#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310014.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_4310014
loop_
_publ_author_name
'Stanislav Groysman'
'Ekaterina Sergeeva'
'Israel Goldberg'
'Moshe Kol'
_publ_section_title
;
Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a
Second Side-Arm Donor Stabilizes Cationic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8188
_journal_page_last               8190
_journal_paper_doi               10.1021/ic051400w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H57 N O6 Ti'
_chemical_formula_weight         575.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.0770(12)
_cell_angle_beta                 114.3460(11)
_cell_angle_gamma                92.1260(15)
_cell_formula_units_Z            4
_cell_length_a                   14.3520(2)
_cell_length_b                   15.5560(4)
_cell_length_c                   16.9920(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3292.07(13)
_computing_cell_refinement       Denzo
_computing_data_collection       Collect
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15174
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.298
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1256
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+1.7780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                12080
_reflns_number_total             15174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051400wsi20051010_112930_1.cif
_cod_data_source_block           mk148
_cod_original_cell_volume        3292.07(12)
_cod_database_code               4310014
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 0.74238(2) -0.11693(2) 0.63012(2) 0.01809(8) Uani 1 1 d . . .
O2 O 0.77630(9) 0.00303(8) 0.62944(8) 0.0206(2) Uani 1 1 d . . .
O3 O 0.58134(9) -0.11160(8) 0.51647(8) 0.0247(3) Uani 1 1 d . . .
O4 O 0.74971(11) -0.04386(9) 0.91661(9) 0.0295(3) Uani 1 1 d . . .
O5 O 0.66575(9) -0.21532(8) 0.63255(8) 0.0234(3) Uani 1 1 d . . .
O6 O 0.77224(10) -0.17558(8) 0.53910(8) 0.0251(3) Uani 1 1 d . . .
O7 O 0.85930(9) -0.10820(8) 0.73057(8) 0.0237(3) Uani 1 1 d . . .
N8 N 0.64927(11) -0.03514(9) 0.70657(9) 0.0199(3) Uani 1 1 d . . .
C9 C 0.77155(12) 0.09010(11) 0.65956(11) 0.0180(3) Uani 1 1 d . . .
C10 C 0.79957(12) 0.15383(11) 0.62347(11) 0.0189(3) Uani 1 1 d . . .
C11 C 0.79175(13) 0.24352(11) 0.65743(11) 0.0205(3) Uani 1 1 d . . .
H11 H 0.8096 0.2864 0.6329 0.025 Uiso 1 1 calc R . .
C12 C 0.75921(13) 0.27428(11) 0.72553(11) 0.0196(3) Uani 1 1 d . . .
C13 C 0.73216(13) 0.20966(11) 0.75912(11) 0.0201(3) Uani 1 1 d . . .
H13 H 0.7086 0.2280 0.8047 0.024 Uiso 1 1 calc R . .
C14 C 0.73861(12) 0.11880(11) 0.72786(11) 0.0188(3) Uani 1 1 d . . .
C15 C 0.71446(13) 0.05312(11) 0.77138(11) 0.0208(3) Uani 1 1 d . . .
H15A H 0.7807 0.0410 0.8140 0.025 Uiso 1 1 calc R . .
H15B H 0.6783 0.0822 0.8073 0.025 Uiso 1 1 calc R . .
C16 C 0.55369(13) -0.01857(12) 0.63606(12) 0.0237(4) Uani 1 1 d . . .
H16A H 0.5709 0.0345 0.6197 0.028 Uiso 1 1 calc R . .
H16B H 0.5027 -0.0048 0.6609 0.028 Uiso 1 1 calc R . .
C17 C 0.50624(13) -0.09916(13) 0.55232(12) 0.0255(4) Uani 1 1 d . . .
H17A H 0.4907 -0.1534 0.5678 0.031 Uiso 1 1 calc R . .
H17B H 0.4410 -0.0881 0.5073 0.031 Uiso 1 1 calc R . .
C18 C 0.54326(15) -0.18719(14) 0.43529(13) 0.0334(4) Uani 1 1 d . . .
H18A H 0.5409 -0.2434 0.4508 0.050 Uiso 1 1 calc R . .
H18B H 0.5895 -0.1875 0.4060 0.050 Uiso 1 1 calc R . .
H18C H 0.4734 -0.1822 0.3938 0.050 Uiso 1 1 calc R . .
C19 C 0.61688(14) -0.08590(12) 0.75716(12) 0.0234(4) Uani 1 1 d . . .
H19A H 0.5688 -0.1416 0.7130 0.028 Uiso 1 1 calc R . .
H19B H 0.5779 -0.0486 0.7853 0.028 Uiso 1 1 calc R . .
C20 C 0.70437(15) -0.11223(12) 0.83076(12) 0.0250(4) Uani 1 1 d . . .
H20A H 0.6772 -0.1675 0.8383 0.030 Uiso 1 1 calc R . .
H20B H 0.7591 -0.1269 0.8107 0.030 Uiso 1 1 calc R . .
C21 C 0.69498(18) -0.04704(15) 0.96905(14) 0.0363(5) Uani 1 1 d . . .
H21A H 0.6248 -0.0346 0.9380 0.054 Uiso 1 1 calc R . .
H21B H 0.7313 -0.0016 1.0286 0.054 Uiso 1 1 calc R . .
H21C H 0.6910 -0.1071 0.9768 0.054 Uiso 1 1 calc R . .
C22 C 0.95338(13) -0.04757(13) 0.79080(12) 0.0260(4) Uani 1 1 d . . .
H22 H 0.9419 0.0153 0.7901 0.031 Uiso 1 1 calc R . .
C23 C 0.98267(17) -0.05355(17) 0.88542(14) 0.0414(5) Uani 1 1 d . . .
H23A H 0.9303 -0.0319 0.9053 0.062 Uiso 1 1 calc R . .
H23B H 1.0504 -0.0162 0.9271 0.062 Uiso 1 1 calc R . .
H23C H 0.9862 -0.1164 0.8851 0.062 Uiso 1 1 calc R . .
C24 C 1.03731(15) -0.07075(16) 0.76079(15) 0.0387(5) Uani 1 1 d . . .
H24A H 1.0490 -0.1323 0.7613 0.058 Uiso 1 1 calc R . .
H24B H 1.1016 -0.0283 0.8023 0.058 Uiso 1 1 calc R . .
H24C H 1.0157 -0.0666 0.6993 0.058 Uiso 1 1 calc R . .
C25 C 0.85208(16) -0.19491(13) 0.51197(13) 0.0299(4) Uani 1 1 d . . .
H25 H 0.9070 -0.1402 0.5407 0.036 Uiso 1 1 calc R . .
C26 C 0.89972(17) -0.27190(14) 0.54339(15) 0.0349(4) Uani 1 1 d . . .
H26A H 0.9236 -0.2573 0.6090 0.052 Uiso 1 1 calc R . .
H26B H 0.9587 -0.2814 0.5289 0.052 Uiso 1 1 calc R . .
H26C H 0.8478 -0.3270 0.5126 0.052 Uiso 1 1 calc R . .
C27 C 0.8070(2) -0.21561(18) 0.41016(15) 0.0465(6) Uani 1 1 d . . .
H27A H 0.7532 -0.2693 0.3811 0.070 Uiso 1 1 calc R . .
H27B H 0.8620 -0.2268 0.3906 0.070 Uiso 1 1 calc R . .
H27C H 0.7766 -0.1642 0.3928 0.070 Uiso 1 1 calc R . .
C28 C 0.67962(15) -0.30698(12) 0.61815(13) 0.0276(4) Uani 1 1 d . . .
H28 H 0.7045 -0.3241 0.5701 0.033 Uiso 1 1 calc R . .
C29 C 0.75959(18) -0.32035(14) 0.70416(15) 0.0404(5) Uani 1 1 d . . .
H29A H 0.8254 -0.2814 0.7242 0.061 Uiso 1 1 calc R . .
H29B H 0.7697 -0.3836 0.6925 0.061 Uiso 1 1 calc R . .
H29C H 0.7355 -0.3048 0.7515 0.061 Uiso 1 1 calc R . .
C30 C 0.57631(18) -0.36521(15) 0.58540(19) 0.0485(6) Uani 1 1 d . . .
H30A H 0.5502 -0.3480 0.6313 0.073 Uiso 1 1 calc R . .
H30B H 0.5850 -0.4288 0.5749 0.073 Uiso 1 1 calc R . .
H30C H 0.5267 -0.3566 0.5287 0.073 Uiso 1 1 calc R . .
C31 C 0.83989(13) 0.12406(12) 0.55103(11) 0.0218(3) Uani 1 1 d . . .
C32 C 0.86943(16) 0.20430(13) 0.52427(13) 0.0295(4) Uani 1 1 d . . .
H32A H 0.8088 0.2336 0.5009 0.044 Uiso 1 1 calc R . .
H32B H 0.8932 0.1827 0.4773 0.044 Uiso 1 1 calc R . .
H32C H 0.9251 0.2478 0.5775 0.044 Uiso 1 1 calc R . .
C33 C 0.75627(15) 0.05551(13) 0.46462(12) 0.0286(4) Uani 1 1 d . . .
H33A H 0.7347 0.0040 0.4799 0.043 Uiso 1 1 calc R . .
H33B H 0.7846 0.0344 0.4208 0.043 Uiso 1 1 calc R . .
H33C H 0.6963 0.0844 0.4382 0.043 Uiso 1 1 calc R . .
C34 C 0.93747(15) 0.08146(13) 0.58802(13) 0.0294(4) Uani 1 1 d . . .
H34A H 0.9911 0.1255 0.6423 0.044 Uiso 1 1 calc R . .
H34B H 0.9630 0.0632 0.5418 0.044 Uiso 1 1 calc R . .
H34C H 0.9206 0.0284 0.6035 0.044 Uiso 1 1 calc R . .
C35 C 0.75115(13) 0.37439(11) 0.75786(12) 0.0222(3) Uani 1 1 d . . .
C36 C 0.84842(15) 0.43516(13) 0.77423(14) 0.0309(4) Uani 1 1 d . . .
H36A H 0.8440 0.4984 0.7989 0.046 Uiso 1 1 calc R . .
H36B H 0.8530 0.4265 0.7168 0.046 Uiso 1 1 calc R . .
H36C H 0.9102 0.4192 0.8174 0.046 Uiso 1 1 calc R . .
C37 C 0.65636(15) 0.39606(13) 0.68484(14) 0.0323(4) Uani 1 1 d . . .
H37A H 0.5929 0.3628 0.6782 0.048 Uiso 1 1 calc R . .
H37B H 0.6609 0.3783 0.6270 0.048 Uiso 1 1 calc R . .
H37C H 0.6548 0.4610 0.7028 0.048 Uiso 1 1 calc R . .
C38 C 0.73994(18) 0.39820(13) 0.84653(14) 0.0345(5) Uani 1 1 d . . .
H38A H 0.7372 0.4628 0.8659 0.052 Uiso 1 1 calc R . .
H38B H 0.7995 0.3838 0.8934 0.052 Uiso 1 1 calc R . .
H38C H 0.6759 0.3632 0.8370 0.052 Uiso 1 1 calc R . .
Ti39 Ti 0.68085(2) 0.366242(19) 0.15484(2) 0.01724(8) Uani 1 1 d . . .
O40 O 0.54809(9) 0.30362(8) 0.05964(8) 0.0207(2) Uani 1 1 d . . .
O41 O 0.78342(9) 0.45605(8) 0.24653(8) 0.0224(3) Uani 1 1 d . . .
O42 O 0.74792(9) 0.31718(9) 0.08842(9) 0.0251(3) Uani 1 1 d . . .
O43 O 0.64997(9) 0.47503(8) 0.08345(8) 0.0216(2) Uani 1 1 d . . .
O44 O 0.68894(9) 0.29085(8) 0.22248(8) 0.0226(3) Uani 1 1 d . . .
N45 N 0.56407(10) 0.45020(9) 0.20087(9) 0.0185(3) Uani 1 1 d . . .
O46 O 0.71684(10) 0.51980(9) 0.44986(8) 0.0305(3) Uani 1 1 d . . .
C47 C 0.44556(12) 0.29136(11) 0.03110(11) 0.0176(3) Uani 1 1 d . . .
C48 C 0.37854(13) 0.23581(11) -0.05755(11) 0.0187(3) Uani 1 1 d . . .
C49 C 0.27154(13) 0.23016(11) -0.08414(11) 0.0205(3) Uani 1 1 d . . .
H49 H 0.2259 0.1947 -0.1441 0.025 Uiso 1 1 calc R . .
C50 C 0.22822(13) 0.27345(11) -0.02790(11) 0.0198(3) Uani 1 1 d . . .
C51 C 0.29687(12) 0.32439(11) 0.06029(11) 0.0189(3) Uani 1 1 d . . .
H51 H 0.2699 0.3533 0.1010 0.023 Uiso 1 1 calc R . .
C52 C 0.40369(12) 0.33389(11) 0.09009(11) 0.0184(3) Uani 1 1 d . . .
C53 C 0.47432(12) 0.38585(11) 0.18715(11) 0.0196(3) Uani 1 1 d . . .
H53A H 0.5019 0.3422 0.2208 0.024 Uiso 1 1 calc R . .
H53B H 0.4326 0.4203 0.2142 0.024 Uiso 1 1 calc R . .
C54 C 0.52721(13) 0.50922(11) 0.14166(12) 0.0216(3) Uani 1 1 d . . .
H54A H 0.4984 0.5584 0.1697 0.026 Uiso 1 1 calc R . .
H54B H 0.4711 0.4735 0.0823 0.026 Uiso 1 1 calc R . .
C55 C 0.61409(14) 0.54939(12) 0.12743(12) 0.0233(4) Uani 1 1 d . . .
H55A H 0.5888 0.5895 0.0890 0.028 Uiso 1 1 calc R . .
H55B H 0.6710 0.5851 0.1863 0.028 Uiso 1 1 calc R . .
C56 C 0.73333(15) 0.50753(13) 0.06714(13) 0.0274(4) Uani 1 1 d . . .
H56A H 0.7117 0.5522 0.0345 0.041 Uiso 1 1 calc R . .
H56B H 0.7512 0.4569 0.0307 0.041 Uiso 1 1 calc R . .
H56C H 0.7940 0.5357 0.1251 0.041 Uiso 1 1 calc R . .
C57 C 0.61319(13) 0.50783(12) 0.29686(11) 0.0227(3) Uani 1 1 d . . .
H57A H 0.5618 0.5428 0.3091 0.027 Uiso 1 1 calc R . .
H57B H 0.6715 0.5514 0.3060 0.027 Uiso 1 1 calc R . .
C58 C 0.65370(14) 0.45529(12) 0.36480(11) 0.0249(4) Uani 1 1 d . . .
H58A H 0.5954 0.4224 0.3678 0.030 Uiso 1 1 calc R . .
H58B H 0.6948 0.4111 0.3471 0.030 Uiso 1 1 calc R . .
C59 C 0.76562(18) 0.47716(17) 0.51704(14) 0.0414(5) Uani 1 1 d . . .
H59A H 0.7128 0.4450 0.5263 0.062 Uiso 1 1 calc R . .
H59B H 0.8121 0.5228 0.5740 0.062 Uiso 1 1 calc R . .
H59C H 0.8057 0.4342 0.4974 0.062 Uiso 1 1 calc R . .
C60 C 0.63881(16) 0.20277(13) 0.20595(14) 0.0315(4) Uani 1 1 d . . .
H60 H 0.5657 0.1938 0.1589 0.038 Uiso 1 1 calc R . .
C61 C 0.63777(19) 0.19673(17) 0.29329(16) 0.0455(6) Uani 1 1 d . . .
H61A H 0.7091 0.2079 0.3406 0.068 Uiso 1 1 calc R . .
H61B H 0.6040 0.1364 0.2833 0.068 Uiso 1 1 calc R . .
H61C H 0.5995 0.2420 0.3124 0.068 Uiso 1 1 calc R . .
C62 C 0.6932(2) 0.13351(16) 0.1717(2) 0.0507(6) Uani 1 1 d . . .
H62A H 0.6953 0.1418 0.1171 0.076 Uiso 1 1 calc R . .
H62B H 0.6560 0.0731 0.1569 0.076 Uiso 1 1 calc R . .
H62C H 0.7641 0.1401 0.2184 0.076 Uiso 1 1 calc R . .
C63 C 0.83712(13) 0.27658(13) 0.09717(12) 0.0250(4) Uani 1 1 d . . .
H63 H 0.8572 0.2503 0.1486 0.030 Uiso 1 1 calc R . .
C64 C 0.80934(17) 0.20147(14) 0.01031(15) 0.0356(5) Uani 1 1 d . . .
H64A H 0.7491 0.1594 -0.0019 0.053 Uiso 1 1 calc R . .
H64B H 0.8682 0.1693 0.0164 0.053 Uiso 1 1 calc R . .
H64C H 0.7928 0.2271 -0.0399 0.053 Uiso 1 1 calc R . .
C65 C 0.92664(16) 0.34697(16) 0.11664(15) 0.0383(5) Uani 1 1 d . . .
H65A H 0.9100 0.3691 0.0642 0.057 Uiso 1 1 calc R . .
H65B H 0.9896 0.3197 0.1284 0.057 Uiso 1 1 calc R . .
H65C H 0.9380 0.3974 0.1699 0.057 Uiso 1 1 calc R . .
C66 C 0.86974(14) 0.48888(13) 0.33260(12) 0.0262(4) Uani 1 1 d . . .
H66 H 0.8436 0.5156 0.3782 0.031 Uiso 1 1 calc R . .
C67 C 0.94032(15) 0.56330(14) 0.33159(15) 0.0354(5) Uani 1 1 d . . .
H67A H 0.9674 0.5385 0.2876 0.053 Uiso 1 1 calc R . .
H67B H 0.9981 0.5885 0.3920 0.053 Uiso 1 1 calc R . .
H67C H 0.9010 0.6110 0.3145 0.053 Uiso 1 1 calc R . .
C68 C 0.92611(15) 0.41325(14) 0.35947(14) 0.0351(5) Uani 1 1 d . . .
H68A H 0.8772 0.3657 0.3568 0.053 Uiso 1 1 calc R . .
H68B H 0.9816 0.4368 0.4213 0.053 Uiso 1 1 calc R . .
H68C H 0.9560 0.3883 0.3177 0.053 Uiso 1 1 calc R . .
C69 C 0.42204(13) 0.18073(12) -0.12004(11) 0.0221(3) Uani 1 1 d . . .
C70 C 0.49288(15) 0.12010(12) -0.07231(13) 0.0283(4) Uani 1 1 d . . .
H70A H 0.5520 0.1579 -0.0175 0.042 Uiso 1 1 calc R . .
H70B H 0.5180 0.0830 -0.1133 0.042 Uiso 1 1 calc R . .
H70C H 0.4537 0.0809 -0.0558 0.042 Uiso 1 1 calc R . .
C71 C 0.33575(15) 0.11878(14) -0.20885(13) 0.0319(4) Uani 1 1 d . . .
H71A H 0.2955 0.0774 -0.1953 0.048 Uiso 1 1 calc R . .
H71B H 0.3666 0.0839 -0.2461 0.048 Uiso 1 1 calc R . .
H71C H 0.2901 0.1554 -0.2419 0.048 Uiso 1 1 calc R . .
C72 C 0.48499(16) 0.24288(13) -0.14448(14) 0.0316(4) Uani 1 1 d . . .
H72A H 0.4387 0.2769 -0.1808 0.047 Uiso 1 1 calc R . .
H72B H 0.5173 0.2063 -0.1793 0.047 Uiso 1 1 calc R . .
H72C H 0.5390 0.2850 -0.0888 0.047 Uiso 1 1 calc R . .
C74 C 0.07792(14) 0.35487(14) -0.03150(14) 0.0328(4) Uani 1 1 d . . .
H74A H 0.0952 0.3942 -0.0619 0.049 Uiso 1 1 calc R . .
H74B H 0.1146 0.3827 0.0343 0.049 Uiso 1 1 calc R . .
H74C H 0.0030 0.3465 -0.0502 0.049 Uiso 1 1 calc R . .
C75 C 0.04878(15) 0.22012(16) -0.16016(14) 0.0387(5) Uani 1 1 d . . .
H75A H 0.0640 0.1591 -0.1778 0.058 Uiso 1 1 calc R . .
H75B H 0.0682 0.2568 -0.1917 0.058 Uiso 1 1 calc R . .
H75C H -0.0255 0.2171 -0.1766 0.058 Uiso 1 1 calc R . .
C76 C 0.08326(16) 0.20232(16) -0.00935(16) 0.0393(5) Uani 1 1 d . . .
H76A H 0.0080 0.1923 -0.0299 0.059 Uiso 1 1 calc R . .
H76B H 0.1177 0.2318 0.0563 0.059 Uiso 1 1 calc R . .
H76C H 0.1065 0.1443 -0.0235 0.059 Uiso 1 1 calc R . .
C73 C 0.11075(13) 0.26293(12) -0.05766(12) 0.0238(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Ti1 O7 103.57(6) . . ?
O6 Ti1 O5 97.95(6) . . ?
O7 Ti1 O5 97.82(6) . . ?
O6 Ti1 O2 97.13(5) . . ?
O7 Ti1 O2 93.84(5) . . ?
O5 Ti1 O2 158.20(5) . . ?
O6 Ti1 O3 86.15(5) . . ?
O7 Ti1 O3 170.16(5) . . ?
O5 Ti1 O3 82.11(5) . . ?
O2 Ti1 O3 83.29(5) . . ?
O6 Ti1 N8 159.75(6) . . ?
O7 Ti1 N8 96.54(5) . . ?
O5 Ti1 N8 81.48(5) . . ?
O2 Ti1 N8 78.93(5) . . ?
O3 Ti1 N8 73.69(5) . . ?
C9 O2 Ti1 146.21(11) . . ?
C17 O3 C18 111.01(14) . . ?
C17 O3 Ti1 110.09(10) . . ?
C18 O3 Ti1 114.89(11) . . ?
C21 O4 C20 112.46(15) . . ?
C28 O5 Ti1 130.12(11) . . ?
C25 O6 Ti1 145.50(12) . . ?
C22 O7 Ti1 139.92(11) . . ?
C16 N8 C19 107.76(13) . . ?
C16 N8 C15 109.65(13) . . ?
C19 N8 C15 108.83(13) . . ?
C16 N8 Ti1 107.33(10) . . ?
C19 N8 Ti1 113.27(10) . . ?
C15 N8 Ti1 109.94(10) . . ?
O2 C9 C14 119.47(15) . . ?
O2 C9 C10 120.74(14) . . ?
C14 C9 C10 119.79(15) . . ?
C11 C10 C9 117.69(15) . . ?
C11 C10 C31 121.83(15) . . ?
C9 C10 C31 120.46(15) . . ?
C10 C11 C12 123.88(16) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C12 C11 116.73(15) . . ?
C13 C12 C35 122.87(15) . . ?
C11 C12 C35 120.37(15) . . ?
C12 C13 C14 121.96(15) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 119.93(15) . . ?
C13 C14 C15 119.23(15) . . ?
C9 C14 C15 120.78(15) . . ?
N8 C15 C14 115.04(13) . . ?
N8 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N8 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N8 C16 C17 111.51(14) . . ?
N8 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N8 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O3 C17 C16 106.41(14) . . ?
O3 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
O3 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C20 115.72(14) . . ?
N8 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
N8 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
O4 C20 C19 114.01(15) . . ?
O4 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
O4 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.6 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 C24 110.04(16) . . ?
O7 C22 C23 108.20(15) . . ?
C24 C22 C23 111.58(17) . . ?
O7 C22 H22 109.0 . . ?
C24 C22 H22 109.0 . . ?
C23 C22 H22 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 110.02(15) . . ?
O6 C25 C27 108.51(17) . . ?
C26 C25 C27 112.26(18) . . ?
O6 C25 H25 108.7 . . ?
C26 C25 H25 108.7 . . ?
C27 C25 H25 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 C30 108.85(16) . . ?
O5 C28 C29 110.58(16) . . ?
C30 C28 C29 111.23(18) . . ?
O5 C28 H28 108.7 . . ?
C30 C28 H28 108.7 . . ?
C29 C28 H28 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 107.36(15) . . ?
C34 C31 C33 109.55(15) . . ?
C32 C31 C33 107.67(15) . . ?
C34 C31 C10 109.93(14) . . ?
C32 C31 C10 111.72(14) . . ?
C33 C31 C10 110.52(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C37 108.69(16) . . ?
C38 C35 C12 111.92(15) . . ?
C37 C35 C12 109.39(14) . . ?
C38 C35 C36 107.66(15) . . ?
C37 C35 C36 108.36(16) . . ?
C12 C35 C36 110.73(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O42 Ti39 O44 103.38(6) . . ?
O42 Ti39 O41 100.91(6) . . ?
O44 Ti39 O41 95.73(5) . . ?
O42 Ti39 O40 92.23(5) . . ?
O44 Ti39 O40 93.91(5) . . ?
O41 Ti39 O40 161.42(5) . . ?
O42 Ti39 O43 88.49(5) . . ?
O44 Ti39 O43 168.09(5) . . ?
O41 Ti39 O43 82.76(5) . . ?
O40 Ti39 O43 84.54(5) . . ?
O42 Ti39 N45 160.91(5) . . ?
O44 Ti39 N45 93.93(5) . . ?
O41 Ti39 N45 85.09(5) . . ?
O40 Ti39 N45 78.43(5) . . ?
O43 Ti39 N45 74.18(4) . . ?
C47 O40 Ti39 146.62(11) . . ?
C66 O41 Ti39 152.31(11) . . ?
C63 O42 Ti39 140.59(12) . . ?
C56 O43 C55 110.43(13) . . ?
C56 O43 Ti39 115.72(10) . . ?
C55 O43 Ti39 112.27(10) . . ?
C60 O44 Ti39 135.58(11) . . ?
C57 N45 C54 108.59(13) . . ?
C57 N45 C53 108.41(13) . . ?
C54 N45 C53 110.19(13) . . ?
C57 N45 Ti39 113.83(10) . . ?
C54 N45 Ti39 106.35(10) . . ?
C53 N45 Ti39 109.44(10) . . ?
C59 O46 C58 111.09(15) . . ?
O40 C47 C52 119.48(14) . . ?
O40 C47 C48 120.77(15) . . ?
C52 C47 C48 119.75(14) . . ?
C49 C48 C47 117.33(15) . . ?
C49 C48 C69 121.64(14) . . ?
C47 C48 C69 120.96(14) . . ?
C50 C49 C48 123.93(15) . . ?
C50 C49 H49 118.0 . . ?
C48 C49 H49 118.0 . . ?
C49 C50 C51 117.01(15) . . ?
C49 C50 C73 122.75(15) . . ?
C51 C50 C73 120.16(15) . . ?
C52 C51 C50 121.72(15) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C47 120.16(15) . . ?
C51 C52 C53 119.57(15) . . ?
C47 C52 C53 120.20(14) . . ?
C52 C53 N45 115.47(13) . . ?
C52 C53 H53A 108.4 . . ?
N45 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
N45 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
N45 C54 C55 111.25(14) . . ?
N45 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N45 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
O43 C55 C54 106.75(14) . . ?
O43 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O43 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
O43 C56 H56A 109.5 . . ?
O43 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O43 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N45 C57 C58 113.86(14) . . ?
N45 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
N45 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
O46 C58 C57 106.40(14) . . ?
O46 C58 H58A 110.4 . . ?
C57 C58 H58A 110.4 . . ?
O46 C58 H58B 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O46 C59 H59A 109.5 . . ?
O46 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O46 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O44 C60 C62 109.81(17) . . ?
O44 C60 C61 108.31(16) . . ?
C62 C60 C61 112.15(19) . . ?
O44 C60 H60 108.8 . . ?
C62 C60 H60 108.8 . . ?
C61 C60 H60 108.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O42 C63 C64 107.93(15) . . ?
O42 C63 C65 110.03(16) . . ?
C64 C63 C65 111.71(16) . . ?
O42 C63 H63 109.0 . . ?
C64 C63 H63 109.0 . . ?
C65 C63 H63 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O41 C66 C68 111.16(15) . . ?
O41 C66 C67 109.24(15) . . ?
C68 C66 C67 112.21(16) . . ?
O41 C66 H66 108.0 . . ?
C68 C66 H66 108.0 . . ?
C67 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 C71 111.94(14) . . ?
C48 C69 C70 109.56(14) . . ?
C71 C69 C70 107.28(15) . . ?
C48 C69 C72 111.26(14) . . ?
C71 C69 C72 107.77(15) . . ?
C70 C69 C72 108.90(15) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C73 C76 108.83(17) . . ?
C75 C73 C74 107.89(16) . . ?
C76 C73 C74 108.74(16) . . ?
C75 C73 C50 112.10(15) . . ?
C76 C73 C50 108.34(15) . . ?
C74 C73 C50 110.87(14) . . ?
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 O6 1.8027(12) . ?
Ti1 O7 1.8023(12) . ?
Ti1 O5 1.8706(12) . ?
Ti1 O2 1.9153(12) . ?
Ti1 O3 2.3443(12) . ?
Ti1 N8 2.4061(14) . ?
O2 C9 1.333(2) . ?
O3 C17 1.437(2) . ?
O3 C18 1.439(2) . ?
O4 C21 1.418(2) . ?
O4 C20 1.429(2) . ?
O5 C28 1.419(2) . ?
O6 C25 1.416(2) . ?
O7 C22 1.423(2) . ?
N8 C16 1.488(2) . ?
N8 C19 1.495(2) . ?
N8 C15 1.497(2) . ?
C9 C14 1.403(2) . ?
C9 C10 1.418(2) . ?
C10 C11 1.392(2) . ?
C10 C31 1.541(2) . ?
C11 C12 1.400(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 C35 1.537(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.513(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.511(3) . ?
C22 C23 1.515(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(3) . ?
C25 C27 1.512(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.512(3) . ?
C28 C29 1.513(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.535(3) . ?
C31 C32 1.536(2) . ?
C31 C33 1.540(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.532(3) . ?
C35 C37 1.537(3) . ?
C35 C36 1.538(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ti39 O42 1.8125(12) . ?
Ti39 O44 1.8197(12) . ?
Ti39 O41 1.8359(12) . ?
Ti39 O40 1.9228(12) . ?
Ti39 O43 2.2830(12) . ?
Ti39 N45 2.4163(14) . ?
O40 C47 1.3340(19) . ?
O41 C66 1.416(2) . ?
O42 C63 1.418(2) . ?
O43 C56 1.437(2) . ?
O43 C55 1.440(2) . ?
O44 C60 1.426(2) . ?
N45 C57 1.485(2) . ?
N45 C54 1.488(2) . ?
N45 C53 1.500(2) . ?
O46 C59 1.415(3) . ?
O46 C58 1.420(2) . ?
C47 C52 1.409(2) . ?
C47 C48 1.417(2) . ?
C48 C49 1.403(2) . ?
C48 C69 1.538(2) . ?
C49 C50 1.393(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(2) . ?
C50 C73 1.536(2) . ?
C51 C52 1.390(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.506(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.508(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.520(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.490(3) . ?
C60 C61 1.517(3) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.512(3) . ?
C63 C65 1.522(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.514(3) . ?
C66 C67 1.518(3) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.534(2) . ?
C69 C70 1.539(2) . ?
C69 C72 1.542(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 C73 1.535(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C73 1.531(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C73 1.536(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
