13306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.25
_cell_volume                     9085(3)
_computing_cell_refinement       'SAINT V7.23A'
_computing_data_collection       'APEX2 v2.0-2'
_computing_data_reduction        'SAINT V7.23A'
_computing_molecular_graphics    'XP in SHELXTL ver. 6.12'
_computing_publication_material  'XP in SHELXTL ver. 6.12'
_computing_structure_refinement  'SHELXL in SHELXTL ver. 6.12'
_computing_structure_solution    'SHELXS in SHELXTL ver. 6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            77407
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         18557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                12916
_reflns_number_total             18557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800567g-file003_1.cif
_cod_data_source_block           Nikifurovti
_cod_database_code               4305578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34043(2) 0.734639(17) 0.815978(19) 0.02324(11) Uani 1 1 d . . .
Ti2 Ti 0.13573(2) 0.380848(19) 0.74910(2) 0.02854(11) Uani 1 1 d . . .
Al1 Al 0.41949(3) 0.85910(3) 0.79413(3) 0.02137(15) Uani 1 1 d . . .
Al2 Al 0.21457(3) 0.30132(3) 0.87082(3) 0.02271(15) Uani 1 1 d . . .
O1 O 0.35450(8) 0.80694(6) 0.80279(7) 0.0251(3) Uani 1 1 d . . .
O2 O 0.15156(8) 0.34153(7) 0.81941(7) 0.0287(4) Uani 1 1 d . . .
N1 N 0.43620(9) 0.90568(8) 0.86767(9) 0.0227(4) Uani 1 1 d . . .
N2 N 0.37901(9) 0.91616(8) 0.73636(9) 0.0226(4) Uani 1 1 d . . .
N3 N 0.19254(10) 0.22247(8) 0.86149(8) 0.0237(4) Uani 1 1 d . . .
N4 N 0.19542(10) 0.30842(8) 0.95533(9) 0.0246(4) Uani 1 1 d . . .
C1 C 0.51360(12) 0.83260(11) 0.77180(12) 0.0315(5) Uani 1 1 d . . .
H1A H 0.5394 0.8097 0.8067 0.047 Uiso 1 1 calc R . .
H1B H 0.5442 0.8654 0.7643 0.047 Uiso 1 1 calc R . .
H1C H 0.5044 0.8094 0.7332 0.047 Uiso 1 1 calc R . .
C2 C 0.31591(13) 0.31963(11) 0.85868(12) 0.0331(6) Uani 1 1 d . . .
H2A H 0.3241 0.3606 0.8640 0.050 Uiso 1 1 calc R . .
H2B H 0.3236 0.3083 0.8159 0.050 Uiso 1 1 calc R . .
H2C H 0.3507 0.2991 0.8901 0.050 Uiso 1 1 calc R . .
C5 C 0.41441(14) 0.69299(11) 0.76417(13) 0.0367(6) Uani 1 1 d . . .
H5A H 0.3966 0.6952 0.7180 0.044 Uiso 1 1 calc R . .
H5B H 0.4641 0.7105 0.7729 0.044 Uiso 1 1 calc R . .
C6 C 0.38023(13) 0.72076(11) 0.91451(11) 0.0320(6) Uani 1 1 d . . .
H6A H 0.4222 0.6940 0.9227 0.038 Uiso 1 1 calc R . .
H6B H 0.3899 0.7560 0.9398 0.038 Uiso 1 1 calc R . .
C7 C 0.22864(12) 0.72114(11) 0.77346(11) 0.0304(5) Uani 1 1 d . . .
H7A H 0.2086 0.6889 0.7954 0.037 Uiso 1 1 calc R . .
H7B H 0.1996 0.7552 0.7812 0.037 Uiso 1 1 calc R . .
C8 C 0.18965(14) 0.45936(11) 0.77237(13) 0.0371(6) Uani 1 1 d . . .
H8A H 0.2333 0.4546 0.8055 0.044 Uiso 1 1 calc R . .
H8B H 0.2051 0.4776 0.7346 0.044 Uiso 1 1 calc R . .
C9 C 0.01894(12) 0.38714(11) 0.72340(12) 0.0330(6) Uani 1 1 d . . .
H9A H -0.0041 0.3513 0.7350 0.040 Uiso 1 1 calc R . .
H9B H 0.0004 0.4182 0.7481 0.040 Uiso 1 1 calc R . .
C10 C 0.17568(15) 0.32990(13) 0.67993(12) 0.0417(7) Uani 1 1 d . . .
H10A H 0.2104 0.3002 0.6988 0.050 Uiso 1 1 calc R . .
H10B H 0.1355 0.3127 0.6497 0.050 Uiso 1 1 calc R . .
C11 C 0.43197(12) 0.88545(10) 0.93171(10) 0.0253(5) Uani 1 1 d . . .
C12 C 0.49192(13) 0.85724(10) 0.96669(11) 0.0290(5) Uani 1 1 d . . .
C13 C 0.48460(14) 0.83803(11) 1.02716(12) 0.0354(6) Uani 1 1 d . . .
H13A H 0.5250 0.8192 1.0516 0.043 Uiso 1 1 calc R . .
C14 C 0.42035(15) 0.84555(11) 1.05260(12) 0.0397(6) Uani 1 1 d . . .
H14A H 0.4167 0.8324 1.0942 0.048 Uiso 1 1 calc R . .
C15 C 0.36112(14) 0.87254(11) 1.01669(12) 0.0351(6) Uani 1 1 d . . .
H15A H 0.3165 0.8772 1.0339 0.042 Uiso 1 1 calc R . .
C16 C 0.36537(13) 0.89296(10) 0.95602(11) 0.0282(5) Uani 1 1 d . . .
C21 C 0.32388(13) 0.90735(10) 0.68056(11) 0.0270(5) Uani 1 1 d . . .
C22 C 0.24950(13) 0.92032(10) 0.68432(12) 0.0310(5) Uani 1 1 d . . .
C23 C 0.19794(15) 0.91376(11) 0.62990(13) 0.0405(7) Uani 1 1 d . . .
H23A H 0.1475 0.9218 0.6318 0.049 Uiso 1 1 calc R . .
C24 C 0.21773(16) 0.89605(12) 0.57387(14) 0.0469(7) Uani 1 1 d . . .
H24A H 0.1816 0.8929 0.5371 0.056 Uiso 1 1 calc R . .
C25 C 0.29013(17) 0.88288(12) 0.57095(13) 0.0443(7) Uani 1 1 d . . .
H25A H 0.3033 0.8698 0.5320 0.053 Uiso 1 1 calc R . .
C26 C 0.34509(14) 0.88814(11) 0.62356(12) 0.0338(6) Uani 1 1 d . . .
C31 C 0.17554(12) 0.19781(10) 0.79853(11) 0.0265(5) Uani 1 1 d . . .
C32 C 0.10173(13) 0.19710(10) 0.76883(11) 0.0297(5) Uani 1 1 d . . .
C33 C 0.08717(14) 0.17246(11) 0.70910(12) 0.0362(6) Uani 1 1 d . . .
H33A H 0.0379 0.1717 0.6876 0.043 Uiso 1 1 calc R . .
C34 C 0.14283(15) 0.14907(11) 0.68019(12) 0.0394(6) Uani 1 1 d . . .
H34A H 0.1312 0.1315 0.6398 0.047 Uiso 1 1 calc R . .
C35 C 0.21470(14) 0.15105(10) 0.70939(12) 0.0338(6) Uani 1 1 d . . .
H35A H 0.2525 0.1352 0.6887 0.041 Uiso 1 1 calc R . .
C36 C 0.23328(13) 0.17600(10) 0.76912(11) 0.0273(5) Uani 1 1 d . . .
C41 C 0.17038(12) 0.36081(10) 0.98116(11) 0.0264(5) Uani 1 1 d . . .
C42 C 0.22105(13) 0.40331(11) 1.00363(11) 0.0312(5) Uani 1 1 d . . .
C43 C 0.19530(14) 0.45131(11) 1.03184(12) 0.0351(6) Uani 1 1 d . . .
H43A H 0.2291 0.4803 1.0480 0.042 Uiso 1 1 calc R . .
C44 C 0.12138(14) 0.45717(11) 1.03651(12) 0.0350(6) Uani 1 1 d . . .
H44A H 0.1045 0.4898 1.0562 0.042 Uiso 1 1 calc R . .
C45 C 0.07206(13) 0.41556(11) 1.01255(11) 0.0325(6) Uani 1 1 d . . .
H45A H 0.0212 0.4204 1.0154 0.039 Uiso 1 1 calc R . .
C46 C 0.09479(12) 0.36682(10) 0.98431(11) 0.0276(5) Uani 1 1 d . . .
C51 C 0.41687(13) 0.63336(11) 0.78588(13) 0.0334(6) Uani 1 1 d . . .
C52 C 0.36736(14) 0.59287(12) 0.75714(14) 0.0416(7) Uani 1 1 d . . .
H52A H 0.3339 0.6027 0.7203 0.050 Uiso 1 1 calc R . .
C53 C 0.36642(16) 0.53805(13) 0.78198(17) 0.0533(8) Uani 1 1 d . . .
H53A H 0.3325 0.5108 0.7617 0.064 Uiso 1 1 calc R . .
C54 C 0.41408(17) 0.52319(13) 0.83542(17) 0.0537(8) Uani 1 1 d . . .
H54A H 0.4126 0.4860 0.8526 0.064 Uiso 1 1 calc R . .
C55 C 0.46364(16) 0.56219(13) 0.86378(16) 0.0503(8) Uani 1 1 d . . .
H55A H 0.4969 0.5520 0.9006 0.060 Uiso 1 1 calc R . .
C56 C 0.46577(13) 0.61621(11) 0.83928(14) 0.0397(6) Uani 1 1 d . . .
H56A H 0.5013 0.6425 0.8591 0.048 Uiso 1 1 calc R . .
C61 C 0.30804(14) 0.69507(11) 0.91746(11) 0.0307(5) Uani 1 1 d . . .
C62 C 0.29372(14) 0.63778(11) 0.90090(12) 0.0352(6) Uani 1 1 d . . .
H62A H 0.3333 0.6136 0.8941 0.042 Uiso 1 1 calc R . .
C63 C 0.22266(15) 0.61640(12) 0.89440(12) 0.0409(7) Uani 1 1 d . . .
H63A H 0.2140 0.5776 0.8836 0.049 Uiso 1 1 calc R . .
C64 C 0.16458(16) 0.65072(14) 0.90341(13) 0.0485(8) Uani 1 1 d . . .
H64A H 0.1158 0.6359 0.8982 0.058 Uiso 1 1 calc R . .
C65 C 0.17724(16) 0.70687(14) 0.92002(13) 0.0483(7) Uani 1 1 d . . .
H65A H 0.1371 0.7305 0.9270 0.058 Uiso 1 1 calc R . .
C66 C 0.24771(15) 0.72905(12) 0.92656(12) 0.0375(6) Uani 1 1 d . . .
H66A H 0.2554 0.7680 0.9374 0.045 Uiso 1 1 calc R . .
C71 C 0.21642(12) 0.70928(11) 0.70434(11) 0.0280(5) Uani 1 1 d . . .
C72 C 0.22390(13) 0.75172(11) 0.65979(11) 0.0312(5) Uani 1 1 d . . .
H72A H 0.2387 0.7888 0.6739 0.037 Uiso 1 1 calc R . .
C73 C 0.21002(14) 0.74032(12) 0.59547(12) 0.0392(6) Uani 1 1 d . . .
H73A H 0.2146 0.7699 0.5660 0.047 Uiso 1 1 calc R . .
C74 C 0.18983(14) 0.68726(13) 0.57363(13) 0.0409(7) Uani 1 1 d . . .
H74A H 0.1802 0.6801 0.5293 0.049 Uiso 1 1 calc R . .
C75 C 0.18354(14) 0.64409(12) 0.61646(14) 0.0415(7) Uani 1 1 d . . .
H75A H 0.1704 0.6069 0.6017 0.050 Uiso 1 1 calc R . .
C76 C 0.19654(13) 0.65524(11) 0.68145(13) 0.0359(6) Uani 1 1 d . . .
H76A H 0.1917 0.6254 0.7106 0.043 Uiso 1 1 calc R . .
C81 C 0.13094(13) 0.49190(10) 0.79618(12) 0.0304(5) Uani 1 1 d . . .
C82 C 0.08839(14) 0.53100(11) 0.75773(12) 0.0350(6) Uani 1 1 d . . .
H82A H 0.1010 0.5398 0.7172 0.042 Uiso 1 1 calc R . .
C83 C 0.02835(15) 0.55715(11) 0.77719(13) 0.0393(6) Uani 1 1 d . . .
H83A H -0.0002 0.5834 0.7499 0.047 Uiso 1 1 calc R . .
C84 C 0.00946(15) 0.54546(11) 0.83614(13) 0.0404(6) Uani 1 1 d . . .
H84A H -0.0320 0.5635 0.8496 0.049 Uiso 1 1 calc R . .
C85 C 0.05122(14) 0.50742(11) 0.87529(13) 0.0366(6) Uani 1 1 d . . .
H85A H 0.0385 0.4993 0.9160 0.044 Uiso 1 1 calc R . .
C86 C 0.11141(13) 0.48084(10) 0.85618(12) 0.0311(5) Uani 1 1 d . . .
H86A H 0.1398 0.4548 0.8839 0.037 Uiso 1 1 calc R . .
C91 C -0.00410(12) 0.39809(11) 0.65498(12) 0.0345(6) Uani 1 1 d . . .
C92 C -0.01252(14) 0.35352(13) 0.61049(13) 0.0417(7) Uani 1 1 d . . .
H92A H -0.0063 0.3154 0.6250 0.050 Uiso 1 1 calc R . .
C93 C -0.02955(15) 0.36399(14) 0.54627(14) 0.0487(7) Uani 1 1 d . . .
H93A H -0.0340 0.3332 0.5172 0.058 Uiso 1 1 calc R . .
C94 C -0.04012(15) 0.41879(14) 0.52399(14) 0.0501(8) Uani 1 1 d . . .
H94A H -0.0513 0.4259 0.4797 0.060 Uiso 1 1 calc R . .
C95 C -0.03433(15) 0.46319(14) 0.56669(14) 0.0467(7) Uani 1 1 d . . .
H95A H -0.0427 0.5010 0.5519 0.056 Uiso 1 1 calc R . .
C96 C -0.01640(13) 0.45276(12) 0.63109(13) 0.0384(6) Uani 1 1 d . . .
H96A H -0.0124 0.4839 0.6598 0.046 Uiso 1 1 calc R . .
C101 C 0.21326(14) 0.37690(12) 0.65147(12) 0.0373(6) Uani 1 1 d . . .
C102 C 0.17462(14) 0.41402(12) 0.60654(12) 0.0388(6) Uani 1 1 d . . .
H10C H 0.1249 0.4057 0.5893 0.047 Uiso 1 1 calc R . .
C103 C 0.20767(15) 0.46216(13) 0.58709(14) 0.0467(7) Uani 1 1 d . . .
H10D H 0.1804 0.4868 0.5569 0.056 Uiso 1 1 calc R . .
C104 C 0.28036(16) 0.47505(14) 0.61111(16) 0.0520(8) Uani 1 1 d . . .
H10E H 0.3027 0.5087 0.5983 0.062 Uiso 1 1 calc R . .
C105 C 0.32013(15) 0.43802(14) 0.65409(15) 0.0507(8) Uani 1 1 d . . .
H10F H 0.3703 0.4460 0.6700 0.061 Uiso 1 1 calc R . .
C106 C 0.28743(14) 0.39008(13) 0.67373(13) 0.0429(7) Uani 1 1 d . . .
H10G H 0.3156 0.3652 0.7030 0.052 Uiso 1 1 calc R . .
C111 C 0.50023(14) 0.99116(11) 0.91530(12) 0.0335(6) Uani 1 1 d . . .
H11A H 0.4727 0.9870 0.9511 0.050 Uiso 1 1 calc R . .
H11B H 0.5021 1.0314 0.9037 0.050 Uiso 1 1 calc R . .
H11C H 0.5506 0.9768 0.9274 0.050 Uiso 1 1 calc R . .
C112 C 0.46234(11) 0.95787(10) 0.85949(11) 0.0247(5) Uani 1 1 d . . .
C113 C 0.45477(12) 0.98434(10) 0.80009(11) 0.0255(5) Uani 1 1 d . . .
H11D H 0.4845 1.0170 0.7969 0.031 Uiso 1 1 calc R . .
C114 C 0.40813(12) 0.96806(10) 0.74464(11) 0.0249(5) Uani 1 1 d . . .
C115 C 0.38854(14) 1.01257(11) 0.69414(12) 0.0352(6) Uani 1 1 d . . .
H11E H 0.3985 0.9979 0.6532 0.053 Uiso 1 1 calc R . .
H11F H 0.4183 1.0467 0.7052 0.053 Uiso 1 1 calc R . .
H11G H 0.3360 1.0221 0.6911 0.053 Uiso 1 1 calc R . .
C121 C 0.56462(12) 0.84787(11) 0.94256(12) 0.0334(6) Uani 1 1 d . . .
H12A H 0.5616 0.8667 0.9002 0.040 Uiso 1 1 calc R . .
C122 C 0.57906(15) 0.78434(12) 0.93385(14) 0.0447(7) Uani 1 1 d . . .
H12B H 0.5371 0.7675 0.9062 0.067 Uiso 1 1 calc R . .
H12C H 0.5853 0.7654 0.9753 0.067 Uiso 1 1 calc R . .
H12D H 0.6240 0.7796 0.9145 0.067 Uiso 1 1 calc R . .
C123 C 0.62900(14) 0.87480(13) 0.98713(14) 0.0458(7) Uani 1 1 d . . .
H12E H 0.6164 0.9140 0.9966 0.069 Uiso 1 1 calc R . .
H12F H 0.6734 0.8746 0.9666 0.069 Uiso 1 1 calc R . .
H12G H 0.6383 0.8529 1.0267 0.069 Uiso 1 1 calc R . .
C131 C 0.19921(16) 0.27113(12) 1.06374(12) 0.0418(7) Uani 1 1 d . . .
H13B H 0.2234 0.3069 1.0780 0.063 Uiso 1 1 calc R . .
H13C H 0.2248 0.2395 1.0875 0.063 Uiso 1 1 calc R . .
H13D H 0.1476 0.2721 1.0711 0.063 Uiso 1 1 calc R . .
C132 C 0.20185(12) 0.26323(11) 0.99415(11) 0.0297(5) Uani 1 1 d . . .
C133 C 0.20735(13) 0.20781(11) 0.97374(11) 0.0308(5) Uani 1 1 d . . .
H13E H 0.2198 0.1801 1.0060 0.037 Uiso 1 1 calc R . .
C134 C 0.19683(12) 0.18760(10) 0.91127(11) 0.0267(5) Uani 1 1 d . . .
C135 C 0.18816(14) 0.12437(10) 0.90337(12) 0.0355(6) Uani 1 1 d . . .
H13F H 0.1714 0.1155 0.8586 0.053 Uiso 1 1 calc R . .
H13G H 0.1517 0.1106 0.9291 0.053 Uiso 1 1 calc R . .
H13H H 0.2357 0.1058 0.9173 0.053 Uiso 1 1 calc R . .
C161 C 0.29871(12) 0.92211(10) 0.91754(11) 0.0295(5) Uani 1 1 d . . .
H16A H 0.2971 0.9104 0.8722 0.035 Uiso 1 1 calc R . .
C162 C 0.22536(14) 0.90465(13) 0.93798(15) 0.0474(7) Uani 1 1 d . . .
H16B H 0.1845 0.9221 0.9096 0.071 Uiso 1 1 calc R . .
H16C H 0.2241 0.9174 0.9816 0.071 Uiso 1 1 calc R . .
H16D H 0.2204 0.8632 0.9359 0.071 Uiso 1 1 calc R . .
C163 C 0.30464(16) 0.98594(12) 0.92011(16) 0.0520(8) Uani 1 1 d . . .
H16E H 0.3500 0.9979 0.9046 0.078 Uiso 1 1 calc R . .
H16F H 0.3059 0.9988 0.9640 0.078 Uiso 1 1 calc R . .
H16G H 0.2619 1.0027 0.8934 0.078 Uiso 1 1 calc R . .
C221 C 0.22334(13) 0.93782(11) 0.74560(12) 0.0358(6) Uani 1 1 d . . .
H22A H 0.2679 0.9451 0.7778 0.043 Uiso 1 1 calc R . .
C222 C 0.18029(16) 0.88921(13) 0.76971(15) 0.0501(8) Uani 1 1 d . . .
H22B H 0.2135 0.8571 0.7814 0.075 Uiso 1 1 calc R . .
H22C H 0.1405 0.8774 0.7363 0.075 Uiso 1 1 calc R . .
H22D H 0.1591 0.9018 0.8069 0.075 Uiso 1 1 calc R . .
C223 C 0.17617(19) 0.99203(14) 0.73937(18) 0.0649(9) Uani 1 1 d . . .
H22E H 0.2032 1.0226 0.7216 0.097 Uiso 1 1 calc R . .
H22F H 0.1655 1.0033 0.7813 0.097 Uiso 1 1 calc R . .
H22G H 0.1297 0.9848 0.7112 0.097 Uiso 1 1 calc R . .
C261 C 0.42385(15) 0.87180(11) 0.61776(12) 0.0388(6) Uani 1 1 d . . .
H26A H 0.4559 0.8819 0.6584 0.047 Uiso 1 1 calc R . .
C262 C 0.42897(18) 0.80750(12) 0.60801(14) 0.0496(7) Uani 1 1 d . . .
H26B H 0.4084 0.7876 0.6418 0.074 Uiso 1 1 calc R . .
H26C H 0.4808 0.7966 0.6092 0.074 Uiso 1 1 calc R . .
H26D H 0.4010 0.7971 0.5668 0.074 Uiso 1 1 calc R . .
C263 C 0.45288(18) 0.90332(13) 0.56353(13) 0.0509(8) Uani 1 1 d . . .
H26E H 0.4486 0.9444 0.5697 0.076 Uiso 1 1 calc R . .
H26F H 0.4238 0.8924 0.5230 0.076 Uiso 1 1 calc R . .
H26G H 0.5048 0.8934 0.5633 0.076 Uiso 1 1 calc R . .
C321 C 0.03921(12) 0.22257(11) 0.80002(12) 0.0328(6) Uani 1 1 d . . .
H32A H 0.0568 0.2601 0.8184 0.039 Uiso 1 1 calc R . .
C322 C -0.03112(14) 0.23351(12) 0.75243(15) 0.0457(7) Uani 1 1 d . . .
H32B H -0.0183 0.2543 0.7157 0.068 Uiso 1 1 calc R . .
H32C H -0.0659 0.2561 0.7729 0.068 Uiso 1 1 calc R . .
H32D H -0.0540 0.1972 0.7383 0.068 Uiso 1 1 calc R . .
C323 C 0.01771(13) 0.18621(12) 0.85460(13) 0.0388(6) Uani 1 1 d . . .
H32E H -0.0263 0.2024 0.8689 0.058 Uiso 1 1 calc R . .
H32F H 0.0586 0.1859 0.8900 0.058 Uiso 1 1 calc R . .
H32G H 0.0072 0.1473 0.8396 0.058 Uiso 1 1 calc R . .
C361 C 0.31415(13) 0.17822(11) 0.79858(12) 0.0334(6) Uani 1 1 d . . .
H36A H 0.3178 0.2023 0.8376 0.040 Uiso 1 1 calc R . .
C362 C 0.36162(15) 0.20607(13) 0.75352(14) 0.0476(7) Uani 1 1 d . . .
H36B H 0.3399 0.2427 0.7390 0.071 Uiso 1 1 calc R . .
H36C H 0.3635 0.1812 0.7169 0.071 Uiso 1 1 calc R . .
H36D H 0.4117 0.2121 0.7759 0.071 Uiso 1 1 calc R . .
C363 C 0.34496(16) 0.11940(12) 0.81854(15) 0.0500(8) Uani 1 1 d . . .
H36E H 0.3183 0.1039 0.8513 0.075 Uiso 1 1 calc R . .
H36F H 0.3976 0.1226 0.8354 0.075 Uiso 1 1 calc R . .
H36G H 0.3387 0.0941 0.7816 0.075 Uiso 1 1 calc R . .
C421 C 0.30297(13) 0.39857(12) 0.99809(13) 0.0397(6) Uani 1 1 d . . .
H42A H 0.3080 0.3678 0.9667 0.048 Uiso 1 1 calc R . .
C422 C 0.34877(17) 0.38120(16) 1.06034(16) 0.0636(9) Uani 1 1 d . . .
H42B H 0.3314 0.3444 1.0738 0.095 Uiso 1 1 calc R . .
H42C H 0.3437 0.4098 1.0928 0.095 Uiso 1 1 calc R . .
H42D H 0.4008 0.3781 1.0547 0.095 Uiso 1 1 calc R . .
C423 C 0.33252(17) 0.45224(15) 0.97273(18) 0.0654(10) Uani 1 1 d . . .
H42E H 0.3014 0.4630 0.9331 0.098 Uiso 1 1 calc R . .
H42F H 0.3832 0.4458 0.9647 0.098 Uiso 1 1 calc R . .
H42G H 0.3322 0.4828 1.0039 0.098 Uiso 1 1 calc R . .
C461 C 0.03757(12) 0.32327(11) 0.95647(12) 0.0305(5) Uani 1 1 d . . .
H46A H 0.0644 0.2896 0.9427 0.037 Uiso 1 1 calc R . .
C462 C -0.01045(14) 0.34784(12) 0.89809(14) 0.0433(7) Uani 1 1 d . . .
H46B H 0.0211 0.3604 0.8674 0.065 Uiso 1 1 calc R . .
H46C H -0.0385 0.3803 0.9107 0.065 Uiso 1 1 calc R . .
H46D H -0.0447 0.3187 0.8787 0.065 Uiso 1 1 calc R . .
C463 C -0.01107(17) 0.30307(14) 1.00441(15) 0.0523(8) Uani 1 1 d . . .
H46E H 0.0200 0.2861 1.0410 0.078 Uiso 1 1 calc R . .
H46F H -0.0463 0.2747 0.9845 0.078 Uiso 1 1 calc R . .
H46G H -0.0381 0.3355 1.0185 0.078 Uiso 1 1 calc R . .
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'
Al Al 0.0645 0.0514 '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
_geom_angle_publ_flag
O1 Ti1 C5 104.26(9) . . ?
O1 Ti1 C7 103.37(9) . . ?
C5 Ti1 C7 110.98(10) . . ?
O1 Ti1 C6 105.60(9) . . ?
C5 Ti1 C6 106.88(11) . . ?
C7 Ti1 C6 123.91(10) . . ?
O2 Ti2 C10 105.47(9) . . ?
O2 Ti2 C8 104.43(10) . . ?
C10 Ti2 C8 117.43(11) . . ?
O2 Ti2 C9 106.79(9) . . ?
C10 Ti2 C9 107.36(11) . . ?
C8 Ti2 C9 114.46(10) . . ?
O1 Al1 N2 111.19(8) . . ?
O1 Al1 N1 110.42(8) . . ?
N2 Al1 N1 97.23(8) . . ?
O1 Al1 C1 116.23(10) . . ?
N2 Al1 C1 109.95(10) . . ?
N1 Al1 C1 110.19(10) . . ?
O2 Al2 N4 110.50(8) . . ?
O2 Al2 N3 110.68(8) . . ?
N4 Al2 N3 96.84(8) . . ?
O2 Al2 C2 110.37(10) . . ?
N4 Al2 C2 114.80(10) . . ?
N3 Al2 C2 113.00(10) . . ?
Al1 O1 Ti1 145.40(9) . . ?
Al2 O2 Ti2 146.53(10) . . ?
C112 N1 C11 119.41(18) . . ?
C112 N1 Al1 116.04(15) . . ?
C11 N1 Al1 123.98(14) . . ?
C114 N2 C21 116.96(19) . . ?
C114 N2 Al1 116.93(15) . . ?
C21 N2 Al1 125.85(15) . . ?
C134 N3 C31 117.88(19) . . ?
C134 N3 Al2 122.03(16) . . ?
C31 N3 Al2 119.94(15) . . ?
C132 N4 C41 116.32(19) . . ?
C132 N4 Al2 120.32(15) . . ?
C41 N4 Al2 123.31(15) . . ?
C51 C5 Ti1 105.65(16) . . ?
C61 C6 Ti1 85.84(14) . . ?
C71 C7 Ti1 116.28(16) . . ?
C81 C8 Ti2 101.31(15) . . ?
C91 C9 Ti2 113.16(16) . . ?
C101 C10 Ti2 95.26(18) . . ?
C12 C11 C16 121.2(2) . . ?
C12 C11 N1 120.4(2) . . ?
C16 C11 N1 118.3(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C121 118.6(2) . . ?
C11 C12 C121 123.3(2) . . ?
C14 C13 C12 121.9(2) . . ?
C13 C14 C15 119.1(2) . . ?
C14 C15 C16 121.6(2) . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 C161 120.2(2) . . ?
C11 C16 C161 121.8(2) . . ?
C26 C21 C22 120.9(2) . . ?
C26 C21 N2 120.3(2) . . ?
C22 C21 N2 118.8(2) . . ?
C23 C22 C21 118.1(2) . . ?
C23 C22 C221 119.1(2) . . ?
C21 C22 C221 122.7(2) . . ?
C24 C23 C22 121.9(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C25 C26 122.0(3) . . ?
C25 C26 C21 117.6(2) . . ?
C25 C26 C261 119.6(2) . . ?
C21 C26 C261 122.8(2) . . ?
C36 C31 C32 122.2(2) . . ?
C36 C31 N3 119.1(2) . . ?
C32 C31 N3 118.7(2) . . ?
C33 C32 C31 117.3(2) . . ?
C33 C32 C321 120.6(2) . . ?
C31 C32 C321 122.1(2) . . ?
C34 C33 C32 121.5(2) . . ?
C35 C34 C33 120.4(2) . . ?
C34 C35 C36 121.0(2) . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C361 118.7(2) . . ?
C31 C36 C361 123.7(2) . . ?
C42 C41 C46 121.3(2) . . ?
C42 C41 N4 120.4(2) . . ?
C46 C41 N4 118.2(2) . . ?
C43 C42 C41 118.5(2) . . ?
C43 C42 C421 119.5(2) . . ?
C41 C42 C421 122.0(2) . . ?
C44 C43 C42 120.7(2) . . ?
C45 C44 C43 119.9(2) . . ?
C44 C45 C46 121.7(2) . . ?
C45 C46 C41 117.8(2) . . ?
C45 C46 C461 119.5(2) . . ?
C41 C46 C461 122.7(2) . . ?
C52 C51 C56 117.1(3) . . ?
C52 C51 C5 121.7(2) . . ?
C56 C51 C5 121.0(2) . . ?
C51 C52 C53 120.7(3) . . ?
C54 C53 C52 120.5(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 120.5(3) . . ?
C55 C56 C51 121.6(3) . . ?
C66 C61 C62 117.4(2) . . ?
C66 C61 C6 120.4(2) . . ?
C62 C61 C6 121.4(2) . . ?
C63 C62 C61 120.7(3) . . ?
C64 C63 C62 120.6(3) . . ?
C63 C64 C65 119.8(3) . . ?
C64 C65 C66 120.5(3) . . ?
C65 C66 C61 121.0(3) . . ?
C76 C71 C72 117.5(2) . . ?
C76 C71 C7 120.9(2) . . ?
C72 C71 C7 121.6(2) . . ?
C73 C72 C71 120.8(2) . . ?
C74 C73 C72 121.1(3) . . ?
C73 C74 C75 119.5(3) . . ?
C74 C75 C76 119.9(2) . . ?
C71 C76 C75 121.2(2) . . ?
C82 C81 C86 117.6(2) . . ?
C82 C81 C8 121.1(2) . . ?
C86 C81 C8 121.1(2) . . ?
C83 C82 C81 121.4(2) . . ?
C82 C83 C84 120.3(2) . . ?
C85 C84 C83 119.3(2) . . ?
C84 C85 C86 120.8(2) . . ?
C85 C86 C81 120.5(2) . . ?
C96 C91 C92 116.6(2) . . ?
C96 C91 C9 122.0(2) . . ?
C92 C91 C9 121.4(2) . . ?
C93 C92 C91 121.4(3) . . ?
C94 C93 C92 120.5(3) . . ?
C93 C94 C95 119.3(3) . . ?
C94 C95 C96 120.2(3) . . ?
C95 C96 C91 121.9(3) . . ?
C106 C101 C102 117.1(3) . . ?
C106 C101 C10 120.8(3) . . ?
C102 C101 C10 121.7(2) . . ?
C103 C102 C101 121.1(3) . . ?
C102 C103 C104 120.6(3) . . ?
C103 C104 C105 119.1(3) . . ?
C106 C105 C104 120.5(3) . . ?
C105 C106 C101 121.5(3) . . ?
N1 C112 C113 122.5(2) . . ?
N1 C112 C111 120.4(2) . . ?
C113 C112 C111 117.0(2) . . ?
C112 C113 C114 127.3(2) . . ?
N2 C114 C113 122.8(2) . . ?
N2 C114 C115 119.6(2) . . ?
C113 C114 C115 117.5(2) . . ?
C12 C121 C122 111.0(2) . . ?
C12 C121 C123 111.3(2) . . ?
C122 C121 C123 110.3(2) . . ?
N4 C132 C133 123.9(2) . . ?
N4 C132 C131 119.8(2) . . ?
C133 C132 C131 116.2(2) . . ?
C132 C133 C134 127.8(2) . . ?
N3 C134 C133 122.0(2) . . ?
N3 C134 C135 121.8(2) . . ?
C133 C134 C135 116.1(2) . . ?
C163 C161 C16 112.4(2) . . ?
C163 C161 C162 108.6(2) . . ?
C16 C161 C162 113.1(2) . . ?
C22 C221 C222 109.4(2) . . ?
C22 C221 C223 113.4(2) . . ?
C222 C221 C223 110.0(2) . . ?
C26 C261 C262 109.9(2) . . ?
C26 C261 C263 112.3(2) . . ?
C262 C261 C263 109.9(2) . . ?
C32 C321 C322 112.8(2) . . ?
C32 C321 C323 113.7(2) . . ?
C322 C321 C323 107.9(2) . . ?
C36 C361 C363 112.3(2) . . ?
C36 C361 C362 111.3(2) . . ?
C363 C361 C362 109.9(2) . . ?
C423 C421 C422 111.0(3) . . ?
C423 C421 C42 112.1(2) . . ?
C422 C421 C42 112.0(2) . . ?
C46 C461 C462 110.0(2) . . ?
C46 C461 C463 112.7(2) . . ?
C462 C461 C463 109.9(2) . . ?
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 O1 1.7506(16) . ?
Ti1 C5 2.112(3) . ?
Ti1 C7 2.135(2) . ?
Ti1 C6 2.143(2) . ?
Ti2 O2 1.7483(16) . ?
Ti2 C10 2.114(3) . ?
Ti2 C8 2.119(3) . ?
Ti2 C9 2.132(2) . ?
Al1 O1 1.7391(16) . ?
Al1 N2 1.897(2) . ?
Al1 N1 1.8998(19) . ?
Al1 C1 1.957(2) . ?
Al2 O2 1.7468(17) . ?
Al2 N4 1.893(2) . ?
Al2 N3 1.904(2) . ?
Al2 C2 1.959(2) . ?
N1 C112 1.339(3) . ?
N1 C11 1.458(3) . ?
N2 C114 1.334(3) . ?
N2 C21 1.456(3) . ?
N3 C134 1.334(3) . ?
N3 C31 1.452(3) . ?
N4 C132 1.342(3) . ?
N4 C41 1.452(3) . ?
C5 C51 1.477(4) . ?
C6 C61 1.464(3) . ?
C7 C71 1.483(3) . ?
C8 C81 1.471(3) . ?
C9 C91 1.479(3) . ?
C10 C101 1.480(4) . ?
C11 C12 1.399(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.391(3) . ?
C12 C121 1.513(3) . ?
C13 C14 1.378(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.392(3) . ?
C16 C161 1.528(3) . ?
C21 C26 1.404(3) . ?
C21 C22 1.410(3) . ?
C22 C23 1.391(3) . ?
C22 C221 1.514(4) . ?
C23 C24 1.364(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.396(4) . ?
C26 C261 1.515(4) . ?
C31 C36 1.404(3) . ?
C31 C32 1.405(3) . ?
C32 C33 1.388(3) . ?
C32 C321 1.529(3) . ?
C33 C34 1.382(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.397(3) . ?
C36 C361 1.521(3) . ?
C41 C42 1.400(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.395(3) . ?
C42 C421 1.526(3) . ?
C43 C44 1.379(3) . ?
C44 C45 1.378(4) . ?
C45 C46 1.388(3) . ?
C46 C461 1.522(3) . ?
C51 C52 1.393(4) . ?
C51 C56 1.399(4) . ?
C52 C53 1.396(4) . ?
C53 C54 1.373(5) . ?
C54 C55 1.367(4) . ?
C55 C56 1.378(4) . ?
C61 C66 1.401(4) . ?
C61 C62 1.409(3) . ?
C62 C63 1.383(4) . ?
C63 C64 1.372(4) . ?
C64 C65 1.379(4) . ?
C65 C66 1.380(4) . ?
C71 C76 1.392(3) . ?
C71 C72 1.399(3) . ?
C72 C73 1.383(4) . ?
C73 C74 1.365(4) . ?
C74 C75 1.382(4) . ?
C75 C76 1.395(4) . ?
C81 C82 1.391(3) . ?
C81 C86 1.402(3) . ?
C82 C83 1.377(4) . ?
C83 C84 1.379(4) . ?
C84 C85 1.376(4) . ?
C85 C86 1.380(3) . ?
C91 C96 1.390(4) . ?
C91 C92 1.407(4) . ?
C92 C93 1.380(4) . ?
C93 C94 1.378(4) . ?
C94 C95 1.379(4) . ?
C95 C96 1.385(4) . ?
C101 C106 1.405(4) . ?
C101 C102 1.407(4) . ?
C102 C103 1.378(4) . ?
C103 C104 1.387(4) . ?
C104 C105 1.390(4) . ?
C105 C106 1.372(4) . ?
C111 C112 1.505(3) . ?
C112 C113 1.399(3) . ?
C113 C114 1.404(3) . ?
C114 C115 1.507(3) . ?
C121 C122 1.535(4) . ?
C121 C123 1.536(3) . ?
C131 C132 1.502(3) . ?
C132 C133 1.384(3) . ?
C133 C134 1.400(3) . ?
C134 C135 1.504(3) . ?
C161 C163 1.507(4) . ?
C161 C162 1.529(3) . ?
C221 C222 1.522(4) . ?
C221 C223 1.536(4) . ?
C261 C262 1.533(4) . ?
C261 C263 1.533(4) . ?
C321 C322 1.538(3) . ?
C321 C323 1.542(4) . ?
C361 C363 1.532(4) . ?
C361 C362 1.535(4) . ?
C421 C423 1.506(4) . ?
C421 C422 1.516(4) . ?
C461 C462 1.526(3) . ?
C461 C463 1.528(4) . ?
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
N2 Al1 O1 Ti1 146.74(16) . . . . ?
N1 Al1 O1 Ti1 -106.50(17) . . . . ?
C1 Al1 O1 Ti1 19.9(2) . . . . ?
C5 Ti1 O1 Al1 -38.2(2) . . . . ?
C7 Ti1 O1 Al1 -154.28(17) . . . . ?
C6 Ti1 O1 Al1 74.29(19) . . . . ?
N4 Al2 O2 Ti2 149.71(17) . . . . ?
N3 Al2 O2 Ti2 -104.21(18) . . . . ?
C2 Al2 O2 Ti2 21.6(2) . . . . ?
C10 Ti2 O2 Al2 47.7(2) . . . . ?
C8 Ti2 O2 Al2 -76.7(2) . . . . ?
C9 Ti2 O2 Al2 161.71(18) . . . . ?
O1 Al1 N1 C112 -156.46(15) . . . . ?
N2 Al1 N1 C112 -40.60(16) . . . . ?
C1 Al1 N1 C112 73.80(18) . . . . ?
O1 Al1 N1 C11 32.22(18) . . . . ?
N2 Al1 N1 C11 148.08(16) . . . . ?
C1 Al1 N1 C11 -97.52(18) . . . . ?
O1 Al1 N2 C114 152.19(15) . . . . ?
N1 Al1 N2 C114 36.95(17) . . . . ?
C1 Al1 N2 C114 -77.64(18) . . . . ?
O1 Al1 N2 C21 -33.77(19) . . . . ?
N1 Al1 N2 C21 -149.01(17) . . . . ?
C1 Al1 N2 C21 96.40(19) . . . . ?
O2 Al2 N3 C134 -139.15(16) . . . . ?
N4 Al2 N3 C134 -24.18(18) . . . . ?
C2 Al2 N3 C134 96.48(19) . . . . ?
O2 Al2 N3 C31 45.37(17) . . . . ?
N4 Al2 N3 C31 160.34(16) . . . . ?
C2 Al2 N3 C31 -79.00(18) . . . . ?
O2 Al2 N4 C132 141.03(16) . . . . ?
N3 Al2 N4 C132 25.90(18) . . . . ?
C2 Al2 N4 C132 -93.37(19) . . . . ?
O2 Al2 N4 C41 -36.25(19) . . . . ?
N3 Al2 N4 C41 -151.37(17) . . . . ?
C2 Al2 N4 C41 89.35(19) . . . . ?
O1 Ti1 C5 C51 167.16(16) . . . . ?
C7 Ti1 C5 C51 -82.17(19) . . . . ?
C6 Ti1 C5 C51 55.62(19) . . . . ?
O1 Ti1 C6 C61 127.42(14) . . . . ?
C5 Ti1 C6 C61 -121.97(16) . . . . ?
C7 Ti1 C6 C61 8.9(2) . . . . ?
O1 Ti1 C7 C71 85.09(19) . . . . ?
C5 Ti1 C7 C71 -26.2(2) . . . . ?
C6 Ti1 C7 C71 -155.39(17) . . . . ?
O2 Ti2 C8 C81 -88.06(18) . . . . ?
C10 Ti2 C8 C81 155.60(16) . . . . ?
C9 Ti2 C8 C81 28.3(2) . . . . ?
O2 Ti2 C9 C91 -156.99(18) . . . . ?
C10 Ti2 C9 C91 -44.3(2) . . . . ?
C8 Ti2 C9 C91 88.0(2) . . . . ?
O2 Ti2 C10 C101 -136.38(16) . . . . ?
C8 Ti2 C10 C101 -20.6(2) . . . . ?
C9 Ti2 C10 C101 110.02(17) . . . . ?
C112 N1 C11 C12 -89.1(3) . . . . ?
Al1 N1 C11 C12 81.9(2) . . . . ?
C112 N1 C11 C16 93.5(2) . . . . ?
Al1 N1 C11 C16 -95.5(2) . . . . ?
C16 C11 C12 C13 -1.7(3) . . . . ?
N1 C11 C12 C13 -179.0(2) . . . . ?
C16 C11 C12 C121 179.8(2) . . . . ?
N1 C11 C12 C121 2.4(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C121 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C14 C15 C16 C161 179.5(2) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
N1 C11 C16 C15 178.7(2) . . . . ?
C12 C11 C16 C161 -178.1(2) . . . . ?
N1 C11 C16 C161 -0.8(3) . . . . ?
C114 N2 C21 C26 91.8(3) . . . . ?
Al1 N2 C21 C26 -82.3(2) . . . . ?
C114 N2 C21 C22 -86.1(3) . . . . ?
Al1 N2 C21 C22 99.9(2) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
N2 C21 C22 C23 177.6(2) . . . . ?
C26 C21 C22 C221 176.3(2) . . . . ?
N2 C21 C22 C221 -5.9(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C221 C22 C23 C24 -177.5(2) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C24 C25 C26 C261 178.8(2) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
N2 C21 C26 C25 -177.3(2) . . . . ?
C22 C21 C26 C261 -177.9(2) . . . . ?
N2 C21 C26 C261 4.3(4) . . . . ?
C134 N3 C31 C36 -85.8(3) . . . . ?
Al2 N3 C31 C36 89.9(2) . . . . ?
C134 N3 C31 C32 94.8(3) . . . . ?
Al2 N3 C31 C32 -89.5(2) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
N3 C31 C32 C33 -179.0(2) . . . . ?
C36 C31 C32 C321 -178.0(2) . . . . ?
N3 C31 C32 C321 1.4(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C321 C32 C33 C34 -179.8(2) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C34 C35 C36 C361 -178.6(2) . . . . ?
C32 C31 C36 C35 -2.5(3) . . . . ?
N3 C31 C36 C35 178.1(2) . . . . ?
C32 C31 C36 C361 177.4(2) . . . . ?
N3 C31 C36 C361 -2.0(3) . . . . ?
C132 N4 C41 C42 100.3(3) . . . . ?
Al2 N4 C41 C42 -82.3(2) . . . . ?
C132 N4 C41 C46 -78.1(3) . . . . ?
Al2 N4 C41 C46 99.3(2) . . . . ?
C46 C41 C42 C43 2.5(4) . . . . ?
N4 C41 C42 C43 -175.8(2) . . . . ?
C46 C41 C42 C421 -177.4(2) . . . . ?
N4 C41 C42 C421 4.2(3) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C421 C42 C43 C44 178.9(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C44 C45 C46 C461 -177.7(2) . . . . ?
C42 C41 C46 C45 -2.2(3) . . . . ?
N4 C41 C46 C45 176.2(2) . . . . ?
C42 C41 C46 C461 175.9(2) . . . . ?
N4 C41 C46 C461 -5.7(3) . . . . ?
Ti1 C5 C51 C52 88.6(3) . . . . ?
Ti1 C5 C51 C56 -86.7(2) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
C5 C51 C52 C53 -174.2(2) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -1.1(4) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
C52 C51 C56 C55 -2.0(4) . . . . ?
C5 C51 C56 C55 173.4(2) . . . . ?
Ti1 C6 C61 C66 -85.0(2) . . . . ?
Ti1 C6 C61 C62 84.3(2) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
C6 C61 C62 C63 -169.9(2) . . . . ?
C61 C62 C63 C64 0.6(4) . . . . ?
C62 C63 C64 C65 -1.0(4) . . . . ?
C63 C64 C65 C66 1.1(4) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C62 C61 C66 C65 0.6(4) . . . . ?
C6 C61 C66 C65 170.2(2) . . . . ?
Ti1 C7 C71 C76 108.3(2) . . . . ?
Ti1 C7 C71 C72 -72.1(3) . . . . ?
C76 C71 C72 C73 1.7(3) . . . . ?
C7 C71 C72 C73 -177.9(2) . . . . ?
C71 C72 C73 C74 -1.1(4) . . . . ?
C72 C73 C74 C75 -0.4(4) . . . . ?
C73 C74 C75 C76 1.1(4) . . . . ?
C72 C71 C76 C75 -0.9(3) . . . . ?
C7 C71 C76 C75 178.7(2) . . . . ?
C74 C75 C76 C71 -0.5(4) . . . . ?
Ti2 C8 C81 C82 -99.4(2) . . . . ?
Ti2 C8 C81 C86 74.6(2) . . . . ?
C86 C81 C82 C83 -1.2(4) . . . . ?
C8 C81 C82 C83 173.0(2) . . . . ?
C81 C82 C83 C84 0.7(4) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C83 C84 C85 C86 -0.2(4) . . . . ?
C84 C85 C86 C81 -0.4(4) . . . . ?
C82 C81 C86 C85 1.1(4) . . . . ?
C8 C81 C86 C85 -173.2(2) . . . . ?
Ti2 C9 C91 C96 -93.8(3) . . . . ?
Ti2 C9 C91 C92 84.3(3) . . . . ?
C96 C91 C92 C93 2.2(4) . . . . ?
C9 C91 C92 C93 -175.9(2) . . . . ?
C91 C92 C93 C94 -1.2(4) . . . . ?
C92 C93 C94 C95 -0.7(4) . . . . ?
C93 C94 C95 C96 1.5(4) . . . . ?
C94 C95 C96 C91 -0.3(4) . . . . ?
C92 C91 C96 C95 -1.5(4) . . . . ?
C9 C91 C96 C95 176.7(2) . . . . ?
Ti2 C10 C101 C106 90.7(2) . . . . ?
Ti2 C10 C101 C102 -82.0(2) . . . . ?
C106 C101 C102 C103 -2.2(4) . . . . ?
C10 C101 C102 C103 170.8(3) . . . . ?
C101 C102 C103 C104 0.5(4) . . . . ?
C102 C103 C104 C105 1.4(4) . . . . ?
C103 C104 C105 C106 -1.6(4) . . . . ?
C104 C105 C106 C101 -0.2(4) . . . . ?
C102 C101 C106 C105 2.1(4) . . . . ?
C10 C101 C106 C105 -171.0(3) . . . . ?
C11 N1 C112 C113 -167.2(2) . . . . ?
Al1 N1 C112 C113 21.1(3) . . . . ?
C11 N1 C112 C111 11.5(3) . . . . ?
Al1 N1 C112 C111 -160.20(17) . . . . ?
N1 C112 C113 C114 14.3(4) . . . . ?
C111 C112 C113 C114 -164.5(2) . . . . ?
C21 N2 C114 C113 171.9(2) . . . . ?
Al1 N2 C114 C113 -13.5(3) . . . . ?
C21 N2 C114 C115 -5.6(3) . . . . ?
Al1 N2 C114 C115 169.00(16) . . . . ?
C112 C113 C114 N2 -18.9(4) . . . . ?
C112 C113 C114 C115 158.7(2) . . . . ?
C13 C12 C121 C122 65.9(3) . . . . ?
C11 C12 C121 C122 -115.6(3) . . . . ?
C13 C12 C121 C123 -57.4(3) . . . . ?
C11 C12 C121 C123 121.2(3) . . . . ?
C41 N4 C132 C133 163.8(2) . . . . ?
Al2 N4 C132 C133 -13.7(3) . . . . ?
C41 N4 C132 C131 -12.9(3) . . . . ?
Al2 N4 C132 C131 169.67(18) . . . . ?
N4 C132 C133 C134 -10.0(4) . . . . ?
C131 C132 C133 C134 166.8(2) . . . . ?
C31 N3 C134 C133 -175.1(2) . . . . ?
Al2 N3 C134 C133 9.4(3) . . . . ?
C31 N3 C134 C135 2.9(3) . . . . ?
Al2 N3 C134 C135 -172.67(16) . . . . ?
C132 C133 C134 N3 12.4(4) . . . . ?
C132 C133 C134 C135 -165.7(2) . . . . ?
C15 C16 C161 C163 99.6(3) . . . . ?
C11 C16 C161 C163 -81.0(3) . . . . ?
C15 C16 C161 C162 -23.9(3) . . . . ?
C11 C16 C161 C162 155.6(2) . . . . ?
C23 C22 C221 C222 69.7(3) . . . . ?
C21 C22 C221 C222 -106.8(3) . . . . ?
C23 C22 C221 C223 -53.5(3) . . . . ?
C21 C22 C221 C223 130.0(3) . . . . ?
C25 C26 C261 C262 -67.5(3) . . . . ?
C21 C26 C261 C262 110.9(3) . . . . ?
C25 C26 C261 C263 55.1(3) . . . . ?
C21 C26 C261 C263 -126.4(3) . . . . ?
C33 C32 C321 C322 -17.1(3) . . . . ?
C31 C32 C321 C322 162.5(2) . . . . ?
C33 C32 C321 C323 106.2(3) . . . . ?
C31 C32 C321 C323 -74.3(3) . . . . ?
C35 C36 C361 C363 -69.8(3) . . . . ?
C31 C36 C361 C363 110.3(3) . . . . ?
C35 C36 C361 C362 53.9(3) . . . . ?
C31 C36 C361 C362 -126.0(3) . . . . ?
C43 C42 C421 C423 -47.3(3) . . . . ?
C41 C42 C421 C423 132.7(3) . . . . ?
C43 C42 C421 C422 78.3(3) . . . . ?
C41 C42 C421 C422 -101.8(3) . . . . ?
C45 C46 C461 C462 68.3(3) . . . . ?
C41 C46 C461 C462 -109.8(3) . . . . ?
C45 C46 C461 C463 -54.7(3) . . . . ?
C41 C46 C461 C463 127.3(3) . . . . ?
