#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:13:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180252 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/38/7113802.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_7113802
loop_
_publ_author_name
'Albrecht, Markus'
'Janser, Ingo'
'Meyer, Sebastian'
'Weis, Patrick'
'Fröhlich, Roland'
_publ_section_title
;
 A metallosupramolecular tetrahedron with a huge internal cavity
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2854
_journal_page_last               2855
_journal_paper_doi               10.1039/b309495b
_journal_year                    2003
_chemical_formula_sum            'C225 H257 K8 N39 O47 Ti4'
_chemical_formula_weight         4764.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 123.79(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.628(1)
_cell_length_b                   32.922(1)
_cell_length_c                   26.300(1)
_cell_measurement_temperature    198(2)
_cell_volume                     25638(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44276
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.992
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         16324
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      2.047
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1288
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3235
_refine_ls_wR_factor_ref         0.3515
_reflns_number_gt                9559
_reflns_number_total             16324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309495b.txt
_cod_data_source_block           fro2276
_cod_original_cell_volume        25637.6(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113802
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
K1 K 0.01201(9) 0.24219(8) 1.04683(12) 0.0718(8) Uani 1 1 d .
K2 K 0.19216(9) 0.48216(9) 1.39936(12) 0.0756(8) Uani 1 1 d .
Ti1 Ti 0.01828(7) 0.18354(5) 0.93887(8) 0.0527(6) Uani 1 1 d .
Ti2 Ti 0.28602(6) 0.54402(5) 1.47144(8) 0.0476(5) Uani 1 1 d .
N1 N 0.0017(3) 0.4656(2) 1.0684(4) 0.049(2) Uani 1 1 d .
N2 N 0.1687(3) 0.2519(2) 1.3915(3) 0.048(2) Uani 1 1 d .
O11 O -0.0076(2) 0.23800(19) 0.9238(3) 0.0532(17) Uani 1 1 d .
O12 O -0.0256(2) 0.17984(19) 0.8520(3) 0.0541(18) Uani 1 1 d .
C11 C -0.0422(3) 0.2454(3) 0.8654(4) 0.046(2) Uani 1 1 d .
C12 C -0.0514(4) 0.2137(3) 0.8250(4) 0.050(3) Uani 1 1 d .
C13 C -0.0850(4) 0.2182(3) 0.7637(5) 0.061(3) Uani 1 1 d .
H13 H -0.0913 0.1971 0.7353 0.073 Uiso 1 1 calc R
C14 C -0.1092(4) 0.2541(4) 0.7446(5) 0.065(3) Uani 1 1 d .
H14 H -0.1327 0.2571 0.7026 0.078 Uiso 1 1 calc R
C15 C -0.1007(4) 0.2849(3) 0.7835(5) 0.060(3) Uani 1 1 d .
H15 H -0.1181 0.3091 0.7686 0.072 Uiso 1 1 calc R
C16 C -0.0665(3) 0.2815(3) 0.8454(4) 0.045(2) Uani 1 1 d .
C17 C -0.0548(4) 0.3134(3) 0.8914(5) 0.054(3) Uani 1 1 d .
H17 H -0.0303 0.3078 0.9321 0.065 Uiso 1 1 calc R
N18 N -0.0742(3) 0.3471(3) 0.8820(4) 0.059(2) Uani 1 1 d .
C19 C -0.0558(3) 0.3745(3) 0.9324(5) 0.049(3) Uani 1 1 d .
C20 C -0.0778(3) 0.4119(3) 0.9231(4) 0.044(2) Uani 1 1 d .
H20 H -0.1055 0.4170 0.8850 0.052 Uiso 1 1 calc R
C21 C -0.0602(3) 0.4410(3) 0.9678(4) 0.046(2) Uani 1 1 d .
H21 H -0.0757 0.4661 0.9603 0.055 Uiso 1 1 calc R
C22 C -0.0204(3) 0.4346(3) 1.0232(5) 0.047(2) Uani 1 1 d .
C23 C -0.0002(4) 0.3961(3) 1.0342(5) 0.060(3) Uani 1 1 d .
H23 H 0.0262 0.3903 1.0734 0.072 Uiso 1 1 calc R
C24 C -0.0175(4) 0.3670(3) 0.9901(5) 0.066(3) Uani 1 1 d .
H24 H -0.0032 0.3412 0.9989 0.079 Uiso 1 1 calc R
O31 O 0.2514(2) 0.5250(2) 1.3855(3) 0.0499(17) Uani 1 1 d .
O32 O 0.3338(2) 0.5402(2) 1.4573(3) 0.0529(17) Uani 1 1 d .
C31 C 0.2762(3) 0.5173(3) 1.3626(4) 0.050(3) Uani 1 1 d .
C32 C 0.3221(3) 0.5259(3) 1.4035(5) 0.053(3) Uani 1 1 d .
C33 C 0.3510(4) 0.5177(4) 1.3836(5) 0.064(3) Uani 1 1 d .
H33 H 0.3825 0.5225 1.4107 0.077 Uiso 1 1 calc R
C34 C 0.3344(4) 0.5029(4) 1.3254(5) 0.072(3) Uani 1 1 d .
H34 H 0.3542 0.4981 1.3127 0.086 Uiso 1 1 calc R
C35 C 0.2885(4) 0.4950(4) 1.2860(5) 0.072(3) Uani 1 1 d .
H35 H 0.2772 0.4847 1.2462 0.087 Uiso 1 1 calc R
C36 C 0.2586(3) 0.5021(3) 1.3039(4) 0.051(3) Uani 1 1 d .
C37 C 0.2106(3) 0.4955(3) 1.2649(4) 0.050(3) Uani 1 1 d .
H37 H 0.1930 0.5044 1.2796 0.060 Uiso 1 1 calc R
N38 N 0.1898(3) 0.4788(3) 1.2126(4) 0.060(2) Uani 1 1 d .
C39 C 0.1427(3) 0.4741(3) 1.1801(4) 0.044(2) Uani 1 1 d .
C40 C 0.1210(3) 0.4611(3) 1.1189(4) 0.051(3) Uani 1 1 d .
H40 H 0.1385 0.4538 1.1032 0.061 Uiso 1 1 calc R
C41 C 0.0744(3) 0.4588(3) 1.0818(4) 0.048(3) Uani 1 1 d .
H41 H 0.0598 0.4515 1.0399 0.057 Uiso 1 1 calc R
C42 C 0.0493(3) 0.4672(3) 1.1055(4) 0.041(2) Uani 1 1 d .
C43 C 0.0714(4) 0.4784(3) 1.1665(5) 0.060(3) Uani 1 1 d .
H43 H 0.0543 0.4843 1.1833 0.072 Uiso 1 1 calc R
C44 C 0.1180(3) 0.4810(3) 1.2033(5) 0.056(3) Uani 1 1 d .
H44 H 0.1326 0.4877 1.2453 0.067 Uiso 1 1 calc R
O51 O -0.2281(2) 0.55551(19) 1.0402(3) 0.0474(16) Uani 1 1 d .
O52 O -0.2843(2) 0.60290(19) 1.0377(3) 0.0508(17) Uani 1 1 d .
C51 C -0.2138(4) 0.5940(3) 1.0556(4) 0.051(3) Uani 1 1 d .
C52 C -0.2458(4) 0.6206(3) 1.0528(4) 0.049(3) Uani 1 1 d .
C53 C -0.2361(4) 0.6615(3) 1.0665(5) 0.062(3) Uani 1 1 d .
H53 H -0.2579 0.6796 1.0640 0.075 Uiso 1 1 calc R
C54 C -0.1934(4) 0.6752(3) 1.0840(5) 0.069(3) Uani 1 1 d .
H54 H -0.1856 0.7028 1.0957 0.083 Uiso 1 1 calc R
C55 C -0.1621(4) 0.6498(3) 1.0850(5) 0.061(3) Uani 1 1 d .
H55 H -0.1339 0.6605 1.0954 0.073 Uiso 1 1 calc R
C56 C -0.1715(3) 0.6089(3) 1.0709(4) 0.047(2) Uani 1 1 d .
C57 C -0.1419(4) 0.5804(3) 1.0692(4) 0.052(3) Uani 1 1 d .
H57 H -0.1539 0.5546 1.0517 0.062 Uiso 1 1 calc R
N58 N -0.1006(3) 0.5872(2) 1.0896(4) 0.053(2) Uani 1 1 d .
C59 C -0.0756(3) 0.5549(3) 1.0862(4) 0.046(2) Uani 1 1 d .
C60 C -0.0370(3) 0.5653(3) 1.0893(4) 0.049(3) Uani 1 1 d .
H60 H -0.0278 0.5929 1.0950 0.059 Uiso 1 1 calc R
C61 C -0.0109(3) 0.5355(3) 1.0843(4) 0.047(2) Uani 1 1 d .
H61 H 0.0160 0.5431 1.0874 0.056 Uiso 1 1 calc R
C62 C -0.0238(3) 0.4955(3) 1.0751(4) 0.045(2) Uani 1 1 d .
C63 C -0.0615(4) 0.4848(3) 1.0740(5) 0.057(3) Uani 1 1 d .
H63 H -0.0700 0.4571 1.0695 0.068 Uiso 1 1 calc R
C64 C -0.0872(4) 0.5134(3) 1.0792(5) 0.062(3) Uani 1 1 d .
H64 H -0.1132 0.5051 1.0782 0.074 Uiso 1 1 calc R
O71 O 0.0677(2) 0.20217(19) 1.0206(3) 0.0499(17) Uani 1 1 d .
O72 O 0.0670(3) 0.1902(2) 0.9253(3) 0.0589(19) Uani 1 1 d .
C71 C 0.1040(4) 0.2146(3) 1.0233(5) 0.049(3) Uani 1 1 d .
C72 C 0.1036(4) 0.2093(3) 0.9709(5) 0.049(3) Uani 1 1 d .
C73 C 0.1390(4) 0.2223(3) 0.9674(5) 0.063(3) Uani 1 1 d .
H73 H 0.1386 0.2180 0.9314 0.075 Uiso 1 1 calc R
C74 C 0.1754(4) 0.2419(4) 1.0183(5) 0.067(3) Uani 1 1 d .
H74 H 0.1989 0.2530 1.0157 0.080 Uiso 1 1 calc R
C75 C 0.1777(4) 0.2453(3) 1.0732(5) 0.061(3) Uani 1 1 d .
H75 H 0.2040 0.2564 1.1085 0.073 Uiso 1 1 calc R
C76 C 0.1417(4) 0.2326(3) 1.0760(5) 0.053(3) Uani 1 1 d .
C77 C 0.1419(4) 0.2346(3) 1.1316(4) 0.050(3) Uani 1 1 d .
H77 H 0.1190 0.2204 1.1324 0.060 Uiso 1 1 calc R
N78 N 0.1711(3) 0.2542(3) 1.1790(4) 0.058(2) Uani 1 1 d .
C79 C 0.1682(4) 0.2535(3) 1.2311(5) 0.054(3) Uani 1 1 d .
C80 C 0.1299(4) 0.2433(4) 1.2283(5) 0.073(4) Uani 1 1 d .
H80 H 0.1031 0.2367 1.1901 0.088 Uiso 1 1 calc R
C81 C 0.1300(4) 0.2425(4) 1.2822(5) 0.068(3) Uani 1 1 d .
H81 H 0.1032 0.2352 1.2798 0.081 Uiso 1 1 calc R
C82 C 0.1689(3) 0.2521(3) 1.3387(4) 0.043(2) Uani 1 1 d .
C83 C 0.2058(3) 0.2628(3) 1.3386(4) 0.053(3) Uani 1 1 d .
H83 H 0.2328 0.2698 1.3764 0.063 Uiso 1 1 calc R
C84 C 0.2058(3) 0.2640(3) 1.2865(4) 0.051(3) Uani 1 1 d .
H84 H 0.2323 0.2724 1.2890 0.062 Uiso 1 1 calc R
O91 O 0.2806(2) 0.48822(18) 1.4942(3) 0.0467(16) Uani 1 1 d .
O92 O 0.3257(2) 0.5466(2) 1.5601(3) 0.0559(18) Uani 1 1 d .
C91 C 0.2997(3) 0.4814(3) 1.5537(4) 0.042(2) Uani 1 1 d .
C92 C 0.3246(3) 0.5142(3) 1.5918(5) 0.050(3) Uani 1 1 d .
C93 C 0.3455(4) 0.5130(4) 1.6531(5) 0.065(3) Uani 1 1 d .
H93 H 0.3623 0.5356 1.6777 0.078 Uiso 1 1 calc R
C94 C 0.3418(4) 0.4779(4) 1.6791(5) 0.078(4) Uani 1 1 d .
H94 H 0.3566 0.4761 1.7223 0.093 Uiso 1 1 calc R
C95 C 0.3160(4) 0.4447(3) 1.6417(5) 0.067(3) Uani 1 1 d .
H95 H 0.3126 0.4212 1.6597 0.081 Uiso 1 1 calc R
C96 C 0.2960(3) 0.4462(3) 1.5795(4) 0.047(2) Uani 1 1 d .
C97 C 0.2705(3) 0.4119(3) 1.5411(4) 0.049(3) Uani 1 1 d .
H97 H 0.2619 0.4126 1.4998 0.058 Uiso 1 1 calc R
N98 N 0.2588(3) 0.3813(3) 1.5575(3) 0.050(2) Uani 1 1 d .
C99 C 0.2328(3) 0.3505(3) 1.5135(4) 0.048(3) Uani 1 1 d .
C100 C 0.2325(3) 0.3116(3) 1.5352(4) 0.051(3) Uani 1 1 d .
H100 H 0.2474 0.3074 1.5780 0.061 Uiso 1 1 calc R
C101 C 0.2111(3) 0.2790(3) 1.4957(4) 0.050(3) Uani 1 1 d .
H101 H 0.2120 0.2528 1.5114 0.060 Uiso 1 1 calc R
C102 C 0.1883(3) 0.2851(3) 1.4324(4) 0.046(2) Uani 1 1 d .
C103 C 0.1851(3) 0.3242(3) 1.4111(4) 0.055(3) Uani 1 1 d .
H103 H 0.1676 0.3291 1.3683 0.066 Uiso 1 1 calc R
C104 C 0.2068(4) 0.3563(3) 1.4508(5) 0.058(3) Uani 1 1 d .
H104 H 0.2039 0.3828 1.4348 0.069 Uiso 1 1 calc R
O111 O 0.0164(2) 0.16953(19) 1.5258(3) 0.0514(17) Uani 1 1 d .
O112 O -0.0291(2) 0.12471(19) 1.5505(3) 0.0565(18) Uani 1 1 d .
C111 C 0.0115(4) 0.1306(3) 1.5064(5) 0.056(3) Uani 1 1 d .
C112 C -0.0142(4) 0.1061(3) 1.5188(5) 0.062(3) Uani 1 1 d .
C113 C -0.0214(4) 0.0658(3) 1.5000(6) 0.075(4) Uani 1 1 d .
H113 H -0.0374 0.0484 1.5104 0.090 Uiso 1 1 calc R
C114 C -0.0056(5) 0.0512(4) 1.4664(6) 0.089(4) Uani 1 1 d .
H114 H -0.0126 0.0241 1.4512 0.107 Uiso 1 1 calc R
C115 C 0.0199(5) 0.0751(4) 1.4547(6) 0.088(4) Uani 1 1 d .
H115 H 0.0325 0.0637 1.4343 0.106 Uiso 1 1 calc R
C116 C 0.0280(4) 0.1159(3) 1.4722(5) 0.063(3) Uani 1 1 d .
C117 C 0.0541(4) 0.1441(3) 1.4598(5) 0.058(3) Uani 1 1 d .
H117 H 0.0618 0.1700 1.4790 0.070 Uiso 1 1 calc R
N118 N 0.0668(3) 0.1348(2) 1.4238(4) 0.054(2) Uani 1 1 d .
C119 C 0.0916(3) 0.1662(3) 1.4159(5) 0.052(3) Uani 1 1 d .
C120 C 0.1190(3) 0.1539(3) 1.3970(4) 0.053(3) Uani 1 1 d .
H120 H 0.1203 0.1260 1.3891 0.064 Uiso 1 1 calc R
C121 C 0.1446(3) 0.1815(3) 1.3894(4) 0.054(3) Uani 1 1 d .
H121 H 0.1634 0.1724 1.3766 0.065 Uiso 1 1 calc R
C122 C 0.1431(3) 0.2227(3) 1.4004(4) 0.048(3) Uani 1 1 d .
C123 C 0.1136(4) 0.2352(3) 1.4169(5) 0.063(3) Uani 1 1 d .
H123 H 0.1109 0.2633 1.4225 0.076 Uiso 1 1 calc R
C124 C 0.0888(4) 0.2077(3) 1.4251(5) 0.060(3) Uani 1 1 d .
H124 H 0.0695 0.2168 1.4371 0.072 Uiso 1 1 calc R
K3 K 0.37944(9) 0.61316(8) 1.50398(12) 0.0810(9) Uani 1 1 d .
K4 K 0.46313(11) 0.63056(10) 1.66638(12) 0.1040(13) Uani 1 1 d .
O131 O 0.0638(3) 0.3028(3) 1.0668(4) 0.081(2) Uani 1 1 d D
C132 C 0.0958(4) 0.3236(4) 1.0746(6) 0.083(4) Uani 1 1 d D
H132 H 0.1163 0.3341 1.1145 0.099 Uiso 1 1 calc R
N133 N 0.1037(3) 0.3323(3) 1.0335(4) 0.074(3) Uani 1 1 d D
C134 C 0.0762(4) 0.3169(4) 0.9722(5) 0.083(4) Uani 1 1 d D
H13A H 0.0532 0.2986 0.9688 0.125 Uiso 1 1 calc R
H13B H 0.0952 0.3019 0.9624 0.125 Uiso 1 1 calc R
H13C H 0.0615 0.3395 0.9436 0.125 Uiso 1 1 calc R
C135 C 0.1433(5) 0.3558(5) 1.0482(7) 0.119(5) Uani 1 1 d D
H13D H 0.1616 0.3621 1.0920 0.179 Uiso 1 1 calc R
H13E H 0.1336 0.3811 1.0247 0.179 Uiso 1 1 calc R
H13F H 0.1614 0.3399 1.0377 0.179 Uiso 1 1 calc R
O141 O 0.0431(4) 0.1856(4) 1.1334(5) 0.114(3) Uani 1 1 d .
C142 C 0.0648(6) 0.1525(6) 1.1368(8) 0.122(6) Uani 1 1 d .
H142 H 0.0737 0.1494 1.1091 0.146 Uiso 1 1 calc R
N143 N 0.0746(6) 0.1238(5) 1.1761(7) 0.137(6) Uani 1 1 d .
C144 C 0.0622(11) 0.1277(8) 1.2184(10) 0.255(17) Uani 1 1 d .
H14A H 0.0355 0.1451 1.2010 0.383 Uiso 1 1 calc R
H14B H 0.0872 0.1399 1.2563 0.383 Uiso 1 1 calc R
H14C H 0.0554 0.1008 1.2273 0.383 Uiso 1 1 calc R
C145 C 0.0985(7) 0.0889(7) 1.1711(9) 0.181(9) Uani 1 1 d .
H14D H 0.1297 0.0967 1.1868 0.271 Uiso 1 1 calc R
H14E H 0.0831 0.0809 1.1281 0.271 Uiso 1 1 calc R
H14F H 0.0986 0.0661 1.1950 0.271 Uiso 1 1 calc R
O151 O -0.0767(5) 0.2616(5) 0.9803(7) 0.177(5) Uiso 1 1 d D
C152 C -0.1022(7) 0.2412(6) 0.9298(9) 0.172(8) Uiso 1 1 d D
H152 H -0.0904 0.2163 0.9263 0.206 Uiso 1 1 calc R
N153 N -0.1427(7) 0.2517(7) 0.8831(9) 0.224(9) Uiso 1 1 d D
C154 C -0.1658(9) 0.2290(8) 0.8257(10) 0.250(14) Uiso 1 1 d D
H15A H -0.1453 0.2254 0.8121 0.375 Uiso 1 1 calc R
H15B H -0.1926 0.2441 0.7945 0.375 Uiso 1 1 calc R
H15C H -0.1749 0.2024 0.8319 0.375 Uiso 1 1 calc R
C155 C -0.1610(10) 0.2892(8) 0.8899(13) 0.285(16) Uiso 1 1 d D
H15D H -0.1589 0.3107 0.8659 0.427 Uiso 1 1 calc R
H15E H -0.1438 0.2971 0.9331 0.427 Uiso 1 1 calc R
H15F H -0.1928 0.2851 0.8753 0.427 Uiso 1 1 calc R
O161 O 0.1235(3) 0.5220(3) 1.3195(4) 0.085(3) Uani 1 1 d .
C162 C 0.0942(6) 0.5499(5) 1.2932(6) 0.094(4) Uani 1 1 d .
H162 H 0.0669 0.5465 1.2911 0.113 Uiso 1 1 calc R
N163 N 0.0977(4) 0.5814(4) 1.2698(5) 0.083(3) Uani 1 1 d .
C164 C 0.1401(6) 0.5905(5) 1.2772(7) 0.111(5) Uani 1 1 d .
H16A H 0.1528 0.6155 1.3012 0.166 Uiso 1 1 calc R
H16B H 0.1351 0.5942 1.2369 0.166 Uiso 1 1 calc R
H16C H 0.1613 0.5680 1.2985 0.166 Uiso 1 1 calc R
C165 C 0.0622(6) 0.6126(5) 1.2424(8) 0.138(6) Uani 1 1 d .
H16D H 0.0358 0.6028 1.2412 0.206 Uiso 1 1 calc R
H16E H 0.0536 0.6184 1.2006 0.206 Uiso 1 1 calc R
H16F H 0.0736 0.6375 1.2669 0.206 Uiso 1 1 calc R
O171 O 0.1753(3) 0.4570(3) 1.4753(5) 0.095(3) Uani 1 1 d .
C172 C 0.1800(5) 0.4442(6) 1.5218(8) 0.111(6) Uani 1 1 d .
H172 H 0.1710 0.4169 1.5208 0.133 Uiso 1 1 calc R
N173 N 0.1961(4) 0.4637(4) 1.5728(6) 0.092(3) Uani 1 1 d .
C174 C 0.2018(6) 0.4433(6) 1.6240(8) 0.132(6) Uani 1 1 d .
H17A H 0.1860 0.4582 1.6390 0.198 Uiso 1 1 calc R
H17B H 0.2341 0.4418 1.6565 0.198 Uiso 1 1 calc R
H17C H 0.1894 0.4158 1.6121 0.198 Uiso 1 1 calc R
C175 C 0.2127(5) 0.5046(5) 1.5789(7) 0.106(5) Uani 1 1 d .
H17D H 0.2458 0.5044 1.6045 0.158 Uiso 1 1 calc R
H17E H 0.2014 0.5217 1.5981 0.158 Uiso 1 1 calc R
H17F H 0.2022 0.5154 1.5384 0.158 Uiso 1 1 calc R
O181 O 0.1920(5) 0.4214(4) 1.3437(6) 0.166(5) Uiso 1 1 d D
C182 C 0.2065(10) 0.4041(12) 1.3139(15) 0.35(2) Uiso 1 1 d D
H182 H 0.2368 0.4090 1.3265 0.425 Uiso 1 1 calc R
N183 N 0.1813(7) 0.3797(7) 1.2663(10) 0.220(9) Uiso 1 1 d D
C184 C 0.1347(7) 0.3732(8) 1.2469(11) 0.209(11) Uiso 1 1 d D
H18A H 0.1318 0.3790 1.2811 0.314 Uiso 1 1 calc R
H18B H 0.1263 0.3449 1.2341 0.314 Uiso 1 1 calc R
H18C H 0.1148 0.3912 1.2126 0.314 Uiso 1 1 calc R
C185 C 0.1987(10) 0.3681(9) 1.2300(13) 0.279(16) Uiso 1 1 d D
H18D H 0.1758 0.3737 1.1868 0.419 Uiso 1 1 calc R
H18E H 0.2059 0.3391 1.2355 0.419 Uiso 1 1 calc R
H18F H 0.2260 0.3838 1.2433 0.419 Uiso 1 1 calc R
O191 O 0.3448(4) 0.6298(3) 1.3847(5) 0.103(3) Uani 1 1 d .
C192 C 0.3059(8) 0.6302(7) 1.3563(9) 0.141(8) Uani 1 1 d .
H192 H 0.2933 0.6249 1.3794 0.169 Uiso 1 1 calc R
N193 N 0.2763(6) 0.6364(5) 1.2991(7) 0.145(6) Uani 1 1 d .
C194 C 0.2878(8) 0.6465(8) 1.2584(9) 0.204(12) Uani 1 1 d .
H19A H 0.2716 0.6711 1.2360 0.305 Uiso 1 1 calc R
H19B H 0.2796 0.6241 1.2294 0.305 Uiso 1 1 calc R
H19C H 0.3204 0.6513 1.2809 0.305 Uiso 1 1 calc R
C195 C 0.2296(8) 0.6365(14) 1.2703(12) 0.37(3) Uani 1 1 d .
H19D H 0.2215 0.6187 1.2926 0.555 Uiso 1 1 calc R
H19E H 0.2151 0.6267 1.2282 0.555 Uiso 1 1 calc R
H19F H 0.2193 0.6642 1.2698 0.555 Uiso 1 1 calc R
O211 O 0.5440(4) 0.5934(3) 1.7444(5) 0.117(3) Uiso 1 1 d D
C212 C 0.5736(5) 0.6020(5) 1.7365(7) 0.123(6) Uiso 1 1 d D
H21A H 0.5941 0.6231 1.7607 0.148 Uiso 1 1 calc R
N213 N 0.5788(5) 0.5837(4) 1.6959(7) 0.139(5) Uiso 1 1 d D
C214 C 0.5552(6) 0.5458(5) 1.6664(8) 0.154(7) Uiso 1 1 d D
H21B H 0.5733 0.5227 1.6918 0.231 Uiso 1 1 calc R
H21C H 0.5507 0.5438 1.6262 0.231 Uiso 1 1 calc R
H21D H 0.5259 0.5456 1.6614 0.231 Uiso 1 1 calc R
C215 C 0.6135(9) 0.6013(9) 1.6909(14) 0.288(16) Uiso 1 1 d D
H21E H 0.6190 0.5838 1.6657 0.432 Uiso 1 1 calc R
H21F H 0.6413 0.6040 1.7318 0.432 Uiso 1 1 calc R
H21G H 0.6037 0.6282 1.6719 0.432 Uiso 1 1 calc R
O301 O 0.4332(4) 0.5584(3) 1.6024(5) 0.114(3) Uiso 1 1 d D
C302 C 0.4234(10) 0.5200(6) 1.5888(10) 0.239(13) Uiso 1 1 d D
H302 H 0.4080 0.5108 1.5476 0.287 Uiso 1 1 calc R
N303 N 0.4354(5) 0.4950(4) 1.6329(7) 0.134(5) Uiso 1 1 d D
C304 C 0.4256(6) 0.4547(5) 1.6434(7) 0.128(6) Uiso 1 1 d D
H30A H 0.3971 0.4453 1.6070 0.192 Uiso 1 1 calc R
H30B H 0.4230 0.4549 1.6786 0.192 Uiso 1 1 calc R
H30C H 0.4501 0.4363 1.6517 0.192 Uiso 1 1 calc R
C305 C 0.4639(16) 0.5181(11) 1.6905(12) 0.48(4) Uiso 1 1 d D
H30D H 0.4659 0.5034 1.7242 0.719 Uiso 1 1 calc R
H30E H 0.4505 0.5449 1.6863 0.719 Uiso 1 1 calc R
H30F H 0.4943 0.5214 1.6990 0.719 Uiso 1 1 calc R
O311 O 0.3703(7) 0.6299(6) 1.6025(9) 0.240(8) Uiso 1 1 d D
C312 C 0.3458(8) 0.6416(8) 1.6209(14) 0.242(13) Uiso 1 1 d D
H312 H 0.3664 0.6535 1.6598 0.290 Uiso 1 1 calc R
N313 N 0.3060(6) 0.6455(5) 1.6130(8) 0.160(6) Uiso 1 1 d D
C314 C 0.2952(10) 0.6881(6) 1.6151(14) 0.270(15) Uiso 1 1 d D
H31A H 0.3160 0.7057 1.6117 0.404 Uiso 1 1 calc R
H31B H 0.2984 0.6935 1.6539 0.404 Uiso 1 1 calc R
H31C H 0.2641 0.6937 1.5810 0.404 Uiso 1 1 calc R
C315 C 0.2721(8) 0.6187(7) 1.6080(12) 0.210(11) Uiso 1 1 d D
H31D H 0.2433 0.6236 1.5692 0.315 Uiso 1 1 calc R
H31E H 0.2688 0.6237 1.6420 0.315 Uiso 1 1 calc R
H31F H 0.2814 0.5904 1.6095 0.315 Uiso 1 1 calc R
O401 O 0.5000 0.6898(4) 1.7500 0.081(3) Uiso 1 2 d S
C402 C 0.5178(9) 0.7235(8) 1.7844(11) 0.081(7) Uiso 0.50 1 d P
H402 H 0.5398 0.7235 1.8273 0.098 Uiso 0.50 1 calc PR
N403 N 0.5000 0.7574(6) 1.7500 0.101(5) Uiso 1 2 d S
C404 C 0.5222(8) 0.7781(7) 1.7990(10) 0.199(10) Uiso 1 1 d .
H40A H 0.5381 0.7598 1.8342 0.298 Uiso 1 1 calc R
H40B H 0.5013 0.7953 1.8027 0.298 Uiso 1 1 calc R
H40C H 0.5441 0.7953 1.7977 0.298 Uiso 1 1 calc R
O411 O -0.1826(7) 0.1446(6) 0.8324(9) 0.241(5) Uiso 1 1 d D
C412 C -0.1677(10) 0.1184(8) 0.8783(12) 0.241(5) Uiso 1 1 d D
H412 H -0.1447 0.0996 0.8866 0.289 Uiso 1 1 calc R
N413 N -0.1841(8) 0.1179(7) 0.9129(10) 0.241(5) Uiso 1 1 d D
C414 C -0.1948(10) 0.1581(7) 0.9254(12) 0.241(5) Uiso 1 1 d D
H41A H -0.1808 0.1790 0.9147 0.361 Uiso 1 1 calc R
H41B H -0.1831 0.1603 0.9690 0.361 Uiso 1 1 calc R
H41C H -0.2276 0.1620 0.9010 0.361 Uiso 1 1 calc R
C415 C -0.1714(9) 0.0834(7) 0.9515(12) 0.241(5) Uiso 1 1 d D
H41D H -0.1963 0.0638 0.9331 0.361 Uiso 1 1 calc R
H41E H -0.1645 0.0918 0.9916 0.361 Uiso 1 1 calc R
H41F H -0.1447 0.0708 0.9564 0.361 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'
K K 0.2009 0.2494 '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
O131 K1 O141 117.4(3) . .
O131 K1 O151 113.4(4) . .
O141 K1 O151 120.0(4) . .
O131 K1 O71 83.6(2) . .
O141 K1 O71 82.2(3) . .
O151 K1 O71 133.9(4) . .
O131 K1 O111 137.0(2) . 2_557
O141 K1 O111 79.1(3) . 2_557
O151 K1 O111 85.1(4) . 2_557
O71 K1 O111 58.3(2) . 2_557
O131 K1 O11 88.0(2) . .
O141 K1 O11 130.3(3) . .
O151 K1 O11 79.6(3) . .
O71 K1 O11 57.52(18) . .
O111 K1 O11 56.15(18) 2_557 .
O131 K1 C152 122.8(4) . .
O141 K1 C152 118.4(4) . .
O151 K1 C152 19.7(4) . .
O71 K1 C152 115.0(4) . .
O111 K1 C152 66.3(4) 2_557 .
O11 K1 C152 64.9(4) . .
O131 K1 Ti1 103.3(2) . .
O141 K1 Ti1 97.0(3) . .
O151 K1 Ti1 100.5(3) . .
O71 K1 Ti1 33.68(14) . .
O111 K1 Ti1 33.77(13) 2_557 .
O11 K1 Ti1 33.46(13) . .
C152 K1 Ti1 81.4(3) . .
O181 K2 O171 106.3(4) . .
O181 K2 O161 104.2(4) . .
O171 K2 O161 106.3(3) . .
O181 K2 O31 94.9(4) . .
O171 K2 O31 144.9(3) . .
O161 K2 O31 94.8(3) . .
O181 K2 O91 102.8(4) . .
O171 K2 O91 87.9(3) . .
O161 K2 O91 144.3(3) . .
O31 K2 O91 59.88(19) . .
O181 K2 O51 152.6(4) . 2_557
O171 K2 O51 93.9(3) . 2_557
O161 K2 O51 87.1(2) . 2_557
O31 K2 O51 58.84(19) . 2_557
O91 K2 O51 58.93(19) . 2_557
O181 K2 Ti2 119.0(3) . .
O171 K2 Ti2 110.1(2) . .
O161 K2 Ti2 110.1(2) . .
O31 K2 Ti2 35.03(13) . .
O91 K2 Ti2 34.92(14) . .
O51 K2 Ti2 34.42(13) 2_557 .
O12 Ti1 O11 80.6(3) . .
O12 Ti1 O112 94.2(3) . 2_557
O11 Ti1 O112 165.3(3) . 2_557
O12 Ti1 O72 90.5(3) . .
O11 Ti1 O72 103.0(3) . .
O112 Ti1 O72 90.8(3) 2_557 .
O12 Ti1 O111 103.7(3) . 2_557
O11 Ti1 O111 87.8(3) . 2_557
O112 Ti1 O111 80.0(3) 2_557 2_557
O72 Ti1 O111 163.6(3) . 2_557
O12 Ti1 O71 163.2(3) . .
O11 Ti1 O71 88.3(3) . .
O112 Ti1 O71 99.5(3) 2_557 .
O72 Ti1 O71 79.6(3) . .
O111 Ti1 O71 88.4(3) 2_557 .
O12 Ti1 K1 127.9(2) . .
O11 Ti1 K1 55.15(19) . .
O112 Ti1 K1 121.2(2) 2_557 .
O72 Ti1 K1 122.6(2) . .
O111 Ti1 K1 54.1(2) 2_557 .
O71 Ti1 K1 51.14(19) . .
O12 Ti1 K4 55.7(2) . 4_547
O11 Ti1 K4 123.5(2) . 4_547
O112 Ti1 K4 62.0(2) 2_557 4_547
O72 Ti1 K4 50.4(2) . 4_547
O111 Ti1 K4 132.5(2) 2_557 4_547
O71 Ti1 K4 123.4(2) . 4_547
K1 Ti1 K4 173.03(10) . 4_547
O12 Ti1 K3 113.2(2) . 4_547
O11 Ti1 K3 150.4(2) . 4_547
O112 Ti1 K3 44.1(2) 2_557 4_547
O72 Ti1 K3 53.1(2) . 4_547
O111 Ti1 K3 112.4(2) 2_557 4_547
O71 Ti1 K3 71.58(19) . 4_547
K1 Ti1 K3 118.90(8) . 4_547
K4 Ti1 K3 58.27(6) 4_547 4_547
O32 Ti2 O92 95.9(3) . .
O32 Ti2 O51 161.7(3) . 2_557
O92 Ti2 O51 100.4(3) . 2_557
O32 Ti2 O52 90.7(3) . 2_557
O92 Ti2 O52 93.3(3) . 2_557
O51 Ti2 O52 80.2(3) 2_557 2_557
O32 Ti2 O91 104.0(3) . .
O92 Ti2 O91 78.7(3) . .
O51 Ti2 O91 87.4(3) 2_557 .
O52 Ti2 O91 163.9(3) 2_557 .
O32 Ti2 O31 79.4(3) . .
O92 Ti2 O31 163.5(3) . .
O51 Ti2 O31 87.0(3) 2_557 .
O52 Ti2 O31 102.5(3) 2_557 .
O91 Ti2 O31 87.0(3) . .
O32 Ti2 K2 122.9(2) . .
O92 Ti2 K2 121.4(2) . .
O51 Ti2 K2 53.77(19) 2_557 .
O52 Ti2 K2 124.4(2) 2_557 .
O91 Ti2 K2 52.32(19) . .
O31 Ti2 K2 52.20(19) . .
O32 Ti2 K3 46.8(2) . .
O92 Ti2 K3 74.7(2) . .
O51 Ti2 K3 130.7(2) 2_557 .
O52 Ti2 K3 51.9(2) 2_557 .
O91 Ti2 K3 136.5(2) . .
O31 Ti2 K3 111.47(19) . .
K2 Ti2 K3 163.56(8) . .
C42 N1 C62 119.6(8) . .
C42 N1 C22 120.0(8) . .
C62 N1 C22 120.4(8) . .
C82 N2 C102 118.6(8) . .
C82 N2 C122 121.6(8) . .
C102 N2 C122 119.0(7) . .
C11 O11 Ti1 115.1(5) . .
C11 O11 K1 139.3(5) . .
Ti1 O11 K1 91.4(2) . .
C12 O12 Ti1 115.6(5) . .
C12 O12 K4 134.6(5) . 4_547
Ti1 O12 K4 92.3(3) . 4_547
O11 C11 C16 124.4(8) . .
O11 C11 C12 114.2(8) . .
C16 C11 C12 121.4(9) . .
O12 C12 C13 126.1(9) . .
O12 C12 C11 114.3(8) . .
C13 C12 C11 119.5(9) . .
C14 C13 C12 118.5(10) . .
C15 C14 C13 122.4(10) . .
C14 C15 C16 120.5(10) . .
C11 C16 C15 117.7(9) . .
C11 C16 C17 117.7(9) . .
C15 C16 C17 124.5(9) . .
N18 C17 C16 126.4(10) . .
C17 N18 C19 117.2(9) . .
C24 C19 C20 117.4(9) . .
C24 C19 N18 124.7(9) . .
C20 C19 N18 117.9(9) . .
C21 C20 C19 121.2(9) . .
C20 C21 C22 120.9(9) . .
C21 C22 C23 117.8(9) . .
C21 C22 N1 122.7(9) . .
C23 C22 N1 119.4(9) . .
C24 C23 C22 121.4(10) . .
C23 C24 C19 120.9(9) . .
C31 O31 Ti2 115.1(6) . .
C31 O31 K2 135.6(6) . .
Ti2 O31 K2 92.8(2) . .
C32 O32 Ti2 116.1(6) . .
C32 O32 K3 122.9(6) . .
Ti2 O32 K3 102.6(3) . .
O31 C31 C36 124.2(9) . .
O31 C31 C32 113.3(9) . .
C36 C31 C32 122.5(10) . .
O32 C32 C31 115.9(9) . .
O32 C32 C33 127.0(9) . .
C31 C32 C33 117.1(10) . .
C34 C33 C32 121.6(10) . .
C33 C34 C35 119.6(10) . .
C34 C35 C36 121.0(10) . .
C31 C36 C35 118.2(10) . .
C31 C36 C37 117.9(9) . .
C35 C36 C37 123.9(10) . .
N38 C37 C36 125.9(10) . .
C37 N38 C39 119.2(9) . .
C44 C39 N38 124.7(9) . .
C44 C39 C40 119.3(9) . .
N38 C39 C40 116.0(8) . .
C41 C40 C39 120.2(9) . .
C42 C41 C40 119.8(9) . .
C41 C42 C43 119.0(9) . .
C41 C42 N1 120.8(8) . .
C43 C42 N1 120.2(9) . .
C44 C43 C42 121.0(10) . .
C39 C44 C43 120.5(9) . .
C51 O51 Ti2 115.0(6) . 2_557
C51 O51 K2 132.2(6) . 2_557
Ti2 O51 K2 91.8(2) 2_557 2_557
C52 O52 Ti2 115.3(5) . 2_557
C52 O52 K3 147.4(6) . 2_557
Ti2 O52 K3 96.7(3) 2_557 2_557
O51 C51 C52 114.3(9) . .
O51 C51 C56 125.6(9) . .
C52 C51 C56 120.1(10) . .
O52 C52 C53 124.5(9) . .
O52 C52 C51 114.5(9) . .
C53 C52 C51 121.0(10) . .
C52 C53 C54 117.8(10) . .
C55 C54 C53 122.1(10) . .
C54 C55 C56 120.6(10) . .
C55 C56 C51 118.4(9) . .
C55 C56 C57 124.9(10) . .
C51 C56 C57 116.6(9) . .
N58 C57 C56 124.8(10) . .
C57 N58 C59 117.4(9) . .
C60 C59 C64 117.4(9) . .
C60 C59 N58 116.9(9) . .
C64 C59 N58 125.7(9) . .
C59 C60 C61 120.8(9) . .
C62 C61 C60 120.8(9) . .
C61 C62 C63 118.6(9) . .
C61 C62 N1 121.0(9) . .
C63 C62 N1 120.5(9) . .
C64 C63 C62 121.5(9) . .
C63 C64 C59 120.8(10) . .
C71 O71 Ti1 114.1(6) . .
C71 O71 K1 131.0(6) . .
Ti1 O71 K1 95.2(3) . .
C72 O72 Ti1 114.0(6) . .
C72 O72 K4 144.1(6) . 4_547
Ti1 O72 K4 97.0(3) . 4_547
C72 O72 K3 83.0(5) . 4_547
Ti1 O72 K3 96.3(2) . 4_547
K4 O72 K3 75.93(18) 4_547 4_547
O71 C71 C72 116.1(10) . .
O71 C71 C76 123.2(9) . .
C72 C71 C76 120.7(10) . .
O71 C71 K3 88.0(5) . 4_547
C72 C71 K3 65.7(6) . 4_547
C76 C71 K3 114.9(6) . 4_547
O72 C72 C71 114.8(10) . .
O72 C72 C73 123.7(9) . .
C71 C72 C73 121.5(11) . .
O72 C72 K3 72.7(5) . 4_547
C71 C72 K3 91.3(6) . 4_547
C73 C72 K3 104.1(7) . 4_547
C72 C73 C74 118.4(10) . .
C73 C74 C75 120.8(11) . .
C76 C75 C74 120.2(11) . .
C75 C76 C71 118.3(9) . .
C75 C76 C77 123.3(11) . .
C71 C76 C77 118.4(10) . .
N78 C77 C76 123.5(10) . .
C77 N78 C79 118.5(9) . .
C84 C79 C80 118.4(9) . .
C84 C79 N78 118.0(10) . .
C80 C79 N78 123.6(10) . .
C79 C80 C81 120.3(10) . .
C82 C81 C80 120.6(10) . .
C83 C82 C81 116.5(9) . .
C83 C82 N2 123.0(9) . .
C81 C82 N2 120.4(9) . .
C82 C83 C84 123.1(9) . .
C79 C84 C83 121.0(10) . .
C91 O91 Ti2 116.1(5) . .
C91 O91 K2 129.6(5) . .
Ti2 O91 K2 92.8(2) . .
C92 O92 Ti2 116.8(6) . .
O91 C91 C96 126.2(8) . .
O91 C91 C92 114.7(9) . .
C96 C91 C92 119.1(8) . .
C93 C92 O92 124.6(10) . .
C93 C92 C91 122.8(10) . .
O92 C92 C91 112.6(8) . .
C92 C93 C94 118.3(10) . .
C93 C94 C95 120.2(10) . .
C96 C95 C94 120.5(11) . .
C95 C96 C91 119.0(9) . .
C95 C96 C97 120.7(10) . .
C91 C96 C97 120.2(8) . .
N98 C97 C96 125.8(9) . .
C97 N98 C99 118.8(8) . .
C104 C99 C100 117.3(9) . .
C104 C99 N98 124.9(9) . .
C100 C99 N98 117.8(8) . .
C101 C100 C99 121.6(9) . .
C100 C101 C102 119.5(9) . .
C103 C102 C101 118.5(9) . .
C103 C102 N2 121.1(8) . .
C101 C102 N2 120.4(9) . .
C104 C103 C102 121.3(9) . .
C103 C104 C99 121.3(9) . .
C111 O111 Ti1 114.6(6) . 2_557
C111 O111 K1 127.9(6) . 2_557
Ti1 O111 K1 92.1(2) 2_557 2_557
C112 O112 Ti1 114.8(6) . 2_557
C112 O112 K3 115.4(6) . 3_445
Ti1 O112 K3 106.6(3) 2_557 3_445
C112 O112 K4 151.3(6) . 3_445
Ti1 O112 K4 85.4(2) 2_557 3_445
K3 O112 K4 74.31(17) 3_445 3_445
O111 C111 C112 115.2(9) . .
O111 C111 C116 123.7(9) . .
C112 C111 C116 120.9(10) . .
O112 C112 C113 126.2(10) . .
O112 C112 C111 114.5(9) . .
C113 C112 C111 119.3(10) . .
C114 C113 C112 120.2(11) . .
C115 C114 C113 120.4(11) . .
C114 C115 C116 121.7(11) . .
C115 C116 C111 117.2(10) . .
C115 C116 C117 125.1(10) . .
C111 C116 C117 117.6(9) . .
N118 C117 C116 122.2(10) . .
C117 N118 C119 115.3(9) . .
C120 C119 C124 118.8(9) . .
C120 C119 N118 117.0(9) . .
C124 C119 N118 124.1(9) . .
C121 C120 C119 121.1(10) . .
C120 C121 C122 120.4(9) . .
C121 C122 C123 118.0(9) . .
C121 C122 N2 121.1(9) . .
C123 C122 N2 120.7(9) . .
C124 C123 C122 121.3(10) . .
C123 C124 C119 120.2(9) . .
O191 K3 O32 83.4(3) . .
O191 K3 O112 98.6(3) . 3
O32 K3 O112 124.3(2) . 3
O191 K3 O311 143.8(5) . .
O32 K3 O311 103.7(5) . .
O112 K3 O311 105.7(4) 3 .
O191 K3 O301 145.4(3) . .
O32 K3 O301 77.7(3) . .
O112 K3 O301 70.0(3) 3 .
O311 K3 O301 69.7(5) . .
O191 K3 O52 84.4(3) . 2_557
O32 K3 O52 57.77(19) . 2_557
O112 K3 O52 176.4(2) 3 2_557
O311 K3 O52 70.7(4) . 2_557
O301 K3 O52 108.6(3) . 2_557
O191 K3 O72 105.2(3) . 4_557
O32 K3 O72 171.4(2) . 4_557
O112 K3 O72 56.4(2) 3 4_557
O311 K3 O72 68.8(4) . 4_557
O301 K3 O72 95.4(3) . 4_557
O52 K3 O72 121.0(2) 2_557 4_557
O191 K3 C72 87.2(3) . 4_557
O32 K3 C72 159.8(3) . 4_557
O112 K3 C72 74.7(2) 3 4_557
O311 K3 C72 74.1(5) . 4_557
O301 K3 C72 118.7(3) . 4_557
O52 K3 C72 103.6(3) 2_557 4_557
O72 K3 C72 24.4(2) 4_557 4_557
O191 K3 C192 18.9(4) . .
O32 K3 C192 75.0(4) . .
O112 K3 C192 117.4(4) 3 .
O311 K3 C192 128.4(6) . .
O301 K3 C192 150.2(5) . .
O52 K3 C192 65.6(4) 2_557 .
O72 K3 C192 112.8(4) 4_557 .
C72 K3 C192 90.6(4) 4_557 .
O191 K3 C71 66.1(3) . 4_557
O32 K3 C71 148.3(2) . 4_557
O112 K3 C71 71.0(2) 3 4_557
O311 K3 C71 96.8(5) . 4_557
O301 K3 C71 132.8(3) . 4_557
O52 K3 C71 108.7(2) 2_557 4_557
O72 K3 C71 39.7(2) 4_557 4_557
C72 K3 C71 23.0(2) 4_557 4_557
C192 K3 C71 73.4(4) . 4_557
O191 K3 K4 150.8(2) . .
O32 K3 K4 123.41(17) . .
O112 K3 K4 58.11(15) 3 .
O311 K3 K4 48.3(4) . .
O301 K3 K4 48.4(2) . .
O52 K3 K4 118.43(16) 2_557 .
O72 K3 K4 48.58(14) 4_557 .
C72 K3 K4 70.6(2) 4_557 .
C192 K3 K4 161.1(4) . .
C71 K3 K4 88.23(18) 4_557 .
O191 K3 Ti2 94.8(2) . .
O32 K3 Ti2 30.61(14) . .
O112 K3 Ti2 149.31(17) 3 .
O311 K3 Ti2 77.7(4) . .
O301 K3 Ti2 83.4(2) . .
O52 K3 Ti2 31.39(13) 2_557 .
O72 K3 Ti2 144.45(16) 4_557 .
C72 K3 Ti2 133.7(2) 4_557 .
C192 K3 Ti2 79.1(4) . .
C71 K3 Ti2 139.5(2) 4_557 .
K4 K3 Ti2 114.20(9) . .
O401 K4 O211 83.0(3) . .
O401 K4 O311 112.4(4) . .
O211 K4 O311 149.8(5) . .
O401 K4 O301 167.3(3) . .
O211 K4 O301 87.8(3) . .
O311 K4 O301 72.2(5) . .
O401 K4 O211 81.9(3) . 2_658
O211 K4 O211 73.8(4) . 2_658
O311 K4 O211 82.5(5) . 2_658
O301 K4 O211 87.2(3) . 2_658
O401 K4 O72 88.5(2) . 4_557
O211 K4 O72 134.1(3) . 4_557
O311 K4 O72 74.1(5) . 4_557
O301 K4 O72 104.1(3) . 4_557
O211 K4 O72 149.2(3) 2_658 4_557
O401 K4 O12 70.69(16) . 4_557
O211 K4 O12 78.2(3) . 4_557
O311 K4 O12 130.7(5) . 4_557
O301 K4 O12 115.9(3) . 4_557
O211 K4 O12 142.8(3) 2_658 4_557
O72 K4 O12 56.6(2) 4_557 4_557
O401 K4 O112 124.16(18) . 3
O211 K4 O112 94.3(3) . 3
O311 K4 O112 97.4(4) . 3
O301 K4 O112 65.1(2) . 3
O211 K4 O112 150.5(3) 2_658 3
O72 K4 O112 54.79(18) 4_557 3
O12 K4 O112 54.40(17) 4_557 3
O401 K4 C402 23.9(4) . 2_658
O211 K4 C402 102.9(5) . 2_658
O311 K4 C402 99.5(6) . 2_658
O301 K4 C402 168.4(5) . 2_658
O211 K4 C402 100.1(5) 2_658 2_658
O72 K4 C402 65.1(5) 4_557 2_658
O12 K4 C402 62.9(5) 4_557 2_658
O112 K4 C402 109.0(5) 3 2_658
O401 K4 C212 82.3(3) . .
O211 K4 C212 18.8(3) . .
O311 K4 C212 163.4(5) . .
O301 K4 C212 91.8(4) . .
O211 K4 C212 92.4(4) 2_658 .
O72 K4 C212 115.4(3) 4_557 .
O12 K4 C212 60.1(3) 4_557 .
O112 K4 C212 79.3(3) 3 .
C402 K4 C212 96.9(5) 2_658 .
O401 K4 Ti1 93.57(16) . 4_557
O211 K4 Ti1 103.0(3) . 4_557
O311 K4 Ti1 101.8(4) . 4_557
O301 K4 Ti1 97.0(2) . 4_557
O211 K4 Ti1 174.7(2) 2_658 4_557
O72 K4 Ti1 32.55(15) 4_557 4_557
O12 K4 Ti1 32.00(13) 4_557 4_557
O112 K4 Ti1 32.63(12) 3 4_557
C402 K4 Ti1 76.3(4) 2_658 4_557
C212 K4 Ti1 84.3(3) . 4_557
O401 K4 K3 141.8(2) . .
O211 K4 K3 130.1(3) . .
O311 K4 K3 50.3(4) . .
O301 K4 K3 50.5(2) . .
O211 K4 K3 121.4(2) 2_658 .
O72 K4 K3 55.49(15) 4_557 .
O12 K4 K3 95.34(15) 4_557 .
O112 K4 K3 47.59(14) 3 .
C402 K4 K3 118.0(5) 2_658 .
C212 K4 K3 122.3(3) . .
Ti1 K4 K3 63.86(7) 4_557 .
C132 O131 K1 161.7(8) . .
O131 C132 N133 126.1(12) . .
C132 N133 C134 122.2(10) . .
C132 N133 C135 121.6(11) . .
C134 N133 C135 116.0(10) . .
C142 O141 K1 126.2(12) . .
N143 C142 O141 123(2) . .
C142 N143 C144 120(2) . .
C142 N143 C145 114.2(19) . .
C144 N143 C145 126.1(18) . .
C152 O151 K1 116.0(13) . .
O151 C152 N153 126.6(19) . .
O151 C152 K1 44.3(10) . .
N153 C152 K1 163.3(17) . .
C152 N153 C155 116.1(18) . .
C152 N153 C154 121.7(18) . .
C155 N153 C154 121.8(19) . .
C162 O161 K2 162.0(8) . .
N163 C162 O161 126.3(16) . .
C162 N163 C164 119.5(14) . .
C162 N163 C165 121.9(15) . .
C164 N163 C165 118.0(13) . .
C172 O171 K2 161.9(10) . .
O171 C172 N173 127(2) . .
C172 N173 C174 119.7(17) . .
C172 N173 C175 119.7(15) . .
C174 N173 C175 120.3(15) . .
C182 O181 K2 148.1(19) . .
O181 C182 N183 124(2) . .
C182 N183 C185 117.8(19) . .
C182 N183 C184 117.4(17) . .
C185 N183 C184 123.5(19) . .
C192 O191 K3 111.3(12) . .
O191 C192 N193 132(2) . .
O191 C192 K3 49.8(10) . .
N193 C192 K3 178.1(17) . .
C192 N193 C194 123(2) . .
C192 N193 C195 126(2) . .
C194 N193 C195 110.9(17) . .
C212 O211 K4 114.9(10) . .
C212 O211 K4 122.5(10) . 2_658
K4 O211 K4 83.3(3) . 2_658
O211 C212 N213 123.7(15) . .
O211 C212 K4 46.3(8) . .
N213 C212 K4 109.0(11) . .
C212 N213 C215 113.7(16) . .
C212 N213 C214 121.3(14) . .
C215 N213 C214 124.5(16) . .
C302 O301 K4 162.4(12) . .
C302 O301 K3 114.9(12) . .
K4 O301 K3 81.2(3) . .
N303 C302 O301 117.8(18) . .
C302 N303 C304 140.3(16) . .
C302 N303 C305 106.8(16) . .
C304 N303 C305 112.4(16) . .
C312 O311 K4 127.7(19) . .
C312 O311 K3 149(2) . .
K4 O311 K3 81.4(5) . .
O311 C312 N313 151(3) . .
C312 N313 C315 136.6(19) . .
C312 N313 C314 111.7(17) . .
C315 N313 C314 111.5(16) . .
C402 O401 C402 69(2) . 2_658
C402 O401 K4 170.3(12) . .
C402 O401 K4 102.5(11) 2_658 .
C402 O401 K4 102.5(11) . 2_658
C402 O401 K4 170.3(11) 2_658 2_658
K4 O401 K4 86.4(4) . 2_658
O401 C402 N403 111(2) . .
C404 N403 C404 115(3) . 2_658
C404 N403 C402 157(2) . 2_658
C404 N403 C402 88.2(15) 2_658 2_658
C404 N403 C402 88.2(15) . .
C404 N403 C402 157(2) 2_658 .
C402 N403 C402 69(2) 2_658 .
N413 C412 O411 122(2) . .
C412 N413 C415 114.4(19) . .
C412 N413 C414 114.2(19) . .
C415 N413 C414 126(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O131 2.566(10) .
K1 O141 2.660(12) .
K1 O151 2.704(15) .
K1 O71 2.770(7) .
K1 O111 2.871(7) 2_557
K1 O11 2.908(7) .
K1 C152 3.48(2) .
K1 Ti1 3.542(3) .
K2 O181 2.477(15) .
K2 O171 2.525(12) .
K2 O161 2.530(11) .
K2 O31 2.726(7) .
K2 O91 2.730(7) .
K2 O51 2.781(7) 2_557
K2 Ti2 3.446(3) .
Ti1 O12 1.926(6) .
Ti1 O11 1.954(6) .
Ti1 O112 1.964(6) 2_557
Ti1 O72 1.968(7) .
Ti1 O111 1.970(6) 2_557
Ti1 O71 1.972(7) .
Ti1 K4 3.630(3) 4_547
Ti1 K3 3.849(3) 4_547
Ti2 O32 1.940(7) .
Ti2 O92 1.943(7) .
Ti2 O51 1.948(6) 2_557
Ti2 O52 1.950(7) 2_557
Ti2 O91 1.975(6) .
Ti2 O31 1.980(6) .
Ti2 K3 3.718(3) .
N1 C42 1.410(12) .
N1 C62 1.417(12) .
N1 C22 1.426(12) .
N2 C82 1.395(11) .
N2 C102 1.416(12) .
N2 C122 1.431(12) .
O11 C11 1.354(11) .
O12 C12 1.365(11) .
O12 K4 3.003(7) 4_547
C11 C16 1.391(13) .
C11 C12 1.392(13) .
C12 C13 1.383(13) .
C13 C14 1.381(15) .
C14 C15 1.351(14) .
C15 C16 1.393(13) .
C16 C17 1.474(13) .
C17 N18 1.257(12) .
N18 C19 1.427(12) .
C19 C24 1.386(14) .
C19 C20 1.406(13) .
C20 C21 1.370(12) .
C21 C22 1.371(13) .
C22 C23 1.406(13) .
C23 C24 1.360(13) .
O31 C31 1.343(11) .
O32 C32 1.317(11) .
O32 K3 2.775(7) .
C31 C36 1.396(13) .
C31 C32 1.398(14) .
C32 C33 1.417(14) .
C33 C34 1.385(14) .
C34 C35 1.387(15) .
C35 C36 1.404(14) .
C36 C37 1.440(14) .
C37 N38 1.268(12) .
N38 C39 1.406(12) .
C39 C44 1.341(13) .
C39 C40 1.409(13) .
C40 C41 1.383(13) .
C41 C42 1.376(12) .
C42 C43 1.386(13) .
C43 C44 1.383(14) .
O51 C51 1.340(11) .
O51 Ti2 1.948(6) 2_557
O51 K2 2.781(7) 2_557
O52 C52 1.332(11) .
O52 Ti2 1.950(7) 2_557
O52 K3 2.945(7) 2_557
C51 C52 1.408(13) .
C51 C56 1.413(14) .
C52 C53 1.387(14) .
C53 C54 1.397(15) .
C54 C55 1.381(15) .
C55 C56 1.387(13) .
C56 C57 1.430(13) .
C57 N58 1.275(12) .
N58 C59 1.423(12) .
C59 C60 1.374(13) .
C59 C64 1.412(14) .
C60 C61 1.408(13) .
C61 C62 1.368(13) .
C62 C63 1.374(13) .
C63 C64 1.371(14) .
O71 C71 1.321(12) .
O72 C72 1.338(12) .
O72 K4 2.819(8) 4_547
O72 K3 3.098(7) 4_547
C71 C72 1.380(13) .
C71 C76 1.415(14) .
C71 K3 3.533(10) 4_547
C72 C73 1.382(14) .
C72 K3 3.220(10) 4_547
C73 C74 1.401(15) .
C74 C75 1.403(14) .
C75 C76 1.392(14) .
C76 C77 1.459(13) .
C77 N78 1.268(12) .
N78 C79 1.431(12) .
C79 C84 1.365(14) .
C79 C80 1.370(14) .
C80 C81 1.415(14) .
C81 C82 1.393(13) .
C82 C83 1.361(13) .
C83 C84 1.369(13) .
O91 C91 1.332(10) .
O92 C92 1.367(11) .
C91 C96 1.387(13) .
C91 C92 1.403(13) .
C92 C93 1.348(14) .
C93 C94 1.386(15) .
C94 C95 1.415(15) .
C95 C96 1.374(14) .
C96 C97 1.449(13) .
C97 N98 1.254(12) .
N98 C99 1.426(12) .
C99 C104 1.383(13) .
C99 C100 1.405(13) .
C100 C101 1.390(13) .
C101 C102 1.401(13) .
C102 C103 1.383(13) .
C103 C104 1.380(13) .
O111 C111 1.353(11) .
O111 Ti1 1.970(6) 2_557
O111 K1 2.871(7) 2_557
O112 C112 1.361(12) .
O112 Ti1 1.964(6) 2_557
O112 K3 2.796(7) 3_445
O112 K4 3.216(7) 3_445
C111 C112 1.389(14) .
C111 C116 1.406(14) .
C112 C113 1.387(15) .
C113 C114 1.373(15) .
C114 C115 1.360(16) .
C115 C116 1.398(15) .
C116 C117 1.471(14) .
C117 N118 1.294(12) .
N118 C119 1.450(12) .
C119 C120 1.378(13) .
C119 C124 1.401(14) .
C120 C121 1.376(13) .
C121 C122 1.396(13) .
C122 C123 1.401(14) .
C123 C124 1.362(13) .
K3 O191 2.711(11) .
K3 O112 2.796(7) 3
K3 O311 2.839(19) .
K3 O301 2.846(10) .
K3 O52 2.945(7) 2_557
K3 O72 3.098(7) 4_557
K3 C72 3.220(10) 4_557
K3 C192 3.31(2) .
K3 C71 3.533(10) 4_557
K3 K4 3.646(4) .
K4 O401 2.674(9) .
K4 O211 2.725(11) .
K4 O311 2.75(2) .
K4 O301 2.759(11) .
K4 O211 2.779(11) 2_658
K4 O72 2.819(8) 4_557
K4 O12 3.003(7) 4_557
K4 O112 3.216(7) 3
K4 C402 3.24(3) 2_658
K4 C212 3.420(16) .
K4 Ti1 3.630(3) 4_557
O131 C132 1.245(12) .
C132 N133 1.292(12) .
N133 C134 1.435(12) .
N133 C135 1.462(13) .
O141 C142 1.310(19) .
C142 N143 1.30(2) .
N143 C144 1.41(3) .
N143 C145 1.48(2) .
O151 C152 1.303(14) .
C152 N153 1.318(15) .
N153 C155 1.455(16) .
N153 C154 1.459(15) .
O161 C162 1.268(17) .
C162 N163 1.247(17) .
N163 C164 1.445(17) .
N163 C165 1.470(18) .
O171 C172 1.214(18) .
C172 N173 1.298(18) .
N173 C174 1.414(17) .
N173 C175 1.443(17) .
O181 C182 1.286(17) .
C182 N183 1.328(17) .
N183 C185 1.447(16) .
N183 C184 1.455(15) .
O191 C192 1.15(2) .
C192 N193 1.28(2) .
N193 C194 1.38(2) .
N193 C195 1.39(2) .
O211 C212 1.217(13) .
O211 K4 2.779(11) 2_658
C212 N213 1.327(13) .
N213 C215 1.434(16) .
N213 C214 1.461(14) .
O301 C302 1.308(16) .
C302 N303 1.286(15) .
N303 C304 1.438(13) .
N303 C305 1.481(17) .
O311 C312 1.272(15) .
C312 N313 1.318(15) .
N313 C315 1.442(15) .
N313 C314 1.463(16) .
O401 C402 1.35(3) .
O401 C402 1.35(3) 2_658
O401 K4 2.674(9) 2_658
C402 N403 1.35(3) .
N403 C404 1.27(2) .
N403 C404 1.27(2) 2_658
N403 C402 1.35(3) 2_658
O411 C412 1.330(16) .
C412 N413 1.326(16) .
N413 C415 1.419(16) .
N413 C414 1.466(16) .
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_4
O131 K1 Ti1 O12 -102.6(3) . .
O141 K1 Ti1 O12 137.0(4) . .
O151 K1 Ti1 O12 14.6(4) . .
O71 K1 Ti1 O12 -158.5(4) . .
O111 K1 Ti1 O12 78.9(4) 2_557 .
O11 K1 Ti1 O12 -37.6(4) . .
C152 K1 Ti1 O12 19.2(5) . .
O131 K1 Ti1 O11 -65.1(3) . .
O141 K1 Ti1 O11 174.6(4) . .
O151 K1 Ti1 O11 52.2(4) . .
O71 K1 Ti1 O11 -120.9(4) . .
O111 K1 Ti1 O11 116.4(4) 2_557 .
C152 K1 Ti1 O11 56.8(4) . .
O131 K1 Ti1 O112 132.0(3) . 2_557
O141 K1 Ti1 O112 11.6(4) . 2_557
O151 K1 Ti1 O112 -110.7(4) . 2_557
O71 K1 Ti1 O112 76.1(4) . 2_557
O111 K1 Ti1 O112 -46.5(3) 2_557 2_557
O11 K1 Ti1 O112 -162.9(4) . 2_557
C152 K1 Ti1 O112 -106.2(4) . 2_557
O131 K1 Ti1 O72 18.0(3) . .
O141 K1 Ti1 O72 -102.3(3) . .
O151 K1 Ti1 O72 135.3(4) . .
O71 K1 Ti1 O72 -37.8(3) . .
O111 K1 Ti1 O72 -160.5(3) 2_557 .
O11 K1 Ti1 O72 83.1(4) . .
C152 K1 Ti1 O72 139.9(4) . .
O131 K1 Ti1 O111 178.5(3) . 2_557
O141 K1 Ti1 O111 58.1(3) . 2_557
O151 K1 Ti1 O111 -64.2(4) . 2_557
O71 K1 Ti1 O111 122.6(3) . 2_557
O11 K1 Ti1 O111 -116.4(4) . 2_557
C152 K1 Ti1 O111 -59.7(4) . 2_557
O131 K1 Ti1 O71 55.9(3) . .
O141 K1 Ti1 O71 -64.5(3) . .
O151 K1 Ti1 O71 173.1(4) . .
O111 K1 Ti1 O71 -122.6(3) 2_557 .
O11 K1 Ti1 O71 120.9(4) . .
C152 K1 Ti1 O71 177.7(4) . .
O131 K1 Ti1 K4 16.4(8) . 4_547
O141 K1 Ti1 K4 -104.0(7) . 4_547
O151 K1 Ti1 K4 133.7(8) . 4_547
O71 K1 Ti1 K4 -39.4(7) . 4_547
O111 K1 Ti1 K4 -162.1(8) 2_557 4_547
O11 K1 Ti1 K4 81.5(7) . 4_547
C152 K1 Ti1 K4 138.3(8) . 4_547
O131 K1 Ti1 K3 80.6(2) . 4_547
O141 K1 Ti1 K3 -39.8(3) . 4_547
O151 K1 Ti1 K3 -162.1(3) . 4_547
O71 K1 Ti1 K3 24.7(2) . 4_547
O111 K1 Ti1 K3 -97.9(3) 2_557 4_547
O11 K1 Ti1 K3 145.7(3) . 4_547
C152 K1 Ti1 K3 -157.6(4) . 4_547
O181 K2 Ti2 O32 12.8(5) . .
O171 K2 Ti2 O32 135.8(3) . .
O161 K2 Ti2 O32 -107.3(3) . .
O31 K2 Ti2 O32 -38.9(3) . .
O91 K2 Ti2 O32 82.2(3) . .
O51 K2 Ti2 O32 -158.1(3) 2_557 .
O181 K2 Ti2 O92 -109.7(4) . .
O171 K2 Ti2 O92 13.2(3) . .
O161 K2 Ti2 O92 130.1(3) . .
O31 K2 Ti2 O92 -161.5(4) . .
O91 K2 Ti2 O92 -40.4(3) . .
O51 K2 Ti2 O92 79.3(3) 2_557 .
O181 K2 Ti2 O51 170.9(5) . 2_557
O171 K2 Ti2 O51 -66.1(3) . 2_557
O161 K2 Ti2 O51 50.8(3) . 2_557
O31 K2 Ti2 O51 119.2(3) . 2_557
O91 K2 Ti2 O51 -119.7(3) . 2_557
O181 K2 Ti2 O52 130.2(4) . 2_557
O171 K2 Ti2 O52 -106.8(3) . 2_557
O161 K2 Ti2 O52 10.1(3) . 2_557
O31 K2 Ti2 O52 78.5(3) . 2_557
O91 K2 Ti2 O52 -160.4(3) . 2_557
O51 K2 Ti2 O52 -40.7(3) 2_557 2_557
O181 K2 Ti2 O91 -69.3(4) . .
O171 K2 Ti2 O91 53.6(3) . .
O161 K2 Ti2 O91 170.5(3) . .
O31 K2 Ti2 O91 -121.1(3) . .
O51 K2 Ti2 O91 119.7(3) 2_557 .
O181 K2 Ti2 O31 51.8(5) . .
O171 K2 Ti2 O31 174.7(3) . .
O161 K2 Ti2 O31 -68.4(3) . .
O91 K2 Ti2 O31 121.1(3) . .
O51 K2 Ti2 O31 -119.2(3) 2_557 .
O181 K2 Ti2 K3 59.0(5) . .
O171 K2 Ti2 K3 -178.0(3) . .
O161 K2 Ti2 K3 -61.1(4) . .
O31 K2 Ti2 K3 7.3(4) . .
O91 K2 Ti2 K3 128.4(4) . .
O51 K2 Ti2 K3 -111.9(4) 2_557 .
O12 Ti1 O11 C11 2.7(6) . .
O112 Ti1 O11 C11 -67.6(13) 2_557 .
O72 Ti1 O11 C11 91.0(7) . .
O111 Ti1 O11 C11 -101.6(6) 2_557 .
O71 Ti1 O11 C11 169.9(6) . .
K1 Ti1 O11 C11 -148.1(7) . .
K4 Ti1 O11 C11 40.1(7) 4_547 .
K3 Ti1 O11 C11 123.8(6) 4_547 .
O12 Ti1 O11 K1 150.8(3) . .
O112 Ti1 O11 K1 80.5(11) 2_557 .
O72 Ti1 O11 K1 -120.9(3) . .
O111 Ti1 O11 K1 46.5(3) 2_557 .
O71 Ti1 O11 K1 -41.9(2) . .
K4 Ti1 O11 K1 -171.72(12) 4_547 .
K3 Ti1 O11 K1 -88.1(4) 4_547 .
O131 K1 O11 C11 -109.2(9) . .
O141 K1 O11 C11 125.7(9) . .
O151 K1 O11 C11 5.0(9) . .
O71 K1 O11 C11 167.1(9) . .
O111 K1 O11 C11 96.0(9) 2_557 .
C152 K1 O11 C11 18.7(9) . .
Ti1 K1 O11 C11 132.8(10) . .
O131 K1 O11 Ti1 118.0(3) . .
O141 K1 O11 Ti1 -7.1(5) . .
O151 K1 O11 Ti1 -127.8(4) . .
O71 K1 O11 Ti1 34.3(2) . .
O111 K1 O11 Ti1 -36.8(2) 2_557 .
C152 K1 O11 Ti1 -114.1(5) . .
O11 Ti1 O12 C12 -0.8(6) . .
O112 Ti1 O12 C12 165.3(6) 2_557 .
O72 Ti1 O12 C12 -103.9(7) . .
O111 Ti1 O12 C12 84.6(7) 2_557 .
O71 Ti1 O12 C12 -50.3(13) . .
K1 Ti1 O12 C12 29.7(7) . .
K4 Ti1 O12 C12 -142.9(7) 4_547 .
K3 Ti1 O12 C12 -153.4(6) 4_547 .
O11 Ti1 O12 K4 142.2(3) . 4_547
O112 Ti1 O12 K4 -51.7(3) 2_557 4_547
O72 Ti1 O12 K4 39.1(3) . 4_547
O111 Ti1 O12 K4 -132.5(2) 2_557 4_547
O71 Ti1 O12 K4 92.6(10) . 4_547
K1 Ti1 O12 K4 172.63(13) . 4_547
K3 Ti1 O12 K4 -10.5(2) 4_547 4_547
Ti1 O11 C11 C16 177.3(8) . .
K1 O11 C11 C16 51.4(14) . .
Ti1 O11 C11 C12 -4.0(10) . .
K1 O11 C11 C12 -129.9(8) . .
Ti1 O12 C12 C13 -179.8(8) . .
K4 O12 C12 C13 57.9(14) 4_547 .
Ti1 O12 C12 C11 -1.2(11) . .
K4 O12 C12 C11 -123.4(8) 4_547 .
O11 C11 C12 O12 3.4(12) . .
C16 C11 C12 O12 -178.0(9) . .
O11 C11 C12 C13 -177.9(9) . .
C16 C11 C12 C13 0.8(15) . .
O12 C12 C13 C14 177.1(10) . .
C11 C12 C13 C14 -1.5(15) . .
C12 C13 C14 C15 1.1(17) . .
C13 C14 C15 C16 0.1(18) . .
O11 C11 C16 C15 178.9(9) . .
C12 C11 C16 C15 0.4(14) . .
O11 C11 C16 C17 -2.2(14) . .
C12 C11 C16 C17 179.3(9) . .
C14 C15 C16 C11 -0.8(15) . .
C14 C15 C16 C17 -179.6(10) . .
C11 C16 C17 N18 -177.2(10) . .
C15 C16 C17 N18 1.6(17) . .
C16 C17 N18 C19 -176.5(9) . .
C17 N18 C19 C24 2.1(16) . .
C17 N18 C19 C20 -178.3(9) . .
C24 C19 C20 C21 4.9(15) . .
N18 C19 C20 C21 -174.7(9) . .
C19 C20 C21 C22 -0.2(14) . .
C20 C21 C22 C23 -4.6(14) . .
C20 C21 C22 N1 172.8(8) . .
C42 N1 C22 C21 -144.6(9) . .
C62 N1 C22 C21 33.7(13) . .
C42 N1 C22 C23 32.8(13) . .
C62 N1 C22 C23 -148.9(9) . .
C21 C22 C23 C24 4.6(16) . .
N1 C22 C23 C24 -172.9(10) . .
C22 C23 C24 C19 0.2(18) . .
C20 C19 C24 C23 -4.9(17) . .
N18 C19 C24 C23 174.7(10) . .
O32 Ti2 O31 C31 3.2(6) . .
O92 Ti2 O31 C31 -71.6(12) . .
O51 Ti2 O31 C31 170.9(6) 2_557 .
O52 Ti2 O31 C31 91.6(6) 2_557 .
O91 Ti2 O31 C31 -101.6(6) . .
K2 Ti2 O31 C31 -144.3(7) . .
K3 Ti2 O31 C31 37.9(6) . .
O32 Ti2 O31 K2 147.5(3) . .
O92 Ti2 O31 K2 72.7(10) . .
O51 Ti2 O31 K2 -44.8(2) 2_557 .
O52 Ti2 O31 K2 -124.1(3) 2_557 .
O91 Ti2 O31 K2 42.7(2) . .
K3 Ti2 O31 K2 -177.80(12) . .
O181 K2 O31 C31 -5.4(9) . .
O171 K2 O31 C31 122.4(8) . .
O161 K2 O31 C31 -110.2(8) . .
O91 K2 O31 C31 96.5(8) . .
O51 K2 O31 C31 166.2(8) 2_557 .
Ti2 K2 O31 C31 131.0(9) . .
O181 K2 O31 Ti2 -136.4(4) . .
O171 K2 O31 Ti2 -8.6(6) . .
O161 K2 O31 Ti2 118.9(3) . .
O91 K2 O31 Ti2 -34.5(2) . .
O51 K2 O31 Ti2 35.2(2) 2_557 .
O92 Ti2 O32 C32 160.5(7) . .
O51 Ti2 O32 C32 -46.5(12) 2_557 .
O52 Ti2 O32 C32 -106.1(7) 2_557 .
O91 Ti2 O32 C32 80.7(7) . .
O31 Ti2 O32 C32 -3.5(7) . .
K2 Ti2 O32 C32 26.9(8) . .
K3 Ti2 O32 C32 -136.9(8) . .
O92 Ti2 O32 K3 -62.6(3) . .
O51 Ti2 O32 K3 90.4(9) 2_557 .
O52 Ti2 O32 K3 30.8(3) 2_557 .
O91 Ti2 O32 K3 -142.4(2) . .
O31 Ti2 O32 K3 133.4(3) . .
K2 Ti2 O32 K3 163.72(12) . .
Ti2 O31 C31 C36 177.3(8) . .
K2 O31 C31 C36 53.7(13) . .
Ti2 O31 C31 C32 -2.5(10) . .
K2 O31 C31 C32 -126.1(8) . .
Ti2 O32 C32 C31 3.2(12) . .
K3 O32 C32 C31 -124.2(8) . .
Ti2 O32 C32 C33 -175.7(9) . .
K3 O32 C32 C33 56.9(13) . .
O31 C31 C32 O32 -0.4(13) . .
C36 C31 C32 O32 179.8(9) . .
O31 C31 C32 C33 178.6(9) . .
C36 C31 C32 C33 -1.2(15) . .
O32 C32 C33 C34 -179.5(11) . .
C31 C32 C33 C34 1.6(17) . .
C32 C33 C34 C35 -1.2(19) . .
C33 C34 C35 C36 0.3(19) . .
O31 C31 C36 C35 -179.4(10) . .
C32 C31 C36 C35 0.4(15) . .
O31 C31 C36 C37 1.9(15) . .
C32 C31 C36 C37 -178.3(9) . .
C34 C35 C36 C31 0.1(17) . .
C34 C35 C36 C37 178.7(11) . .
C31 C36 C37 N38 -173.7(10) . .
C35 C36 C37 N38 7.6(17) . .
C36 C37 N38 C39 179.5(9) . .
C37 N38 C39 C44 -9.6(15) . .
C37 N38 C39 C40 170.7(9) . .
C44 C39 C40 C41 5.6(15) . .
N38 C39 C40 C41 -174.7(9) . .
C39 C40 C41 C42 -3.6(15) . .
C40 C41 C42 C43 0.9(14) . .
C40 C41 C42 N1 179.3(8) . .
C62 N1 C42 C41 -139.6(9) . .
C22 N1 C42 C41 38.7(13) . .
C62 N1 C42 C43 38.8(13) . .
C22 N1 C42 C43 -142.9(9) . .
C41 C42 C43 C44 -0.2(15) . .
N1 C42 C43 C44 -178.6(9) . .
N38 C39 C44 C43 175.4(10) . .
C40 C39 C44 C43 -4.9(16) . .
C42 C43 C44 C39 2.3(17) . .
Ti2 O51 C51 C52 -7.9(10) 2_557 .
K2 O51 C51 C52 -125.9(8) 2_557 .
Ti2 O51 C51 C56 174.9(7) 2_557 .
K2 O51 C51 C56 56.9(12) 2_557 .
Ti2 O52 C52 C53 -174.4(8) 2_557 .
K3 O52 C52 C53 16.5(18) 2_557 .
Ti2 O52 C52 C51 4.1(10) 2_557 .
K3 O52 C52 C51 -165.0(7) 2_557 .
O51 C51 C52 O52 2.4(12) . .
C56 C51 C52 O52 179.8(8) . .
O51 C51 C52 C53 -179.0(9) . .
C56 C51 C52 C53 -1.6(15) . .
O52 C52 C53 C54 177.4(9) . .
C51 C52 C53 C54 -1.0(16) . .
C52 C53 C54 C55 3.3(17) . .
C53 C54 C55 C56 -2.9(18) . .
C54 C55 C56 C51 0.1(16) . .
C54 C55 C56 C57 178.5(10) . .
O51 C51 C56 C55 179.2(9) . .
C52 C51 C56 C55 2.1(14) . .
O51 C51 C56 C57 0.6(14) . .
C52 C51 C56 C57 -176.5(9) . .
C55 C56 C57 N58 11.7(17) . .
C51 C56 C57 N58 -169.9(9) . .
C56 C57 N58 C59 177.8(9) . .
C57 N58 C59 C60 159.8(9) . .
C57 N58 C59 C64 -19.4(15) . .
C64 C59 C60 C61 1.4(14) . .
N58 C59 C60 C61 -177.9(8) . .
C59 C60 C61 C62 1.2(14) . .
C60 C61 C62 C63 -3.3(15) . .
C60 C61 C62 N1 178.3(8) . .
C42 N1 C62 C61 40.2(13) . .
C22 N1 C62 C61 -138.1(10) . .
C42 N1 C62 C63 -138.2(10) . .
C22 N1 C62 C63 43.5(13) . .
C61 C62 C63 C64 2.8(16) . .
N1 C62 C63 C64 -178.7(10) . .
C62 C63 C64 C59 -0.2(17) . .
C60 C59 C64 C63 -1.9(16) . .
N58 C59 C64 C63 177.3(10) . .
O12 Ti1 O71 C71 -46.2(12) . .
O11 Ti1 O71 C71 -94.8(6) . .
O112 Ti1 O71 C71 97.7(6) 2_557 .
O72 Ti1 O71 C71 8.7(6) . .
O111 Ti1 O71 C71 177.4(6) 2_557 .
K1 Ti1 O71 C71 -139.6(7) . .
K4 Ti1 O71 C71 35.1(7) 4_547 .
K3 Ti1 O71 C71 63.1(6) 4_547 .
O12 Ti1 O71 K1 93.4(10) . .
O11 Ti1 O71 K1 44.8(3) . .
O112 Ti1 O71 K1 -122.7(3) 2_557 .
O72 Ti1 O71 K1 148.3(3) . .
O111 Ti1 O71 K1 -43.0(2) 2_557 .
K4 Ti1 O71 K1 174.71(11) 4_547 .
K3 Ti1 O71 K1 -157.3(2) 4_547 .
O131 K1 O71 C71 2.6(7) . .
O141 K1 O71 C71 -116.3(8) . .
O151 K1 O71 C71 119.0(8) . .
O111 K1 O71 C71 161.8(8) 2_557 .
O11 K1 O71 C71 94.3(7) . .
C152 K1 O71 C71 125.9(8) . .
Ti1 K1 O71 C71 128.4(8) . .
O131 K1 O71 Ti1 -125.8(3) . .
O141 K1 O71 Ti1 115.3(3) . .
O151 K1 O71 Ti1 -9.4(6) . .
O111 K1 O71 Ti1 33.4(2) 2_557 .
O11 K1 O71 Ti1 -34.1(2) . .
C152 K1 O71 Ti1 -2.5(5) . .
O12 Ti1 O72 C72 155.9(6) . .
O11 Ti1 O72 C72 75.4(6) . .
O112 Ti1 O72 C72 -110.0(6) 2_557 .
O111 Ti1 O72 C72 -54.4(13) 2_557 .
O71 Ti1 O72 C72 -10.4(6) . .
K1 Ti1 O72 C72 18.6(7) . .
K4 Ti1 O72 C72 -161.6(7) 4_547 .
K3 Ti1 O72 C72 -85.1(6) 4_547 .
O12 Ti1 O72 K4 -42.5(3) . 4_547
O11 Ti1 O72 K4 -123.0(3) . 4_547
O112 Ti1 O72 K4 51.7(3) 2_557 4_547
O111 Ti1 O72 K4 107.2(10) 2_557 4_547
O71 Ti1 O72 K4 151.2(3) . 4_547
K1 Ti1 O72 K4 -179.75(11) . 4_547
K3 Ti1 O72 K4 76.5(2) 4_547 4_547
O12 Ti1 O72 K3 -119.0(3) . 4_547
O11 Ti1 O72 K3 160.5(2) . 4_547
O112 Ti1 O72 K3 -24.9(3) 2_557 4_547
O111 Ti1 O72 K3 30.6(11) 2_557 4_547
O71 Ti1 O72 K3 74.7(2) . 4_547
K1 Ti1 O72 K3 103.7(2) . 4_547
K4 Ti1 O72 K3 -76.5(2) 4_547 4_547
Ti1 O71 C71 C72 -5.7(10) . .
K1 O71 C71 C72 -127.0(8) . .
Ti1 O71 C71 C76 174.0(7) . .
K1 O71 C71 C76 52.7(12) . .
Ti1 O71 C71 K3 -67.3(4) . 4_547
K1 O71 C71 K3 171.5(5) . 4_547
Ti1 O72 C72 C71 10.5(10) . .
K4 O72 C72 C71 -137.2(8) 4_547 .
K3 O72 C72 C71 -83.3(8) 4_547 .
Ti1 O72 C72 C73 -170.6(8) . .
K4 O72 C72 C73 41.7(16) 4_547 .
K3 O72 C72 C73 95.6(10) 4_547 .
Ti1 O72 C72 K3 93.8(4) . 4_547
K4 O72 C72 K3 -53.9(8) 4_547 4_547
O71 C71 C72 O72 -3.2(13) . .
C76 C71 C72 O72 177.1(8) . .
K3 C71 C72 O72 71.5(7) 4_547 .
O71 C71 C72 C73 177.9(9) . .
C76 C71 C72 C73 -1.8(15) . .
K3 C71 C72 C73 -107.4(10) 4_547 .
O71 C71 C72 K3 -74.7(8) . 4_547
C76 C71 C72 K3 105.6(9) . 4_547
O72 C72 C73 C74 179.9(9) . .
C71 C72 C73 C74 -1.3(16) . .
K3 C72 C73 C74 -101.7(10) 4_547 .
C72 C73 C74 C75 5.2(16) . .
C73 C74 C75 C76 -6.1(17) . .
C74 C75 C76 C71 2.9(15) . .
C74 C75 C76 C77 178.9(9) . .
O71 C71 C76 C75 -178.7(9) . .
C72 C71 C76 C75 1.0(14) . .
K3 C71 C76 C75 76.4(10) 4_547 .
O71 C71 C76 C77 5.1(14) . .
C72 C71 C76 C77 -175.2(9) . .
K3 C71 C76 C77 -99.9(9) 4_547 .
C75 C76 C77 N78 12.6(16) . .
C71 C76 C77 N78 -171.4(9) . .
C76 C77 N78 C79 -179.3(9) . .
C77 N78 C79 C84 161.3(10) . .
C77 N78 C79 C80 -19.4(16) . .
C84 C79 C80 C81 -2.1(17) . .
N78 C79 C80 C81 178.6(11) . .
C79 C80 C81 C82 0.2(18) . .
C80 C81 C82 C83 1.0(16) . .
C80 C81 C82 N2 179.0(10) . .
C102 N2 C82 C83 44.2(13) . .
C122 N2 C82 C83 -146.1(10) . .
C102 N2 C82 C81 -133.6(10) . .
C122 N2 C82 C81 36.1(14) . .
C81 C82 C83 C84 -0.5(15) . .
N2 C82 C83 C84 -178.3(9) . .
C80 C79 C84 C83 2.7(16) . .
N78 C79 C84 C83 -177.9(9) . .
C82 C83 C84 C79 -1.5(16) . .
O32 Ti2 O91 C91 101.8(6) . .
O92 Ti2 O91 C91 8.5(6) . .
O51 Ti2 O91 C91 -92.7(6) 2_557 .
O52 Ti2 O91 C91 -52.9(13) 2_557 .
O31 Ti2 O91 C91 -179.9(6) . .
K2 Ti2 O91 C91 -137.2(6) . .
K3 Ti2 O91 C91 61.6(7) . .
O32 Ti2 O91 K2 -121.0(2) . .
O92 Ti2 O91 K2 145.7(3) . .
O51 Ti2 O91 K2 44.5(2) 2_557 .
O52 Ti2 O91 K2 84.3(10) 2_557 .
O31 Ti2 O91 K2 -42.6(2) . .
K3 Ti2 O91 K2 -161.19(14) . .
O181 K2 O91 C91 -109.3(8) . .
O171 K2 O91 C91 -3.1(7) . .
O161 K2 O91 C91 112.4(8) . .
O31 K2 O91 C91 162.3(7) . .
O51 K2 O91 C91 92.8(7) 2_557 .
Ti2 K2 O91 C91 127.7(8) . .
O181 K2 O91 Ti2 122.9(4) . .
O171 K2 O91 Ti2 -130.8(3) . .
O161 K2 O91 Ti2 -15.4(5) . .
O31 K2 O91 Ti2 34.6(2) . .
O51 K2 O91 Ti2 -35.0(2) 2_557 .
O32 Ti2 O92 C92 -112.9(6) . .
O51 Ti2 O92 C92 75.5(6) 2_557 .
O52 Ti2 O92 C92 156.1(6) 2_557 .
O91 Ti2 O92 C92 -9.8(6) . .
O31 Ti2 O92 C92 -40.4(13) . .
K2 Ti2 O92 C92 21.8(7) . .
K3 Ti2 O92 C92 -155.0(6) . .
Ti2 O91 C91 C96 172.3(8) . .
K2 O91 C91 C96 54.0(12) . .
Ti2 O91 C91 C92 -5.8(10) . .
K2 O91 C91 C92 -124.2(7) . .
Ti2 O92 C92 C93 -171.4(8) . .
Ti2 O92 C92 C91 9.5(10) . .
O91 C91 C92 C93 178.6(9) . .
C96 C91 C92 C93 0.3(15) . .
O91 C91 C92 O92 -2.2(12) . .
C96 C91 C92 O92 179.5(8) . .
O92 C92 C93 C94 -179.5(10) . .
C91 C92 C93 C94 -0.4(17) . .
C92 C93 C94 C95 -1.0(18) . .
C93 C94 C95 C96 2.6(19) . .
C94 C95 C96 C91 -2.7(16) . .
C94 C95 C96 C97 178.5(10) . .
O91 C91 C96 C95 -176.8(9) . .
C92 C91 C96 C95 1.3(14) . .
O91 C91 C96 C97 1.9(15) . .
C92 C91 C96 C97 -180.0(9) . .
C95 C96 C97 N98 10.7(16) . .
C91 C96 C97 N98 -168.1(9) . .
C96 C97 N98 C99 178.6(9) . .
C97 N98 C99 C104 -22.2(15) . .
C97 N98 C99 C100 159.4(9) . .
C104 C99 C100 C101 6.8(15) . .
N98 C99 C100 C101 -174.7(9) . .
C99 C100 C101 C102 -1.5(15) . .
C100 C101 C102 C103 -4.6(14) . .
C100 C101 C102 N2 176.1(9) . .
C82 N2 C102 C103 35.7(13) . .
C122 N2 C102 C103 -134.4(10) . .
C82 N2 C102 C101 -145.0(9) . .
C122 N2 C102 C101 45.0(13) . .
C101 C102 C103 C104 5.3(15) . .
N2 C102 C103 C104 -175.4(10) . .
C102 C103 C104 C99 0.2(17) . .
C100 C99 C104 C103 -6.1(15) . .
N98 C99 C104 C103 175.5(10) . .
Ti1 O111 C111 C112 -4.7(12) 2_557 .
K1 O111 C111 C112 -118.9(9) 2_557 .
Ti1 O111 C111 C116 170.7(9) 2_557 .
K1 O111 C111 C116 56.6(14) 2_557 .
Ti1 O112 C112 C113 -173.4(10) 2_557 .
K3 O112 C112 C113 -48.8(14) 3_445 .
K4 O112 C112 C113 55(2) 3_445 .
Ti1 O112 C112 C111 8.2(12) 2_557 .
K3 O112 C112 C111 132.8(9) 3_445 .
K4 O112 C112 C111 -123.1(11) 3_445 .
O111 C111 C112 O112 -2.2(15) . .
C116 C111 C112 O112 -177.8(10) . .
O111 C111 C112 C113 179.3(10) . .
C116 C111 C112 C113 3.7(18) . .
O112 C112 C113 C114 177.9(12) . .
C111 C112 C113 C114 -3.8(19) . .
C112 C113 C114 C115 4(2) . .
C113 C114 C115 C116 -5(2) . .
C114 C115 C116 C111 5(2) . .
C114 C115 C116 C117 -178.2(13) . .
O111 C111 C116 C115 -179.2(11) . .
C112 C111 C116 C115 -4.0(18) . .
O111 C111 C116 C117 3.4(17) . .
C112 C111 C116 C117 178.6(11) . .
C115 C116 C117 N118 9.9(19) . .
C111 C116 C117 N118 -173.0(11) . .
C116 C117 N118 C119 179.1(10) . .
C117 N118 C119 C120 157.7(10) . .
C117 N118 C119 C124 -23.5(15) . .
C124 C119 C120 C121 2.4(16) . .
N118 C119 C120 C121 -178.7(9) . .
C119 C120 C121 C122 -0.4(16) . .
C120 C121 C122 C123 -2.4(15) . .
C120 C121 C122 N2 -178.7(9) . .
C82 N2 C122 C121 47.2(13) . .
C102 N2 C122 C121 -143.1(9) . .
C82 N2 C122 C123 -128.9(10) . .
C102 N2 C122 C123 40.8(13) . .
C121 C122 C123 C124 3.3(16) . .
N2 C122 C123 C124 179.5(10) . .
C122 C123 C124 C119 -1.3(18) . .
C120 C119 C124 C123 -1.6(16) . .
N118 C119 C124 C123 179.6(10) . .
C32 O32 K3 O191 21.8(8) . .
Ti2 O32 K3 O191 -111.2(4) . .
C32 O32 K3 O112 -74.0(8) . 3
Ti2 O32 K3 O112 152.9(2) . 3
C32 O32 K3 O311 165.7(8) . .
Ti2 O32 K3 O311 32.6(5) . .
C32 O32 K3 O301 -129.0(7) . .
Ti2 O32 K3 O301 97.9(3) . .
C32 O32 K3 O52 109.4(7) . 2_557
Ti2 O32 K3 O52 -23.6(2) . 2_557
C32 O32 K3 O72 -166.2(14) . 4_557
Ti2 O32 K3 O72 60.8(16) . 4_557
C32 O32 K3 C72 84.7(10) . 4_557
Ti2 O32 K3 C72 -48.3(8) . 4_557
C32 O32 K3 C192 39.1(8) . .
Ti2 O32 K3 C192 -93.9(5) . .
C32 O32 K3 C71 36.9(9) . 4_557
Ti2 O32 K3 C71 -96.1(5) . 4_557
C32 O32 K3 K4 -145.6(7) . .
Ti2 O32 K3 K4 81.4(3) . .
C32 O32 K3 Ti2 133.0(8) . .
O32 Ti2 K3 O191 68.3(4) . .
O92 Ti2 K3 O191 -177.9(3) . .
O51 Ti2 K3 O191 -87.2(4) 2_557 .
O52 Ti2 K3 O191 -71.1(3) 2_557 .
O91 Ti2 K3 O191 127.7(4) . .
O31 Ti2 K3 O191 18.2(3) . .
K2 Ti2 K3 O191 12.0(4) . .
O92 Ti2 K3 O32 113.8(3) . .
O51 Ti2 K3 O32 -155.5(4) 2_557 .
O52 Ti2 K3 O32 -139.4(4) 2_557 .
O91 Ti2 K3 O32 59.3(4) . .
O31 Ti2 K3 O32 -50.2(3) . .
K2 Ti2 K3 O32 -56.3(4) . .
O32 Ti2 K3 O112 -47.4(4) . 3
O92 Ti2 K3 O112 66.4(4) . 3
O51 Ti2 K3 O112 157.1(4) 2_557 3
O52 Ti2 K3 O112 173.2(4) 2_557 3
O91 Ti2 K3 O112 12.0(4) . 3
O31 Ti2 K3 O112 -97.5(4) . 3
K2 Ti2 K3 O112 -103.7(4) . 3
O32 Ti2 K3 O311 -147.6(5) . .
O92 Ti2 K3 O311 -33.8(5) . .
O51 Ti2 K3 O311 56.9(5) 2_557 .
O52 Ti2 K3 O311 73.0(5) 2_557 .
O91 Ti2 K3 O311 -88.2(5) . .
O31 Ti2 K3 O311 162.3(5) . .
K2 Ti2 K3 O311 156.1(5) . .
O32 Ti2 K3 O301 -76.9(3) . .
O92 Ti2 K3 O301 36.8(3) . .
O51 Ti2 K3 O301 127.5(3) 2_557 .
O52 Ti2 K3 O301 143.7(3) 2_557 .
O91 Ti2 K3 O301 -17.6(4) . .
O31 Ti2 K3 O301 -127.1(3) . .
K2 Ti2 K3 O301 -133.2(4) . .
O32 Ti2 K3 O52 139.4(4) . 2_557
O92 Ti2 K3 O52 -106.8(3) . 2_557
O51 Ti2 K3 O52 -16.1(3) 2_557 2_557
O91 Ti2 K3 O52 -161.3(4) . 2_557
O31 Ti2 K3 O52 89.2(3) . 2_557
K2 Ti2 K3 O52 83.1(4) . 2_557
O32 Ti2 K3 O72 -167.0(4) . 4_557
O92 Ti2 K3 O72 -53.2(3) . 4_557
O51 Ti2 K3 O72 37.5(4) 2_557 4_557
O52 Ti2 K3 O72 53.6(4) 2_557 4_557
O91 Ti2 K3 O72 -107.7(4) . 4_557
O31 Ti2 K3 O72 142.9(3) . 4_557
K2 Ti2 K3 O72 136.7(4) . 4_557
O32 Ti2 K3 C72 159.1(4) . 4_557
O92 Ti2 K3 C72 -87.1(3) . 4_557
O51 Ti2 K3 C72 3.6(4) 2_557 4_557
O52 Ti2 K3 C72 19.7(4) 2_557 4_557
O91 Ti2 K3 C72 -141.6(4) . 4_557
O31 Ti2 K3 C72 108.9(3) . 4_557
K2 Ti2 K3 C72 102.8(4) . 4_557
O32 Ti2 K3 C192 78.9(5) . .
O92 Ti2 K3 C192 -167.3(5) . .
O51 Ti2 K3 C192 -76.6(5) 2_557 .
O52 Ti2 K3 C192 -60.5(5) 2_557 .
O91 Ti2 K3 C192 138.2(5) . .
O31 Ti2 K3 C192 28.7(5) . .
K2 Ti2 K3 C192 22.6(5) . .
O32 Ti2 K3 C71 126.4(4) . 4_557
O92 Ti2 K3 C71 -119.8(3) . 4_557
O51 Ti2 K3 C71 -29.1(4) 2_557 4_557
O52 Ti2 K3 C71 -13.0(3) 2_557 4_557
O91 Ti2 K3 C71 -174.2(4) . 4_557
O31 Ti2 K3 C71 76.3(3) . 4_557
K2 Ti2 K3 C71 70.1(4) . 4_557
O32 Ti2 K3 K4 -115.2(3) . .
O92 Ti2 K3 K4 -1.4(2) . .
O51 Ti2 K3 K4 89.3(3) 2_557 .
O52 Ti2 K3 K4 105.4(3) 2_557 .
O91 Ti2 K3 K4 -55.9(3) . .
O31 Ti2 K3 K4 -165.4(2) . .
K2 Ti2 K3 K4 -171.5(3) . .
O191 K3 K4 O401 52.9(7) . .
O32 K3 K4 O401 -153.4(2) . .
O112 K3 K4 O401 94.0(3) 3 .
O311 K3 K4 O401 -75.4(6) . .
O301 K3 K4 O401 -175.3(4) . .
O52 K3 K4 O401 -85.0(3) 2_557 .
O72 K3 K4 O401 22.6(2) 4_557 .
C72 K3 K4 O401 10.3(3) 4_557 .
C192 K3 K4 O401 12.4(13) . .
C71 K3 K4 O401 25.3(3) 4_557 .
Ti2 K3 K4 O401 -119.86(19) . .
O191 K3 K4 O211 -91.5(7) . .
O32 K3 K4 O211 62.3(4) . .
O112 K3 K4 O211 -50.4(4) 3 .
O311 K3 K4 O211 140.3(6) . .
O301 K3 K4 O211 40.4(4) . .
O52 K3 K4 O211 130.6(4) 2_557 .
O72 K3 K4 O211 -121.7(4) 4_557 .
C72 K3 K4 O211 -134.1(4) 4_557 .
C192 K3 K4 O211 -131.9(13) . .
C71 K3 K4 O211 -119.0(4) 4_557 .
Ti2 K3 K4 O211 95.8(3) . .
O191 K3 K4 O311 128.3(8) . .
O32 K3 K4 O311 -78.0(6) . .
O112 K3 K4 O311 169.4(6) 3 .
O301 K3 K4 O311 -99.8(6) . .
O52 K3 K4 O311 -9.6(6) 2_557 .
O72 K3 K4 O311 98.0(6) 4_557 .
C72 K3 K4 O311 85.7(6) 4_557 .
C192 K3 K4 O311 87.8(14) . .
C71 K3 K4 O311 100.7(6) 4_557 .
Ti2 K3 K4 O311 -44.5(6) . .
O191 K3 K4 O301 -131.9(7) . .
O32 K3 K4 O301 21.9(3) . .
O112 K3 K4 O301 -90.8(3) 3 .
O311 K3 K4 O301 99.8(6) . .
O52 K3 K4 O301 90.2(3) 2_557 .
O72 K3 K4 O301 -162.1(3) 4_557 .
C72 K3 K4 O301 -174.5(4) 4_557 .
C192 K3 K4 O301 -172.3(13) . .
C71 K3 K4 O301 -159.5(3) 4_557 .
Ti2 K3 K4 O301 55.4(3) . .
O191 K3 K4 O211 173.5(6) . 2_658
O32 K3 K4 O211 -32.7(4) . 2_658
O112 K3 K4 O211 -145.4(4) 3 2_658
O311 K3 K4 O211 45.2(6) . 2_658
O301 K3 K4 O211 -54.6(4) . 2_658
O52 K3 K4 O211 35.6(4) 2_557 2_658
O72 K3 K4 O211 143.2(4) 4_557 2_658
C72 K3 K4 O211 130.9(4) 4_557 2_658
C192 K3 K4 O211 133.0(13) . 2_658
C71 K3 K4 O211 145.9(3) 4_557 2_658
Ti2 K3 K4 O211 0.8(3) . 2_658
O191 K3 K4 O72 30.3(6) . 4_557
O32 K3 K4 O72 -176.0(3) . 4_557
O112 K3 K4 O72 71.4(2) 3 4_557
O311 K3 K4 O72 -98.0(6) . 4_557
O301 K3 K4 O72 162.1(3) . 4_557
O52 K3 K4 O72 -107.6(3) 2_557 4_557
C72 K3 K4 O72 -12.3(3) 4_557 4_557
C192 K3 K4 O72 -10.2(13) . 4_557
C71 K3 K4 O72 2.7(3) 4_557 4_557
Ti2 K3 K4 O72 -142.5(2) . 4_557
O191 K3 K4 O12 -12.4(6) . 4_557
O32 K3 K4 O12 141.4(2) . 4_557
O112 K3 K4 O12 28.7(2) 3 4_557
O311 K3 K4 O12 -140.7(6) . 4_557
O301 K3 K4 O12 119.5(3) . 4_557
O52 K3 K4 O12 -150.3(2) 2_557 4_557
O72 K3 K4 O12 -42.7(2) 4_557 4_557
C72 K3 K4 O12 -55.0(2) 4_557 4_557
C192 K3 K4 O12 -52.9(13) . 4_557
C71 K3 K4 O12 -40.0(2) 4_557 4_557
Ti2 K3 K4 O12 174.86(16) . 4_557
O191 K3 K4 O112 -41.1(6) . 3
O32 K3 K4 O112 112.7(3) . 3
O311 K3 K4 O112 -169.4(6) . 3
O301 K3 K4 O112 90.8(3) . 3
O52 K3 K4 O112 -179.0(2) 2_557 3
O72 K3 K4 O112 -71.4(2) 4_557 3
C72 K3 K4 O112 -83.7(3) 4_557 3
C192 K3 K4 O112 -81.5(13) . 3
C71 K3 K4 O112 -68.7(2) 4_557 3
Ti2 K3 K4 O112 146.17(19) . 3
O191 K3 K4 C402 49.7(8) . 2_658
O32 K3 K4 C402 -156.6(5) . 2_658
O112 K3 K4 C402 90.8(5) 3 2_658
O311 K3 K4 C402 -78.6(8) . 2_658
O301 K3 K4 C402 -178.5(6) . 2_658
O52 K3 K4 C402 -88.2(5) 2_557 2_658
O72 K3 K4 C402 19.4(5) 4_557 2_658
C72 K3 K4 C402 7.1(5) 4_557 2_658
C192 K3 K4 C402 9.2(14) . 2_658
C71 K3 K4 C402 22.1(5) 4_557 2_658
Ti2 K3 K4 C402 -123.1(5) . 2_658
O191 K3 K4 C212 -70.2(7) . .
O32 K3 K4 C212 83.6(4) . .
O112 K3 K4 C212 -29.1(4) 3 .
O311 K3 K4 C212 161.6(7) . .
O301 K3 K4 C212 61.7(4) . .
O52 K3 K4 C212 151.9(4) 2_557 .
O72 K3 K4 C212 -100.4(4) 4_557 .
C72 K3 K4 C212 -112.8(4) 4_557 .
C192 K3 K4 C212 -110.6(13) . .
C71 K3 K4 C212 -97.7(4) 4_557 .
Ti2 K3 K4 C212 117.1(3) . .
O191 K3 K4 Ti1 -6.4(6) . 4_557
O32 K3 K4 Ti1 147.4(2) . 4_557
O112 K3 K4 Ti1 34.68(16) 3 4_557
O311 K3 K4 Ti1 -134.7(6) . 4_557
O301 K3 K4 Ti1 125.5(3) . 4_557
O52 K3 K4 Ti1 -144.32(18) 2_557 4_557
O72 K3 K4 Ti1 -36.67(18) 4_557 4_557
C72 K3 K4 Ti1 -49.0(2) 4_557 4_557
C192 K3 K4 Ti1 -46.9(13) . 4_557
C71 K3 K4 Ti1 -33.99(19) 4_557 4_557
Ti2 K3 K4 Ti1 -179.14(11) . 4_557
O141 K1 O131 C132 69(3) . .
O151 K1 O131 C132 -144(3) . .
O71 K1 O131 C132 -9(3) . .
O111 K1 O131 C132 -35(3) 2_557 .
O11 K1 O131 C132 -66(3) . .
C152 K1 O131 C132 -125(3) . .
Ti1 K1 O131 C132 -36(3) . .
K1 O131 C132 N133 69(3) . .
O131 C132 N133 C134 -3(2) . .
O131 C132 N133 C135 -177.7(13) . .
O131 K1 O141 C142 -92.5(13) . .
O151 K1 O141 C142 122.8(13) . .
O71 K1 O141 C142 -14.0(12) . .
O111 K1 O141 C142 45.1(12) 2_557 .
O11 K1 O141 C142 20.3(14) . .
C152 K1 O141 C142 100.3(13) . .
Ti1 K1 O141 C142 16.4(13) . .
K1 O141 C142 N143 -172.0(12) . .
O141 C142 N143 C144 -1(3) . .
O141 C142 N143 C145 179.0(17) . .
O131 K1 O151 C152 123.0(15) . .
O141 K1 O151 C152 -91.1(15) . .
O71 K1 O151 C152 18.7(17) . .
O111 K1 O151 C152 -16.7(15) 2_557 .
O11 K1 O151 C152 39.8(15) . .
Ti1 K1 O151 C152 13.5(15) . .
K1 O151 C152 N153 -161(2) . .
O131 K1 C152 O151 -66.3(16) . .
O141 K1 C152 O151 100.0(15) . .
O71 K1 C152 O151 -165.2(14) . .
O111 K1 C152 O151 161.8(16) 2_557 .
O11 K1 C152 O151 -136.0(16) . .
Ti1 K1 C152 O151 -166.6(15) . .
O131 K1 C152 N153 -3(6) . .
O141 K1 C152 N153 164(5) . .
O151 K1 C152 N153 64(5) . .
O71 K1 C152 N153 -102(5) . .
O111 K1 C152 N153 -135(6) 2_557 .
O11 K1 C152 N153 -72(5) . .
Ti1 K1 C152 N153 -103(5) . .
O151 C152 N153 C155 -2(4) . .
K1 C152 N153 C155 -53(7) . .
O151 C152 N153 C154 172(2) . .
K1 C152 N153 C154 121(5) . .
O181 K2 O161 C162 -175(3) . .
O171 K2 O161 C162 73(3) . .
O31 K2 O161 C162 -78(3) . .
O91 K2 O161 C162 -37(3) . .
O51 K2 O161 C162 -20(3) 2_557 .
Ti2 K2 O161 C162 -46(3) . .
K2 O161 C162 N163 81(3) . .
O161 C162 N163 C164 -7(2) . .
O161 C162 N163 C165 -177.6(13) . .
O181 K2 O171 C172 90(4) . .
O161 K2 O171 C172 -159(4) . .
O31 K2 O171 C172 -35(4) . .
O91 K2 O171 C172 -13(4) . .
O51 K2 O171 C172 -71(4) 2_557 .
Ti2 K2 O171 C172 -40(4) . .
K2 O171 C172 N173 71(4) . .
O171 C172 N173 C174 -176.2(14) . .
O171 C172 N173 C175 -3(2) . .
O171 K2 O181 C182 -153(4) . .
O161 K2 O181 C182 95(4) . .
O31 K2 O181 C182 -1(4) . .
O91 K2 O181 C182 -61(4) . .
O51 K2 O181 C182 -17(4) 2_557 .
Ti2 K2 O181 C182 -28(4) . .
K2 O181 C182 N183 -143(2) . .
O181 C182 N183 C185 169(3) . .
O181 C182 N183 C184 1(6) . .
O32 K3 O191 C192 62.2(15) . .
O112 K3 O191 C192 -174.0(15) 3 .
O311 K3 O191 C192 -42.0(18) . .
O301 K3 O191 C192 119.0(15) . .
O52 K3 O191 C192 4.0(15) 2_557 .
O72 K3 O191 C192 -116.6(15) 4_557 .
C72 K3 O191 C192 -99.9(15) 4_557 .
C71 K3 O191 C192 -109.2(15) 4_557 .
K4 K3 O191 C192 -139.6(13) . .
Ti2 K3 O191 C192 33.7(15) . .
K3 O191 C192 N193 -180(2) . .
O32 K3 C192 O191 -114.6(15) . .
O112 K3 C192 O191 6.7(16) 3 .
O311 K3 C192 O191 149.7(13) . .
O301 K3 C192 O191 -90.7(17) . .
O52 K3 C192 O191 -175.6(16) 2_557 .
O72 K3 C192 O191 69.4(15) 4_557 .
C72 K3 C192 O191 79.7(14) 4_557 .
C71 K3 C192 O191 64.3(14) 4_557 .
K4 K3 C192 O191 78(2) . .
Ti2 K3 C192 O191 -145.7(15) . .
O191 K3 C192 N193 169(100) . .
O32 K3 C192 N193 55(53) . .
O112 K3 C192 N193 176(100) 3 .
O311 K3 C192 N193 -41(54) . .
O301 K3 C192 N193 79(54) . .
O52 K3 C192 N193 -6(53) 2_557 .
O72 K3 C192 N193 -121(53) 4_557 .
C72 K3 C192 N193 -111(53) 4_557 .
C71 K3 C192 N193 -126(53) 4_557 .
K4 K3 C192 N193 -113(53) . .
Ti2 K3 C192 N193 24(53) . .
O191 C192 N193 C194 -3(4) . .
K3 C192 N193 C194 -172(100) . .
O191 C192 N193 C195 -179(3) . .
K3 C192 N193 C195 12(55) . .
O401 K4 O211 C212 -86.6(11) . .
O311 K4 O211 C212 149.9(12) . .
O301 K4 O211 C212 102.1(11) . .
O211 K4 O211 C212 -170.2(11) 2_658 .
O72 K4 O211 C212 -5.5(12) 4_557 .
O12 K4 O211 C212 -14.9(11) 4_557 .
O112 K4 O211 C212 37.3(11) 3 .
C402 K4 O211 C212 -73.3(12) 2_658 .
Ti1 K4 O211 C212 5.5(11) 4_557 .
K3 K4 O211 C212 72.1(11) . .
O401 K4 O211 K4 36.2(2) . 2_658
O311 K4 O211 K4 -87.3(9) . 2_658
O301 K4 O211 K4 -135.1(3) . 2_658
O211 K4 O211 K4 -47.4(4) 2_658 2_658
O72 K4 O211 K4 117.3(3) 4_557 2_658
O12 K4 O211 K4 107.9(3) 4_557 2_658
O112 K4 O211 K4 160.1(2) 3 2_658
C402 K4 O211 K4 49.6(5) 2_658 2_658
C212 K4 O211 K4 122.8(12) . 2_658
Ti1 K4 O211 K4 128.27(18) 4_557 2_658
K3 K4 O211 K4 -165.10(16) . 2_658
K4 O211 C212 N213 -84.5(19) . .
K4 O211 C212 N213 177.2(12) 2_658 .
K4 O211 C212 K4 -98.3(11) 2_658 .
O401 K4 C212 O211 90.9(11) . .
O311 K4 C212 O211 -62(2) . .
O301 K4 C212 O211 -77.8(11) . .
O211 K4 C212 O211 9.4(10) 2_658 .
O72 K4 C212 O211 175.6(10) 4_557 .
O12 K4 C212 O211 163.1(12) 4_557 .
O112 K4 C212 O211 -142.0(11) 3 .
C402 K4 C212 O211 109.9(11) 2_658 .
Ti1 K4 C212 O211 -174.7(11) 4_557 .
K3 K4 C212 O211 -120.6(10) . .
O401 K4 C212 N213 -150.2(11) . .
O211 K4 C212 N213 118.8(17) . .
O311 K4 C212 N213 57(2) . .
O301 K4 C212 N213 41.0(11) . .
O211 K4 C212 N213 128.2(11) 2_658 .
O72 K4 C212 N213 -65.6(11) 4_557 .
O12 K4 C212 N213 -78.1(11) 4_557 .
O112 K4 C212 N213 -23.2(10) 3 .
C402 K4 C212 N213 -131.3(11) 2_658 .
Ti1 K4 C212 N213 -55.8(11) 4_557 .
K3 K4 C212 N213 -1.8(12) . .
O211 C212 N213 C215 175(2) . .
K4 C212 N213 C215 125.2(19) . .
O211 C212 N213 C214 -13(3) . .
K4 C212 N213 C214 -62.6(19) . .
O401 K4 O301 C302 9(6) . .
O211 K4 O301 C302 53(5) . .
O311 K4 O301 C302 -104(5) . .
O211 K4 O301 C302 -21(5) 2_658 .
O72 K4 O301 C302 -172(5) 4_557 .
O12 K4 O301 C302 128(5) 4_557 .
O112 K4 O301 C302 148(5) 3 .
C402 K4 O301 C302 -150(5) 2_658 .
C212 K4 O301 C302 71(5) . .
Ti1 K4 O301 C302 156(5) 4_557 .
K3 K4 O301 C302 -157(5) . .
O401 K4 O301 K3 166.5(11) . .
O211 K4 O301 K3 -150.3(3) . .
O311 K4 O301 K3 52.8(5) . .
O211 K4 O301 K3 135.8(3) 2_658 .
O72 K4 O301 K3 -15.1(3) 4_557 .
O12 K4 O301 K3 -74.5(3) 4_557 .
O112 K4 O301 K3 -54.5(2) 3 .
C402 K4 O301 K3 7(3) 2_658 .
C212 K4 O301 K3 -131.9(3) . .
Ti1 K4 O301 K3 -47.4(2) 4_557 .
O191 K3 O301 C302 -47.3(18) . .
O32 K3 O301 C302 11.1(16) . .
O112 K3 O301 C302 -122.9(16) 3 .
O311 K3 O301 C302 120.9(17) . .
O52 K3 O301 C302 60.6(16) 2_557 .
O72 K3 O301 C302 -174.1(16) 4_557 .
C72 K3 O301 C302 178.5(15) 4_557 .
C192 K3 O301 C302 -12(2) . .
C71 K3 O301 C302 -158.9(15) 4_557 .
K4 K3 O301 C302 172.5(17) . .
Ti2 K3 O301 C302 41.6(16) . .
O191 K3 O301 K4 140.2(5) . .
O32 K3 O301 K4 -161.4(3) . .
O112 K3 O301 K4 64.6(2) 3 .
O311 K3 O301 K4 -51.6(5) . .
O52 K3 O301 K4 -111.9(2) 2_557 .
O72 K3 O301 K4 13.4(3) 4_557 .
C72 K3 O301 K4 5.9(4) 4_557 .
C192 K3 O301 K4 175.0(8) . .
C71 K3 O301 K4 28.6(5) 4_557 .
Ti2 K3 O301 K4 -130.9(2) . .
K4 O301 C302 N303 -4(7) . .
K3 O301 C302 N303 -158.6(19) . .
O301 C302 N303 C304 162(2) . .
O301 C302 N303 C305 -8(4) . .
O401 K4 O311 C312 -29(3) . .
O211 K4 O311 C312 88(3) . .
O301 K4 O311 C312 139(3) . .
O211 K4 O311 C312 49(2) 2_658 .
O72 K4 O311 C312 -111(2) 4_557 .
O12 K4 O311 C312 -112(2) 4_557 .
O112 K4 O311 C312 -161(2) 3 .
C402 K4 O311 C312 -50(2) 2_658 .
C212 K4 O311 C312 122(2) . .
Ti1 K4 O311 C312 -128(2) 4_557 .
K3 K4 O311 C312 -169(3) . .
O401 K4 O311 K3 139.6(3) . .
O211 K4 O311 K3 -103.9(8) . .
O301 K4 O311 K3 -52.9(4) . .
O211 K4 O311 K3 -142.3(5) 2_658 .
O72 K4 O311 K3 58.0(3) 4_557 .
O12 K4 O311 K3 56.3(7) 4_557 .
O112 K4 O311 K3 7.9(4) 3 .
C402 K4 O311 K3 118.6(6) 2_658 .
C212 K4 O311 K3 -69.4(18) . .
Ti1 K4 O311 K3 40.7(4) 4_557 .
O191 K3 O311 C312 22(4) . .
O32 K3 O311 C312 -75(4) . .
O112 K3 O311 C312 153(4) 3 .
O301 K3 O311 C312 -146(4) . .
O52 K3 O311 C312 -27(4) 2_557 .
O72 K3 O311 C312 109(4) 4_557 .
C72 K3 O311 C312 84(4) 4_557 .
C192 K3 O311 C312 6(4) . .
C71 K3 O311 C312 81(4) 4_557 .
K4 K3 O311 C312 162(4) . .
Ti2 K3 O311 C312 -59(4) . .
O191 K3 O311 K4 -139.6(6) . .
O32 K3 O311 K4 122.8(4) . .
O112 K3 O311 K4 -9.4(5) 3 .
O301 K3 O311 K4 51.7(4) . .
O52 K3 O311 K4 171.0(5) 2_557 .
O72 K3 O311 K4 -52.8(3) 4_557 .
C72 K3 O311 K4 -77.9(4) 4_557 .
C192 K3 O311 K4 -155.7(5) . .
C71 K3 O311 K4 -81.5(4) 4_557 .
Ti2 K3 O311 K4 139.2(5) . .
K4 O311 C312 N313 -174(4) . .
K3 O311 C312 N313 29(9) . .
O311 C312 N313 C315 66(7) . .
O311 C312 N313 C314 -121(6) . .
O211 K4 O401 C402 119(7) . .
O311 K4 O401 C402 -88(7) . .
O301 K4 O401 C402 162(7) . .
O211 K4 O401 C402 -167(7) 2_658 .
O72 K4 O401 C402 -16(7) 4_557 .
O12 K4 O401 C402 39(7) 4_557 .
O112 K4 O401 C402 28(7) 3 .
C402 K4 O401 C402 -28(8) 2_658 .
C212 K4 O401 C402 100(7) . .
Ti1 K4 O401 C402 16(7) 4_557 .
K3 K4 O401 C402 -35(7) . .
O211 K4 O401 C402 146.3(11) . 2_658
O311 K4 O401 C402 -60.7(12) . 2_658
O301 K4 O401 C402 -170.1(16) . 2_658
O211 K4 O401 C402 -139.1(11) 2_658 2_658
O72 K4 O401 C402 11.5(11) 4_557 2_658
O12 K4 O401 C402 66.4(11) 4_557 2_658
O112 K4 O401 C402 55.9(11) 3 2_658
C212 K4 O401 C402 127.4(11) . 2_658
Ti1 K4 O401 C402 43.7(11) 4_557 2_658
K3 K4 O401 C402 -7.0(11) . 2_658
O211 K4 O401 K4 -37.7(2) . 2_658
O311 K4 O401 K4 115.3(5) . 2_658
O301 K4 O401 K4 5.9(12) . 2_658
O211 K4 O401 K4 36.9(2) 2_658 2_658
O72 K4 O401 K4 -172.5(2) 4_557 2_658
O12 K4 O401 K4 -117.59(19) 4_557 2_658
O112 K4 O401 K4 -128.1(3) 3 2_658
C402 K4 O401 K4 176.0(11) 2_658 2_658
C212 K4 O401 K4 -56.6(3) . 2_658
Ti1 K4 O401 K4 -140.34(15) 4_557 2_658
K3 K4 O401 K4 169.0(3) . 2_658
C402 O401 C402 N403 0.000(9) 2_658 .
K4 O401 C402 N403 29(8) . .
K4 O401 C402 N403 -175.2(13) 2_658 .
O401 C402 N403 C404 175.1(19) . .
O401 C402 N403 C404 -12(5) . 2_658
O401 C402 N403 C402 0.000(13) . 2_658
O411 C412 N413 C415 168(3) . .
O411 C412 N413 C414 -37(4) . .
