#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002461.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_7002461
loop_
_publ_author_name
'Howard, Ruth H.'
'Alonso-Moreno, Carlos'
'Broomfield, Lewis M.'
'Hughes, David L.'
'Wright, Joseph A.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and structures of complexes with axially chiral
 isoquinolinyl-naphtholate ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8667
_journal_page_last               8682
_journal_paper_doi               10.1039/b907982c
_journal_year                    2009
_chemical_formula_moiety         '2(C60 H70 N2 O4 Ti), 3(C4 H10 O)'
_chemical_formula_structural     '[Ti{OPr(i)}2{L(H)}2]'
_chemical_formula_sum            'C132 H170 N4 O11 Ti2'
_chemical_formula_weight         2084.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.2270(10)
_cell_angle_beta                 91.6590(10)
_cell_angle_gamma                107.0150(10)
_cell_formula_units_Z            3
_cell_length_a                   13.7337(4)
_cell_length_b                   16.2802(5)
_cell_length_c                   42.8540(14)
_cell_measurement_reflns_used    36779
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9089.6(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            146935
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2135
_refine_ls_number_reflns         40617
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+15.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                23409
_reflns_number_total             40617
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b907982c.txt
_cod_data_source_block           12
_cod_database_code               7002461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.29912(4) 0.34617(4) 0.611695(13) 0.01853(14) Uani 1 1 d . . .
N1 N 0.1415(2) 0.37335(18) 0.61205(6) 0.0204(6) Uani 1 1 d . . .
O1 O 0.27531(16) 0.34745(14) 0.65654(5) 0.0190(5) Uani 1 1 d . . .
C1 C 0.1789(2) 0.4463(2) 0.66551(7) 0.0181(7) Uani 1 1 d . . .
C2 C 0.2588(2) 0.4144(2) 0.67424(7) 0.0189(7) Uani 1 1 d . . .
C3 C 0.3218(2) 0.4510(2) 0.70311(7) 0.0187(7) Uani 1 1 d . . .
C4 C 0.3041(2) 0.5213(2) 0.72010(7) 0.0191(7) Uani 1 1 d . . .
H4 H 0.3419 0.5438 0.7397 0.023 Uiso 1 1 calc R . .
C5 C 0.2319(2) 0.5621(2) 0.70990(7) 0.0186(7) Uani 1 1 d . . .
C6 C 0.2251(3) 0.6405(2) 0.72657(8) 0.0232(7) Uani 1 1 d . . .
H6 H 0.2654 0.6628 0.7457 0.028 Uiso 1 1 calc R . .
C7 C 0.1623(3) 0.6852(2) 0.71604(8) 0.0243(8) Uani 1 1 d . . .
C8 C 0.1029(3) 0.6495(2) 0.68714(8) 0.0243(8) Uani 1 1 d . . .
H8 H 0.0603 0.6797 0.6789 0.029 Uiso 1 1 calc R . .
C9 C 0.1057(3) 0.5727(2) 0.67095(8) 0.0222(7) Uani 1 1 d . . .
H9 H 0.0638 0.5505 0.6521 0.027 Uiso 1 1 calc R . .
C10 C 0.1700(2) 0.5253(2) 0.68177(8) 0.0197(7) Uani 1 1 d . . .
C11 C 0.1044(2) 0.3976(2) 0.63907(7) 0.0186(7) Uani 1 1 d . . .
C12 C 0.0735(3) 0.3320(2) 0.58678(8) 0.0255(8) Uani 1 1 d . . .
H12 H 0.1001 0.3204 0.5671 0.031 Uiso 1 1 calc R . .
C13 C -0.0297(3) 0.3072(2) 0.58867(8) 0.0279(9) Uani 1 1 d . . .
H13 H -0.0732 0.2793 0.5706 0.033 Uiso 1 1 calc R . .
C14 C -0.0716(3) 0.3229(2) 0.61750(8) 0.0253(8) Uani 1 1 d . . .
C15 C -0.1780(3) 0.2896(2) 0.62180(10) 0.0323(9) Uani 1 1 d . . .
H15 H -0.2229 0.2564 0.6047 0.039 Uiso 1 1 calc R . .
C16 C -0.2160(3) 0.3048(2) 0.65012(10) 0.0326(9) Uani 1 1 d . . .
H16 H -0.2870 0.2823 0.6527 0.039 Uiso 1 1 calc R . .
C17 C -0.1496(3) 0.3541(2) 0.67564(9) 0.0286(8) Uani 1 1 d . . .
H17 H -0.1766 0.3649 0.6953 0.034 Uiso 1 1 calc R . .
C18 C -0.0465(3) 0.3866(2) 0.67253(8) 0.0242(8) Uani 1 1 d . . .
H18 H -0.0033 0.4194 0.6900 0.029 Uiso 1 1 calc R . .
C19 C -0.0040(2) 0.3717(2) 0.64328(8) 0.0202(7) Uani 1 1 d . . .
C30 C 0.4071(2) 0.4132(2) 0.71363(8) 0.0210(7) Uani 1 1 d . . .
C31 C 0.4904(3) 0.4279(3) 0.68976(8) 0.0286(8) Uani 1 1 d . . .
H31A H 0.5180 0.4900 0.6883 0.043 Uiso 1 1 calc R . .
H31B H 0.4610 0.3975 0.6691 0.043 Uiso 1 1 calc R . .
H31C H 0.5454 0.4056 0.6967 0.043 Uiso 1 1 calc R . .
C32 C 0.3632(3) 0.3161(2) 0.71646(8) 0.0283(8) Uani 1 1 d . . .
H32A H 0.4178 0.2937 0.7236 0.042 Uiso 1 1 calc R . .
H32B H 0.3334 0.2850 0.6959 0.042 Uiso 1 1 calc R . .
H32C H 0.3102 0.3076 0.7317 0.042 Uiso 1 1 calc R . .
C33 C 0.4579(3) 0.4572(3) 0.74598(8) 0.0298(9) Uani 1 1 d . . .
H33A H 0.4061 0.4506 0.7615 0.045 Uiso 1 1 calc R . .
H33B H 0.4907 0.5189 0.7448 0.045 Uiso 1 1 calc R . .
H33C H 0.5094 0.4302 0.7522 0.045 Uiso 1 1 calc R . .
C70 C 0.1570(3) 0.7723(2) 0.73295(9) 0.0317(9) Uani 1 1 d . . .
C71 C 0.2212(4) 0.7978(3) 0.76392(11) 0.0577(15) Uani 1 1 d . . .
H71A H 0.2918 0.7998 0.7601 0.087 Uiso 1 1 calc R . .
H71B H 0.1939 0.7551 0.7783 0.087 Uiso 1 1 calc R . .
H71C H 0.2193 0.8549 0.7733 0.087 Uiso 1 1 calc R . .
C72 C 0.1976(5) 0.8412(3) 0.71133(13) 0.0728(17) Uani 1 1 d . . .
H72A H 0.1930 0.8970 0.7212 0.109 Uiso 1 1 calc R . .
H72B H 0.1569 0.8252 0.6912 0.109 Uiso 1 1 calc R . .
H72C H 0.2689 0.8457 0.7076 0.109 Uiso 1 1 calc R . .
C73 C 0.0461(4) 0.7669(3) 0.73970(12) 0.0609(15) Uani 1 1 d . . .
H73A H 0.0209 0.7236 0.7541 0.091 Uiso 1 1 calc R . .
H73B H 0.0035 0.7502 0.7200 0.091 Uiso 1 1 calc R . .
H73C H 0.0432 0.8235 0.7494 0.091 Uiso 1 1 calc R . .
N11 N 0.1799(2) 0.20884(18) 0.61000(6) 0.0198(6) Uani 1 1 d . . .
O11 O 0.26975(17) 0.31909(14) 0.56610(5) 0.0212(5) Uani 1 1 d . . .
C101 C 0.2263(2) 0.1666(2) 0.55768(7) 0.0186(7) Uani 1 1 d . . .
C102 C 0.2773(2) 0.2470(2) 0.54907(7) 0.0194(7) Uani 1 1 d . . .
C103 C 0.3363(2) 0.2536(2) 0.52138(7) 0.0214(7) Uani 1 1 d . . .
C104 C 0.3487(3) 0.1776(2) 0.50685(8) 0.0238(8) Uani 1 1 d . . .
H104 H 0.3865 0.1804 0.4886 0.029 Uiso 1 1 calc R . .
C105 C 0.3087(2) 0.0960(2) 0.51755(7) 0.0215(7) Uani 1 1 d . . .
C106 C 0.3281(3) 0.0196(2) 0.50266(8) 0.0241(8) Uani 1 1 d . . .
H106 H 0.3696 0.0243 0.4852 0.029 Uiso 1 1 calc R . .
C107 C 0.2888(3) -0.0600(2) 0.51272(8) 0.0235(8) Uani 1 1 d . . .
C108 C 0.2300(3) -0.0647(2) 0.53931(8) 0.0245(8) Uani 1 1 d . . .
H108 H 0.2046 -0.1187 0.5472 0.029 Uiso 1 1 calc R . .
C109 C 0.2083(2) 0.0067(2) 0.55404(8) 0.0221(7) Uani 1 1 d . . .
H109 H 0.1679 0.0008 0.5718 0.027 Uiso 1 1 calc R . .
C110 C 0.2452(2) 0.0891(2) 0.54325(7) 0.0197(7) Uani 1 1 d . . .
C111 C 0.1515(2) 0.1602(2) 0.58211(7) 0.0188(7) Uani 1 1 d . . .
C112 C 0.0489(2) 0.1036(2) 0.57519(8) 0.0196(7) Uani 1 1 d . . .
C113 C 0.0080(3) 0.0679(2) 0.54391(8) 0.0241(8) Uani 1 1 d . . .
H113 H 0.0497 0.0804 0.5267 0.029 Uiso 1 1 calc R . .
C114 C -0.0903(3) 0.0160(2) 0.53850(8) 0.0288(8) Uani 1 1 d . . .
H114 H -0.1169 -0.0061 0.5176 0.035 Uiso 1 1 calc R . .
C115 C -0.1525(3) -0.0048(3) 0.56373(9) 0.0328(9) Uani 1 1 d . . .
H115 H -0.2198 -0.0432 0.5598 0.039 Uiso 1 1 calc R . .
C116 C -0.1172(3) 0.0296(2) 0.59398(8) 0.0267(8) Uani 1 1 d . . .
H116 H -0.1601 0.0153 0.6108 0.032 Uiso 1 1 calc R . .
C117 C -0.0166(3) 0.0865(2) 0.60019(8) 0.0213(7) Uani 1 1 d . . .
C118 C 0.0223(3) 0.1302(2) 0.63046(8) 0.0243(8) Uani 1 1 d . . .
H118 H -0.0163 0.1168 0.6482 0.029 Uiso 1 1 calc R . .
C119 C 0.1147(3) 0.1909(2) 0.63394(8) 0.0221(7) Uani 1 1 d . . .
H119 H 0.1359 0.2232 0.6541 0.027 Uiso 1 1 calc R . .
C130 C 0.3829(3) 0.3411(2) 0.50934(8) 0.0254(8) Uani 1 1 d . . .
C131 C 0.3009(3) 0.3875(3) 0.50486(9) 0.0320(9) Uani 1 1 d . . .
H13A H 0.2473 0.3518 0.4893 0.048 Uiso 1 1 calc R . .
H13B H 0.3324 0.4436 0.4975 0.048 Uiso 1 1 calc R . .
H13C H 0.2710 0.3965 0.5250 0.048 Uiso 1 1 calc R . .
C132 C 0.4696(3) 0.3971(2) 0.53283(9) 0.0321(9) Uani 1 1 d . . .
H13D H 0.4425 0.4056 0.5534 0.048 Uiso 1 1 calc R . .
H13E H 0.4992 0.4533 0.5254 0.048 Uiso 1 1 calc R . .
H13F H 0.5223 0.3680 0.5347 0.048 Uiso 1 1 calc R . .
C133 C 0.4286(3) 0.3301(3) 0.47719(9) 0.0361(9) Uani 1 1 d . . .
H13G H 0.4857 0.3062 0.4796 0.054 Uiso 1 1 calc R . .
H13H H 0.4530 0.3866 0.4694 0.054 Uiso 1 1 calc R . .
H13I H 0.3760 0.2907 0.4621 0.054 Uiso 1 1 calc R . .
C170 C 0.3024(3) -0.1444(2) 0.49572(8) 0.0290(9) Uani 1 1 d . . .
C171 C 0.3600(4) -0.1843(3) 0.51722(10) 0.0455(12) Uani 1 1 d . . .
H17A H 0.3654 -0.2389 0.5064 0.068 Uiso 1 1 calc R . .
H17B H 0.3235 -0.1954 0.5364 0.068 Uiso 1 1 calc R . .
H17C H 0.4285 -0.1444 0.5228 0.068 Uiso 1 1 calc R . .
C172 C 0.3594(5) -0.1281(3) 0.46581(12) 0.081(2) Uani 1 1 d . . .
H17D H 0.4281 -0.0886 0.4713 0.121 Uiso 1 1 calc R . .
H17E H 0.3224 -0.1022 0.4518 0.121 Uiso 1 1 calc R . .
H17F H 0.3641 -0.1831 0.4552 0.121 Uiso 1 1 calc R . .
C173 C 0.1963(4) -0.2084(3) 0.48674(13) 0.0627(16) Uani 1 1 d . . .
H17G H 0.2031 -0.2606 0.4745 0.094 Uiso 1 1 calc R . .
H17H H 0.1563 -0.1816 0.4741 0.094 Uiso 1 1 calc R . .
H17I H 0.1615 -0.2238 0.5059 0.094 Uiso 1 1 calc R . .
O21 O 0.40361(17) 0.30224(15) 0.61367(5) 0.0223(5) Uani 1 1 d . . .
C211 C 0.4634(3) 0.2482(2) 0.62092(8) 0.0233(7) Uani 1 1 d . . .
H211 H 0.5159 0.2803 0.6381 0.028 Uiso 1 1 calc R . .
C212 C 0.3972(3) 0.1664(3) 0.63251(9) 0.0340(9) Uani 1 1 d . . .
H21A H 0.3611 0.1821 0.6505 0.051 Uiso 1 1 calc R . .
H21B H 0.4402 0.1319 0.6389 0.051 Uiso 1 1 calc R . .
H21C H 0.3474 0.1326 0.6156 0.051 Uiso 1 1 calc R . .
C213 C 0.5183(3) 0.2285(2) 0.59193(9) 0.0311(9) Uani 1 1 d . . .
H21D H 0.4680 0.1947 0.5751 0.047 Uiso 1 1 calc R . .
H21E H 0.5643 0.1953 0.5972 0.047 Uiso 1 1 calc R . .
H21F H 0.5579 0.2829 0.5848 0.047 Uiso 1 1 calc R . .
O31 O 0.35955(17) 0.46060(14) 0.61245(5) 0.0225(5) Uani 1 1 d . . .
C311 C 0.3499(3) 0.5454(2) 0.61191(8) 0.0247(8) Uani 1 1 d . . .
H311 H 0.2765 0.5424 0.6137 0.030 Uiso 1 1 calc R . .
C312 C 0.3833(3) 0.5770(3) 0.58109(9) 0.0361(9) Uani 1 1 d . . .
H31D H 0.4550 0.5798 0.5790 0.054 Uiso 1 1 calc R . .
H31E H 0.3755 0.6347 0.5805 0.054 Uiso 1 1 calc R . .
H31F H 0.3412 0.5370 0.5637 0.054 Uiso 1 1 calc R . .
C313 C 0.4123(3) 0.6042(2) 0.64009(9) 0.0337(9) Uani 1 1 d . . .
H31G H 0.3877 0.5810 0.6595 0.051 Uiso 1 1 calc R . .
H31H H 0.4051 0.6624 0.6402 0.051 Uiso 1 1 calc R . .
H31I H 0.4843 0.6071 0.6387 0.051 Uiso 1 1 calc R . .
Ti2 Ti 0.30451(4) 0.67256(4) 0.940737(13) 0.01762(14) Uani 1 1 d . . .
N41 N 0.1781(2) 0.53918(17) 0.93906(6) 0.0184(6) Uani 1 1 d . . .
O41 O 0.26805(16) 0.64735(14) 0.89527(5) 0.0190(5) Uani 1 1 d . . .
C401 C 0.2200(2) 0.4941(2) 0.88644(7) 0.0177(7) Uani 1 1 d . . .
C402 C 0.2749(2) 0.5748(2) 0.87845(7) 0.0184(7) Uani 1 1 d . . .
C403 C 0.3375(2) 0.5812(2) 0.85169(7) 0.0181(7) Uani 1 1 d . . .
C404 C 0.3471(2) 0.5048(2) 0.83670(7) 0.0194(7) Uani 1 1 d . . .
H404 H 0.3863 0.5076 0.8187 0.023 Uiso 1 1 calc R . .
C405 C 0.3024(2) 0.4228(2) 0.84640(7) 0.0184(7) Uani 1 1 d . . .
C406 C 0.3214(2) 0.3467(2) 0.83139(8) 0.0224(7) Uani 1 1 d . . .
H406 H 0.3632 0.3517 0.8140 0.027 Uiso 1 1 calc R . .
C407 C 0.2813(2) 0.2667(2) 0.84115(8) 0.0221(8) Uani 1 1 d . . .
C408 C 0.2201(2) 0.2618(2) 0.86737(8) 0.0228(7) Uani 1 1 d . . .
H408 H 0.1926 0.2075 0.8749 0.027 Uiso 1 1 calc R . .
C409 C 0.1994(3) 0.3337(2) 0.88218(8) 0.0222(7) Uani 1 1 d . . .
H409 H 0.1584 0.3276 0.8998 0.027 Uiso 1 1 calc R . .
C410 C 0.2375(2) 0.4163(2) 0.87194(7) 0.0187(7) Uani 1 1 d . . .
C411 C 0.1468(2) 0.4891(2) 0.91151(7) 0.0178(7) Uani 1 1 d . . .
C412 C 0.1167(2) 0.5240(2) 0.96389(8) 0.0206(7) Uani 1 1 d . . .
H412 H 0.1399 0.5584 0.9835 0.025 Uiso 1 1 calc R . .
C413 C 0.0245(3) 0.4625(2) 0.96176(8) 0.0235(8) Uani 1 1 d . . .
H413 H -0.0122 0.4511 0.9800 0.028 Uiso 1 1 calc R . .
C414 C -0.0165(2) 0.4154(2) 0.93231(8) 0.0206(7) Uani 1 1 d . . .
C415 C -0.1159(3) 0.3551(2) 0.92792(8) 0.0258(8) Uani 1 1 d . . .
H415 H -0.1554 0.3419 0.9456 0.031 Uiso 1 1 calc R . .
C416 C -0.1551(3) 0.3160(2) 0.89853(8) 0.0266(8) Uani 1 1 d . . .
H416 H -0.2208 0.2747 0.8959 0.032 Uiso 1 1 calc R . .
C417 C -0.0977(3) 0.3372(2) 0.87211(8) 0.0254(8) Uani 1 1 d . . .
H417 H -0.1272 0.3130 0.8516 0.030 Uiso 1 1 calc R . .
C418 C -0.0001(3) 0.3921(2) 0.87570(8) 0.0231(8) Uani 1 1 d . . .
H418 H 0.0382 0.4041 0.8578 0.028 Uiso 1 1 calc R . .
C419 C 0.0442(2) 0.4314(2) 0.90619(7) 0.0188(7) Uani 1 1 d . . .
C430 C 0.3945(2) 0.6695(2) 0.84158(8) 0.0212(7) Uani 1 1 d . . .
C431 C 0.4800(3) 0.7173(2) 0.86687(8) 0.0265(8) Uani 1 1 d . . .
H43A H 0.4501 0.7262 0.8870 0.040 Uiso 1 1 calc R . .
H43B H 0.5176 0.7734 0.8606 0.040 Uiso 1 1 calc R . .
H43C H 0.5266 0.6825 0.8691 0.040 Uiso 1 1 calc R . .
C432 C 0.3204(3) 0.7229(2) 0.83668(9) 0.0284(8) Uani 1 1 d . . .
H43D H 0.2885 0.7322 0.8564 0.043 Uiso 1 1 calc R . .
H43E H 0.2675 0.6915 0.8202 0.043 Uiso 1 1 calc R . .
H43F H 0.3581 0.7789 0.8303 0.043 Uiso 1 1 calc R . .
C433 C 0.4442(3) 0.6595(2) 0.81019(8) 0.0277(8) Uani 1 1 d . . .
H43G H 0.4777 0.7168 0.8041 0.042 Uiso 1 1 calc R . .
H43H H 0.3916 0.6266 0.7939 0.042 Uiso 1 1 calc R . .
H43I H 0.4948 0.6286 0.8126 0.042 Uiso 1 1 calc R . .
C470 C 0.2992(3) 0.1836(2) 0.82501(8) 0.0281(8) Uani 1 1 d . . .
C471 C 0.3493(3) 0.1417(3) 0.84885(9) 0.0367(10) Uani 1 1 d . . .
H47A H 0.3613 0.0893 0.8383 0.055 Uiso 1 1 calc R . .
H47B H 0.3041 0.1263 0.8659 0.055 Uiso 1 1 calc R . .
H47C H 0.4145 0.1826 0.8575 0.055 Uiso 1 1 calc R . .
C472 C 0.3689(4) 0.2010(3) 0.79762(10) 0.0500(13) Uani 1 1 d . . .
H47D H 0.4341 0.2435 0.8052 0.075 Uiso 1 1 calc R . .
H47E H 0.3361 0.2236 0.7813 0.075 Uiso 1 1 calc R . .
H47F H 0.3808 0.1469 0.7888 0.075 Uiso 1 1 calc R . .
C473 C 0.1944(3) 0.1199(3) 0.81278(12) 0.0524(14) Uani 1 1 d . . .
H47G H 0.1614 0.1464 0.7978 0.079 Uiso 1 1 calc R . .
H47H H 0.1513 0.1065 0.8305 0.079 Uiso 1 1 calc R . .
H47I H 0.2039 0.0666 0.8023 0.079 Uiso 1 1 calc R . .
N51 N 0.1518(2) 0.70763(18) 0.94291(6) 0.0206(6) Uani 1 1 d . . .
O51 O 0.28780(16) 0.67444(14) 0.98597(5) 0.0193(5) Uani 1 1 d . . .
C501 C 0.1997(2) 0.7783(2) 0.99663(7) 0.0188(7) Uani 1 1 d . . .
C502 C 0.2779(2) 0.7436(2) 1.00420(7) 0.0185(7) Uani 1 1 d . . .
C503 C 0.3459(2) 0.7794(2) 1.03179(7) 0.0198(7) Uani 1 1 d . . .
C504 C 0.3362(3) 0.8533(2) 1.04866(8) 0.0224(7) Uani 1 1 d . . .
H504 H 0.3786 0.8765 1.0674 0.027 Uiso 1 1 calc R . .
C505 C 0.2654(2) 0.8966(2) 1.03936(8) 0.0209(7) Uani 1 1 d . . .
C506 C 0.2665(3) 0.9781(2) 1.05557(8) 0.0251(8) Uani 1 1 d . . .
H506 H 0.3116 1.0013 1.0737 0.030 Uiso 1 1 calc R . .
C507 C 0.2040(3) 1.0246(2) 1.04576(8) 0.0254(8) Uani 1 1 d . . .
C508 C 0.1369(3) 0.9871(2) 1.01880(8) 0.0247(8) Uani 1 1 d . . .
H508 H 0.0938 1.0179 1.0114 0.030 Uiso 1 1 calc R . .
C509 C 0.1321(3) 0.9078(2) 1.00302(8) 0.0242(8) Uani 1 1 d . . .
H509 H 0.0852 0.8846 0.9853 0.029 Uiso 1 1 calc R . .
C510 C 0.1967(2) 0.8600(2) 1.01293(7) 0.0197(7) Uani 1 1 d . . .
C511 C 0.1211(2) 0.7316(2) 0.97113(7) 0.0184(7) Uani 1 1 d . . .
C512 C 0.0792(3) 0.6706(2) 0.91843(8) 0.0225(8) Uani 1 1 d . . .
H512 H 0.1018 0.6607 0.8980 0.027 Uiso 1 1 calc R . .
C513 C -0.0224(3) 0.6476(2) 0.92201(8) 0.0260(8) Uani 1 1 d . . .
H513 H -0.0693 0.6234 0.9043 0.031 Uiso 1 1 calc R . .
C514 C -0.0585(3) 0.6599(2) 0.95228(8) 0.0234(8) Uani 1 1 d . . .
C515 C -0.1623(3) 0.6253(2) 0.95867(9) 0.0300(9) Uani 1 1 d . . .
H515 H -0.2108 0.5942 0.9421 0.036 Uiso 1 1 calc R . .
C516 C -0.1935(3) 0.6362(3) 0.98829(9) 0.0330(9) Uani 1 1 d . . .
H516 H -0.2630 0.6118 0.9924 0.040 Uiso 1 1 calc R . .
C517 C -0.1224(3) 0.6836(2) 1.01296(9) 0.0310(9) Uani 1 1 d . . .
H517 H -0.1450 0.6920 1.0335 0.037 Uiso 1 1 calc R . .
C518 C -0.0213(3) 0.7178(2) 1.00790(8) 0.0248(8) Uani 1 1 d . . .
H518 H 0.0253 0.7493 1.0249 0.030 Uiso 1 1 calc R . .
C519 C 0.0144(2) 0.7065(2) 0.97727(8) 0.0195(7) Uani 1 1 d . . .
C530 C 0.4283(3) 0.7377(2) 1.04140(8) 0.0226(8) Uani 1 1 d . . .
C531 C 0.3788(3) 0.6412(2) 1.04493(9) 0.0287(8) Uani 1 1 d . . .
H53A H 0.3451 0.6104 1.0247 0.043 Uiso 1 1 calc R . .
H53B H 0.3283 0.6360 1.0609 0.043 Uiso 1 1 calc R . .
H53C H 0.4316 0.6158 1.0514 0.043 Uiso 1 1 calc R . .
C532 C 0.5086(3) 0.7477(3) 1.01660(8) 0.0295(9) Uani 1 1 d . . .
H53D H 0.5605 0.7209 1.0227 0.044 Uiso 1 1 calc R . .
H53E H 0.5410 0.8093 1.0153 0.044 Uiso 1 1 calc R . .
H53F H 0.4754 0.7192 0.9961 0.044 Uiso 1 1 calc R . .
C533 C 0.4841(3) 0.7813(3) 1.07347(8) 0.0317(9) Uani 1 1 d . . .
H53G H 0.5317 0.7504 1.0796 0.048 Uiso 1 1 calc R . .
H53H H 0.4340 0.7795 1.0894 0.048 Uiso 1 1 calc R . .
H53I H 0.5219 0.8416 1.0717 0.048 Uiso 1 1 calc R . .
C570 C 0.2078(3) 1.1149(2) 1.06177(9) 0.0333(9) Uani 1 1 d . . .
C571 C 0.2452(5) 1.1799(3) 1.03821(13) 0.0670(16) Uani 1 1 d . . .
H57A H 0.2476 1.2379 1.0478 0.101 Uiso 1 1 calc R . .
H57B H 0.1983 1.1636 1.0194 0.101 Uiso 1 1 calc R . .
H57C H 0.3136 1.1797 1.0324 0.101 Uiso 1 1 calc R . .
C572 C 0.2792(4) 1.1419(3) 1.09152(11) 0.0596(16) Uani 1 1 d . . .
H57D H 0.3486 1.1436 1.0861 0.089 Uiso 1 1 calc R . .
H57E H 0.2558 1.1001 1.1065 0.089 Uiso 1 1 calc R . .
H57F H 0.2791 1.1995 1.1010 0.089 Uiso 1 1 calc R . .
C573 C 0.1003(3) 1.1155(3) 1.07070(12) 0.0529(13) Uani 1 1 d . . .
H57G H 0.0767 1.0752 1.0862 0.079 Uiso 1 1 calc R . .
H57H H 0.0534 1.0977 1.0519 0.079 Uiso 1 1 calc R . .
H57I H 0.1024 1.1740 1.0797 0.079 Uiso 1 1 calc R . .
O22 O 0.37247(17) 0.78477(14) 0.94152(5) 0.0240(5) Uani 1 1 d . . .
C221 C 0.3691(4) 0.8719(3) 0.94168(11) 0.0535(13) Uani 1 1 d . . .
H221 H 0.2981 0.8709 0.9466 0.064 Uiso 1 1 calc R . .
C222 C 0.3848(6) 0.9027(3) 0.91190(12) 0.092(2) Uani 1 1 d . . .
H22A H 0.4536 0.9046 0.9059 0.138 Uiso 1 1 calc R . .
H22B H 0.3771 0.9609 0.9132 0.138 Uiso 1 1 calc R . .
H22C H 0.3344 0.8638 0.8961 0.138 Uiso 1 1 calc R . .
C223 C 0.4384(4) 0.9293(3) 0.96857(11) 0.0534(13) Uani 1 1 d . . .
H22D H 0.5086 0.9280 0.9659 0.080 Uiso 1 1 calc R . .
H22E H 0.4160 0.9083 0.9885 0.080 Uiso 1 1 calc R . .
H22F H 0.4356 0.9888 0.9687 0.080 Uiso 1 1 calc R . .
O32 O 0.40214(17) 0.62001(15) 0.93970(5) 0.0224(5) Uani 1 1 d . . .
C321 C 0.4446(2) 0.5497(2) 0.93639(9) 0.0255(8) Uani 1 1 d . . .
H321 H 0.4292 0.5204 0.9143 0.031 Uiso 1 1 calc R . .
C322 C 0.5599(3) 0.5864(2) 0.94255(9) 0.0316(9) Uani 1 1 d . . .
H32D H 0.5873 0.6273 0.9275 0.047 Uiso 1 1 calc R . .
H32E H 0.5908 0.5391 0.9401 0.047 Uiso 1 1 calc R . .
H32F H 0.5758 0.6163 0.9640 0.047 Uiso 1 1 calc R . .
C323 C 0.3970(3) 0.4851(3) 0.95856(13) 0.0535(13) Uani 1 1 d . . .
H32G H 0.4135 0.5126 0.9803 0.080 Uiso 1 1 calc R . .
H32H H 0.4240 0.4355 0.9554 0.080 Uiso 1 1 calc R . .
H32I H 0.3228 0.4652 0.9543 0.080 Uiso 1 1 calc R . .
Ti3 Ti 0.68892(4) 0.99514(4) 0.721639(14) 0.01889(14) Uani 1 1 d . . .
N61 N 0.80809(19) 1.13172(17) 0.72536(6) 0.0163(6) Uani 1 1 d . . .
O61 O 0.72700(17) 1.01347(14) 0.76663(5) 0.0203(5) Uani 1 1 d . . .
C601 C 0.7662(2) 1.1651(2) 0.77901(7) 0.0185(7) Uani 1 1 d . . .
C602 C 0.7152(2) 1.0813(2) 0.78532(8) 0.0195(7) Uani 1 1 d . . .
C603 C 0.6508(2) 1.0670(2) 0.81139(8) 0.0207(7) Uani 1 1 d . . .
C604 C 0.6352(2) 1.1392(2) 0.82784(8) 0.0218(7) Uani 1 1 d . . .
H604 H 0.5939 1.1312 0.8453 0.026 Uiso 1 1 calc R . .
C605 C 0.6769(2) 1.2245(2) 0.82031(8) 0.0196(7) Uani 1 1 d . . .
C606 C 0.6512(2) 1.2952(2) 0.83692(8) 0.0207(7) Uani 1 1 d . . .
H606 H 0.6066 1.2844 0.8535 0.025 Uiso 1 1 calc R . .
C607 C 0.6888(2) 1.3786(2) 0.82977(7) 0.0201(7) Uani 1 1 d . . .
C608 C 0.7551(2) 1.3920(2) 0.80482(8) 0.0216(7) Uani 1 1 d . . .
H608 H 0.7821 1.4489 0.7993 0.026 Uiso 1 1 calc R . .
C609 C 0.7815(2) 1.3251(2) 0.78827(8) 0.0208(7) Uani 1 1 d . . .
H609 H 0.8254 1.3369 0.7715 0.025 Uiso 1 1 calc R . .
C610 C 0.7445(2) 1.2389(2) 0.79575(7) 0.0185(7) Uani 1 1 d . . .
C611 C 0.8386(2) 1.1767(2) 0.75387(7) 0.0184(7) Uani 1 1 d . . .
C612 C 0.8695(2) 1.1527(2) 0.70069(7) 0.0206(7) Uani 1 1 d . . .
H612 H 0.8470 1.1214 0.6805 0.025 Uiso 1 1 calc R . .
C613 C 0.9605(3) 1.2159(2) 0.70395(8) 0.0218(7) Uani 1 1 d . . .
H613 H 0.9970 1.2320 0.6860 0.026 Uiso 1 1 calc R . .
C614 C 1.0005(2) 1.2576(2) 0.73427(8) 0.0207(7) Uani 1 1 d . . .
C615 C 1.0993(3) 1.3200(2) 0.73959(8) 0.0263(8) Uani 1 1 d . . .
H615 H 1.1379 1.3391 0.7223 0.032 Uiso 1 1 calc R . .
C616 C 1.1381(3) 1.3520(2) 0.76991(9) 0.0310(9) Uani 1 1 d . . .
H616 H 1.2038 1.3931 0.7735 0.037 Uiso 1 1 calc R . .
C617 C 1.0808(3) 1.3243(2) 0.79579(8) 0.0271(8) Uani 1 1 d . . .
H617 H 1.1100 1.3442 0.8166 0.032 Uiso 1 1 calc R . .
C618 C 0.9841(2) 1.2691(2) 0.79104(8) 0.0218(7) Uani 1 1 d . . .
H618 H 0.9456 1.2528 0.8086 0.026 Uiso 1 1 calc R . .
C619 C 0.9401(2) 1.2357(2) 0.76005(7) 0.0178(7) Uani 1 1 d . . .
C630 C 0.5983(3) 0.9751(2) 0.81927(8) 0.0260(8) Uani 1 1 d . . .
C631 C 0.5142(3) 0.9285(3) 0.79342(9) 0.0365(9) Uani 1 1 d . . .
H63A H 0.4798 0.8700 0.7983 0.055 Uiso 1 1 calc R . .
H63B H 0.5448 0.9249 0.7731 0.055 Uiso 1 1 calc R . .
H63C H 0.4646 0.9609 0.7923 0.055 Uiso 1 1 calc R . .
C632 C 0.6759(3) 0.9238(3) 0.82196(9) 0.0346(9) Uani 1 1 d . . .
H63D H 0.7310 0.9557 0.8377 0.052 Uiso 1 1 calc R . .
H63E H 0.7044 0.9161 0.8015 0.052 Uiso 1 1 calc R . .
H63F H 0.6416 0.8670 0.8284 0.052 Uiso 1 1 calc R . .
C633 C 0.5479(3) 0.9768(3) 0.85065(9) 0.0346(9) Uani 1 1 d . . .
H63G H 0.5996 1.0074 0.8675 0.052 Uiso 1 1 calc R . .
H63H H 0.5160 0.9174 0.8551 0.052 Uiso 1 1 calc R . .
H63I H 0.4957 1.0067 0.8494 0.052 Uiso 1 1 calc R . .
C670 C 0.6621(3) 1.4556(2) 0.84772(8) 0.0234(8) Uani 1 1 d . . .
C671 C 0.6216(3) 1.5045(2) 0.82408(9) 0.0317(9) Uani 1 1 d . . .
H67A H 0.5593 1.4657 0.8127 0.048 Uiso 1 1 calc R . .
H67B H 0.6733 1.5243 0.8091 0.048 Uiso 1 1 calc R . .
H67C H 0.6065 1.5545 0.8354 0.048 Uiso 1 1 calc R . .
C672 C 0.7599(3) 1.5171(2) 0.86543(9) 0.0340(9) Uani 1 1 d . . .
H67D H 0.7440 1.5663 0.8771 0.051 Uiso 1 1 calc R . .
H67E H 0.8108 1.5381 0.8503 0.051 Uiso 1 1 calc R . .
H67F H 0.7870 1.4859 0.8802 0.051 Uiso 1 1 calc R . .
C673 C 0.5811(3) 1.4272(3) 0.87121(8) 0.0325(9) Uani 1 1 d . . .
H67G H 0.5629 1.4776 0.8808 0.049 Uiso 1 1 calc R . .
H67H H 0.6081 1.4007 0.8876 0.049 Uiso 1 1 calc R . .
H67I H 0.5203 1.3849 0.8603 0.049 Uiso 1 1 calc R . .
N71 N 0.8455(2) 0.96732(18) 0.71798(6) 0.0212(6) Uani 1 1 d . . .
O71 O 0.70572(17) 0.99759(14) 0.67618(5) 0.0209(5) Uani 1 1 d . . .
C701 C 0.7868(2) 0.8881(2) 0.66622(7) 0.0190(7) Uani 1 1 d . . .
C702 C 0.7110(2) 0.9253(2) 0.65859(7) 0.0187(7) Uani 1 1 d . . .
C703 C 0.6388(2) 0.8875(2) 0.63195(7) 0.0197(7) Uani 1 1 d . . .
C704 C 0.6426(3) 0.8095(2) 0.61675(8) 0.0232(8) Uani 1 1 d . . .
H704 H 0.5974 0.7847 0.5987 0.028 Uiso 1 1 calc R . .
C705 C 0.7098(2) 0.7641(2) 0.62639(7) 0.0198(7) Uani 1 1 d . . .
C706 C 0.7029(3) 0.6790(2) 0.61241(8) 0.0220(7) Uani 1 1 d . . .
H706 H 0.6553 0.6540 0.5950 0.026 Uiso 1 1 calc R . .
C707 C 0.7620(3) 0.6315(2) 0.62304(8) 0.0228(7) Uani 1 1 d . . .
C708 C 0.8325(3) 0.6706(2) 0.64909(8) 0.0240(8) Uani 1 1 d . . .
H708 H 0.8730 0.6386 0.6573 0.029 Uiso 1 1 calc R . .
C709 C 0.8438(3) 0.7536(2) 0.66281(8) 0.0236(8) Uani 1 1 d . . .
H709 H 0.8929 0.7779 0.6799 0.028 Uiso 1 1 calc R . .
C710 C 0.7835(2) 0.8038(2) 0.65186(7) 0.0187(7) Uani 1 1 d . . .
C711 C 0.8705(2) 0.9371(2) 0.69004(8) 0.0196(7) Uani 1 1 d . . .
C712 C 0.9224(3) 1.0085(2) 0.74072(8) 0.0262(8) Uani 1 1 d . . .
H712 H 0.9041 1.0235 0.7613 0.031 Uiso 1 1 calc R . .
C713 C 1.0231(3) 1.0286(2) 0.73515(9) 0.0290(9) Uani 1 1 d . . .
H713 H 1.0732 1.0573 0.7516 0.035 Uiso 1 1 calc R . .
C714 C 1.0536(3) 1.0070(2) 0.70489(8) 0.0261(8) Uani 1 1 d . . .
C715 C 1.1562(3) 1.0333(2) 0.69652(10) 0.0320(9) Uani 1 1 d . . .
H715 H 1.2080 1.0685 0.7115 0.038 Uiso 1 1 calc R . .
C716 C 1.1814(3) 1.0088(3) 0.66721(10) 0.0347(9) Uani 1 1 d . . .
H716 H 1.2507 1.0260 0.6621 0.042 Uiso 1 1 calc R . .
C717 C 1.1052(3) 0.9579(3) 0.64444(9) 0.0332(9) Uani 1 1 d . . .
H717 H 1.1236 0.9405 0.6241 0.040 Uiso 1 1 calc R . .
C718 C 1.0047(3) 0.9334(2) 0.65142(8) 0.0255(8) Uani 1 1 d . . .
H718 H 0.9540 0.9004 0.6357 0.031 Uiso 1 1 calc R . .
C719 C 0.9756(3) 0.9568(2) 0.68193(8) 0.0223(7) Uani 1 1 d . . .
C730 C 0.5586(3) 0.9313(2) 0.62219(8) 0.0237(8) Uani 1 1 d . . .
C731 C 0.6118(3) 1.0265(2) 0.61692(9) 0.0302(9) Uani 1 1 d . . .
H73D H 0.5606 1.0529 0.6100 0.045 Uiso 1 1 calc R . .
H73E H 0.6613 1.0277 0.6008 0.045 Uiso 1 1 calc R . .
H73F H 0.6473 1.0590 0.6367 0.045 Uiso 1 1 calc R . .
C732 C 0.4816(3) 0.9276(3) 0.64767(9) 0.0304(9) Uani 1 1 d . . .
H73G H 0.4306 0.9550 0.6413 0.046 Uiso 1 1 calc R . .
H73H H 0.5174 0.9583 0.6676 0.046 Uiso 1 1 calc R . .
H73I H 0.4476 0.8670 0.6503 0.046 Uiso 1 1 calc R . .
C733 C 0.4997(3) 0.8858(3) 0.59095(9) 0.0351(10) Uani 1 1 d . . .
H73J H 0.4633 0.8255 0.5933 0.053 Uiso 1 1 calc R . .
H73K H 0.5477 0.8872 0.5744 0.053 Uiso 1 1 calc R . .
H73L H 0.4505 0.9156 0.5852 0.053 Uiso 1 1 calc R . .
C770 C 0.7486(3) 0.5371(2) 0.60903(8) 0.0256(8) Uani 1 1 d . . .
C771 C 0.6727(3) 0.4770(3) 0.62799(12) 0.0530(13) Uani 1 1 d . . .
H77A H 0.6070 0.4890 0.6266 0.079 Uiso 1 1 calc R . .
H77B H 0.6987 0.4866 0.6500 0.079 Uiso 1 1 calc R . .
H77C H 0.6637 0.4167 0.6195 0.079 Uiso 1 1 calc R . .
C772 C 0.7086(4) 0.5214(3) 0.57456(10) 0.0557(14) Uani 1 1 d . . .
H77D H 0.7045 0.4622 0.5658 0.084 Uiso 1 1 calc R . .
H77E H 0.7550 0.5627 0.5627 0.084 Uiso 1 1 calc R . .
H77F H 0.6406 0.5292 0.5731 0.084 Uiso 1 1 calc R . .
C773 C 0.8503(3) 0.5161(2) 0.61049(10) 0.0369(10) Uani 1 1 d . . .
H77G H 0.8732 0.5183 0.6325 0.055 Uiso 1 1 calc R . .
H77H H 0.9014 0.5586 0.6003 0.055 Uiso 1 1 calc R . .
H77I H 0.8411 0.4580 0.5996 0.055 Uiso 1 1 calc R . .
O23 O 0.62310(17) 0.88258(15) 0.71877(6) 0.0254(5) Uani 1 1 d . . .
C231 C 0.5949(3) 0.7909(2) 0.71203(10) 0.0388(10) Uani 1 1 d . . .
H231 H 0.6063 0.7754 0.6895 0.047 Uiso 1 1 calc R . .
C232 C 0.4832(4) 0.7539(3) 0.71722(11) 0.0572(14) Uani 1 1 d . . .
H23A H 0.4721 0.7655 0.7395 0.086 Uiso 1 1 calc R . .
H23B H 0.4618 0.6913 0.7108 0.086 Uiso 1 1 calc R . .
H23C H 0.4432 0.7809 0.7046 0.086 Uiso 1 1 calc R . .
C233 C 0.6637(4) 0.7576(3) 0.73295(15) 0.0723(17) Uani 1 1 d . . .
H23D H 0.7347 0.7806 0.7277 0.108 Uiso 1 1 calc R . .
H23E H 0.6430 0.6943 0.7295 0.108 Uiso 1 1 calc R . .
H23F H 0.6573 0.7768 0.7551 0.108 Uiso 1 1 calc R . .
O33 O 0.58921(17) 1.04601(15) 0.72419(5) 0.0239(5) Uani 1 1 d . . .
C331 C 0.5438(3) 1.1139(2) 0.72908(9) 0.0299(9) Uani 1 1 d . . .
H331 H 0.5578 1.1396 0.7516 0.036 Uiso 1 1 calc R . .
C332 C 0.5909(3) 1.1839(3) 0.70855(12) 0.0499(12) Uani 1 1 d . . .
H33D H 0.6643 1.2073 0.7141 0.075 Uiso 1 1 calc R . .
H33E H 0.5590 1.2305 0.7120 0.075 Uiso 1 1 calc R . .
H33F H 0.5796 1.1592 0.6864 0.075 Uiso 1 1 calc R . .
C333 C 0.4293(3) 1.0767(3) 0.72241(10) 0.0363(10) Uani 1 1 d . . .
H33G H 0.4146 1.0498 0.7005 0.055 Uiso 1 1 calc R . .
H33H H 0.3975 1.1232 0.7259 0.055 Uiso 1 1 calc R . .
H33I H 0.4020 1.0331 0.7365 0.055 Uiso 1 1 calc R . .
C811 C 0.0991(4) 0.7394(3) 0.60627(12) 0.0541(12) Uani 1 1 d DU . .
H81A H 0.0714 0.6758 0.6014 0.065 Uiso 1 1 calc R . .
H81B H 0.0680 0.7578 0.6253 0.065 Uiso 1 1 calc R . .
C812 C 0.2132(4) 0.7649(4) 0.61209(13) 0.0621(14) Uani 1 1 d DU . .
H81C H 0.2435 0.7459 0.5932 0.093 Uiso 1 1 calc R . .
H81D H 0.2303 0.7374 0.6298 0.093 Uiso 1 1 calc R . .
H81E H 0.2401 0.8279 0.6170 0.093 Uiso 1 1 calc R . .
C813 C -0.0317(3) 0.7584(3) 0.57317(12) 0.0553(13) Uani 1 1 d DU . .
H81F H -0.0658 0.7754 0.5918 0.066 Uiso 1 1 calc R . .
H81G H -0.0604 0.6951 0.5674 0.066 Uiso 1 1 calc R . .
C814 C -0.0507(4) 0.8042(4) 0.54657(16) 0.0816(19) Uani 1 1 d DU . .
H81H H -0.0193 0.8667 0.5520 0.122 Uiso 1 1 calc R . .
H81I H -0.1243 0.7921 0.5423 0.122 Uiso 1 1 calc R . .
H81J H -0.0209 0.7842 0.5278 0.122 Uiso 1 1 calc R . .
O81 O 0.0752(2) 0.7799(2) 0.58061(8) 0.0473(8) Uani 1 1 d DU . .
C821 C 1.0169(4) 0.5468(3) 0.78932(14) 0.0612(14) Uani 1 1 d U . .
H82A H 1.0763 0.5745 0.7776 0.073 Uiso 1 1 calc R . .
H82B H 1.0070 0.4836 0.7868 0.073 Uiso 1 1 calc R . .
C822 C 1.0361(4) 0.5820(4) 0.82350(14) 0.0763(17) Uani 1 1 d U . .
H82C H 1.0443 0.6442 0.8259 0.114 Uiso 1 1 calc R . .
H82D H 1.0984 0.5721 0.8318 0.114 Uiso 1 1 calc R . .
H82E H 0.9782 0.5526 0.8351 0.114 Uiso 1 1 calc R . .
C823 C 0.9014(5) 0.5328(3) 0.74504(12) 0.0696(15) Uani 1 1 d U . .
H82F H 0.8881 0.4693 0.7419 0.084 Uiso 1 1 calc R . .
H82G H 0.9587 0.5593 0.7323 0.084 Uiso 1 1 calc R . .
C824 C 0.8078(5) 0.5553(5) 0.73478(14) 0.098(2) Uani 1 1 d U . .
H82H H 0.7508 0.5275 0.7470 0.147 Uiso 1 1 calc R . .
H82I H 0.7904 0.5348 0.7124 0.147 Uiso 1 1 calc R . .
H82J H 0.8211 0.6182 0.7382 0.147 Uiso 1 1 calc R . .
O82 O 0.9269(2) 0.5641(2) 0.77702(7) 0.0475(8) Uani 1 1 d U . .
C831 C 0.1162(5) 0.1081(4) 0.93318(13) 0.0763(17) Uani 1 1 d U . .
H83A H 0.0677 0.0900 0.9495 0.092 Uiso 1 1 calc R . .
H83B H 0.1512 0.1708 0.9382 0.092 Uiso 1 1 calc R . .
C832 C 0.1925(5) 0.0597(5) 0.93309(14) 0.0869(19) Uani 1 1 d U . .
H83C H 0.1576 -0.0024 0.9283 0.130 Uiso 1 1 calc R . .
H83D H 0.2292 0.0712 0.9538 0.130 Uiso 1 1 calc R . .
H83E H 0.2410 0.0783 0.9171 0.130 Uiso 1 1 calc R . .
C833 C -0.0179(4) 0.1303(4) 0.90232(17) 0.0817(18) Uani 1 1 d U . .
H83F H 0.0099 0.1939 0.9075 0.098 Uiso 1 1 calc R . .
H83G H -0.0677 0.1080 0.9179 0.098 Uiso 1 1 calc R . .
C834 C -0.0687(5) 0.1087(4) 0.8702(2) 0.101(2) Uani 1 1 d U . .
H83H H -0.0197 0.1334 0.8550 0.151 Uiso 1 1 calc R . .
H83I H -0.1263 0.1326 0.8694 0.151 Uiso 1 1 calc R . .
H83J H -0.0936 0.0456 0.8649 0.151 Uiso 1 1 calc R . .
O83 O 0.0622(3) 0.0917(2) 0.90320(9) 0.0626(9) Uani 1 1 d U . .
C841 C 0.1134(5) 0.1859(4) 0.17759(19) 0.089(2) Uani 1 1 d U . .
H84A H 0.1388 0.1424 0.1652 0.107 Uiso 1 1 calc R . .
H84B H 0.1000 0.1675 0.1987 0.107 Uiso 1 1 calc R . .
C842 C 0.1918(5) 0.2705(4) 0.18064(18) 0.091(2) Uani 1 1 d U . .
H84C H 0.2061 0.2883 0.1597 0.137 Uiso 1 1 calc R . .
H84D H 0.2543 0.2663 0.1910 0.137 Uiso 1 1 calc R . .
H84E H 0.1672 0.3135 0.1932 0.137 Uiso 1 1 calc R . .
C843 C -0.0548(5) 0.1117(4) 0.15784(18) 0.090(2) Uani 1 1 d U . .
H84F H -0.0695 0.0884 0.1782 0.108 Uiso 1 1 calc R . .
H84G H -0.0316 0.0695 0.1439 0.108 Uiso 1 1 calc R . .
C844 C -0.1475(5) 0.1208(5) 0.14377(19) 0.112(3) Uani 1 1 d U . .
H84H H -0.1703 0.1630 0.1574 0.168 Uiso 1 1 calc R . .
H84I H -0.2005 0.0647 0.1413 0.168 Uiso 1 1 calc R . .
H84J H -0.1344 0.1408 0.1231 0.168 Uiso 1 1 calc R . .
O84 O 0.0228(3) 0.1892(2) 0.16293(10) 0.0737(11) Uani 1 1 d U . .
C851 C -0.016(3) 0.526(3) 0.4710(6) 0.121(10) Uani 0.222(13) 1 d PDU A 1
H85A H 0.0482 0.5364 0.4599 0.145 Uiso 0.222(13) 1 calc PR A 1
H85B H -0.0331 0.5809 0.4742 0.145 Uiso 0.222(13) 1 calc PR A 1
C852 C -0.100(8) 0.459(6) 0.4510(16) 0.11(2) Uani 0.222(13) 1 d PDU A 1
H85C H -0.0976 0.4009 0.4544 0.169 Uiso 0.222(13) 1 calc PR A 1
H85D H -0.0914 0.4665 0.4288 0.169 Uiso 0.222(13) 1 calc PR A 1
H85E H -0.1661 0.4654 0.4568 0.169 Uiso 0.222(13) 1 calc PR A 1
C853 C 0.086(3) 0.558(2) 0.5182(8) 0.109(10) Uani 0.222(13) 1 d PDU A 1
H85F H 0.0720 0.6142 0.5243 0.130 Uiso 0.222(13) 1 calc PR A 1
H85G H 0.1464 0.5694 0.5056 0.130 Uiso 0.222(13) 1 calc PR A 1
C854 C 0.105(7) 0.520(5) 0.5469(14) 0.105(18) Uani 0.222(13) 1 d PDU A 1
H85H H 0.0416 0.4993 0.5572 0.157 Uiso 0.222(13) 1 calc PR A 1
H85I H 0.1550 0.5645 0.5614 0.157 Uiso 0.222(13) 1 calc PR A 1
H85J H 0.1328 0.4719 0.5410 0.157 Uiso 0.222(13) 1 calc PR A 1
O85 O 0.0000 0.5000 0.5000 0.084(6) Uani 0.44(3) 2 d SPDU A 1
C861 C -0.084(2) 0.507(3) 0.4833(7) 0.109(8) Uani 0.278(13) 1 d PDU A 2
H86A H -0.0796 0.5685 0.4833 0.131 Uiso 0.278(13) 1 calc PR A 2
H86B H -0.1468 0.4789 0.4938 0.131 Uiso 0.278(13) 1 calc PR A 2
C862 C -0.093(5) 0.464(4) 0.4498(8) 0.095(14) Uani 0.278(13) 1 d PDU A 2
H86C H -0.1472 0.4784 0.4379 0.142 Uiso 0.278(13) 1 calc PR A 2
H86D H -0.1106 0.4015 0.4496 0.142 Uiso 0.278(13) 1 calc PR A 2
H86E H -0.0283 0.4858 0.4402 0.142 Uiso 0.278(13) 1 calc PR A 2
C863 C 0.036(2) 0.557(2) 0.5279(6) 0.110(8) Uani 0.278(13) 1 d PDU A 2
H86F H 0.0027 0.5306 0.5461 0.132 Uiso 0.278(13) 1 calc PR A 2
H86G H 0.0184 0.6117 0.5265 0.132 Uiso 0.278(13) 1 calc PR A 2
C864 C 0.148(2) 0.575(3) 0.5320(10) 0.161(15) Uani 0.278(13) 1 d PDU A 2
H86H H 0.1638 0.5343 0.5450 0.241 Uiso 0.278(13) 1 calc PR A 2
H86I H 0.1786 0.6346 0.5424 0.241 Uiso 0.278(13) 1 calc PR A 2
H86J H 0.1761 0.5695 0.5114 0.241 Uiso 0.278(13) 1 calc PR A 2
O86 O 0.0000 0.5000 0.5000 0.104(6) Uani 0.56(3) 2 d SPDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Ti1 O31 103.77(11) . . ?
O21 Ti1 O1 95.40(10) . . ?
O31 Ti1 O1 97.03(10) . . ?
O21 Ti1 O11 96.47(10) . . ?
O31 Ti1 O11 97.31(10) . . ?
O1 Ti1 O11 158.64(10) . . ?
O21 Ti1 N1 167.12(11) . . ?
O31 Ti1 N1 88.67(10) . . ?
O1 Ti1 N1 79.52(9) . . ?
O11 Ti1 N1 85.07(9) . . ?
O21 Ti1 N11 91.88(10) . . ?
O31 Ti1 N11 164.34(10) . . ?
O1 Ti1 N11 81.20(9) . . ?
O11 Ti1 N11 80.71(10) . . ?
N1 Ti1 N11 75.70(10) . . ?
C11 N1 C12 118.6(3) . . ?
C11 N1 Ti1 121.3(2) . . ?
C12 N1 Ti1 115.5(2) . . ?
C2 O1 Ti1 123.6(2) . . ?
C2 C1 C10 120.0(3) . . ?
C2 C1 C11 119.2(3) . . ?
C10 C1 C11 120.7(3) . . ?
O1 C2 C1 120.0(3) . . ?
O1 C2 C3 119.2(3) . . ?
C1 C2 C3 120.7(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C30 121.9(3) . . ?
C2 C3 C30 120.9(3) . . ?
C3 C4 C5 123.4(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C10 C5 C6 120.2(3) . . ?
C10 C5 C4 118.8(3) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 C70 123.5(3) . . ?
C8 C7 C70 119.4(3) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 116.7(3) . . ?
C5 C10 C1 118.7(3) . . ?
C9 C10 C1 124.5(3) . . ?
N1 C11 C19 121.2(3) . . ?
N1 C11 C1 117.9(3) . . ?
C19 C11 C1 120.7(3) . . ?
C13 C12 N1 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
N1 C12 H12 118.4 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C19 118.1(3) . . ?
C13 C14 C15 122.2(3) . . ?
C19 C14 C15 119.7(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.0(3) . . ?
C14 C19 C11 118.4(3) . . ?
C18 C19 C11 123.5(3) . . ?
C33 C30 C32 106.9(3) . . ?
C33 C30 C31 107.7(3) . . ?
C32 C30 C31 110.3(3) . . ?
C33 C30 C3 111.8(3) . . ?
C32 C30 C3 110.7(3) . . ?
C31 C30 C3 109.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C71 C70 C72 108.8(4) . . ?
C71 C70 C73 108.4(4) . . ?
C72 C70 C73 109.8(4) . . ?
C71 C70 C7 111.9(3) . . ?
C72 C70 C7 107.6(3) . . ?
C73 C70 C7 110.3(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C111 N11 C119 117.6(3) . . ?
C111 N11 Ti1 118.7(2) . . ?
C119 N11 Ti1 119.8(2) . . ?
C102 O11 Ti1 124.4(2) . . ?
C102 C101 C110 121.0(3) . . ?
C102 C101 C111 119.6(3) . . ?
C110 C101 C111 119.4(3) . . ?
O11 C102 C101 119.6(3) . . ?
O11 C102 C103 120.0(3) . . ?
C101 C102 C103 120.4(3) . . ?
C104 C103 C102 116.7(3) . . ?
C104 C103 C130 122.2(3) . . ?
C102 C103 C130 121.1(3) . . ?
C103 C104 C105 123.9(3) . . ?
C103 C104 H104 118.0 . . ?
C105 C104 H104 118.0 . . ?
C104 C105 C110 119.0(3) . . ?
C104 C105 C106 121.9(3) . . ?
C110 C105 C106 119.0(3) . . ?
C107 C106 C105 122.3(3) . . ?
C107 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
C106 C107 C108 117.7(3) . . ?
C106 C107 C170 123.4(3) . . ?
C108 C107 C170 118.9(3) . . ?
C109 C108 C107 121.8(4) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 H108 119.1 . . ?
C108 C109 C110 121.2(3) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C105 C110 C109 117.7(3) . . ?
C105 C110 C101 118.0(3) . . ?
C109 C110 C101 124.2(3) . . ?
N11 C111 C112 121.4(3) . . ?
N11 C111 C101 119.2(3) . . ?
C112 C111 C101 119.4(3) . . ?
C117 C112 C113 118.1(3) . . ?
C117 C112 C111 118.8(3) . . ?
C113 C112 C111 123.0(3) . . ?
C114 C113 C112 120.8(3) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 120.4(3) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.7(3) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C117 120.1(3) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C112 117.1(3) . . ?
C118 C117 C116 123.2(3) . . ?
C112 C117 C116 119.7(3) . . ?
C119 C118 C117 119.9(3) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C118 C119 N11 123.9(3) . . ?
C118 C119 H119 118.0 . . ?
N11 C119 H119 118.0 . . ?
C103 C130 C132 109.1(3) . . ?
C103 C130 C133 111.5(3) . . ?
C132 C130 C133 107.7(3) . . ?
C103 C130 C131 110.8(3) . . ?
C132 C130 C131 110.5(3) . . ?
C133 C130 C131 107.2(3) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C171 C170 C172 109.0(4) . . ?
C171 C170 C173 108.7(4) . . ?
C172 C170 C173 108.7(4) . . ?
C171 C170 C107 110.6(3) . . ?
C172 C170 C107 111.6(3) . . ?
C173 C170 C107 108.2(3) . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C170 C172 H17D 109.5 . . ?
C170 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C170 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C170 C173 H17G 109.5 . . ?
C170 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C170 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C211 O21 Ti1 160.9(2) . . ?
O21 C211 C212 110.4(3) . . ?
O21 C211 C213 108.9(3) . . ?
C212 C211 C213 112.2(3) . . ?
O21 C211 H211 108.4 . . ?
C212 C211 H211 108.4 . . ?
C213 C211 H211 108.4 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C311 O31 Ti1 148.8(2) . . ?
O31 C311 C312 109.3(3) . . ?
O31 C311 C313 108.7(3) . . ?
C312 C311 C313 112.6(3) . . ?
O31 C311 H311 108.7 . . ?
C312 C311 H311 108.7 . . ?
C313 C311 H311 108.7 . . ?
C311 C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C313 H31G 109.5 . . ?
C311 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C311 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
O22 Ti2 O32 104.19(11) . . ?
O22 Ti2 O51 96.82(10) . . ?
O32 Ti2 O51 96.32(10) . . ?
O22 Ti2 O41 97.56(10) . . ?
O32 Ti2 O41 94.98(9) . . ?
O51 Ti2 O41 158.94(10) . . ?
O22 Ti2 N51 89.55(10) . . ?
O32 Ti2 N51 166.21(11) . . ?
O51 Ti2 N51 80.74(9) . . ?
O41 Ti2 N51 84.06(9) . . ?
O22 Ti2 N41 164.88(10) . . ?
O32 Ti2 N41 90.89(10) . . ?
O51 Ti2 N41 82.27(9) . . ?
O41 Ti2 N41 79.84(10) . . ?
N51 Ti2 N41 75.39(10) . . ?
C411 N41 C412 118.4(3) . . ?
C411 N41 Ti2 120.0(2) . . ?
C412 N41 Ti2 119.0(2) . . ?
C402 O41 Ti2 121.8(2) . . ?
C402 C401 C410 120.8(3) . . ?
C402 C401 C411 119.5(3) . . ?
C410 C401 C411 119.7(3) . . ?
O41 C402 C401 119.9(3) . . ?
O41 C402 C403 119.6(3) . . ?
C401 C402 C403 120.5(3) . . ?
C404 C403 C402 116.9(3) . . ?
C404 C403 C430 121.9(3) . . ?
C402 C403 C430 121.2(3) . . ?
C403 C404 C405 124.1(3) . . ?
C403 C404 H404 118.0 . . ?
C405 C404 H404 118.0 . . ?
C404 C405 C410 118.9(3) . . ?
C404 C405 C406 121.5(3) . . ?
C410 C405 C406 119.6(3) . . ?
C407 C406 C405 122.4(3) . . ?
C407 C406 H406 118.8 . . ?
C405 C406 H406 118.8 . . ?
C406 C407 C408 117.3(3) . . ?
C406 C407 C470 123.4(3) . . ?
C408 C407 C470 119.3(3) . . ?
C409 C408 C407 121.7(3) . . ?
C409 C408 H408 119.1 . . ?
C407 C408 H408 119.1 . . ?
C408 C409 C410 121.9(3) . . ?
C408 C409 H409 119.1 . . ?
C410 C409 H409 119.1 . . ?
C409 C410 C405 116.9(3) . . ?
C409 C410 C401 124.9(3) . . ?
C405 C410 C401 118.1(3) . . ?
N41 C411 C419 121.0(3) . . ?
N41 C411 C401 118.7(3) . . ?
C419 C411 C401 120.4(3) . . ?
C413 C412 N41 123.4(3) . . ?
C413 C412 H412 118.3 . . ?
N41 C412 H412 118.3 . . ?
C412 C413 C414 119.9(3) . . ?
C412 C413 H413 120.1 . . ?
C414 C413 H413 120.1 . . ?
C413 C414 C419 117.6(3) . . ?
C413 C414 C415 122.8(3) . . ?
C419 C414 C415 119.5(3) . . ?
C416 C415 C414 120.5(3) . . ?
C416 C415 H415 119.7 . . ?
C414 C415 H415 119.7 . . ?
C415 C416 C417 119.9(3) . . ?
C415 C416 H416 120.0 . . ?
C417 C416 H416 120.0 . . ?
C418 C417 C416 120.9(3) . . ?
C418 C417 H417 119.6 . . ?
C416 C417 H417 119.6 . . ?
C417 C418 C419 120.4(3) . . ?
C417 C418 H418 119.8 . . ?
C419 C418 H418 119.8 . . ?
C414 C419 C418 118.5(3) . . ?
C414 C419 C411 118.5(3) . . ?
C418 C419 C411 123.0(3) . . ?
C403 C430 C431 108.5(3) . . ?
C403 C430 C433 111.6(3) . . ?
C431 C430 C433 107.8(3) . . ?
C403 C430 C432 110.7(3) . . ?
C431 C430 C432 111.2(3) . . ?
C433 C430 C432 106.9(3) . . ?
C430 C431 H43A 109.5 . . ?
C430 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C430 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C430 C432 H43D 109.5 . . ?
C430 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C430 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C430 C433 H43G 109.5 . . ?
C430 C433 H43H 109.5 . . ?
H43G C433 H43H 109.5 . . ?
C430 C433 H43I 109.5 . . ?
H43G C433 H43I 109.5 . . ?
H43H C433 H43I 109.5 . . ?
C472 C470 C407 112.4(3) . . ?
C472 C470 C471 107.8(3) . . ?
C407 C470 C471 110.1(3) . . ?
C472 C470 C473 109.6(3) . . ?
C407 C470 C473 108.0(3) . . ?
C471 C470 C473 108.8(3) . . ?
C470 C471 H47A 109.5 . . ?
C470 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C470 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C470 C472 H47D 109.5 . . ?
C470 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C470 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C470 C473 H47G 109.5 . . ?
C470 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C470 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 109.5 . . ?
C511 N51 C512 118.9(3) . . ?
C511 N51 Ti2 119.0(2) . . ?
C512 N51 Ti2 116.87(19) . . ?
C502 O51 Ti2 123.0(2) . . ?
C502 C501 C510 120.3(3) . . ?
C502 C501 C511 119.4(3) . . ?
C510 C501 C511 120.3(3) . . ?
O51 C502 C501 119.4(3) . . ?
O51 C502 C503 119.7(3) . . ?
C501 C502 C503 120.9(3) . . ?
C504 C503 C502 117.3(3) . . ?
C504 C503 C530 121.6(3) . . ?
C502 C503 C530 121.0(3) . . ?
C503 C504 C505 123.1(3) . . ?
C503 C504 H504 118.5 . . ?
C505 C504 H504 118.5 . . ?
C510 C505 C506 119.6(3) . . ?
C510 C505 C504 119.5(3) . . ?
C506 C505 C504 120.8(3) . . ?
C507 C506 C505 122.2(3) . . ?
C507 C506 H506 118.9 . . ?
C505 C506 H506 118.9 . . ?
C506 C507 C508 117.0(3) . . ?
C506 C507 C570 123.2(3) . . ?
C508 C507 C570 119.8(3) . . ?
C509 C508 C507 122.5(3) . . ?
C509 C508 H508 118.8 . . ?
C507 C508 H508 118.8 . . ?
C508 C509 C510 120.7(3) . . ?
C508 C509 H509 119.6 . . ?
C510 C509 H509 119.6 . . ?
C505 C510 C509 118.0(3) . . ?
C505 C510 C501 118.0(3) . . ?
C509 C510 C501 124.0(3) . . ?
N51 C511 C519 120.7(3) . . ?
N51 C511 C501 118.8(3) . . ?
C519 C511 C501 120.4(3) . . ?
C513 C512 N51 123.4(3) . . ?
C513 C512 H512 118.3 . . ?
N51 C512 H512 118.3 . . ?
C512 C513 C514 119.6(3) . . ?
C512 C513 H513 120.2 . . ?
C514 C513 H513 120.2 . . ?
C513 C514 C515 122.6(3) . . ?
C513 C514 C519 117.8(3) . . ?
C515 C514 C519 119.6(3) . . ?
C516 C515 C514 120.8(3) . . ?
C516 C515 H515 119.6 . . ?
C514 C515 H515 119.6 . . ?
C515 C516 C517 119.9(4) . . ?
C515 C516 H516 120.0 . . ?
C517 C516 H516 120.0 . . ?
C518 C517 C516 121.2(4) . . ?
C518 C517 H517 119.4 . . ?
C516 C517 H517 119.4 . . ?
C517 C518 C519 120.4(3) . . ?
C517 C518 H518 119.8 . . ?
C519 C518 H518 119.8 . . ?
C518 C519 C514 118.0(3) . . ?
C518 C519 C511 123.1(3) . . ?
C514 C519 C511 118.6(3) . . ?
C532 C530 C531 110.6(3) . . ?
C532 C530 C533 107.8(3) . . ?
C531 C530 C533 106.8(3) . . ?
C532 C530 C503 109.6(3) . . ?
C531 C530 C503 110.3(3) . . ?
C533 C530 C503 111.6(3) . . ?
C530 C531 H53A 109.5 . . ?
C530 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C530 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C530 C532 H53D 109.5 . . ?
C530 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
C530 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C530 C533 H53G 109.5 . . ?
C530 C533 H53H 109.5 . . ?
H53G C533 H53H 109.5 . . ?
C530 C533 H53I 109.5 . . ?
H53G C533 H53I 109.5 . . ?
H53H C533 H53I 109.5 . . ?
C572 C570 C571 109.4(4) . . ?
C572 C570 C507 112.1(3) . . ?
C571 C570 C507 107.9(3) . . ?
C572 C570 C573 108.5(4) . . ?
C571 C570 C573 109.1(4) . . ?
C507 C570 C573 109.8(3) . . ?
C570 C571 H57A 109.5 . . ?
C570 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C570 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C570 C572 H57D 109.5 . . ?
C570 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C570 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C570 C573 H57G 109.5 . . ?
C570 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C570 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C221 O22 Ti2 148.3(3) . . ?
C222 C221 O22 113.3(4) . . ?
C222 C221 C223 114.7(5) . . ?
O22 C221 C223 109.7(4) . . ?
C222 C221 H221 106.1 . . ?
O22 C221 H221 106.1 . . ?
C223 C221 H221 106.1 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C321 O32 Ti2 157.2(2) . . ?
O32 C321 C323 109.9(3) . . ?
O32 C321 C322 108.1(3) . . ?
C323 C321 C322 112.4(3) . . ?
O32 C321 H321 108.8 . . ?
C323 C321 H321 108.8 . . ?
C322 C321 H321 108.8 . . ?
C321 C322 H32D 109.5 . . ?
C321 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C321 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
C321 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C321 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
O23 Ti3 O33 104.08(11) . . ?
O23 Ti3 O61 97.58(11) . . ?
O33 Ti3 O61 96.01(10) . . ?
O23 Ti3 O71 95.63(10) . . ?
O33 Ti3 O71 97.13(10) . . ?
O61 Ti3 O71 158.49(10) . . ?
O23 Ti3 N61 166.89(10) . . ?
O33 Ti3 N61 89.01(10) . . ?
O61 Ti3 N61 80.12(10) . . ?
O71 Ti3 N61 83.17(9) . . ?
O23 Ti3 N71 91.31(10) . . ?
O33 Ti3 N71 164.55(11) . . ?
O61 Ti3 N71 83.04(9) . . ?
O71 Ti3 N71 79.76(9) . . ?
N61 Ti3 N71 75.62(9) . . ?
C611 N61 C612 118.7(3) . . ?
C611 N61 Ti3 119.0(2) . . ?
C612 N61 Ti3 118.87(19) . . ?
C602 O61 Ti3 121.6(2) . . ?
C602 C601 C610 120.4(3) . . ?
C602 C601 C611 119.1(3) . . ?
C610 C601 C611 120.4(3) . . ?
O61 C602 C601 119.0(3) . . ?
O61 C602 C603 119.9(3) . . ?
C601 C602 C603 121.1(3) . . ?
C604 C603 C602 116.7(3) . . ?
C604 C603 C630 122.0(3) . . ?
C602 C603 C630 121.2(3) . . ?
C603 C604 C605 124.1(3) . . ?
C603 C604 H604 118.0 . . ?
C605 C604 H604 118.0 . . ?
C604 C605 C610 119.0(3) . . ?
C604 C605 C606 120.9(3) . . ?
C610 C605 C606 120.1(3) . . ?
C607 C606 C605 122.4(3) . . ?
C607 C606 H606 118.8 . . ?
C605 C606 H606 118.8 . . ?
C606 C607 C608 117.1(3) . . ?
C606 C607 C670 122.8(3) . . ?
C608 C607 C670 120.2(3) . . ?
C609 C608 C607 122.2(3) . . ?
C609 C608 H608 118.9 . . ?
C607 C608 H608 118.9 . . ?
C608 C609 C610 121.3(3) . . ?
C608 C609 H609 119.3 . . ?
C610 C609 H609 119.3 . . ?
C605 C610 C609 117.0(3) . . ?
C605 C610 C601 118.2(3) . . ?
C609 C610 C601 124.7(3) . . ?
N61 C611 C619 120.9(3) . . ?
N61 C611 C601 119.0(3) . . ?
C619 C611 C601 120.1(3) . . ?
C613 C612 N61 123.2(3) . . ?
C613 C612 H612 118.4 . . ?
N61 C612 H612 118.4 . . ?
C612 C613 C614 119.6(3) . . ?
C612 C613 H613 120.2 . . ?
C614 C613 H613 120.2 . . ?
C619 C614 C613 118.1(3) . . ?
C619 C614 C615 119.5(3) . . ?
C613 C614 C615 122.4(3) . . ?
C616 C615 C614 119.6(3) . . ?
C616 C615 H615 120.2 . . ?
C614 C615 H615 120.2 . . ?
C615 C616 C617 120.6(3) . . ?
C615 C616 H616 119.7 . . ?
C617 C616 H616 119.7 . . ?
C618 C617 C616 120.4(3) . . ?
C618 C617 H617 119.8 . . ?
C616 C617 H617 119.8 . . ?
C617 C618 C619 120.8(3) . . ?
C617 C618 H618 119.6 . . ?
C619 C618 H618 119.6 . . ?
C614 C619 C618 118.7(3) . . ?
C614 C619 C611 118.4(3) . . ?
C618 C619 C611 122.8(3) . . ?
C633 C630 C603 111.6(3) . . ?
C633 C630 C631 107.7(3) . . ?
C603 C630 C631 108.8(3) . . ?
C633 C630 C632 107.3(3) . . ?
C603 C630 C632 111.1(3) . . ?
C631 C630 C632 110.3(3) . . ?
C630 C631 H63A 109.5 . . ?
C630 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C630 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
C630 C632 H63D 109.5 . . ?
C630 C632 H63E 109.5 . . ?
H63D C632 H63E 109.5 . . ?
C630 C632 H63F 109.5 . . ?
H63D C632 H63F 109.5 . . ?
H63E C632 H63F 109.5 . . ?
C630 C633 H63G 109.5 . . ?
C630 C633 H63H 109.5 . . ?
H63G C633 H63H 109.5 . . ?
C630 C633 H63I 109.5 . . ?
H63G C633 H63I 109.5 . . ?
H63H C633 H63I 109.5 . . ?
C673 C670 C671 108.4(3) . . ?
C673 C670 C672 109.2(3) . . ?
C671 C670 C672 109.1(3) . . ?
C673 C670 C607 112.4(3) . . ?
C671 C670 C607 109.3(3) . . ?
C672 C670 C607 108.5(3) . . ?
C670 C671 H67A 109.5 . . ?
C670 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C670 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C670 C672 H67D 109.5 . . ?
C670 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C670 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C670 C673 H67G 109.5 . . ?
C670 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C670 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C711 N71 C712 118.6(3) . . ?
C711 N71 Ti3 119.1(2) . . ?
C712 N71 Ti3 118.6(2) . . ?
C702 O71 Ti3 118.8(2) . . ?
C702 C701 C710 120.8(3) . . ?
C702 C701 C711 119.0(3) . . ?
C710 C701 C711 120.3(3) . . ?
O71 C702 C701 119.5(3) . . ?
O71 C702 C703 119.8(3) . . ?
C701 C702 C703 120.7(3) . . ?
C704 C703 C702 116.8(3) . . ?
C704 C703 C730 122.2(3) . . ?
C702 C703 C730 120.9(3) . . ?
C703 C704 C705 123.9(3) . . ?
C703 C704 H704 118.0 . . ?
C705 C704 H704 118.0 . . ?
C704 C705 C706 122.1(3) . . ?
C704 C705 C710 118.7(3) . . ?
C706 C705 C710 119.1(3) . . ?
C707 C706 C705 122.9(3) . . ?
C707 C706 H706 118.5 . . ?
C705 C706 H706 118.5 . . ?
C706 C707 C708 117.3(3) . . ?
C706 C707 C770 122.2(3) . . ?
C708 C707 C770 120.3(3) . . ?
C709 C708 C707 121.8(3) . . ?
C709 C708 H708 119.1 . . ?
C707 C708 H708 119.1 . . ?
C708 C709 C710 121.4(3) . . ?
C708 C709 H709 119.3 . . ?
C710 C709 H709 119.3 . . ?
C709 C710 C705 117.3(3) . . ?
C709 C710 C701 124.3(3) . . ?
C705 C710 C701 118.2(3) . . ?
N71 C711 C719 121.4(3) . . ?
N71 C711 C701 118.3(3) . . ?
C719 C711 C701 120.1(3) . . ?
C713 C712 N71 123.2(3) . . ?
C713 C712 H712 118.4 . . ?
N71 C712 H712 118.4 . . ?
C712 C713 C714 120.2(3) . . ?
C712 C713 H713 119.9 . . ?
C714 C713 H713 119.9 . . ?
C713 C714 C715 123.3(3) . . ?
C713 C714 C719 117.2(3) . . ?
C715 C714 C719 119.4(3) . . ?
C716 C715 C714 120.7(3) . . ?
C716 C715 H715 119.6 . . ?
C714 C715 H715 119.6 . . ?
C715 C716 C717 120.4(4) . . ?
C715 C716 H716 119.8 . . ?
C717 C716 H716 119.8 . . ?
C718 C717 C716 120.5(4) . . ?
C718 C717 H717 119.8 . . ?
C716 C717 H717 119.8 . . ?
C717 C718 C719 120.8(3) . . ?
C717 C718 H718 119.6 . . ?
C719 C718 H718 119.6 . . ?
C718 C719 C714 118.2(3) . . ?
C718 C719 C711 123.1(3) . . ?
C714 C719 C711 118.6(3) . . ?
C732 C730 C733 108.3(3) . . ?
C732 C730 C703 109.7(3) . . ?
C733 C730 C703 111.4(3) . . ?
C732 C730 C731 110.6(3) . . ?
C733 C730 C731 106.6(3) . . ?
C703 C730 C731 110.2(3) . . ?
C730 C731 H73D 109.5 . . ?
C730 C731 H73E 109.5 . . ?
H73D C731 H73E 109.5 . . ?
C730 C731 H73F 109.5 . . ?
H73D C731 H73F 109.5 . . ?
H73E C731 H73F 109.5 . . ?
C730 C732 H73G 109.5 . . ?
C730 C732 H73H 109.5 . . ?
H73G C732 H73H 109.5 . . ?
C730 C732 H73I 109.5 . . ?
H73G C732 H73I 109.5 . . ?
H73H C732 H73I 109.5 . . ?
C730 C733 H73J 109.5 . . ?
C730 C733 H73K 109.5 . . ?
H73J C733 H73K 109.5 . . ?
C730 C733 H73L 109.5 . . ?
H73J C733 H73L 109.5 . . ?
H73K C733 H73L 109.5 . . ?
C771 C770 C772 109.5(4) . . ?
C771 C770 C773 109.1(3) . . ?
C772 C770 C773 107.8(3) . . ?
C771 C770 C707 108.5(3) . . ?
C772 C770 C707 110.8(3) . . ?
C773 C770 C707 111.2(3) . . ?
C770 C771 H77A 109.5 . . ?
C770 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C770 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C770 C772 H77D 109.5 . . ?
C770 C772 H77E 109.5 . . ?
H77D C772 H77E 109.5 . . ?
C770 C772 H77F 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C770 C773 H77G 109.5 . . ?
C770 C773 H77H 109.5 . . ?
H77G C773 H77H 109.5 . . ?
C770 C773 H77I 109.5 . . ?
H77G C773 H77I 109.5 . . ?
H77H C773 H77I 109.5 . . ?
C231 O23 Ti3 164.0(2) . . ?
O23 C231 C232 109.0(3) . . ?
O23 C231 C233 108.2(4) . . ?
C232 C231 C233 112.8(4) . . ?
O23 C231 H231 108.9 . . ?
C232 C231 H231 108.9 . . ?
C233 C231 H231 108.9 . . ?
C231 C232 H23A 109.5 . . ?
C231 C232 H23B 109.5 . . ?
H23A C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C233 H23D 109.5 . . ?
C231 C233 H23E 109.5 . . ?
H23D C233 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
C331 O33 Ti3 158.0(2) . . ?
O33 C331 C333 109.1(3) . . ?
O33 C331 C332 109.8(3) . . ?
C333 C331 C332 112.2(3) . . ?
O33 C331 H331 108.6 . . ?
C333 C331 H331 108.6 . . ?
C332 C331 H331 108.6 . . ?
C331 C332 H33D 109.5 . . ?
C331 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C331 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C331 C333 H33G 109.5 . . ?
C331 C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
C331 C333 H33I 109.5 . . ?
H33G C333 H33I 109.5 . . ?
H33H C333 H33I 109.5 . . ?
O81 C811 C812 109.0(4) . . ?
O81 C811 H81A 109.9 . . ?
C812 C811 H81A 109.9 . . ?
O81 C811 H81B 109.9 . . ?
C812 C811 H81B 109.9 . . ?
H81A C811 H81B 108.3 . . ?
C811 C812 H81C 109.5 . . ?
C811 C812 H81D 109.5 . . ?
H81C C812 H81D 109.5 . . ?
C811 C812 H81E 109.5 . . ?
H81C C812 H81E 109.5 . . ?
H81D C812 H81E 109.5 . . ?
O81 C813 C814 109.7(4) . . ?
O81 C813 H81F 109.7 . . ?
C814 C813 H81F 109.7 . . ?
O81 C813 H81G 109.7 . . ?
C814 C813 H81G 109.7 . . ?
H81F C813 H81G 108.2 . . ?
C813 C814 H81H 109.5 . . ?
C813 C814 H81I 109.5 . . ?
H81H C814 H81I 109.5 . . ?
C813 C814 H81J 109.5 . . ?
H81H C814 H81J 109.5 . . ?
H81I C814 H81J 109.5 . . ?
C811 O81 C813 112.8(4) . . ?
O82 C821 C822 109.1(4) . . ?
O82 C821 H82A 109.9 . . ?
C822 C821 H82A 109.9 . . ?
O82 C821 H82B 109.9 . . ?
C822 C821 H82B 109.9 . . ?
H82A C821 H82B 108.3 . . ?
C821 C822 H82C 109.5 . . ?
C821 C822 H82D 109.5 . . ?
H82C C822 H82D 109.5 . . ?
C821 C822 H82E 109.5 . . ?
H82C C822 H82E 109.5 . . ?
H82D C822 H82E 109.5 . . ?
O82 C823 C824 109.0(4) . . ?
O82 C823 H82F 109.9 . . ?
C824 C823 H82F 109.9 . . ?
O82 C823 H82G 109.9 . . ?
C824 C823 H82G 109.9 . . ?
H82F C823 H82G 108.3 . . ?
C823 C824 H82H 109.5 . . ?
C823 C824 H82I 109.5 . . ?
H82H C824 H82I 109.5 . . ?
C823 C824 H82J 109.5 . . ?
H82H C824 H82J 109.5 . . ?
H82I C824 H82J 109.5 . . ?
C823 O82 C821 113.7(4) . . ?
O83 C831 C832 110.0(4) . . ?
O83 C831 H83A 109.7 . . ?
C832 C831 H83A 109.7 . . ?
O83 C831 H83B 109.7 . . ?
C832 C831 H83B 109.7 . . ?
H83A C831 H83B 108.2 . . ?
C831 C832 H83C 109.5 . . ?
C831 C832 H83D 109.5 . . ?
H83C C832 H83D 109.5 . . ?
C831 C832 H83E 109.5 . . ?
H83C C832 H83E 109.5 . . ?
H83D C832 H83E 109.5 . . ?
O83 C833 C834 108.3(5) . . ?
O83 C833 H83F 110.0 . . ?
C834 C833 H83F 110.0 . . ?
O83 C833 H83G 110.0 . . ?
C834 C833 H83G 110.0 . . ?
H83F C833 H83G 108.4 . . ?
C833 C834 H83H 109.5 . . ?
C833 C834 H83I 109.5 . . ?
H83H C834 H83I 109.5 . . ?
C833 C834 H83J 109.5 . . ?
H83H C834 H83J 109.5 . . ?
H83I C834 H83J 109.5 . . ?
C833 O83 C831 113.1(4) . . ?
O84 C841 C842 111.3(5) . . ?
O84 C841 H84A 109.4 . . ?
C842 C841 H84A 109.4 . . ?
O84 C841 H84B 109.4 . . ?
C842 C841 H84B 109.4 . . ?
H84A C841 H84B 108.0 . . ?
C841 C842 H84C 109.5 . . ?
C841 C842 H84D 109.5 . . ?
H84C C842 H84D 109.5 . . ?
C841 C842 H84E 109.5 . . ?
H84C C842 H84E 109.5 . . ?
H84D C842 H84E 109.5 . . ?
O84 C843 C844 112.7(6) . . ?
O84 C843 H84F 109.1 . . ?
C844 C843 H84F 109.1 . . ?
O84 C843 H84G 109.1 . . ?
C844 C843 H84G 109.1 . . ?
H84F C843 H84G 107.8 . . ?
C843 C844 H84H 109.5 . . ?
C843 C844 H84I 109.5 . . ?
H84H C844 H84I 109.5 . . ?
C843 C844 H84J 109.5 . . ?
H84H C844 H84J 109.5 . . ?
H84I C844 H84J 109.5 . . ?
C843 O84 C841 115.8(5) . . ?
O85 C851 C852 112(2) . . ?
O85 C851 H85A 109.3 . . ?
C852 C851 H85A 109.3 . . ?
O85 C851 H85B 109.3 . . ?
C852 C851 H85B 109.3 . . ?
H85A C851 H85B 107.9 . . ?
O85 C853 C854 109(3) . . ?
O85 C853 H85F 109.8 . . ?
C854 C853 H85F 109.8 . . ?
O85 C853 H85G 109.8 . . ?
C854 C853 H85G 109.8 . . ?
H85F C853 H85G 108.2 . . ?
C851 O85 C853 113(2) . . ?
O86 C861 C862 112(2) . . ?
O86 C861 H86A 109.2 . . ?
C862 C861 H86A 109.2 . . ?
O86 C861 H86B 109.2 . . ?
C862 C861 H86B 109.2 . . ?
H86A C861 H86B 107.9 . . ?
C861 C862 H86C 109.5 . . ?
C861 C862 H86D 109.5 . . ?
H86C C862 H86D 109.5 . . ?
C861 C862 H86E 109.5 . . ?
H86C C862 H86E 109.5 . . ?
H86D C862 H86E 109.5 . . ?
O86 C863 C864 109(2) . . ?
O86 C863 H86F 110.0 . . ?
C864 C863 H86F 110.0 . . ?
O86 C863 H86G 110.0 . . ?
C864 C863 H86G 110.0 . . ?
H86F C863 H86G 108.4 . . ?
C863 C864 H86H 109.5 . . ?
C863 C864 H86I 109.5 . . ?
H86H C864 H86I 109.5 . . ?
C863 C864 H86J 109.5 . . ?
H86H C864 H86J 109.5 . . ?
H86I C864 H86J 109.5 . . ?
C861 O86 C863 117.9(15) . . ?
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 O21 1.785(2) . ?
Ti1 O31 1.800(2) . ?
Ti1 O1 1.958(2) . ?
Ti1 O11 1.959(2) . ?
Ti1 N1 2.332(3) . ?
Ti1 N11 2.345(3) . ?
N1 C11 1.345(4) . ?
N1 C12 1.383(4) . ?
O1 C2 1.338(4) . ?
C1 C2 1.402(4) . ?
C1 C10 1.435(4) . ?
C1 C11 1.490(4) . ?
C2 C3 1.453(4) . ?
C3 C4 1.375(4) . ?
C3 C30 1.550(4) . ?
C4 C5 1.429(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.422(4) . ?
C5 C6 1.423(4) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.430(4) . ?
C7 C70 1.544(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(4) . ?
C9 H9 0.9500 . ?
C11 C19 1.446(5) . ?
C12 C13 1.363(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(5) . ?
C13 H13 0.9500 . ?
C14 C19 1.426(4) . ?
C14 C15 1.427(5) . ?
C15 C16 1.361(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(5) . ?
C18 H18 0.9500 . ?
C30 C33 1.536(4) . ?
C30 C32 1.539(5) . ?
C30 C31 1.541(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C70 C71 1.520(5) . ?
C70 C72 1.522(7) . ?
C70 C73 1.537(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N11 C111 1.340(4) . ?
N11 C119 1.380(4) . ?
O11 C102 1.345(4) . ?
C101 C102 1.387(5) . ?
C101 C110 1.441(4) . ?
C101 C111 1.478(4) . ?
C102 C103 1.452(5) . ?
C103 C104 1.382(4) . ?
C103 C130 1.533(5) . ?
C104 C105 1.412(5) . ?
C104 H104 0.9500 . ?
C105 C110 1.418(5) . ?
C105 C106 1.435(4) . ?
C106 C107 1.371(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.411(5) . ?
C107 C170 1.547(4) . ?
C108 C109 1.376(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.421(5) . ?
C109 H109 0.9500 . ?
C111 C112 1.442(5) . ?
C112 C117 1.417(5) . ?
C112 C113 1.431(4) . ?
C113 C114 1.364(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.407(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.370(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.420(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.418(4) . ?
C118 C119 1.354(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C130 C132 1.536(5) . ?
C130 C133 1.545(5) . ?
C130 C131 1.547(5) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C170 C171 1.512(5) . ?
C170 C172 1.528(6) . ?
C170 C173 1.533(6) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
O21 C211 1.419(4) . ?
C211 C212 1.519(5) . ?
C211 C213 1.524(5) . ?
C211 H211 1.0000 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
O31 C311 1.427(4) . ?
C311 C312 1.505(5) . ?
C311 C313 1.523(5) . ?
C311 H311 1.0000 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
Ti2 O22 1.788(2) . ?
Ti2 O32 1.788(2) . ?
Ti2 O51 1.957(2) . ?
Ti2 O41 1.966(2) . ?
Ti2 N51 2.331(3) . ?
Ti2 N41 2.342(3) . ?
N41 C411 1.342(4) . ?
N41 C412 1.376(4) . ?
O41 C402 1.345(3) . ?
C401 C402 1.394(5) . ?
C401 C410 1.436(4) . ?
C401 C411 1.485(4) . ?
C402 C403 1.448(4) . ?
C403 C404 1.379(4) . ?
C403 C430 1.538(5) . ?
C404 C405 1.410(5) . ?
C404 H404 0.9500 . ?
C405 C410 1.425(4) . ?
C405 C406 1.429(4) . ?
C406 C407 1.374(5) . ?
C406 H406 0.9500 . ?
C407 C408 1.418(5) . ?
C407 C470 1.540(4) . ?
C408 C409 1.377(4) . ?
C408 H408 0.9500 . ?
C409 C410 1.417(5) . ?
C409 H409 0.9500 . ?
C411 C419 1.443(5) . ?
C412 C413 1.359(5) . ?
C412 H412 0.9500 . ?
C413 C414 1.412(4) . ?
C413 H413 0.9500 . ?
C414 C419 1.416(5) . ?
C414 C415 1.422(5) . ?
C415 C416 1.366(5) . ?
C415 H415 0.9500 . ?
C416 C417 1.414(5) . ?
C416 H416 0.9500 . ?
C417 C418 1.370(5) . ?
C417 H417 0.9500 . ?
C418 C419 1.425(4) . ?
C418 H418 0.9500 . ?
C430 C431 1.538(5) . ?
C430 C433 1.541(5) . ?
C430 C432 1.542(5) . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
C470 C472 1.533(6) . ?
C470 C471 1.540(5) . ?
C470 C473 1.545(5) . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 0.9800 . ?
N51 C511 1.347(4) . ?
N51 C512 1.382(4) . ?
O51 C502 1.342(3) . ?
C501 C502 1.397(4) . ?
C501 C510 1.446(4) . ?
C501 C511 1.487(4) . ?
C502 C503 1.442(4) . ?
C503 C504 1.377(4) . ?
C503 C530 1.548(4) . ?
C504 C505 1.429(4) . ?
C504 H504 0.9500 . ?
C505 C510 1.411(4) . ?
C505 C506 1.426(4) . ?
C506 C507 1.383(5) . ?
C506 H506 0.9500 . ?
C507 C508 1.419(5) . ?
C507 C570 1.539(5) . ?
C508 C509 1.373(4) . ?
C508 H508 0.9500 . ?
C509 C510 1.424(4) . ?
C509 H509 0.9500 . ?
C511 C519 1.442(5) . ?
C512 C513 1.352(5) . ?
C512 H512 0.9500 . ?
C513 C514 1.416(5) . ?
C513 H513 0.9500 . ?
C514 C515 1.419(5) . ?
C514 C519 1.429(4) . ?
C515 C516 1.361(5) . ?
C515 H515 0.9500 . ?
C516 C517 1.410(5) . ?
C516 H516 0.9500 . ?
C517 C518 1.369(5) . ?
C517 H517 0.9500 . ?
C518 C519 1.427(5) . ?
C518 H518 0.9500 . ?
C530 C532 1.540(5) . ?
C530 C531 1.545(5) . ?
C530 C533 1.546(4) . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C533 H53G 0.9800 . ?
C533 H53H 0.9800 . ?
C533 H53I 0.9800 . ?
C570 C572 1.528(5) . ?
C570 C571 1.532(7) . ?
C570 C573 1.538(6) . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
O22 C221 1.431(5) . ?
C221 C222 1.421(7) . ?
C221 C223 1.513(6) . ?
C221 H221 1.0000 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
O32 C321 1.424(4) . ?
C321 C323 1.512(6) . ?
C321 C322 1.524(5) . ?
C321 H321 1.0000 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
Ti3 O23 1.779(2) . ?
Ti3 O33 1.796(2) . ?
Ti3 O61 1.951(2) . ?
Ti3 O71 1.972(2) . ?
Ti3 N61 2.329(3) . ?
Ti3 N71 2.329(3) . ?
N61 C611 1.342(4) . ?
N61 C612 1.381(4) . ?
O61 C602 1.345(4) . ?
C601 C602 1.398(5) . ?
C601 C610 1.443(4) . ?
C601 C611 1.477(5) . ?
C602 C603 1.442(5) . ?
C603 C604 1.379(4) . ?
C603 C630 1.538(5) . ?
C604 C605 1.415(5) . ?
C604 H604 0.9500 . ?
C605 C610 1.417(5) . ?
C605 C606 1.425(4) . ?
C606 C607 1.375(5) . ?
C606 H606 0.9500 . ?
C607 C608 1.417(5) . ?
C607 C670 1.541(4) . ?
C608 C609 1.378(4) . ?
C608 H608 0.9500 . ?
C609 C610 1.422(5) . ?
C609 H609 0.9500 . ?
C611 C619 1.442(5) . ?
C612 C613 1.359(5) . ?
C612 H612 0.9500 . ?
C613 C614 1.414(4) . ?
C613 H613 0.9500 . ?
C614 C619 1.414(5) . ?
C614 C615 1.432(5) . ?
C615 C616 1.376(5) . ?
C615 H615 0.9500 . ?
C616 C617 1.415(5) . ?
C616 H616 0.9500 . ?
C617 C618 1.363(5) . ?
C617 H617 0.9500 . ?
C618 C619 1.424(4) . ?
C618 H618 0.9500 . ?
C630 C633 1.532(5) . ?
C630 C631 1.539(5) . ?
C630 C632 1.543(5) . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
C632 H63D 0.9800 . ?
C632 H63E 0.9800 . ?
C632 H63F 0.9800 . ?
C633 H63G 0.9800 . ?
C633 H63H 0.9800 . ?
C633 H63I 0.9800 . ?
C670 C673 1.526(5) . ?
C670 C671 1.539(5) . ?
C670 C672 1.540(5) . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
N71 C711 1.338(4) . ?
N71 C712 1.378(4) . ?
O71 C702 1.349(4) . ?
C701 C702 1.395(4) . ?
C701 C710 1.430(4) . ?
C701 C711 1.490(4) . ?
C702 C703 1.446(4) . ?
C703 C704 1.377(4) . ?
C703 C730 1.549(4) . ?
C704 C705 1.418(4) . ?
C704 H704 0.9500 . ?
C705 C706 1.424(4) . ?
C705 C710 1.426(4) . ?
C706 C707 1.373(5) . ?
C706 H706 0.9500 . ?
C707 C708 1.418(5) . ?
C707 C770 1.544(4) . ?
C708 C709 1.376(4) . ?
C708 H708 0.9500 . ?
C709 C710 1.425(4) . ?
C709 H709 0.9500 . ?
C711 C719 1.445(5) . ?
C712 C713 1.360(5) . ?
C712 H712 0.9500 . ?
C713 C714 1.414(5) . ?
C713 H713 0.9500 . ?
C714 C715 1.417(5) . ?
C714 C719 1.427(5) . ?
C715 C716 1.362(5) . ?
C715 H715 0.9500 . ?
C716 C717 1.412(5) . ?
C716 H716 0.9500 . ?
C717 C718 1.371(5) . ?
C717 H717 0.9500 . ?
C718 C719 1.424(5) . ?
C718 H718 0.9500 . ?
C730 C732 1.535(5) . ?
C730 C733 1.539(4) . ?
C730 C731 1.551(5) . ?
C731 H73D 0.9800 . ?
C731 H73E 0.9800 . ?
C731 H73F 0.9800 . ?
C732 H73G 0.9800 . ?
C732 H73H 0.9800 . ?
C732 H73I 0.9800 . ?
C733 H73J 0.9800 . ?
C733 H73K 0.9800 . ?
C733 H73L 0.9800 . ?
C770 C771 1.526(6) . ?
C770 C772 1.529(5) . ?
C770 C773 1.533(5) . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C773 H77G 0.9800 . ?
C773 H77H 0.9800 . ?
C773 H77I 0.9800 . ?
O23 C231 1.422(4) . ?
C231 C232 1.508(6) . ?
C231 C233 1.531(7) . ?
C231 H231 1.0000 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
O33 C331 1.419(4) . ?
C331 C333 1.517(5) . ?
C331 C332 1.521(6) . ?
C331 H331 1.0000 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 H33I 0.9800 . ?
C811 O81 1.419(6) . ?
C811 C812 1.505(6) . ?
C811 H81A 0.9900 . ?
C811 H81B 0.9900 . ?
C812 H81C 0.9800 . ?
C812 H81D 0.9800 . ?
C812 H81E 0.9800 . ?
C813 O81 1.424(5) . ?
C813 C814 1.485(7) . ?
C813 H81F 0.9900 . ?
C813 H81G 0.9900 . ?
C814 H81H 0.9800 . ?
C814 H81I 0.9800 . ?
C814 H81J 0.9800 . ?
C821 O82 1.443(5) . ?
C821 C822 1.500(7) . ?
C821 H82A 0.9900 . ?
C821 H82B 0.9900 . ?
C822 H82C 0.9800 . ?
C822 H82D 0.9800 . ?
C822 H82E 0.9800 . ?
C823 O82 1.406(5) . ?
C823 C824 1.502(8) . ?
C823 H82F 0.9900 . ?
C823 H82G 0.9900 . ?
C824 H82H 0.9800 . ?
C824 H82I 0.9800 . ?
C824 H82J 0.9800 . ?
C831 O83 1.424(7) . ?
C831 C832 1.483(8) . ?
C831 H83A 0.9900 . ?
C831 H83B 0.9900 . ?
C832 H83C 0.9800 . ?
C832 H83D 0.9800 . ?
C832 H83E 0.9800 . ?
C833 O83 1.419(6) . ?
C833 C834 1.485(9) . ?
C833 H83F 0.9900 . ?
C833 H83G 0.9900 . ?
C834 H83H 0.9800 . ?
C834 H83I 0.9800 . ?
C834 H83J 0.9800 . ?
C841 O84 1.396(6) . ?
C841 C842 1.470(8) . ?
C841 H84A 0.9900 . ?
C841 H84B 0.9900 . ?
C842 H84C 0.9800 . ?
C842 H84D 0.9800 . ?
C842 H84E 0.9800 . ?
C843 O84 1.383(7) . ?
C843 C844 1.446(8) . ?
C843 H84F 0.9900 . ?
C843 H84G 0.9900 . ?
C844 H84H 0.9800 . ?
C844 H84I 0.9800 . ?
C844 H84J 0.9800 . ?
C851 O85 1.385(17) . ?
C851 C852 1.51(2) . ?
C851 H85A 0.9900 . ?
C851 H85B 0.9900 . ?
C852 H85C 0.9800 . ?
C852 H85D 0.9800 . ?
C852 H85E 0.9800 . ?
C853 O85 1.424(17) . ?
C853 C854 1.49(2) . ?
C853 H85F 0.9900 . ?
C853 H85G 0.9900 . ?
C854 H85H 0.9800 . ?
C854 H85I 0.9800 . ?
C854 H85J 0.9800 . ?
C861 O86 1.383(16) . ?
C861 C862 1.51(2) . ?
C861 H86A 0.9900 . ?
C861 H86B 0.9900 . ?
C862 H86C 0.9800 . ?
C862 H86D 0.9800 . ?
C862 H86E 0.9800 . ?
C863 O86 1.412(15) . ?
C863 C864 1.49(2) . ?
C863 H86F 0.9900 . ?
C863 H86G 0.9900 . ?
C864 H86H 0.9800 . ?
C864 H86I 0.9800 . ?
C864 H86J 0.9800 . ?
