data_2005src1621
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Prof. M. Bochmann
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C66 H85 N2 O5.50 Ti'
_chemical_formula_weight          1042.26
 
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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.7337(4)
_cell_length_b                    16.2802(5)
_cell_length_c                    42.8540(14)
_cell_angle_alpha                 96.2270(10)
_cell_angle_beta                  91.6590(10)
_cell_angle_gamma                 107.0150(10)
_cell_volume                      9089.6(5)
_cell_formula_units_Z             6
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     36779
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Lath
_exptl_crystal_colour             Yellow
_exptl_crystal_size_max           0.36
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.142
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3366
_exptl_absorpt_coefficient_mu     0.191
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9345
_exptl_absorpt_correction_T_max   0.9962
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             146935
_diffrn_reflns_av_R_equivalents   0.1083
_diffrn_reflns_av_sigmaI/netI     0.1288
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -54
_diffrn_reflns_limit_l_max        55
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          27.48
_reflns_number_total              40617
_reflns_number_gt                 23409
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
  
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0516P)²+15.0358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          40617
_refine_ls_number_parameters      2131
_refine_ls_number_restraints      285
_refine_ls_R_factor_all           0.1684
_refine_ls_R_factor_gt            0.0941
_refine_ls_wR_factor_ref          0.2008
_refine_ls_wR_factor_gt           0.1666
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.026
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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 . . .
Ti2 Ti 0.30451(4) 0.67256(4) 0.940738(13) 0.01762(14) Uani 1 1 d . . .
Ti3 Ti 0.68892(4) 0.99514(4) 0.721640(14) 0.01889(14) Uani 1 1 d . . .
C1 C 0.0735(3) 0.3320(2) 0.58678(8) 0.0255(8) Uani 1 1 d . . .
H1 H 0.1001 0.3204 0.5671 0.031 Uiso 1 1 calc R . .
C2 C -0.0297(3) 0.3072(2) 0.58867(8) 0.0279(8) Uani 1 1 d . . .
H2 H -0.0732 0.2793 0.5706 0.033 Uiso 1 1 calc R . .
C3 C -0.0716(3) 0.3229(2) 0.61750(8) 0.0253(8) Uani 1 1 d . . .
C4 C -0.1780(3) 0.2896(2) 0.62180(10) 0.0323(9) Uani 1 1 d . . .
H4 H -0.2229 0.2564 0.6047 0.039 Uiso 1 1 calc R . .
C5 C -0.2160(3) 0.3048(2) 0.65012(10) 0.0326(9) Uani 1 1 d . . .
H5 H -0.2870 0.2823 0.6527 0.039 Uiso 1 1 calc R . .
C6 C -0.1496(3) 0.3541(2) 0.67564(9) 0.0286(8) Uani 1 1 d . . .
H6 H -0.1766 0.3649 0.6953 0.034 Uiso 1 1 calc R . .
C7 C -0.0465(3) 0.3866(2) 0.67253(8) 0.0242(8) Uani 1 1 d . . .
H7 H -0.0033 0.4194 0.6900 0.029 Uiso 1 1 calc R . .
C8 C -0.0040(2) 0.3717(2) 0.64328(8) 0.0202(7) Uani 1 1 d . . .
C9 C 0.1044(2) 0.3976(2) 0.63907(7) 0.0186(7) Uani 1 1 d . . .
C10 C 0.1789(2) 0.4463(2) 0.66551(7) 0.0181(7) Uani 1 1 d . . .
C11 C 0.2588(2) 0.4144(2) 0.67424(7) 0.0189(7) Uani 1 1 d . . .
C12 C 0.3219(2) 0.4510(2) 0.70312(7) 0.0187(7) Uani 1 1 d . . .
C13 C 0.3041(2) 0.5213(2) 0.72010(7) 0.0191(7) Uani 1 1 d . . .
H13 H 0.3419 0.5438 0.7397 0.023 Uiso 1 1 calc R . .
C14 C 0.2319(2) 0.5621(2) 0.70989(7) 0.0186(7) Uani 1 1 d . . .
C15 C 0.2251(3) 0.6405(2) 0.72657(8) 0.0231(7) Uani 1 1 d . . .
H15 H 0.2654 0.6628 0.7457 0.028 Uiso 1 1 calc R . .
C16 C 0.1623(3) 0.6852(2) 0.71604(8) 0.0243(8) Uani 1 1 d . . .
C17 C 0.1029(3) 0.6495(2) 0.68714(8) 0.0243(8) Uani 1 1 d . . .
H17 H 0.0603 0.6797 0.6789 0.029 Uiso 1 1 calc R . .
C18 C 0.1057(3) 0.5727(2) 0.67095(8) 0.0222(7) Uani 1 1 d . . .
H18 H 0.0638 0.5505 0.6521 0.027 Uiso 1 1 calc R . .
C19 C 0.1700(2) 0.5253(2) 0.68177(8) 0.0197(7) Uani 1 1 d . . .
C20 C 0.4071(2) 0.4132(2) 0.71363(8) 0.0210(7) Uani 1 1 d . . .
C21 C 0.4904(3) 0.4279(3) 0.68976(8) 0.0286(8) Uani 1 1 d . . .
H21A H 0.5453 0.4056 0.6967 0.043 Uiso 1 1 calc R . .
H21B H 0.5180 0.4900 0.6883 0.043 Uiso 1 1 calc R . .
H21C H 0.4610 0.3975 0.6691 0.043 Uiso 1 1 calc R . .
C22 C 0.3632(3) 0.3161(2) 0.71646(8) 0.0283(8) Uani 1 1 d . . .
H22A H 0.3334 0.2850 0.6959 0.042 Uiso 1 1 calc R . .
H22B H 0.3102 0.3076 0.7317 0.042 Uiso 1 1 calc R . .
H22C H 0.4178 0.2937 0.7236 0.042 Uiso 1 1 calc R . .
C23 C 0.4579(3) 0.4572(3) 0.74598(8) 0.0298(9) Uani 1 1 d . . .
H23A H 0.4061 0.4506 0.7615 0.045 Uiso 1 1 calc R . .
H23B H 0.4907 0.5189 0.7448 0.045 Uiso 1 1 calc R . .
H23C H 0.5094 0.4302 0.7522 0.045 Uiso 1 1 calc R . .
C24 C 0.1570(3) 0.7723(2) 0.73295(9) 0.0317(9) Uani 1 1 d . . .
C25 C 0.2212(4) 0.7978(3) 0.76392(11) 0.0578(15) Uani 1 1 d . . .
H25A H 0.2918 0.7998 0.7601 0.087 Uiso 1 1 calc R . .
H25B H 0.1938 0.7551 0.7783 0.087 Uiso 1 1 calc R . .
H25C H 0.2193 0.8549 0.7733 0.087 Uiso 1 1 calc R . .
C26 C 0.1976(5) 0.8412(3) 0.71133(13) 0.0729(17) Uani 1 1 d . . .
H26A H 0.1930 0.8971 0.7212 0.109 Uiso 1 1 calc R . .
H26B H 0.1568 0.8252 0.6912 0.109 Uiso 1 1 calc R . .
H26C H 0.2689 0.8457 0.7076 0.109 Uiso 1 1 calc R . .
C27 C 0.0461(4) 0.7669(3) 0.73969(12) 0.0610(15) Uani 1 1 d . . .
H27A H 0.0209 0.7236 0.7541 0.091 Uiso 1 1 calc R . .
H27B H 0.0036 0.7503 0.7199 0.091 Uiso 1 1 calc R . .
H27C H 0.0433 0.8235 0.7494 0.091 Uiso 1 1 calc R . .
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 . . .
C31 C 0.1147(3) 0.1909(2) 0.63394(8) 0.0221(7) Uani 1 1 d . . .
H31 H 0.1359 0.2232 0.6541 0.027 Uiso 1 1 calc R . .
C32 C 0.0223(3) 0.1302(2) 0.63046(8) 0.0243(8) Uani 1 1 d . . .
H32 H -0.0163 0.1168 0.6482 0.029 Uiso 1 1 calc R . .
C33 C -0.0166(3) 0.0865(2) 0.60018(8) 0.0213(7) Uani 1 1 d . . .
C34 C -0.1172(3) 0.0296(2) 0.59398(8) 0.0267(8) Uani 1 1 d . . .
H34 H -0.1601 0.0153 0.6108 0.032 Uiso 1 1 calc R . .
C35 C -0.1525(3) -0.0048(3) 0.56373(9) 0.0328(9) Uani 1 1 d . . .
H35 H -0.2198 -0.0432 0.5598 0.039 Uiso 1 1 calc R . .
C36 C -0.0903(3) 0.0160(2) 0.53850(8) 0.0288(8) Uani 1 1 d . . .
H36 H -0.1169 -0.0061 0.5176 0.035 Uiso 1 1 calc R . .
C37 C 0.0080(3) 0.0679(2) 0.54391(8) 0.0241(8) Uani 1 1 d . . .
H37 H 0.0497 0.0804 0.5267 0.029 Uiso 1 1 calc R . .
C38 C 0.0489(2) 0.1036(2) 0.57519(7) 0.0196(7) Uani 1 1 d . . .
C39 C 0.1515(2) 0.1602(2) 0.58211(7) 0.0188(7) Uani 1 1 d . . .
C40 C 0.2263(2) 0.1666(2) 0.55768(7) 0.0186(7) Uani 1 1 d . . .
C41 C 0.2773(2) 0.2470(2) 0.54907(7) 0.0193(7) Uani 1 1 d . . .
C42 C 0.3363(2) 0.2536(2) 0.52138(7) 0.0214(7) Uani 1 1 d . . .
C43 C 0.3487(3) 0.1776(2) 0.50685(8) 0.0238(8) Uani 1 1 d . . .
H43 H 0.3865 0.1804 0.4886 0.029 Uiso 1 1 calc R . .
C44 C 0.3087(2) 0.0960(2) 0.51755(7) 0.0215(7) Uani 1 1 d . . .
C45 C 0.3281(3) 0.0196(2) 0.50266(8) 0.0241(8) Uani 1 1 d . . .
H45 H 0.3696 0.0243 0.4852 0.029 Uiso 1 1 calc R . .
C46 C 0.2888(3) -0.0600(2) 0.51272(8) 0.0235(8) Uani 1 1 d . . .
C47 C 0.2300(3) -0.0647(2) 0.53931(8) 0.0245(8) Uani 1 1 d . . .
H47 H 0.2046 -0.1187 0.5473 0.029 Uiso 1 1 calc R . .
C48 C 0.2083(2) 0.0067(2) 0.55404(8) 0.0221(7) Uani 1 1 d . . .
H48 H 0.1679 0.0008 0.5718 0.027 Uiso 1 1 calc R . .
C49 C 0.2452(2) 0.0891(2) 0.54324(7) 0.0197(7) Uani 1 1 d . . .
C50 C 0.3829(3) 0.3411(2) 0.50934(8) 0.0254(8) Uani 1 1 d . . .
C51 C 0.3009(3) 0.3875(2) 0.50486(9) 0.0320(9) Uani 1 1 d . . .
H51A H 0.2710 0.3965 0.5250 0.048 Uiso 1 1 calc R . .
H51B H 0.2473 0.3518 0.4893 0.048 Uiso 1 1 calc R . .
H51C H 0.3324 0.4436 0.4975 0.048 Uiso 1 1 calc R . .
C52 C 0.4696(3) 0.3971(2) 0.53282(9) 0.0321(9) Uani 1 1 d . . .
H52A H 0.4425 0.4056 0.5534 0.048 Uiso 1 1 calc R . .
H52B H 0.4992 0.4533 0.5254 0.048 Uiso 1 1 calc R . .
H52C H 0.5223 0.3680 0.5347 0.048 Uiso 1 1 calc R . .
C53 C 0.4286(3) 0.3301(3) 0.47719(9) 0.0361(9) Uani 1 1 d . . .
H53A H 0.4529 0.3866 0.4694 0.054 Uiso 1 1 calc R . .
H53B H 0.3760 0.2907 0.4622 0.054 Uiso 1 1 calc R . .
H53C H 0.4857 0.3062 0.4796 0.054 Uiso 1 1 calc R . .
C54 C 0.3024(3) -0.1444(2) 0.49572(8) 0.0290(9) Uani 1 1 d . . .
C55 C 0.3600(4) -0.1843(3) 0.51722(10) 0.0456(12) Uani 1 1 d . . .
H55A H 0.3654 -0.2388 0.5064 0.068 Uiso 1 1 calc R . .
H55B H 0.3234 -0.1955 0.5364 0.068 Uiso 1 1 calc R . .
H55C H 0.4285 -0.1444 0.5228 0.068 Uiso 1 1 calc R . .
C56 C 0.3593(5) -0.1281(3) 0.46582(12) 0.081(2) Uani 1 1 d . . .
H56A H 0.4281 -0.0886 0.4713 0.121 Uiso 1 1 calc R . .
H56B H 0.3224 -0.1022 0.4518 0.121 Uiso 1 1 calc R . .
H56C H 0.3641 -0.1831 0.4552 0.121 Uiso 1 1 calc R . .
C57 C 0.1963(4) -0.2084(3) 0.48675(13) 0.0627(16) Uani 1 1 d . . .
H57A H 0.2031 -0.2606 0.4745 0.094 Uiso 1 1 calc R . .
H57B H 0.1563 -0.1815 0.4741 0.094 Uiso 1 1 calc R . .
H57C H 0.1616 -0.2238 0.5059 0.094 Uiso 1 1 calc R . .
N31 N 0.1799(2) 0.20884(18) 0.61000(6) 0.0198(6) Uani 1 1 d . . .
O31 O 0.26975(17) 0.31909(14) 0.56610(5) 0.0212(5) Uani 1 1 d . . .
C61 C 0.3499(3) 0.5454(2) 0.61191(8) 0.0247(8) Uani 1 1 d . . .
H61 H 0.2765 0.5424 0.6137 0.030 Uiso 1 1 calc R . .
C62 C 0.3833(3) 0.5770(3) 0.58109(9) 0.0361(9) Uani 1 1 d . . .
H62A H 0.4550 0.5798 0.5790 0.054 Uiso 1 1 calc R . .
H62B H 0.3755 0.6347 0.5805 0.054 Uiso 1 1 calc R . .
H62C H 0.3412 0.5370 0.5637 0.054 Uiso 1 1 calc R . .
C63 C 0.4123(3) 0.6042(2) 0.64009(9) 0.0337(9) Uani 1 1 d . . .
H63A H 0.3877 0.5810 0.6595 0.051 Uiso 1 1 calc R . .
H63B H 0.4051 0.6624 0.6402 0.051 Uiso 1 1 calc R . .
H63C H 0.4843 0.6071 0.6387 0.051 Uiso 1 1 calc R . .
O61 O 0.35955(17) 0.46059(14) 0.61245(5) 0.0225(5) Uani 1 1 d . . .
C71 C 0.4634(3) 0.2482(2) 0.62092(8) 0.0233(7) Uani 1 1 d . . .
H71 H 0.5159 0.2803 0.6381 0.028 Uiso 1 1 calc R . .
C72 C 0.3972(3) 0.1664(3) 0.63251(9) 0.0340(9) Uani 1 1 d . . .
H72A H 0.3611 0.1821 0.6505 0.051 Uiso 1 1 calc R . .
H72B H 0.4402 0.1318 0.6389 0.051 Uiso 1 1 calc R . .
H72C H 0.3474 0.1327 0.6156 0.051 Uiso 1 1 calc R . .
C73 C 0.5183(3) 0.2285(2) 0.59193(9) 0.0311(9) Uani 1 1 d . . .
H73A H 0.4680 0.1947 0.5751 0.047 Uiso 1 1 calc R . .
H73B H 0.5643 0.1953 0.5972 0.047 Uiso 1 1 calc R . .
H73C H 0.5579 0.2829 0.5848 0.047 Uiso 1 1 calc R . .
O71 O 0.40361(17) 0.30224(15) 0.61367(5) 0.0223(5) Uani 1 1 d . . .
C101 C 0.1167(2) 0.5240(2) 0.96389(8) 0.0206(7) Uani 1 1 d . . .
H101 H 0.1399 0.5584 0.9835 0.025 Uiso 1 1 calc R . .
C102 C 0.0245(3) 0.4625(2) 0.96176(8) 0.0235(8) Uani 1 1 d . . .
H102 H -0.0122 0.4511 0.9800 0.028 Uiso 1 1 calc R . .
C103 C -0.0165(2) 0.4153(2) 0.93231(8) 0.0206(7) Uani 1 1 d . . .
C104 C -0.1159(3) 0.3551(2) 0.92792(8) 0.0258(8) Uani 1 1 d . . .
H104 H -0.1554 0.3419 0.9456 0.031 Uiso 1 1 calc R . .
C105 C -0.1551(3) 0.3160(2) 0.89853(8) 0.0265(8) Uani 1 1 d . . .
H105 H -0.2208 0.2747 0.8958 0.032 Uiso 1 1 calc R . .
C106 C -0.0977(3) 0.3372(2) 0.87211(8) 0.0254(8) Uani 1 1 d . . .
H106 H -0.1272 0.3130 0.8516 0.030 Uiso 1 1 calc R . .
C107 C -0.0001(3) 0.3921(2) 0.87570(8) 0.0231(8) Uani 1 1 d . . .
H107 H 0.0382 0.4042 0.8578 0.028 Uiso 1 1 calc R . .
C108 C 0.0442(2) 0.4314(2) 0.90619(7) 0.0188(7) Uani 1 1 d . . .
C109 C 0.1468(2) 0.4891(2) 0.91151(7) 0.0178(7) Uani 1 1 d . . .
C110 C 0.2200(2) 0.4941(2) 0.88644(7) 0.0176(7) Uani 1 1 d . . .
C111 C 0.2749(2) 0.5748(2) 0.87845(7) 0.0184(7) Uani 1 1 d . . .
C112 C 0.3375(2) 0.5812(2) 0.85169(7) 0.0181(7) Uani 1 1 d . . .
C113 C 0.3471(2) 0.5048(2) 0.83670(7) 0.0194(7) Uani 1 1 d . . .
H113 H 0.3863 0.5077 0.8187 0.023 Uiso 1 1 calc R . .
C114 C 0.3024(2) 0.4228(2) 0.84640(7) 0.0184(7) Uani 1 1 d . . .
C115 C 0.3214(2) 0.3467(2) 0.83139(8) 0.0224(7) Uani 1 1 d . . .
H115 H 0.3632 0.3517 0.8140 0.027 Uiso 1 1 calc R . .
C116 C 0.2813(2) 0.2667(2) 0.84115(8) 0.0221(8) Uani 1 1 d . . .
C117 C 0.2201(2) 0.2618(2) 0.86737(8) 0.0228(7) Uani 1 1 d . . .
H117 H 0.1926 0.2075 0.8749 0.027 Uiso 1 1 calc R . .
C118 C 0.1994(2) 0.3336(2) 0.88218(8) 0.0222(7) Uani 1 1 d . . .
H118 H 0.1584 0.3276 0.8998 0.027 Uiso 1 1 calc R . .
C119 C 0.2375(2) 0.4163(2) 0.87194(7) 0.0187(7) Uani 1 1 d . . .
C120 C 0.3945(2) 0.6695(2) 0.84158(8) 0.0212(7) Uani 1 1 d . . .
C121 C 0.4800(3) 0.7173(2) 0.86687(8) 0.0264(8) Uani 1 1 d . . .
H12A H 0.4501 0.7262 0.8870 0.040 Uiso 1 1 calc R . .
H12B H 0.5176 0.7734 0.8606 0.040 Uiso 1 1 calc R . .
H12C H 0.5267 0.6826 0.8691 0.040 Uiso 1 1 calc R . .
C122 C 0.3204(3) 0.7229(2) 0.83668(9) 0.0284(8) Uani 1 1 d . . .
H12D H 0.2884 0.7322 0.8564 0.043 Uiso 1 1 calc R . .
H12E H 0.2675 0.6915 0.8202 0.043 Uiso 1 1 calc R . .
H12F H 0.3581 0.7789 0.8303 0.043 Uiso 1 1 calc R . .
C123 C 0.4442(3) 0.6595(2) 0.81018(8) 0.0277(8) Uani 1 1 d . . .
H12G H 0.4777 0.7168 0.8041 0.042 Uiso 1 1 calc R . .
H12H H 0.3916 0.6266 0.7939 0.042 Uiso 1 1 calc R . .
H12I H 0.4948 0.6286 0.8126 0.042 Uiso 1 1 calc R . .
C124 C 0.2992(3) 0.1836(2) 0.82501(8) 0.0281(8) Uani 1 1 d . . .
C125 C 0.3493(3) 0.1417(3) 0.84885(9) 0.0367(10) Uani 1 1 d . . .
H12J H 0.4145 0.1826 0.8575 0.055 Uiso 1 1 calc R . .
H12K H 0.3613 0.0893 0.8383 0.055 Uiso 1 1 calc R . .
H12L H 0.3041 0.1263 0.8659 0.055 Uiso 1 1 calc R . .
C126 C 0.3689(4) 0.2010(3) 0.79762(10) 0.0500(13) Uani 1 1 d . . .
H12M H 0.3361 0.2236 0.7813 0.075 Uiso 1 1 calc R . .
H12N H 0.3808 0.1469 0.7888 0.075 Uiso 1 1 calc R . .
H12O H 0.4341 0.2435 0.8052 0.075 Uiso 1 1 calc R . .
C127 C 0.1944(3) 0.1199(3) 0.81279(11) 0.0524(14) Uani 1 1 d . . .
H12P H 0.1513 0.1065 0.8305 0.079 Uiso 1 1 calc R . .
H12Q H 0.2039 0.0665 0.8023 0.079 Uiso 1 1 calc R . .
H12R H 0.1614 0.1464 0.7978 0.079 Uiso 1 1 calc R . .
N101 N 0.1781(2) 0.53918(17) 0.93906(6) 0.0184(6) Uani 1 1 d . . .
O101 O 0.26805(16) 0.64734(14) 0.89527(5) 0.0190(5) Uani 1 1 d . . .
C131 C 0.0792(3) 0.6706(2) 0.91843(8) 0.0225(8) Uani 1 1 d . . .
H131 H 0.1018 0.6607 0.8980 0.027 Uiso 1 1 calc R . .
C132 C -0.0224(3) 0.6476(2) 0.92201(8) 0.0260(8) Uani 1 1 d . . .
H132 H -0.0693 0.6234 0.9043 0.031 Uiso 1 1 calc R . .
C133 C -0.0585(3) 0.6599(2) 0.95228(8) 0.0234(8) Uani 1 1 d . . .
C134 C -0.1623(3) 0.6253(2) 0.95867(9) 0.0300(9) Uani 1 1 d . . .
H134 H -0.2108 0.5942 0.9421 0.036 Uiso 1 1 calc R . .
C135 C -0.1934(3) 0.6362(3) 0.98829(9) 0.0330(9) Uani 1 1 d . . .
H135 H -0.2630 0.6118 0.9924 0.040 Uiso 1 1 calc R . .
C136 C -0.1224(3) 0.6836(2) 1.01296(9) 0.0310(9) Uani 1 1 d . . .
H136 H -0.1450 0.6920 1.0335 0.037 Uiso 1 1 calc R . .
C137 C -0.0213(3) 0.7178(2) 1.00790(8) 0.0248(8) Uani 1 1 d . . .
H137 H 0.0253 0.7493 1.0249 0.030 Uiso 1 1 calc R . .
C138 C 0.0144(2) 0.7065(2) 0.97727(8) 0.0195(7) Uani 1 1 d . . .
C139 C 0.1211(2) 0.7316(2) 0.97113(7) 0.0184(7) Uani 1 1 d . . .
C140 C 0.1997(2) 0.7783(2) 0.99664(7) 0.0188(7) Uani 1 1 d . . .
C141 C 0.2779(2) 0.7436(2) 1.00420(7) 0.0185(7) Uani 1 1 d . . .
C142 C 0.3459(2) 0.7794(2) 1.03179(7) 0.0198(7) Uani 1 1 d . . .
C143 C 0.3362(3) 0.8533(2) 1.04866(8) 0.0224(7) Uani 1 1 d . . .
H143 H 0.3786 0.8765 1.0674 0.027 Uiso 1 1 calc R . .
C144 C 0.2654(2) 0.8966(2) 1.03936(8) 0.0208(7) Uani 1 1 d . . .
C145 C 0.2665(3) 0.9781(2) 1.05557(8) 0.0251(8) Uani 1 1 d . . .
H145 H 0.3116 1.0013 1.0737 0.030 Uiso 1 1 calc R . .
C146 C 0.2040(3) 1.0246(2) 1.04577(8) 0.0254(8) Uani 1 1 d . . .
C147 C 0.1369(3) 0.9870(2) 1.01880(8) 0.0247(8) Uani 1 1 d . . .
H147 H 0.0938 1.0179 1.0114 0.030 Uiso 1 1 calc R . .
C148 C 0.1321(3) 0.9078(2) 1.00302(8) 0.0242(8) Uani 1 1 d . . .
H148 H 0.0852 0.8846 0.9853 0.029 Uiso 1 1 calc R . .
C149 C 0.1967(2) 0.8600(2) 1.01293(7) 0.0197(7) Uani 1 1 d . . .
C150 C 0.4283(3) 0.7377(2) 1.04140(8) 0.0226(8) Uani 1 1 d . . .
C151 C 0.3788(3) 0.6412(2) 1.04492(9) 0.0287(8) Uani 1 1 d . . .
H15A H 0.3451 0.6104 1.0247 0.043 Uiso 1 1 calc R . .
H15B H 0.3283 0.6360 1.0609 0.043 Uiso 1 1 calc R . .
H15C H 0.4316 0.6158 1.0514 0.043 Uiso 1 1 calc R . .
C152 C 0.5086(3) 0.7477(3) 1.01660(8) 0.0295(9) Uani 1 1 d . . .
H15D H 0.5605 0.7209 1.0227 0.044 Uiso 1 1 calc R . .
H15E H 0.5410 0.8093 1.0153 0.044 Uiso 1 1 calc R . .
H15F H 0.4754 0.7192 0.9961 0.044 Uiso 1 1 calc R . .
C153 C 0.4841(3) 0.7813(3) 1.07347(8) 0.0317(9) Uani 1 1 d . . .
H15G H 0.4340 0.7795 1.0894 0.048 Uiso 1 1 calc R . .
H15H H 0.5219 0.8416 1.0717 0.048 Uiso 1 1 calc R . .
H15I H 0.5317 0.7504 1.0796 0.048 Uiso 1 1 calc R . .
C154 C 0.2078(3) 1.1149(2) 1.06177(9) 0.0332(9) Uani 1 1 d . . .
C155 C 0.2452(5) 1.1799(3) 1.03821(13) 0.0670(16) Uani 1 1 d . . .
H15J H 0.2474 1.2379 1.0478 0.101 Uiso 1 1 calc R . .
H15K H 0.1984 1.1635 1.0193 0.101 Uiso 1 1 calc R . .
H15L H 0.3137 1.1798 1.0324 0.101 Uiso 1 1 calc R . .
C156 C 0.2792(4) 1.1419(3) 1.09152(11) 0.0597(16) Uani 1 1 d . . .
H15M H 0.2558 1.1001 1.1065 0.090 Uiso 1 1 calc R . .
H15N H 0.2791 1.1994 1.1010 0.090 Uiso 1 1 calc R . .
H15O H 0.3486 1.1436 1.0861 0.090 Uiso 1 1 calc R . .
C157 C 0.1003(3) 1.1155(3) 1.07070(12) 0.0529(13) Uani 1 1 d . . .
H15P H 0.0767 1.0752 1.0862 0.079 Uiso 1 1 calc R . .
H15Q H 0.0534 1.0977 1.0519 0.079 Uiso 1 1 calc R . .
H15R H 0.1024 1.1740 1.0797 0.079 Uiso 1 1 calc R . .
N131 N 0.1518(2) 0.70763(17) 0.94291(6) 0.0206(6) Uani 1 1 d . . .
O131 O 0.28780(16) 0.67443(14) 0.98597(5) 0.0193(5) Uani 1 1 d . . .
C161 C 0.4446(2) 0.5497(2) 0.93639(9) 0.0255(8) Uani 1 1 d . . .
H161 H 0.4292 0.5204 0.9143 0.031 Uiso 1 1 calc R . .
C162 C 0.5599(3) 0.5864(2) 0.94255(9) 0.0316(9) Uani 1 1 d . . .
H16A H 0.5873 0.6273 0.9275 0.047 Uiso 1 1 calc R . .
H16B H 0.5908 0.5391 0.9400 0.047 Uiso 1 1 calc R . .
H16C H 0.5758 0.6162 0.9640 0.047 Uiso 1 1 calc R . .
C163 C 0.3970(3) 0.4851(3) 0.95856(13) 0.0535(13) Uani 1 1 d . . .
H16D H 0.4135 0.5126 0.9803 0.080 Uiso 1 1 calc R . .
H16E H 0.4240 0.4355 0.9554 0.080 Uiso 1 1 calc R . .
H16F H 0.3228 0.4652 0.9543 0.080 Uiso 1 1 calc R . .
O161 O 0.40213(17) 0.62001(15) 0.93970(5) 0.0224(5) Uani 1 1 d . . .
C171 C 0.3691(4) 0.8719(3) 0.94168(11) 0.0536(13) Uani 1 1 d . . .
H171 H 0.2981 0.8709 0.9466 0.064 Uiso 1 1 calc R . .
C172 C 0.3848(6) 0.9027(3) 0.91190(12) 0.092(2) Uani 1 1 d . . .
H17A H 0.4536 0.9047 0.9059 0.138 Uiso 1 1 calc R . .
H17B H 0.3771 0.9609 0.9132 0.138 Uiso 1 1 calc R . .
H17C H 0.3344 0.8638 0.8961 0.138 Uiso 1 1 calc R . .
C173 C 0.4385(4) 0.9293(3) 0.96856(10) 0.0534(13) Uani 1 1 d . . .
H17D H 0.4161 0.9082 0.9885 0.080 Uiso 1 1 calc R . .
H17E H 0.4355 0.9887 0.9687 0.080 Uiso 1 1 calc R . .
H17F H 0.5087 0.9281 0.9659 0.080 Uiso 1 1 calc R . .
O171 O 0.37247(17) 0.78477(14) 0.94152(5) 0.0240(5) Uani 1 1 d . . .
C201 C 0.8695(2) 1.1527(2) 0.70069(7) 0.0205(7) Uani 1 1 d . . .
H201 H 0.8470 1.1214 0.6805 0.025 Uiso 1 1 calc R . .
C202 C 0.9605(2) 1.2159(2) 0.70395(8) 0.0218(7) Uani 1 1 d . . .
H202 H 0.9970 1.2320 0.6860 0.026 Uiso 1 1 calc R . .
C203 C 1.0005(2) 1.2576(2) 0.73427(8) 0.0207(7) Uani 1 1 d . . .
C204 C 1.0993(3) 1.3200(2) 0.73959(8) 0.0263(8) Uani 1 1 d . . .
H204 H 1.1379 1.3391 0.7223 0.032 Uiso 1 1 calc R . .
C205 C 1.1381(3) 1.3520(2) 0.76991(9) 0.0310(9) Uani 1 1 d . . .
H205 H 1.2038 1.3931 0.7735 0.037 Uiso 1 1 calc R . .
C206 C 1.0808(3) 1.3243(2) 0.79579(8) 0.0270(8) Uani 1 1 d . . .
H206 H 1.1100 1.3442 0.8166 0.032 Uiso 1 1 calc R . .
C207 C 0.9841(2) 1.2691(2) 0.79104(8) 0.0218(7) Uani 1 1 d . . .
H207 H 0.9456 1.2528 0.8086 0.026 Uiso 1 1 calc R . .
C208 C 0.9401(2) 1.2357(2) 0.76005(7) 0.0178(7) Uani 1 1 d . . .
C209 C 0.8386(2) 1.1767(2) 0.75387(7) 0.0183(7) Uani 1 1 d . . .
C210 C 0.7662(2) 1.1651(2) 0.77902(7) 0.0184(7) Uani 1 1 d . . .
C211 C 0.7152(2) 1.0813(2) 0.78532(8) 0.0195(7) Uani 1 1 d . . .
C212 C 0.6508(2) 1.0670(2) 0.81139(8) 0.0207(7) Uani 1 1 d . . .
C213 C 0.6352(2) 1.1392(2) 0.82784(8) 0.0218(7) Uani 1 1 d . . .
H213 H 0.5939 1.1312 0.8453 0.026 Uiso 1 1 calc R . .
C214 C 0.6769(2) 1.2245(2) 0.82031(8) 0.0196(7) Uani 1 1 d . . .
C215 C 0.6512(2) 1.2952(2) 0.83692(8) 0.0207(7) Uani 1 1 d . . .
H215 H 0.6066 1.2844 0.8535 0.025 Uiso 1 1 calc R . .
C216 C 0.6888(2) 1.3786(2) 0.82976(7) 0.0200(7) Uani 1 1 d . . .
C217 C 0.7551(2) 1.3919(2) 0.80482(8) 0.0216(7) Uani 1 1 d . . .
H217 H 0.7821 1.4489 0.7993 0.026 Uiso 1 1 calc R . .
C218 C 0.7815(2) 1.3251(2) 0.78827(8) 0.0208(7) Uani 1 1 d . . .
H218 H 0.8254 1.3369 0.7715 0.025 Uiso 1 1 calc R . .
C219 C 0.7445(2) 1.2389(2) 0.79575(7) 0.0185(7) Uani 1 1 d . . .
C220 C 0.5983(3) 0.9751(2) 0.81927(8) 0.0260(8) Uani 1 1 d . . .
C221 C 0.5142(3) 0.9285(3) 0.79341(9) 0.0365(9) Uani 1 1 d . . .
H22D H 0.5448 0.9249 0.7731 0.055 Uiso 1 1 calc R . .
H22E H 0.4646 0.9610 0.7923 0.055 Uiso 1 1 calc R . .
H22F H 0.4798 0.8700 0.7983 0.055 Uiso 1 1 calc R . .
C222 C 0.6759(3) 0.9238(3) 0.82196(9) 0.0346(9) Uani 1 1 d . . .
H22G H 0.7044 0.9161 0.8015 0.052 Uiso 1 1 calc R . .
H22H H 0.6416 0.8670 0.8284 0.052 Uiso 1 1 calc R . .
H22I H 0.7310 0.9557 0.8377 0.052 Uiso 1 1 calc R . .
C223 C 0.5479(3) 0.9768(3) 0.85065(9) 0.0346(9) Uani 1 1 d . . .
H22J H 0.5160 0.9174 0.8551 0.052 Uiso 1 1 calc R . .
H22K H 0.4957 1.0067 0.8494 0.052 Uiso 1 1 calc R . .
H22L H 0.5996 1.0074 0.8675 0.052 Uiso 1 1 calc R . .
C224 C 0.6621(3) 1.4556(2) 0.84772(8) 0.0234(8) Uani 1 1 d . . .
C225 C 0.6216(3) 1.5045(2) 0.82408(9) 0.0317(9) Uani 1 1 d . . .
H22M H 0.6733 1.5243 0.8091 0.048 Uiso 1 1 calc R . .
H22N H 0.6065 1.5545 0.8354 0.048 Uiso 1 1 calc R . .
H22O H 0.5593 1.4657 0.8127 0.048 Uiso 1 1 calc R . .
C226 C 0.7599(3) 1.5171(2) 0.86543(9) 0.0340(9) Uani 1 1 d . . .
H22P H 0.7871 1.4859 0.8801 0.051 Uiso 1 1 calc R . .
H22Q H 0.7440 1.5662 0.8771 0.051 Uiso 1 1 calc R . .
H22R H 0.8108 1.5382 0.8503 0.051 Uiso 1 1 calc R . .
C227 C 0.5811(3) 1.4272(3) 0.87121(8) 0.0325(9) Uani 1 1 d . . .
H22S H 0.5203 1.3850 0.8603 0.049 Uiso 1 1 calc R . .
H22T H 0.5629 1.4776 0.8809 0.049 Uiso 1 1 calc R . .
H22U H 0.6080 1.4006 0.8876 0.049 Uiso 1 1 calc R . .
N201 N 0.80809(19) 1.13172(17) 0.72537(6) 0.0163(6) Uani 1 1 d . . .
O201 O 0.72700(17) 1.01347(14) 0.76663(5) 0.0203(5) Uani 1 1 d . . .
C231 C 0.9224(3) 1.0085(2) 0.74072(8) 0.0262(8) Uani 1 1 d . . .
H231 H 0.9041 1.0235 0.7613 0.031 Uiso 1 1 calc R . .
C232 C 1.0231(3) 1.0286(2) 0.73515(9) 0.0290(9) Uani 1 1 d . . .
H232 H 1.0732 1.0573 0.7516 0.035 Uiso 1 1 calc R . .
C233 C 1.0536(3) 1.0070(2) 0.70488(8) 0.0261(8) Uani 1 1 d . . .
C234 C 1.1562(3) 1.0333(2) 0.69652(10) 0.0320(9) Uani 1 1 d . . .
H234 H 1.2080 1.0685 0.7115 0.038 Uiso 1 1 calc R . .
C235 C 1.1814(3) 1.0088(3) 0.66721(10) 0.0347(9) Uani 1 1 d . . .
H235 H 1.2507 1.0260 0.6621 0.042 Uiso 1 1 calc R . .
C236 C 1.1052(3) 0.9579(3) 0.64444(9) 0.0332(9) Uani 1 1 d . . .
H236 H 1.1236 0.9405 0.6241 0.040 Uiso 1 1 calc R . .
C237 C 1.0047(3) 0.9334(2) 0.65142(8) 0.0255(8) Uani 1 1 d . . .
H237 H 0.9540 0.9004 0.6357 0.031 Uiso 1 1 calc R . .
C238 C 0.9756(3) 0.9568(2) 0.68193(8) 0.0223(7) Uani 1 1 d . . .
C239 C 0.8705(2) 0.9371(2) 0.69004(8) 0.0196(7) Uani 1 1 d . . .
C240 C 0.7868(2) 0.8881(2) 0.66622(7) 0.0190(7) Uani 1 1 d . . .
C241 C 0.7110(2) 0.9253(2) 0.65859(7) 0.0187(7) Uani 1 1 d . . .
C242 C 0.6388(2) 0.8875(2) 0.63194(7) 0.0197(7) Uani 1 1 d . . .
C243 C 0.6426(3) 0.8095(2) 0.61675(8) 0.0232(8) Uani 1 1 d . . .
H243 H 0.5974 0.7847 0.5987 0.028 Uiso 1 1 calc R . .
C244 C 0.7098(2) 0.7642(2) 0.62639(7) 0.0198(7) Uani 1 1 d . . .
C245 C 0.7029(3) 0.6790(2) 0.61241(8) 0.0220(7) Uani 1 1 d . . .
H245 H 0.6553 0.6540 0.5950 0.026 Uiso 1 1 calc R . .
C246 C 0.7620(3) 0.6315(2) 0.62304(8) 0.0228(7) Uani 1 1 d . . .
C247 C 0.8325(3) 0.6706(2) 0.64909(8) 0.0240(8) Uani 1 1 d . . .
H247 H 0.8730 0.6386 0.6573 0.029 Uiso 1 1 calc R . .
C248 C 0.8438(3) 0.7536(2) 0.66281(8) 0.0236(8) Uani 1 1 d . . .
H248 H 0.8929 0.7779 0.6799 0.028 Uiso 1 1 calc R . .
C249 C 0.7835(2) 0.8038(2) 0.65186(7) 0.0187(7) Uani 1 1 d . . .
C250 C 0.5586(3) 0.9313(2) 0.62219(8) 0.0237(8) Uani 1 1 d . . .
C251 C 0.6118(3) 1.0265(2) 0.61692(9) 0.0302(9) Uani 1 1 d . . .
H25D H 0.5606 1.0529 0.6100 0.045 Uiso 1 1 calc R . .
H25E H 0.6613 1.0277 0.6008 0.045 Uiso 1 1 calc R . .
H25F H 0.6473 1.0590 0.6366 0.045 Uiso 1 1 calc R . .
C252 C 0.4816(3) 0.9276(3) 0.64766(9) 0.0304(9) Uani 1 1 d . . .
H25G H 0.4306 0.9550 0.6413 0.046 Uiso 1 1 calc R . .
H25H H 0.5174 0.9583 0.6676 0.046 Uiso 1 1 calc R . .
H25I H 0.4476 0.8670 0.6503 0.046 Uiso 1 1 calc R . .
C253 C 0.4997(3) 0.8858(3) 0.59095(9) 0.0352(10) Uani 1 1 d . . .
H25J H 0.4633 0.8255 0.5933 0.053 Uiso 1 1 calc R . .
H25K H 0.5477 0.8872 0.5744 0.053 Uiso 1 1 calc R . .
H25L H 0.4505 0.9156 0.5852 0.053 Uiso 1 1 calc R . .
C254 C 0.7486(3) 0.5371(2) 0.60903(8) 0.0256(8) Uani 1 1 d . . .
C255 C 0.6727(3) 0.4770(3) 0.62800(12) 0.0530(13) Uani 1 1 d . . .
H25M H 0.6070 0.4890 0.6266 0.080 Uiso 1 1 calc R . .
H25N H 0.6988 0.4866 0.6500 0.080 Uiso 1 1 calc R . .
H25O H 0.6637 0.4167 0.6195 0.080 Uiso 1 1 calc R . .
C256 C 0.7086(4) 0.5214(3) 0.57456(10) 0.0557(14) Uani 1 1 d . . .
H25P H 0.7045 0.4622 0.5658 0.084 Uiso 1 1 calc R . .
H25Q H 0.7550 0.5626 0.5626 0.084 Uiso 1 1 calc R . .
H25R H 0.6406 0.5293 0.5731 0.084 Uiso 1 1 calc R . .
C257 C 0.8503(3) 0.5161(2) 0.61049(10) 0.0369(10) Uani 1 1 d . . .
H25S H 0.8732 0.5183 0.6325 0.055 Uiso 1 1 calc R . .
H25T H 0.9014 0.5586 0.6003 0.055 Uiso 1 1 calc R . .
H25U H 0.8411 0.4580 0.5996 0.055 Uiso 1 1 calc R . .
N231 N 0.8455(2) 0.96732(18) 0.71798(6) 0.0212(6) Uani 1 1 d . . .
O231 O 0.70572(17) 0.99759(14) 0.67618(5) 0.0209(5) Uani 1 1 d . . .
C261 C 0.5438(3) 1.1139(2) 0.72908(9) 0.0299(9) Uani 1 1 d . . .
H261 H 0.5578 1.1396 0.7516 0.036 Uiso 1 1 calc R . .
C262 C 0.5909(3) 1.1839(3) 0.70855(12) 0.0499(12) Uani 1 1 d . . .
H26D H 0.6643 1.2073 0.7141 0.075 Uiso 1 1 calc R . .
H26E H 0.5591 1.2305 0.7120 0.075 Uiso 1 1 calc R . .
H26F H 0.5796 1.1592 0.6864 0.075 Uiso 1 1 calc R . .
C263 C 0.4293(3) 1.0767(3) 0.72240(10) 0.0363(10) Uani 1 1 d . . .
H26G H 0.4146 1.0499 0.7005 0.055 Uiso 1 1 calc R . .
H26H H 0.3975 1.1232 0.7259 0.055 Uiso 1 1 calc R . .
H26I H 0.4020 1.0331 0.7365 0.055 Uiso 1 1 calc R . .
O261 O 0.58921(17) 1.04600(15) 0.72420(5) 0.0239(5) Uani 1 1 d . . .
C271 C 0.5949(3) 0.7909(2) 0.71203(10) 0.0388(10) Uani 1 1 d . . .
H271 H 0.6063 0.7754 0.6895 0.047 Uiso 1 1 calc R . .
C272 C 0.4832(4) 0.7539(3) 0.71722(11) 0.0572(14) Uani 1 1 d . . .
H27D H 0.4721 0.7655 0.7395 0.086 Uiso 1 1 calc R . .
H27E H 0.4618 0.6913 0.7108 0.086 Uiso 1 1 calc R . .
H27F H 0.4432 0.7809 0.7046 0.086 Uiso 1 1 calc R . .
C273 C 0.6637(4) 0.7576(3) 0.73295(15) 0.0723(17) Uani 1 1 d . . .
H27G H 0.7347 0.7806 0.7277 0.108 Uiso 1 1 calc R . .
H27H H 0.6430 0.6943 0.7295 0.108 Uiso 1 1 calc R . .
H27I H 0.6573 0.7768 0.7551 0.108 Uiso 1 1 calc R . .
O271 O 0.62310(17) 0.88259(15) 0.71877(6) 0.0254(5) Uani 1 1 d . . .
C301 C 0.0991(4) 0.7395(3) 0.60627(12) 0.0541(12) Uani 1 1 d DU . .
H30A H 0.0714 0.6758 0.6014 0.065 Uiso 1 1 calc R . .
H30B H 0.0680 0.7578 0.6253 0.065 Uiso 1 1 calc R . .
C302 C 0.2132(4) 0.7649(4) 0.61209(13) 0.0621(14) Uani 1 1 d DU . .
H30C H 0.2435 0.7459 0.5933 0.093 Uiso 1 1 calc R . .
H30D H 0.2303 0.7374 0.6299 0.093 Uiso 1 1 calc R . .
H30E H 0.2401 0.8279 0.6170 0.093 Uiso 1 1 calc R . .
C303 C -0.0317(3) 0.7584(3) 0.57316(12) 0.0553(13) Uani 1 1 d DU . .
H30F H -0.0658 0.7754 0.5918 0.066 Uiso 1 1 calc R . .
H30G H -0.0604 0.6951 0.5673 0.066 Uiso 1 1 calc R . .
C304 C -0.0507(4) 0.8042(4) 0.54657(16) 0.0816(19) Uani 1 1 d DU . .
H30H H -0.0193 0.8667 0.5520 0.122 Uiso 1 1 calc R . .
H30I H -0.1243 0.7920 0.5423 0.122 Uiso 1 1 calc R . .
H30J H -0.0209 0.7842 0.5278 0.122 Uiso 1 1 calc R . .
O301 O 0.0752(2) 0.7799(2) 0.58061(8) 0.0473(8) Uani 1 1 d DU . .
C311 C 1.0169(4) 0.5468(3) 0.78932(14) 0.0612(14) Uani 1 1 d U . .
H31A H 1.0764 0.5745 0.7776 0.073 Uiso 1 1 calc R . .
H31B H 1.0069 0.4836 0.7868 0.073 Uiso 1 1 calc R . .
C312 C 1.0361(4) 0.5820(4) 0.82349(14) 0.0762(17) Uani 1 1 d U . .
H31C H 1.0443 0.6442 0.8259 0.114 Uiso 1 1 calc R . .
H31D H 1.0983 0.5720 0.8318 0.114 Uiso 1 1 calc R . .
H31E H 0.9782 0.5526 0.8351 0.114 Uiso 1 1 calc R . .
C313 C 0.9014(5) 0.5328(3) 0.74504(12) 0.0696(15) Uani 1 1 d U . .
H31F H 0.8881 0.4693 0.7419 0.084 Uiso 1 1 calc R . .
H31G H 0.9587 0.5593 0.7323 0.084 Uiso 1 1 calc R . .
C314 C 0.8078(5) 0.5553(5) 0.73478(14) 0.098(2) Uani 1 1 d U . .
H31H H 0.7508 0.5275 0.7470 0.148 Uiso 1 1 calc R . .
H31I H 0.7905 0.5349 0.7124 0.148 Uiso 1 1 calc R . .
H31J H 0.8211 0.6182 0.7383 0.148 Uiso 1 1 calc R . .
O311 O 0.9269(2) 0.5641(2) 0.77702(7) 0.0475(8) Uani 1 1 d U . .
C321 C 0.1162(5) 0.1081(4) 0.93318(13) 0.0763(17) Uani 1 1 d U . .
H32A H 0.0677 0.0900 0.9495 0.092 Uiso 1 1 calc R . .
H32B H 0.1511 0.1708 0.9382 0.092 Uiso 1 1 calc R . .
C322 C 0.1925(5) 0.0597(5) 0.93309(14) 0.0869(19) Uani 1 1 d U . .
H32C H 0.1576 -0.0025 0.9283 0.130 Uiso 1 1 calc R . .
H32D H 0.2293 0.0713 0.9538 0.130 Uiso 1 1 calc R . .
H32E H 0.2409 0.0783 0.9171 0.130 Uiso 1 1 calc R . .
C323 C -0.0179(4) 0.1303(4) 0.90232(17) 0.0817(18) Uani 1 1 d U . .
H32F H 0.0099 0.1939 0.9075 0.098 Uiso 1 1 calc R . .
H32G H -0.0677 0.1080 0.9179 0.098 Uiso 1 1 calc R . .
C324 C -0.0687(5) 0.1086(4) 0.8702(2) 0.101(2) Uani 1 1 d U . .
H32H H -0.0197 0.1334 0.8550 0.151 Uiso 1 1 calc R . .
H32I H -0.1263 0.1326 0.8694 0.151 Uiso 1 1 calc R . .
H32J H -0.0936 0.0456 0.8649 0.151 Uiso 1 1 calc R . .
O321 O 0.0622(3) 0.0917(2) 0.90320(9) 0.0625(9) Uani 1 1 d U . .
C331 C 0.1134(5) 0.1859(4) 0.17759(18) 0.089(2) Uani 1 1 d U . .
H33A H 0.1388 0.1424 0.1651 0.107 Uiso 1 1 calc R . .
H33B H 0.1000 0.1675 0.1987 0.107 Uiso 1 1 calc R . .
C332 C 0.1918(5) 0.2705(4) 0.18065(18) 0.091(2) Uani 1 1 d U . .
H33C H 0.2061 0.2884 0.1597 0.137 Uiso 1 1 calc R . .
H33D H 0.2544 0.2663 0.1910 0.137 Uiso 1 1 calc R . .
H33E H 0.1672 0.3134 0.1933 0.137 Uiso 1 1 calc R . .
C333 C -0.0548(5) 0.1117(4) 0.15785(18) 0.090(2) Uani 1 1 d U . .
H33F H -0.0695 0.0884 0.1782 0.108 Uiso 1 1 calc R . .
H33G H -0.0316 0.0695 0.1439 0.108 Uiso 1 1 calc R . .
C334 C -0.1474(5) 0.1208(5) 0.14377(19) 0.112(3) Uani 1 1 d U . .
H33H H -0.1702 0.1632 0.1573 0.168 Uiso 1 1 calc R . .
H33I H -0.2006 0.0648 0.1414 0.168 Uiso 1 1 calc R . .
H33J H -0.1344 0.1406 0.1231 0.168 Uiso 1 1 calc R . .
O331 O 0.0228(3) 0.1892(2) 0.16293(10) 0.0737(11) Uani 1 1 d U . .
C341 C -0.016(3) 0.526(2) 0.4712(6) 0.122(10) Uani 0.226(12) 1 d PDU A 1
H34A H 0.0482 0.5395 0.4603 0.146 Uiso 0.226(12) 1 calc PR A 1
H34B H -0.0366 0.5799 0.4745 0.146 Uiso 0.226(12) 1 calc PR A 1
C342 C -0.098(7) 0.458(5) 0.4506(14) 0.109(19) Uani 0.226(12) 1 d PDU A 1
H34C H -0.1077 0.4794 0.4306 0.163 Uiso 0.226(12) 1 calc PR A 1
H34D H -0.1618 0.4449 0.4612 0.163 Uiso 0.226(12) 1 calc PR A 1
H34E H -0.0768 0.4055 0.4466 0.163 Uiso 0.226(12) 1 calc PR A 1
C343 C 0.085(3) 0.559(2) 0.5185(8) 0.107(9) Uani 0.226(12) 1 d PDU A 1
H34F H 0.0699 0.6136 0.5250 0.129 Uiso 0.226(12) 1 calc PR A 1
H34G H 0.1456 0.5713 0.5058 0.129 Uiso 0.226(12) 1 calc PR A 1
C344 C 0.106(6) 0.520(4) 0.5467(12) 0.102(17) Uani 0.226(12) 1 d PDU A 1
H34H H 0.1645 0.5600 0.5594 0.154 Uiso 0.226(12) 1 calc PR A 1
H34I H 0.1216 0.4655 0.5402 0.154 Uiso 0.226(12) 1 calc PR A 1
H34J H 0.0460 0.5076 0.5593 0.154 Uiso 0.226(12) 1 calc PR A 1
O341 O 0.0000 0.5000 0.5000 0.085(6) Uani 0.45(2) 2 d SPDU A 1
C441 C -0.086(2) 0.505(3) 0.4836(7) 0.110(8) Uani 0.274(12) 1 d PDU A 2
H44A H -0.0822 0.5671 0.4840 0.132 Uiso 0.274(12) 1 calc PR A 2
H44B H -0.1470 0.4765 0.4943 0.132 Uiso 0.274(12) 1 calc PR A 2
C442 C -0.096(5) 0.465(4) 0.4500(8) 0.096(15) Uani 0.274(12) 1 d PDU A 2
H44C H -0.1558 0.4724 0.4392 0.145 Uiso 0.274(12) 1 calc PR A 2
H44D H -0.1034 0.4027 0.4495 0.145 Uiso 0.274(12) 1 calc PR A 2
H44E H -0.0345 0.4923 0.4394 0.145 Uiso 0.274(12) 1 calc PR A 2
C443 C 0.035(2) 0.557(2) 0.5281(6) 0.110(8) Uani 0.274(12) 1 d PDU A 2
H44F H 0.0021 0.5293 0.5462 0.132 Uiso 0.274(12) 1 calc PR A 2
H44G H 0.0166 0.6108 0.5269 0.132 Uiso 0.274(12) 1 calc PR A 2
C444 C 0.147(2) 0.576(3) 0.5323(10) 0.162(15) Uani 0.274(12) 1 d PDU A 2
H44H H 0.1724 0.6145 0.5519 0.243 Uiso 0.274(12) 1 calc PR A 2
H44I H 0.1792 0.6045 0.5145 0.243 Uiso 0.274(12) 1 calc PR A 2
H44J H 0.1647 0.5221 0.5331 0.243 Uiso 0.274(12) 1 calc PR A 2
O441 O 0.0000 0.5000 0.5000 0.103(6) Uani 0.55(2) 2 d SPDU A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 O71 1.785(2) . ?
Ti1 O61 1.800(2) . ?
Ti1 O1 1.958(2) . ?
Ti1 O31 1.959(2) . ?
Ti1 N1 2.332(3) . ?
Ti1 N31 2.345(3) . ?
Ti2 O171 1.788(2) . ?
Ti2 O161 1.788(2) . ?
Ti2 O131 1.957(2) . ?
Ti2 O101 1.966(2) . ?
Ti2 N131 2.331(3) . ?
Ti2 N101 2.342(3) . ?
Ti3 O271 1.779(2) . ?
Ti3 O261 1.796(2) . ?
Ti3 O201 1.951(2) . ?
Ti3 O231 1.972(2) . ?
Ti3 N201 2.329(3) . ?
Ti3 N231 2.329(3) . ?
C1 C2 1.363(5) . ?
C1 N1 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C8 1.426(4) . ?
C3 C4 1.427(5) . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.446(5) . ?
C9 N1 1.345(4) . ?
C9 C10 1.490(4) . ?
C10 C11 1.402(4) . ?
C10 C19 1.435(4) . ?
C11 O1 1.338(4) . ?
C11 C12 1.453(4) . ?
C12 C13 1.375(4) . ?
C12 C20 1.550(4) . ?
C13 C14 1.429(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.422(4) . ?
C14 C15 1.423(4) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.430(4) . ?
C16 C24 1.544(4) . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(4) . ?
C18 H18 0.9500 . ?
C20 C23 1.536(4) . ?
C20 C22 1.539(5) . ?
C20 C21 1.541(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.520(5) . ?
C24 C26 1.522(7) . ?
C24 C27 1.537(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.354(5) . ?
C31 N31 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.418(4) . ?
C32 H32 0.9500 . ?
C33 C38 1.417(5) . ?
C33 C34 1.420(5) . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.364(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.431(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.442(5) . ?
C39 N31 1.340(4) . ?
C39 C40 1.478(4) . ?
C40 C41 1.387(5) . ?
C40 C49 1.441(4) . ?
C41 O31 1.345(4) . ?
C41 C42 1.452(5) . ?
C42 C43 1.382(4) . ?
C42 C50 1.533(5) . ?
C43 C44 1.412(5) . ?
C43 H43 0.9500 . ?
C44 C49 1.418(5) . ?
C44 C45 1.435(4) . ?
C45 C46 1.371(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(5) . ?
C46 C54 1.547(4) . ?
C47 C48 1.376(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(5) . ?
C48 H48 0.9500 . ?
C50 C52 1.536(5) . ?
C50 C53 1.545(5) . ?
C50 C51 1.547(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.512(5) . ?
C54 C56 1.528(6) . ?
C54 C57 1.533(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 O61 1.427(4) . ?
C61 C62 1.505(5) . ?
C61 C63 1.523(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 O71 1.419(4) . ?
C71 C72 1.519(5) . ?
C71 C73 1.524(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C101 C102 1.359(5) . ?
C101 N101 1.376(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.412(4) . ?
C102 H102 0.9500 . ?
C103 C108 1.416(5) . ?
C103 C104 1.422(5) . ?
C104 C105 1.366(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.414(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.370(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.425(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.443(5) . ?
C109 N101 1.342(4) . ?
C109 C110 1.485(4) . ?
C110 C111 1.394(5) . ?
C110 C119 1.436(4) . ?
C111 O101 1.345(3) . ?
C111 C112 1.448(4) . ?
C112 C113 1.379(4) . ?
C112 C120 1.538(5) . ?
C113 C114 1.410(5) . ?
C113 H113 0.9500 . ?
C114 C119 1.425(4) . ?
C114 C115 1.429(4) . ?
C115 C116 1.374(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.418(5) . ?
C116 C124 1.540(4) . ?
C117 C118 1.377(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.417(5) . ?
C118 H118 0.9500 . ?
C120 C121 1.538(5) . ?
C120 C123 1.541(5) . ?
C120 C122 1.542(5) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 C126 1.533(6) . ?
C124 C125 1.540(5) . ?
C124 C127 1.545(5) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C131 C132 1.352(5) . ?
C131 N131 1.382(4) . ?
C131 H131 0.9500 . ?
C132 C133 1.416(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.419(5) . ?
C133 C138 1.429(4) . ?
C134 C135 1.361(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.410(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.369(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.427(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.442(5) . ?
C139 N131 1.347(4) . ?
C139 C140 1.487(4) . ?
C140 C141 1.397(4) . ?
C140 C149 1.446(4) . ?
C141 O131 1.342(3) . ?
C141 C142 1.442(4) . ?
C142 C143 1.377(4) . ?
C142 C150 1.549(4) . ?
C143 C144 1.429(4) . ?
C143 H143 0.9500 . ?
C144 C149 1.411(4) . ?
C144 C145 1.426(4) . ?
C145 C146 1.383(5) . ?
C145 H145 0.9500 . ?
C146 C147 1.419(5) . ?
C146 C154 1.539(5) . ?
C147 C148 1.373(4) . ?
C147 H147 0.9500 . ?
C148 C149 1.424(4) . ?
C148 H148 0.9500 . ?
C150 C152 1.540(5) . ?
C150 C151 1.545(5) . ?
C150 C153 1.546(4) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 C156 1.528(5) . ?
C154 C155 1.531(7) . ?
C154 C157 1.538(6) . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C161 O161 1.425(4) . ?
C161 C163 1.512(6) . ?
C161 C162 1.524(5) . ?
C161 H161 1.0000 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C171 C172 1.421(7) . ?
C171 O171 1.431(5) . ?
C171 C173 1.513(6) . ?
C171 H171 1.0000 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C201 C202 1.359(5) . ?
C201 N201 1.381(4) . ?
C201 H201 0.9500 . ?
C202 C203 1.414(4) . ?
C202 H202 0.9500 . ?
C203 C208 1.414(5) . ?
C203 C204 1.432(5) . ?
C204 C205 1.376(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.415(5) . ?
C205 H205 0.9500 . ?
C206 C207 1.363(5) . ?
C206 H206 0.9500 . ?
C207 C208 1.424(4) . ?
C207 H207 0.9500 . ?
C208 C209 1.442(5) . ?
C209 N201 1.342(4) . ?
C209 C210 1.477(5) . ?
C210 C211 1.398(5) . ?
C210 C219 1.443(4) . ?
C211 O201 1.345(4) . ?
C211 C212 1.442(5) . ?
C212 C213 1.379(4) . ?
C212 C220 1.538(5) . ?
C213 C214 1.415(5) . ?
C213 H213 0.9500 . ?
C214 C219 1.417(5) . ?
C214 C215 1.425(4) . ?
C215 C216 1.375(5) . ?
C215 H215 0.9500 . ?
C216 C217 1.418(5) . ?
C216 C224 1.541(4) . ?
C217 C218 1.378(4) . ?
C217 H217 0.9500 . ?
C218 C219 1.422(5) . ?
C218 H218 0.9500 . ?
C220 C223 1.532(5) . ?
C220 C221 1.539(5) . ?
C220 C222 1.543(5) . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C223 H22L 0.9800 . ?
C224 C227 1.526(5) . ?
C224 C225 1.539(5) . ?
C224 C226 1.540(5) . ?
C225 H22M 0.9800 . ?
C225 H22N 0.9800 . ?
C225 H22O 0.9800 . ?
C226 H22P 0.9800 . ?
C226 H22Q 0.9800 . ?
C226 H22R 0.9800 . ?
C227 H22S 0.9800 . ?
C227 H22T 0.9800 . ?
C227 H22U 0.9800 . ?
C231 C232 1.360(5) . ?
C231 N231 1.378(4) . ?
C231 H231 0.9500 . ?
C232 C233 1.414(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.417(5) . ?
C233 C238 1.427(5) . ?
C234 C235 1.362(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.412(5) . ?
C235 H235 0.9500 . ?
C236 C237 1.371(5) . ?
C236 H236 0.9500 . ?
C237 C238 1.423(5) . ?
C237 H237 0.9500 . ?
C238 C239 1.445(5) . ?
C239 N231 1.338(4) . ?
C239 C240 1.490(4) . ?
C240 C241 1.395(4) . ?
C240 C249 1.430(4) . ?
C241 O231 1.349(4) . ?
C241 C242 1.446(4) . ?
C242 C243 1.377(4) . ?
C242 C250 1.549(4) . ?
C243 C244 1.418(4) . ?
C243 H243 0.9500 . ?
C244 C245 1.424(4) . ?
C244 C249 1.426(4) . ?
C245 C246 1.373(5) . ?
C245 H245 0.9500 . ?
C246 C247 1.418(4) . ?
C246 C254 1.544(4) . ?
C247 C248 1.376(4) . ?
C247 H247 0.9500 . ?
C248 C249 1.425(4) . ?
C248 H248 0.9500 . ?
C250 C252 1.535(5) . ?
C250 C253 1.539(4) . ?
C250 C251 1.551(5) . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C251 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C252 H25I 0.9800 . ?
C253 H25J 0.9800 . ?
C253 H25K 0.9800 . ?
C253 H25L 0.9800 . ?
C254 C255 1.527(6) . ?
C254 C256 1.529(5) . ?
C254 C257 1.533(5) . ?
C255 H25M 0.9800 . ?
C255 H25N 0.9800 . ?
C255 H25O 0.9800 . ?
C256 H25P 0.9800 . ?
C256 H25Q 0.9800 . ?
C256 H25R 0.9800 . ?
C257 H25S 0.9800 . ?
C257 H25T 0.9800 . ?
C257 H25U 0.9800 . ?
C261 O261 1.419(4) . ?
C261 C263 1.517(5) . ?
C261 C262 1.521(6) . ?
C261 H261 1.0000 . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C263 H26H 0.9800 . ?
C263 H26I 0.9800 . ?
C271 O271 1.422(4) . ?
C271 C272 1.508(6) . ?
C271 C273 1.531(7) . ?
C271 H271 1.0000 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C301 O301 1.419(6) . ?
C301 C302 1.504(6) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C303 O301 1.424(5) . ?
C303 C304 1.484(7) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C304 H30J 0.9800 . ?
C311 O311 1.443(5) . ?
C311 C312 1.500(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C313 O311 1.406(5) . ?
C313 C314 1.502(8) . ?
C313 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C321 O321 1.424(7) . ?
C321 C322 1.483(8) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C323 O321 1.419(6) . ?
C323 C324 1.485(9) . ?
C323 H32F 0.9900 . ?
C323 H32G 0.9900 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C324 H32J 0.9800 . ?
C331 O331 1.396(6) . ?
C331 C332 1.469(8) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 H33C 0.9800 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C333 O331 1.383(7) . ?
C333 C334 1.446(8) . ?
C333 H33F 0.9900 . ?
C333 H33G 0.9900 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C334 H33J 0.9800 . ?
C341 O341 1.382(17) . ?
C341 C342 1.50(2) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 H34C 0.9800 . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C343 O341 1.424(17) . ?
C343 C344 1.49(2) . ?
C343 H34F 0.9900 . ?
C343 H34G 0.9900 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C344 H34J 0.9800 . ?
C441 O441 1.381(16) . ?
C441 C442 1.50(2) . ?
C441 H44A 0.9900 . ?
C441 H44B 0.9900 . ?
C442 H44C 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C443 O441 1.411(15) . ?
C443 C444 1.49(2) . ?
C443 H44F 0.9900 . ?
C443 H44G 0.9900 . ?
C444 H44H 0.9800 . ?
C444 H44I 0.9800 . ?
C444 H44J 0.9800 . ?
 
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
O71 Ti1 O61 103.77(11) . . ?
O71 Ti1 O1 95.39(10) . . ?
O61 Ti1 O1 97.03(10) . . ?
O71 Ti1 O31 96.47(10) . . ?
O61 Ti1 O31 97.31(10) . . ?
O1 Ti1 O31 158.64(10) . . ?
O71 Ti1 N1 167.12(11) . . ?
O61 Ti1 N1 88.67(10) . . ?
O1 Ti1 N1 79.53(9) . . ?
O31 Ti1 N1 85.06(9) . . ?
O71 Ti1 N31 91.88(10) . . ?
O61 Ti1 N31 164.34(10) . . ?
O1 Ti1 N31 81.20(9) . . ?
O31 Ti1 N31 80.71(10) . . ?
N1 Ti1 N31 75.70(10) . . ?
O171 Ti2 O161 104.19(11) . . ?
O171 Ti2 O131 96.82(10) . . ?
O161 Ti2 O131 96.32(10) . . ?
O171 Ti2 O101 97.56(10) . . ?
O161 Ti2 O101 94.98(9) . . ?
O131 Ti2 O101 158.94(10) . . ?
O171 Ti2 N131 89.55(10) . . ?
O161 Ti2 N131 166.21(11) . . ?
O131 Ti2 N131 80.74(9) . . ?
O101 Ti2 N131 84.06(9) . . ?
O171 Ti2 N101 164.88(10) . . ?
O161 Ti2 N101 90.89(10) . . ?
O131 Ti2 N101 82.27(9) . . ?
O101 Ti2 N101 79.83(10) . . ?
N131 Ti2 N101 75.39(10) . . ?
O271 Ti3 O261 104.08(11) . . ?
O271 Ti3 O201 97.58(11) . . ?
O261 Ti3 O201 96.01(10) . . ?
O271 Ti3 O231 95.63(10) . . ?
O261 Ti3 O231 97.13(10) . . ?
O201 Ti3 O231 158.49(10) . . ?
O271 Ti3 N201 166.89(10) . . ?
O261 Ti3 N201 89.01(10) . . ?
O201 Ti3 N201 80.11(10) . . ?
O231 Ti3 N201 83.17(9) . . ?
O271 Ti3 N231 91.31(10) . . ?
O261 Ti3 N231 164.55(11) . . ?
O201 Ti3 N231 83.04(9) . . ?
O231 Ti3 N231 79.76(9) . . ?
N201 Ti3 N231 75.62(9) . . ?
C2 C1 N1 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C8 118.1(3) . . ?
C2 C3 C4 122.2(3) . . ?
C8 C3 C4 119.7(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 118.0(3) . . ?
C7 C8 C9 123.5(3) . . ?
C3 C8 C9 118.4(3) . . ?
N1 C9 C8 121.2(3) . . ?
N1 C9 C10 117.9(3) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C19 120.0(3) . . ?
C11 C10 C9 119.2(3) . . ?
C19 C10 C9 120.7(3) . . ?
O1 C11 C10 120.0(3) . . ?
O1 C11 C12 119.2(3) . . ?
C10 C11 C12 120.7(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C20 121.9(3) . . ?
C11 C12 C20 120.9(3) . . ?
C12 C13 C14 123.5(3) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C19 C14 C15 120.2(3) . . ?
C19 C14 C13 118.8(3) . . ?
C15 C14 C13 121.0(3) . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C24 123.5(3) . . ?
C17 C16 C24 119.4(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 116.7(3) . . ?
C14 C19 C10 118.7(3) . . ?
C18 C19 C10 124.4(3) . . ?
C23 C20 C22 106.9(3) . . ?
C23 C20 C21 107.7(3) . . ?
C22 C20 C21 110.3(3) . . ?
C23 C20 C12 111.8(3) . . ?
C22 C20 C12 110.7(3) . . ?
C21 C20 C12 109.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 108.9(4) . . ?
C25 C24 C27 108.4(4) . . ?
C26 C24 C27 109.7(4) . . ?
C25 C24 C16 111.9(3) . . ?
C26 C24 C16 107.6(3) . . ?
C27 C24 C16 110.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 N1 C1 118.6(3) . . ?
C9 N1 Ti1 121.3(2) . . ?
C1 N1 Ti1 115.5(2) . . ?
C11 O1 Ti1 123.6(2) . . ?
C32 C31 N31 123.9(3) . . ?
C32 C31 H31 118.0 . . ?
N31 C31 H31 118.0 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C38 C33 C32 117.1(3) . . ?
C38 C33 C34 119.7(3) . . ?
C32 C33 C34 123.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 118.1(3) . . ?
C33 C38 C39 118.8(3) . . ?
C37 C38 C39 123.0(3) . . ?
N31 C39 C38 121.4(3) . . ?
N31 C39 C40 119.2(3) . . ?
C38 C39 C40 119.5(3) . . ?
C41 C40 C49 121.0(3) . . ?
C41 C40 C39 119.6(3) . . ?
C49 C40 C39 119.4(3) . . ?
O31 C41 C40 119.6(3) . . ?
O31 C41 C42 120.0(3) . . ?
C40 C41 C42 120.4(3) . . ?
C43 C42 C41 116.7(3) . . ?
C43 C42 C50 122.2(3) . . ?
C41 C42 C50 121.1(3) . . ?
C42 C43 C44 123.9(3) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C43 C44 C49 119.0(3) . . ?
C43 C44 C45 121.9(3) . . ?
C49 C44 C45 119.0(3) . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 117.7(3) . . ?
C45 C46 C54 123.3(3) . . ?
C47 C46 C54 118.9(3) . . ?
C48 C47 C46 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 117.7(3) . . ?
C44 C49 C40 118.0(3) . . ?
C48 C49 C40 124.2(3) . . ?
C42 C50 C52 109.1(3) . . ?
C42 C50 C53 111.5(3) . . ?
C52 C50 C53 107.7(3) . . ?
C42 C50 C51 110.8(3) . . ?
C52 C50 C51 110.5(3) . . ?
C53 C50 C51 107.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 109.1(4) . . ?
C55 C54 C57 108.7(4) . . ?
C56 C54 C57 108.7(4) . . ?
C55 C54 C46 110.5(3) . . ?
C56 C54 C46 111.6(3) . . ?
C57 C54 C46 108.2(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C39 N31 C31 117.6(3) . . ?
C39 N31 Ti1 118.7(2) . . ?
C31 N31 Ti1 119.8(2) . . ?
C41 O31 Ti1 124.4(2) . . ?
O61 C61 C62 109.3(3) . . ?
O61 C61 C63 108.7(3) . . ?
C62 C61 C63 112.6(3) . . ?
O61 C61 H61 108.7 . . ?
C62 C61 H61 108.7 . . ?
C63 C61 H61 108.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 O61 Ti1 148.8(2) . . ?
O71 C71 C72 110.4(3) . . ?
O71 C71 C73 108.9(3) . . ?
C72 C71 C73 112.2(3) . . ?
O71 C71 H71 108.4 . . ?
C72 C71 H71 108.4 . . ?
C73 C71 H71 108.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 O71 Ti1 160.9(2) . . ?
C102 C101 N101 123.4(3) . . ?
C102 C101 H101 118.3 . . ?
N101 C101 H101 118.3 . . ?
C101 C102 C103 119.9(3) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C102 C103 C108 117.6(3) . . ?
C102 C103 C104 122.8(3) . . ?
C108 C103 C104 119.5(3) . . ?
C105 C104 C103 120.5(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 119.9(3) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C107 C106 C105 120.9(3) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C106 C107 C108 120.4(3) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C103 C108 C107 118.5(3) . . ?
C103 C108 C109 118.5(3) . . ?
C107 C108 C109 123.0(3) . . ?
N101 C109 C108 120.9(3) . . ?
N101 C109 C110 118.7(3) . . ?
C108 C109 C110 120.4(3) . . ?
C111 C110 C119 120.8(3) . . ?
C111 C110 C109 119.5(3) . . ?
C119 C110 C109 119.7(3) . . ?
O101 C111 C110 119.9(3) . . ?
O101 C111 C112 119.6(3) . . ?
C110 C111 C112 120.5(3) . . ?
C113 C112 C111 116.9(3) . . ?
C113 C112 C120 121.9(3) . . ?
C111 C112 C120 121.2(3) . . ?
C112 C113 C114 124.1(3) . . ?
C112 C113 H113 118.0 . . ?
C114 C113 H113 118.0 . . ?
C113 C114 C119 118.9(3) . . ?
C113 C114 C115 121.5(3) . . ?
C119 C114 C115 119.6(3) . . ?
C116 C115 C114 122.4(3) . . ?
C116 C115 H115 118.8 . . ?
C114 C115 H115 118.8 . . ?
C115 C116 C117 117.3(3) . . ?
C115 C116 C124 123.4(3) . . ?
C117 C116 C124 119.3(3) . . ?
C118 C117 C116 121.8(3) . . ?
C118 C117 H117 119.1 . . ?
C116 C117 H117 119.1 . . ?
C117 C118 C119 121.8(3) . . ?
C117 C118 H118 119.1 . . ?
C119 C118 H118 119.1 . . ?
C118 C119 C114 116.9(3) . . ?
C118 C119 C110 124.9(3) . . ?
C114 C119 C110 118.1(3) . . ?
C121 C120 C112 108.5(3) . . ?
C121 C120 C123 107.8(3) . . ?
C112 C120 C123 111.6(3) . . ?
C121 C120 C122 111.2(3) . . ?
C112 C120 C122 110.7(3) . . ?
C123 C120 C122 106.9(3) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C126 C124 C125 107.8(3) . . ?
C126 C124 C116 112.4(3) . . ?
C125 C124 C116 110.1(3) . . ?
C126 C124 C127 109.6(3) . . ?
C125 C124 C127 108.8(3) . . ?
C116 C124 C127 108.0(3) . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C124 C126 H12M 109.5 . . ?
C124 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C124 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C124 C127 H12P 109.5 . . ?
C124 C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
C124 C127 H12R 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C109 N101 C101 118.4(3) . . ?
C109 N101 Ti2 120.0(2) . . ?
C101 N101 Ti2 119.0(2) . . ?
C111 O101 Ti2 121.8(2) . . ?
C132 C131 N131 123.4(3) . . ?
C132 C131 H131 118.3 . . ?
N131 C131 H131 118.3 . . ?
C131 C132 C133 119.6(3) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C132 C133 C134 122.6(3) . . ?
C132 C133 C138 117.8(3) . . ?
C134 C133 C138 119.6(3) . . ?
C135 C134 C133 120.8(3) . . ?
C135 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
C134 C135 C136 119.9(4) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C137 C136 C135 121.2(4) . . ?
C137 C136 H136 119.4 . . ?
C135 C136 H136 119.4 . . ?
C136 C137 C138 120.4(3) . . ?
C136 C137 H137 119.8 . . ?
C138 C137 H137 119.8 . . ?
C137 C138 C133 118.0(3) . . ?
C137 C138 C139 123.1(3) . . ?
C133 C138 C139 118.6(3) . . ?
N131 C139 C138 120.7(3) . . ?
N131 C139 C140 118.8(3) . . ?
C138 C139 C140 120.4(3) . . ?
C141 C140 C149 120.3(3) . . ?
C141 C140 C139 119.4(3) . . ?
C149 C140 C139 120.3(3) . . ?
O131 C141 C140 119.4(3) . . ?
O131 C141 C142 119.7(3) . . ?
C140 C141 C142 120.9(3) . . ?
C143 C142 C141 117.3(3) . . ?
C143 C142 C150 121.6(3) . . ?
C141 C142 C150 121.0(3) . . ?
C142 C143 C144 123.1(3) . . ?
C142 C143 H143 118.5 . . ?
C144 C143 H143 118.5 . . ?
C149 C144 C145 119.6(3) . . ?
C149 C144 C143 119.5(3) . . ?
C145 C144 C143 120.8(3) . . ?
C146 C145 C144 122.2(3) . . ?
C146 C145 H145 118.9 . . ?
C144 C145 H145 118.9 . . ?
C145 C146 C147 117.0(3) . . ?
C145 C146 C154 123.2(3) . . ?
C147 C146 C154 119.8(3) . . ?
C148 C147 C146 122.5(3) . . ?
C148 C147 H147 118.8 . . ?
C146 C147 H147 118.8 . . ?
C147 C148 C149 120.7(3) . . ?
C147 C148 H148 119.6 . . ?
C149 C148 H148 119.6 . . ?
C144 C149 C148 118.0(3) . . ?
C144 C149 C140 118.0(3) . . ?
C148 C149 C140 124.0(3) . . ?
C152 C150 C151 110.6(3) . . ?
C152 C150 C153 107.8(3) . . ?
C151 C150 C153 106.8(3) . . ?
C152 C150 C142 109.6(3) . . ?
C151 C150 C142 110.3(3) . . ?
C153 C150 C142 111.6(3) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C156 C154 C155 109.4(4) . . ?
C156 C154 C157 108.5(4) . . ?
C155 C154 C157 109.1(4) . . ?
C156 C154 C146 112.1(3) . . ?
C155 C154 C146 107.9(3) . . ?
C157 C154 C146 109.8(3) . . ?
C154 C155 H15J 109.5 . . ?
C154 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C154 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C154 C156 H15M 109.5 . . ?
C154 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C154 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C154 C157 H15P 109.5 . . ?
C154 C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C154 C157 H15R 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
C139 N131 C131 118.9(3) . . ?
C139 N131 Ti2 119.0(2) . . ?
C131 N131 Ti2 116.87(19) . . ?
C141 O131 Ti2 123.0(2) . . ?
O161 C161 C163 109.9(3) . . ?
O161 C161 C162 108.1(3) . . ?
C163 C161 C162 112.4(3) . . ?
O161 C161 H161 108.8 . . ?
C163 C161 H161 108.8 . . ?
C162 C161 H161 108.8 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 O161 Ti2 157.2(2) . . ?
C172 C171 O171 113.3(4) . . ?
C172 C171 C173 114.7(4) . . ?
O171 C171 C173 109.7(4) . . ?
C172 C171 H171 106.1 . . ?
O171 C171 H171 106.1 . . ?
C173 C171 H171 106.1 . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 O171 Ti2 148.3(3) . . ?
C202 C201 N201 123.2(3) . . ?
C202 C201 H201 118.4 . . ?
N201 C201 H201 118.4 . . ?
C201 C202 C203 119.6(3) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C202 C203 C208 118.1(3) . . ?
C202 C203 C204 122.4(3) . . ?
C208 C203 C204 119.5(3) . . ?
C205 C204 C203 119.6(3) . . ?
C205 C204 H204 120.2 . . ?
C203 C204 H204 120.2 . . ?
C204 C205 C206 120.6(3) . . ?
C204 C205 H205 119.7 . . ?
C206 C205 H205 119.7 . . ?
C207 C206 C205 120.4(3) . . ?
C207 C206 H206 119.8 . . ?
C205 C206 H206 119.8 . . ?
C206 C207 C208 120.8(3) . . ?
C206 C207 H207 119.6 . . ?
C208 C207 H207 119.6 . . ?
C203 C208 C207 118.7(3) . . ?
C203 C208 C209 118.4(3) . . ?
C207 C208 C209 122.8(3) . . ?
N201 C209 C208 120.9(3) . . ?
N201 C209 C210 119.0(3) . . ?
C208 C209 C210 120.1(3) . . ?
C211 C210 C219 120.4(3) . . ?
C211 C210 C209 119.1(3) . . ?
C219 C210 C209 120.4(3) . . ?
O201 C211 C210 119.0(3) . . ?
O201 C211 C212 119.9(3) . . ?
C210 C211 C212 121.1(3) . . ?
C213 C212 C211 116.7(3) . . ?
C213 C212 C220 122.0(3) . . ?
C211 C212 C220 121.2(3) . . ?
C212 C213 C214 124.1(3) . . ?
C212 C213 H213 118.0 . . ?
C214 C213 H213 118.0 . . ?
C213 C214 C219 119.0(3) . . ?
C213 C214 C215 120.9(3) . . ?
C219 C214 C215 120.1(3) . . ?
C216 C215 C214 122.4(3) . . ?
C216 C215 H215 118.8 . . ?
C214 C215 H215 118.8 . . ?
C215 C216 C217 117.1(3) . . ?
C215 C216 C224 122.8(3) . . ?
C217 C216 C224 120.2(3) . . ?
C218 C217 C216 122.2(3) . . ?
C218 C217 H217 118.9 . . ?
C216 C217 H217 118.9 . . ?
C217 C218 C219 121.3(3) . . ?
C217 C218 H218 119.3 . . ?
C219 C218 H218 119.3 . . ?
C214 C219 C218 117.0(3) . . ?
C214 C219 C210 118.2(3) . . ?
C218 C219 C210 124.7(3) . . ?
C223 C220 C212 111.6(3) . . ?
C223 C220 C221 107.7(3) . . ?
C212 C220 C221 108.8(3) . . ?
C223 C220 C222 107.3(3) . . ?
C212 C220 C222 111.1(3) . . ?
C221 C220 C222 110.3(3) . . ?
C220 C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C220 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C220 C222 H22G 109.5 . . ?
C220 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C220 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C220 C223 H22J 109.5 . . ?
C220 C223 H22K 109.5 . . ?
H22J C223 H22K 109.5 . . ?
C220 C223 H22L 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
C227 C224 C225 108.4(3) . . ?
C227 C224 C226 109.2(3) . . ?
C225 C224 C226 109.1(3) . . ?
C227 C224 C216 112.4(3) . . ?
C225 C224 C216 109.3(3) . . ?
C226 C224 C216 108.5(3) . . ?
C224 C225 H22M 109.5 . . ?
C224 C225 H22N 109.5 . . ?
H22M C225 H22N 109.5 . . ?
C224 C225 H22O 109.5 . . ?
H22M C225 H22O 109.5 . . ?
H22N C225 H22O 109.5 . . ?
C224 C226 H22P 109.5 . . ?
C224 C226 H22Q 109.5 . . ?
H22P C226 H22Q 109.5 . . ?
C224 C226 H22R 109.5 . . ?
H22P C226 H22R 109.5 . . ?
H22Q C226 H22R 109.5 . . ?
C224 C227 H22S 109.5 . . ?
C224 C227 H22T 109.5 . . ?
H22S C227 H22T 109.5 . . ?
C224 C227 H22U 109.5 . . ?
H22S C227 H22U 109.5 . . ?
H22T C227 H22U 109.5 . . ?
C209 N201 C201 118.7(3) . . ?
C209 N201 Ti3 119.1(2) . . ?
C201 N201 Ti3 118.87(19) . . ?
C211 O201 Ti3 121.6(2) . . ?
C232 C231 N231 123.2(3) . . ?
C232 C231 H231 118.4 . . ?
N231 C231 H231 118.4 . . ?
C231 C232 C233 120.2(3) . . ?
C231 C232 H232 119.9 . . ?
C233 C232 H232 119.9 . . ?
C232 C233 C234 123.3(3) . . ?
C232 C233 C238 117.2(3) . . ?
C234 C233 C238 119.4(3) . . ?
C235 C234 C233 120.7(3) . . ?
C235 C234 H234 119.6 . . ?
C233 C234 H234 119.6 . . ?
C234 C235 C236 120.4(4) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C237 C236 C235 120.5(4) . . ?
C237 C236 H236 119.8 . . ?
C235 C236 H236 119.8 . . ?
C236 C237 C238 120.8(3) . . ?
C236 C237 H237 119.6 . . ?
C238 C237 H237 119.6 . . ?
C237 C238 C233 118.2(3) . . ?
C237 C238 C239 123.1(3) . . ?
C233 C238 C239 118.6(3) . . ?
N231 C239 C238 121.4(3) . . ?
N231 C239 C240 118.3(3) . . ?
C238 C239 C240 120.1(3) . . ?
C241 C240 C249 120.8(3) . . ?
C241 C240 C239 119.0(3) . . ?
C249 C240 C239 120.3(3) . . ?
O231 C241 C240 119.5(3) . . ?
O231 C241 C242 119.8(3) . . ?
C240 C241 C242 120.7(3) . . ?
C243 C242 C241 116.8(3) . . ?
C243 C242 C250 122.2(3) . . ?
C241 C242 C250 120.9(3) . . ?
C242 C243 C244 123.9(3) . . ?
C242 C243 H243 118.0 . . ?
C244 C243 H243 118.0 . . ?
C243 C244 C245 122.1(3) . . ?
C243 C244 C249 118.7(3) . . ?
C245 C244 C249 119.1(3) . . ?
C246 C245 C244 122.9(3) . . ?
C246 C245 H245 118.5 . . ?
C244 C245 H245 118.5 . . ?
C245 C246 C247 117.3(3) . . ?
C245 C246 C254 122.2(3) . . ?
C247 C246 C254 120.3(3) . . ?
C248 C247 C246 121.8(3) . . ?
C248 C247 H247 119.1 . . ?
C246 C247 H247 119.1 . . ?
C247 C248 C249 121.4(3) . . ?
C247 C248 H248 119.3 . . ?
C249 C248 H248 119.3 . . ?
C248 C249 C244 117.3(3) . . ?
C248 C249 C240 124.3(3) . . ?
C244 C249 C240 118.2(3) . . ?
C252 C250 C253 108.3(3) . . ?
C252 C250 C242 109.7(3) . . ?
C253 C250 C242 111.4(3) . . ?
C252 C250 C251 110.6(3) . . ?
C253 C250 C251 106.6(3) . . ?
C242 C250 C251 110.2(3) . . ?
C250 C251 H25D 109.5 . . ?
C250 C251 H25E 109.5 . . ?
H25D C251 H25E 109.5 . . ?
C250 C251 H25F 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
C250 C252 H25G 109.5 . . ?
C250 C252 H25H 109.5 . . ?
H25G C252 H25H 109.5 . . ?
C250 C252 H25I 109.5 . . ?
H25G C252 H25I 109.5 . . ?
H25H C252 H25I 109.5 . . ?
C250 C253 H25J 109.5 . . ?
C250 C253 H25K 109.5 . . ?
H25J C253 H25K 109.5 . . ?
C250 C253 H25L 109.5 . . ?
H25J C253 H25L 109.5 . . ?
H25K C253 H25L 109.5 . . ?
C255 C254 C256 109.5(4) . . ?
C255 C254 C257 109.1(3) . . ?
C256 C254 C257 107.8(3) . . ?
C255 C254 C246 108.4(3) . . ?
C256 C254 C246 110.8(3) . . ?
C257 C254 C246 111.2(3) . . ?
C254 C255 H25M 109.5 . . ?
C254 C255 H25N 109.5 . . ?
H25M C255 H25N 109.5 . . ?
C254 C255 H25O 109.5 . . ?
H25M C255 H25O 109.5 . . ?
H25N C255 H25O 109.5 . . ?
C254 C256 H25P 109.5 . . ?
C254 C256 H25Q 109.5 . . ?
H25P C256 H25Q 109.5 . . ?
C254 C256 H25R 109.5 . . ?
H25P C256 H25R 109.5 . . ?
H25Q C256 H25R 109.5 . . ?
C254 C257 H25S 109.5 . . ?
C254 C257 H25T 109.5 . . ?
H25S C257 H25T 109.5 . . ?
C254 C257 H25U 109.5 . . ?
H25S C257 H25U 109.5 . . ?
H25T C257 H25U 109.5 . . ?
C239 N231 C231 118.6(3) . . ?
C239 N231 Ti3 119.1(2) . . ?
C231 N231 Ti3 118.6(2) . . ?
C241 O231 Ti3 118.8(2) . . ?
O261 C261 C263 109.1(3) . . ?
O261 C261 C262 109.8(3) . . ?
C263 C261 C262 112.2(3) . . ?
O261 C261 H261 108.6 . . ?
C263 C261 H261 108.6 . . ?
C262 C261 H261 108.6 . . ?
C261 C262 H26D 109.5 . . ?
C261 C262 H26E 109.5 . . ?
H26D C262 H26E 109.5 . . ?
C261 C262 H26F 109.5 . . ?
H26D C262 H26F 109.5 . . ?
H26E C262 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
C261 C263 H26H 109.5 . . ?
H26G C263 H26H 109.5 . . ?
C261 C263 H26I 109.5 . . ?
H26G C263 H26I 109.5 . . ?
H26H C263 H26I 109.5 . . ?
C261 O261 Ti3 158.0(2) . . ?
O271 C271 C272 109.0(3) . . ?
O271 C271 C273 108.2(4) . . ?
C272 C271 C273 112.8(4) . . ?
O271 C271 H271 108.9 . . ?
C272 C271 H271 108.9 . . ?
C273 C271 H271 108.9 . . ?
C271 C272 H27D 109.5 . . ?
C271 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C271 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C271 C273 H27G 109.5 . . ?
C271 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C271 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C271 O271 Ti3 164.0(2) . . ?
O301 C301 C302 109.0(4) . . ?
O301 C301 H30A 109.9 . . ?
C302 C301 H30A 109.9 . . ?
O301 C301 H30B 109.9 . . ?
C302 C301 H30B 109.9 . . ?
H30A C301 H30B 108.3 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
O301 C303 C304 109.7(4) . . ?
O301 C303 H30F 109.7 . . ?
C304 C303 H30F 109.7 . . ?
O301 C303 H30G 109.7 . . ?
C304 C303 H30G 109.7 . . ?
H30F C303 H30G 108.2 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
C301 O301 C303 112.8(4) . . ?
O311 C311 C312 109.1(4) . . ?
O311 C311 H31A 109.9 . . ?
C312 C311 H31A 109.9 . . ?
O311 C311 H31B 109.9 . . ?
C312 C311 H31B 109.9 . . ?
H31A C311 H31B 108.3 . . ?
C311 C312 H31C 109.5 . . ?
C311 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
O311 C313 C314 109.0(4) . . ?
O311 C313 H31F 109.9 . . ?
C314 C313 H31F 109.9 . . ?
O311 C313 H31G 109.9 . . ?
C314 C313 H31G 109.9 . . ?
H31F C313 H31G 108.3 . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C314 H31J 109.5 . . ?
H31H C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
C313 O311 C311 113.7(4) . . ?
O321 C321 C322 110.0(4) . . ?
O321 C321 H32A 109.7 . . ?
C322 C321 H32A 109.7 . . ?
O321 C321 H32B 109.7 . . ?
C322 C321 H32B 109.7 . . ?
H32A C321 H32B 108.2 . . ?
C321 C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C322 H32E 109.5 . . ?
H32C C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
O321 C323 C324 108.3(5) . . ?
O321 C323 H32F 110.0 . . ?
C324 C323 H32F 110.0 . . ?
O321 C323 H32G 110.0 . . ?
C324 C323 H32G 110.0 . . ?
H32F C323 H32G 108.4 . . ?
C323 C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C323 C324 H32J 109.5 . . ?
H32H C324 H32J 109.5 . . ?
H32I C324 H32J 109.5 . . ?
C323 O321 C321 113.1(4) . . ?
O331 C331 C332 111.3(5) . . ?
O331 C331 H33A 109.4 . . ?
C332 C331 H33A 109.4 . . ?
O331 C331 H33B 109.4 . . ?
C332 C331 H33B 109.4 . . ?
H33A C331 H33B 108.0 . . ?
C331 C332 H33C 109.5 . . ?
C331 C332 H33D 109.5 . . ?
H33C C332 H33D 109.5 . . ?
C331 C332 H33E 109.5 . . ?
H33C C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
O331 C333 C334 112.7(6) . . ?
O331 C333 H33F 109.1 . . ?
C334 C333 H33F 109.1 . . ?
O331 C333 H33G 109.1 . . ?
C334 C333 H33G 109.1 . . ?
H33F C333 H33G 107.8 . . ?
C333 C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C333 C334 H33J 109.5 . . ?
H33H C334 H33J 109.5 . . ?
H33I C334 H33J 109.5 . . ?
C333 O331 C331 115.8(5) . . ?
O341 C341 C342 112(2) . . ?
O341 C341 H34A 109.2 . . ?
C342 C341 H34A 109.2 . . ?
O341 C341 H34B 109.2 . . ?
C342 C341 H34B 109.2 . . ?
H34A C341 H34B 107.9 . . ?
C341 C342 H34C 109.5 . . ?
C341 C342 H34D 109.5 . . ?
H34C C342 H34D 109.5 . . ?
C341 C342 H34E 109.5 . . ?
H34C C342 H34E 109.5 . . ?
H34D C342 H34E 109.5 . . ?
O341 C343 C344 110(3) . . ?
O341 C343 H34F 109.7 . . ?
C344 C343 H34F 109.7 . . ?
O341 C343 H34G 109.7 . . ?
C344 C343 H34G 109.7 . . ?
H34F C343 H34G 108.2 . . ?
C343 C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C343 C344 H34J 109.5 . . ?
H34H C344 H34J 109.5 . . ?
H34I C344 H34J 109.5 . . ?
C341 O341 C343 113.3(19) . . ?
O441 C441 C442 113(2) . . ?
O441 C441 H44A 109.0 . . ?
C442 C441 H44A 109.0 . . ?
O441 C441 H44B 109.0 . . ?
C442 C441 H44B 109.0 . . ?
H44A C441 H44B 107.8 . . ?
C441 C442 H44C 109.5 . . ?
C441 C442 H44D 109.5 . . ?
H44C C442 H44D 109.5 . . ?
C441 C442 H44E 109.5 . . ?
H44C C442 H44E 109.5 . . ?
H44D C442 H44E 109.5 . . ?
O441 C443 C444 109(2) . . ?
O441 C443 H44F 110.0 . . ?
C444 C443 H44F 110.0 . . ?
O441 C443 H44G 110.0 . . ?
C444 C443 H44G 110.0 . . ?
H44F C443 H44G 108.4 . . ?
C443 C444 H44H 109.5 . . ?
C443 C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C443 C444 H44J 109.5 . . ?
H44H C444 H44J 109.5 . . ?
H44I C444 H44J 109.5 . . ?
C441 O441 C443 117.8(15) . . ?
 
_diffrn_measured_fraction_theta_max    0.975
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.975
_refine_diff_density_max    0.816
_refine_diff_density_min   -0.633
_refine_diff_density_rms    0.074
