 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C14 H20 O2'
_chemical_formula_weight          220.30
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    11.7383(3)
_cell_length_b                    10.1001(2)
_cell_length_c                    21.5543(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.982(9)
_cell_angle_gamma                 90.00
_cell_volume                      2551.97(12)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     12032
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.10
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.147
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              960
_exptl_absorpt_coefficient_mu     0.075
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9911
_exptl_absorpt_correction_T_max   0.9963
_exptl_absorpt_process_details    
'SADABS V2.10 (Sheldrick, 2003)'

 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source                  
'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator    'graphite'
_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             13700
_diffrn_reflns_av_R_equivalents   0.0673
_diffrn_reflns_av_sigmaI/netI     0.0953
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          3.21
_diffrn_reflns_theta_max          25.09
_reflns_number_total              4402
_reflns_number_gt                 2154
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_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)+(0.0315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0050(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4402
_refine_ls_number_parameters      327
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1375
_refine_ls_R_factor_gt            0.0533
_refine_ls_wR_factor_ref          0.1063
_refine_ls_wR_factor_gt           0.0946
_refine_ls_goodness_of_fit_ref    1.027
_refine_ls_restrained_S_all       1.027
_refine_ls_shift/su_max           0.000
_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
O1 O 0.55496(12) 0.39840(12) 0.14730(7) 0.0518(4) Uani 1 1 d . . .
O2 O 0.66550(14) 0.51400(13) 0.28812(8) 0.0616(5) Uani 1 1 d D . .
H1O H 0.6490(19) 0.5775(17) 0.3101(10) 0.074 Uiso 1 1 d D . .
C1 C 0.65117(17) 0.34255(17) 0.18273(10) 0.0441(6) Uani 1 1 d . . .
H1 H 0.6251 0.3130 0.2229 0.053 Uiso 1 1 calc R . .
C2 C 0.74363(17) 0.44644(17) 0.19457(10) 0.0451(6) Uani 1 1 d . . .
H2 H 0.8030 0.4061 0.2221 0.054 Uiso 1 1 calc R . .
C3 C 0.69608(19) 0.56508(18) 0.22939(11) 0.0472(6) Uani 1 1 d . . .
C4 C 0.58640(18) 0.61227(18) 0.19652(10) 0.0461(6) Uani 1 1 d . . .
C5 C 0.50383(18) 0.5034(2) 0.18052(12) 0.0589(7) Uani 1 1 d . . .
H5A H 0.4745 0.4684 0.2184 0.071 Uiso 1 1 calc R . .
H5B H 0.4400 0.5391 0.1554 0.071 Uiso 1 1 calc R . .
C6 C 0.5575(3) 0.7366(2) 0.18556(13) 0.0668(8) Uani 1 1 d . . .
H6A H 0.4848(19) 0.7545(19) 0.1656(11) 0.080 Uiso 1 1 d . . .
H6B H 0.6107(18) 0.808(2) 0.1971(11) 0.080 Uiso 1 1 d . . .
C7 C 0.80009(18) 0.4894(2) 0.13633(11) 0.0551(7) Uani 1 1 d . . .
H7A H 0.8336 0.4126 0.1173 0.066 Uiso 1 1 calc R . .
H7B H 0.7426 0.5251 0.1070 0.066 Uiso 1 1 calc R . .
C8 C 0.8918(2) 0.5926(2) 0.14908(13) 0.0739(8) Uani 1 1 d . . .
H8A H 0.9533 0.5545 0.1751 0.089 Uiso 1 1 calc R . .
H8B H 0.9228 0.6198 0.1102 0.089 Uiso 1 1 calc R . .
C9 C 0.8442(2) 0.7119(2) 0.18118(14) 0.0829(9) Uani 1 1 d . . .
H9A H 0.7891 0.7562 0.1532 0.099 Uiso 1 1 calc R . .
H9B H 0.9053 0.7737 0.1918 0.099 Uiso 1 1 calc R . .
C11 C 0.68889(18) 0.22421(18) 0.14799(11) 0.0540(7) Uani 1 1 d . . .
H11 H 0.7082 0.2404 0.1050 0.065 Uiso 1 1 calc R . .
C10 C 0.7871(2) 0.6706(2) 0.23977(12) 0.0674(8) Uani 1 1 d . . .
H10A H 0.8450 0.6377 0.2696 0.081 Uiso 1 1 calc R . .
H10B H 0.7527 0.7480 0.2577 0.081 Uiso 1 1 calc R . .
C12 C 0.7553(3) 0.1224(2) 0.18044(13) 0.0780(9) Uani 1 1 d . . .
C13 C 0.6405(3) 0.0878(2) 0.16084(15) 0.0736(9) Uani 1 1 d . . .
H13A H 0.582(2) 0.083(2) 0.1917(13) 0.088 Uiso 1 1 d . . .
H13B H 0.6248(19) 0.030(2) 0.1269(12) 0.088 Uiso 1 1 d . . .
C14 C 0.8515(4) 0.0929(3) 0.2094(2) 0.156(2) Uani 1 1 d . . .
H14A H 0.859(4) 0.026(4) 0.233(2) 0.188 Uiso 1 1 d . . .
H14B H 0.921(3) 0.163(3) 0.2077(18) 0.188 Uiso 1 1 d . . .
O1' O 0.66362(12) 0.95390(12) 0.01713(7) 0.0544(5) Uani 1 1 d . . .
O2' O 0.62521(13) 0.78620(13) -0.12389(7) 0.0514(5) Uani 1 1 d D . .
H2O H 0.5734(16) 0.7312(18) -0.1303(11) 0.076(9) Uiso 1 1 d D . .
C1' C 0.71476(17) 0.98584(18) -0.03925(11) 0.0447(6) Uani 1 1 d . . .
H1' H 0.6541 1.0063 -0.0708 0.054 Uiso 1 1 calc R . .
C2' C 0.78238(16) 0.86774(15) -0.06162(10) 0.0416(6) Uani 1 1 d . . .
H2' H 0.8126 0.8919 -0.1016 0.050 Uiso 1 1 calc R . .
C3' C 0.70322(17) 0.74840(16) -0.07285(10) 0.0404(6) Uani 1 1 d . . .
C4' C 0.63342(17) 0.72646(19) -0.01730(11) 0.0430(6) Uani 1 1 d . . .
C5' C 0.58230(18) 0.84986(19) 0.00800(11) 0.0565(7) Uani 1 1 d . . .
H5'1 H 0.5210 0.8798 -0.0205 0.068 Uiso 1 1 calc R . .
H5'2 H 0.5497 0.8296 0.0473 0.068 Uiso 1 1 calc R . .
C6' C 0.6107(2) 0.6101(2) 0.00682(13) 0.0591(7) Uani 1 1 d . . .
H6C H 0.5638(19) 0.6096(19) 0.0419(11) 0.071 Uiso 1 1 d . . .
H6D H 0.6376(17) 0.5292(19) -0.0104(10) 0.071 Uiso 1 1 d . . .
C7' C 0.88357(17) 0.83181(18) -0.01759(11) 0.0544(7) Uani 1 1 d . . .
H7'1 H 0.9344 0.9073 -0.0135 0.065 Uiso 1 1 calc R . .
H7'2 H 0.8561 0.8127 0.0231 0.065 Uiso 1 1 calc R . .
C8' C 0.94964(18) 0.71375(19) -0.03947(13) 0.0668(8) Uani 1 1 d . . .
H8'1 H 1.0109 0.6931 -0.0091 0.080 Uiso 1 1 calc R . .
H8'2 H 0.9834 0.7352 -0.0784 0.080 Uiso 1 1 calc R . .
C9' C 0.87284(18) 0.59460(18) -0.04858(12) 0.0624(7) Uani 1 1 d . . .
H9'1 H 0.8458 0.5668 -0.0088 0.075 Uiso 1 1 calc R . .
H9'2 H 0.9154 0.5219 -0.0655 0.075 Uiso 1 1 calc R . .
C10' C 0.77142(18) 0.62850(17) -0.09277(11) 0.0556(7) Uani 1 1 d . . .
H10C H 0.7210 0.5525 -0.0960 0.067 Uiso 1 1 calc R . .
H10D H 0.7989 0.6453 -0.1337 0.067 Uiso 1 1 calc R . .
C11' C 0.78544(18) 1.10812(17) -0.02762(12) 0.0538(7) Uani 1 1 d . . .
H11' H 0.8480 1.0999 0.0041 0.065 Uiso 1 1 calc R . .
C12' C 0.8056(3) 1.1958(2) -0.07808(17) 0.0727(8) Uani 1 1 d . . .
C13' C 0.7306(3) 1.2444(2) -0.03361(16) 0.0710(9) Uani 1 1 d . . .
H13C H 0.645(2) 1.2460(19) -0.0440(11) 0.085 Uiso 1 1 d . . .
H13D H 0.7620(18) 1.314(2) -0.0036(11) 0.085 Uiso 1 1 d . . .
C14' C 0.8521(3) 1.2115(3) -0.13038(18) 0.1397(15) Uani 1 1 d . . .
H14C H 0.8351 1.2860 -0.1545 0.168 Uiso 1 1 calc R . .
H14D H 0.9028 1.1484 -0.1440 0.168 Uiso 1 1 calc R . .
 
 
_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
O1 C5 1.430(2) . ?
O1 C1 1.445(2) . ?
O2 C3 1.430(3) . ?
O2 H1O 0.827(15) . ?
C1 C11 1.490(3) . ?
C1 C2 1.522(2) . ?
C1 H1 0.9800 . ?
C2 C7 1.513(3) . ?
C2 C3 1.534(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.514(3) . ?
C3 C10 1.517(3) . ?
C4 C6 1.319(3) . ?
C4 C5 1.494(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.95(2) . ?
C6 H6B 0.98(2) . ?
C7 C8 1.513(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.448(3) . ?
C11 C13 1.521(3) . ?
C11 H11 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C14 1.297(4) . ?
C12 C13 1.434(4) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.95(2) . ?
C14 H14A 0.85(4) . ?
C14 H14B 1.08(3) . ?
O1' C1' 1.420(2) . ?
O1' C5' 1.426(2) . ?
O2' C3' 1.446(2) . ?
O2' H2O 0.830(15) . ?
C1' C11' 1.502(3) . ?
C1' C2' 1.525(3) . ?
C1' H1' 0.9800 . ?
C2' C7' 1.525(3) . ?
C2' C3' 1.533(2) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.502(3) . ?
C3' C10' 1.526(3) . ?
C4' C6' 1.318(3) . ?
C4' C5' 1.498(3) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6C 0.96(2) . ?
C6' H6D 0.958(19) . ?
C7' C8' 1.511(3) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' C9' 1.510(3) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' C10' 1.524(3) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' C12' 1.432(4) . ?
C11' C13' 1.522(3) . ?
C11' H11' 0.9800 . ?
C12' C14' 1.288(4) . ?
C12' C13' 1.422(4) . ?
C13' H13C 1.01(2) . ?
C13' H13D 1.01(2) . ?
C14' H14C 0.9300 . ?
C14' H14D 0.9300 . ?
 
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
C5 O1 C1 111.22(15) . . ?
C3 O2 H1O 107.7(16) . . ?
O1 C1 C11 106.99(16) . . ?
O1 C1 C2 110.52(15) . . ?
C11 C1 C2 114.17(17) . . ?
O1 C1 H1 108.3 . . ?
C11 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C7 C2 C1 113.45(17) . . ?
C7 C2 C3 111.60(16) . . ?
C1 C2 C3 110.25(17) . . ?
C7 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
O2 C3 C4 106.34(18) . . ?
O2 C3 C10 109.27(18) . . ?
C4 C3 C10 115.02(17) . . ?
O2 C3 C2 105.41(16) . . ?
C4 C3 C2 109.83(17) . . ?
C10 C3 C2 110.46(19) . . ?
C6 C4 C5 120.1(2) . . ?
C6 C4 C3 126.0(2) . . ?
C5 C4 C3 113.71(16) . . ?
O1 C5 C4 112.18(17) . . ?
O1 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
O1 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C6 H6A 118.5(13) . . ?
C4 C6 H6B 120.2(13) . . ?
H6A C6 H6B 121.2(18) . . ?
C8 C7 C2 112.64(19) . . ?
C8 C7 H7A 109.1 . . ?
C2 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 110.8(2) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 110.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C12 C11 C1 119.6(2) . . ?
C12 C11 C13 57.71(16) . . ?
C1 C11 C13 120.8(2) . . ?
C12 C11 H11 115.5 . . ?
C1 C11 H11 115.5 . . ?
C13 C11 H11 115.5 . . ?
C3 C10 C9 114.1(2) . . ?
C3 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C3 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C14 C12 C13 150.1(3) . . ?
C14 C12 C11 146.1(3) . . ?
C13 C12 C11 63.69(18) . . ?
C12 C13 C11 58.60(16) . . ?
C12 C13 H13A 119.6(16) . . ?
C11 C13 H13A 116.4(14) . . ?
C12 C13 H13B 121.3(15) . . ?
C11 C13 H13B 118.6(15) . . ?
H13A C13 H13B 112(2) . . ?
C12 C14 H14A 123(3) . . ?
C12 C14 H14B 118(2) . . ?
H14A C14 H14B 119(4) . . ?
C1' O1' C5' 111.03(16) . . ?
C3' O2' H2O 112.3(16) . . ?
O1' C1' C11' 107.36(18) . . ?
O1' C1' C2' 110.07(16) . . ?
C11' C1' C2' 113.83(17) . . ?
O1' C1' H1' 108.5 . . ?
C11' C1' H1' 108.5 . . ?
C2' C1' H1' 108.5 . . ?
C1' C2' C7' 112.99(16) . . ?
C1' C2' C3' 110.11(16) . . ?
C7' C2' C3' 110.92(15) . . ?
C1' C2' H2' 107.5 . . ?
C7' C2' H2' 107.5 . . ?
C3' C2' H2' 107.5 . . ?
O2' C3' C4' 107.18(16) . . ?
O2' C3' C10' 108.45(17) . . ?
C4' C3' C10' 115.04(16) . . ?
O2' C3' C2' 105.49(15) . . ?
C4' C3' C2' 109.96(17) . . ?
C10' C3' C2' 110.24(17) . . ?
C6' C4' C5' 120.3(2) . . ?
C6' C4' C3' 125.2(2) . . ?
C5' C4' C3' 114.38(17) . . ?
O1' C5' C4' 112.66(17) . . ?
O1' C5' H5'1 109.1 . . ?
C4' C5' H5'1 109.1 . . ?
O1' C5' H5'2 109.1 . . ?
C4' C5' H5'2 109.1 . . ?
H5'1 C5' H5'2 107.8 . . ?
C4' C6' H6C 116.9(13) . . ?
C4' C6' H6D 122.0(14) . . ?
H6C C6' H6D 121.0(19) . . ?
C8' C7' C2' 112.91(17) . . ?
C8' C7' H7'1 109.0 . . ?
C2' C7' H7'1 109.0 . . ?
C8' C7' H7'2 109.0 . . ?
C2' C7' H7'2 109.0 . . ?
H7'1 C7' H7'2 107.8 . . ?
C7' C8' C9' 110.90(18) . . ?
C7' C8' H8'1 109.5 . . ?
C9' C8' H8'1 109.5 . . ?
C7' C8' H8'2 109.5 . . ?
C9' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 108.0 . . ?
C8' C9' C10' 110.10(17) . . ?
C8' C9' H9'1 109.6 . . ?
C10' C9' H9'1 109.6 . . ?
C8' C9' H9'2 109.6 . . ?
C10' C9' H9'2 109.6 . . ?
H9'1 C9' H9'2 108.2 . . ?
C9' C10' C3' 113.99(17) . . ?
C9' C10' H10C 108.8 . . ?
C3' C10' H10C 108.8 . . ?
C9' C10' H10D 108.8 . . ?
C3' C10' H10D 108.8 . . ?
H10C C10' H10D 107.6 . . ?
C12' C11' C1' 119.6(2) . . ?
C12' C11' C13' 57.46(17) . . ?
C1' C11' C13' 120.14(19) . . ?
C12' C11' H11' 115.7 . . ?
C1' C11' H11' 115.7 . . ?
C13' C11' H11' 115.7 . . ?
C14' C12' C13' 148.6(3) . . ?
C14' C12' C11' 146.7(3) . . ?
C13' C12' C11' 64.5(2) . . ?
C12' C13' C11' 58.08(18) . . ?
C12' C13' H13C 119.6(14) . . ?
C11' C13' H13C 116.2(12) . . ?
C12' C13' H13D 116.9(13) . . ?
C11' C13' H13D 115.9(12) . . ?
H13C C13' H13D 116.9(18) . . ?
C12' C14' H14C 120.0 . . ?
C12' C14' H14D 120.0 . . ?
H14C C14' H14D 120.0 . . ?
 
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
O2 H1O O2'  0.827(15) 2.010(16) 2.826(2) 169(2) 4_576
O2' H2O O1  0.830(15) 2.015(15) 2.8447(19) 178(2) 3_665
 
_diffrn_measured_fraction_theta_max    0.971
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.972
_refine_diff_density_max    0.271
_refine_diff_density_min   -0.139
_refine_diff_density_rms    0.035
