data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        "Alexander Terent'ev"
_publ_contact_author_email       TERENTEV@IOC.AC.RU

_publ_section_title              
;
Synthesis of 1-Hydroperoxy-1'-Alkoxyperoxides by the
Iodine-Catalyzed Reactions of Geminal Bishydroperoxides with Acetals or
Enol Ethers
;
loop_
_publ_author_name
"Alexander Terent'ev"
'Vladimir V Chernyshev'
'Igor B. Krylov'
'Gennady I. Nikishin'
;
M.M.Platonov
;

# Attachment '1-Hydroperoxy-1-Alkoxyperoxides.CIF'

# CCDC 689447

data_ioh1302
_database_code_depnum_ccdc_archive 'CCDC 689447'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1-[(1-Methoxycyclohexyl)peroxy]cyclododecyl hydroperoxide
;
_chemical_name_common            
'1-((1-Methoxycyclohexyl)peroxy)cyclododecyl hydroperoxide'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H36 O5'
_chemical_formula_sum            'C19 H36 O5'
_chemical_formula_weight         344.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3859(13)
_cell_length_b                   10.9820(14)
_cell_length_c                   11.3351(16)
_cell_angle_alpha                109.105(11)
_cell_angle_beta                 95.714(12)
_cell_angle_gamma                93.578(12)
_cell_volume                     976.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      28.20
_cell_measurement_theta_max      34.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 5
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'

_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5
_diffrn_reflns_number            3904
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         70.06
_reflns_number_total             3703
_reflns_number_gt                1685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1081P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/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         3703
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.003
_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 0.1776(3) 0.2789(3) 0.8470(3) 0.0479(7) Uani 1 1 d . . .
O2 O 0.0586(3) 0.2631(3) 0.6465(3) 0.0520(8) Uani 1 1 d . . .
O3 O 0.1795(3) 0.1874(3) 0.5777(3) 0.0530(8) Uani 1 1 d . . .
O4 O 0.3969(4) 0.3407(3) 0.6853(3) 0.0626(9) Uani 1 1 d . . .
O5 O 0.4622(4) 0.2491(4) 0.7417(3) 0.0842(12) Uani 1 1 d . . .
H5 H 0.3971 0.2299 0.7837 0.126 Uiso 1 1 calc . . .
C1 C 0.3093(5) 0.2719(4) 0.5665(4) 0.0497(11) Uani 1 1 d . . .
C2 C 0.4059(6) 0.1786(5) 0.4792(5) 0.0626(13) Uani 1 1 d . . .
H2A H 0.3467 0.1476 0.3952 0.075 Uiso 1 1 calc . . .
H2B H 0.4170 0.1044 0.5068 0.075 Uiso 1 1 calc . . .
C3 C 0.5732(6) 0.2372(5) 0.4730(5) 0.0674(14) Uani 1 1 d . . .
H3A H 0.5631 0.3181 0.4569 0.081 Uiso 1 1 calc . . .
H3B H 0.6373 0.2571 0.5543 0.081 Uiso 1 1 calc . . .
C4 C 0.6613(6) 0.1502(5) 0.3729(6) 0.0803(17) Uani 1 1 d . . .
H4A H 0.7732 0.1854 0.3868 0.096 Uiso 1 1 calc . . .
H4B H 0.6585 0.0655 0.3823 0.096 Uiso 1 1 calc . . .
C5 C 0.5932(7) 0.1341(5) 0.2394(5) 0.0752(16) Uani 1 1 d . . .
H5A H 0.4801 0.1022 0.2268 0.090 Uiso 1 1 calc . . .
H5B H 0.6475 0.0684 0.1823 0.090 Uiso 1 1 calc . . .
C6 C 0.6080(6) 0.2573(5) 0.2034(5) 0.0708(15) Uani 1 1 d . . .
H6A H 0.6117 0.3321 0.2790 0.085 Uiso 1 1 calc . . .
H6B H 0.7091 0.2621 0.1696 0.085 Uiso 1 1 calc . . .
C7 C 0.4735(7) 0.2647(6) 0.1087(5) 0.0797(16) Uani 1 1 d . . .
H7A H 0.4640 0.1866 0.0357 0.096 Uiso 1 1 calc . . .
H7B H 0.5015 0.3374 0.0813 0.096 Uiso 1 1 calc . . .
C8 C 0.3096(6) 0.2802(5) 0.1577(5) 0.0713(14) Uani 1 1 d . . .
H8A H 0.2275 0.2684 0.0872 0.086 Uiso 1 1 calc . . .
H8B H 0.2865 0.2121 0.1923 0.086 Uiso 1 1 calc . . .
C9 C 0.2980(6) 0.4102(5) 0.2576(5) 0.0663(14) Uani 1 1 d . . .
H9A H 0.3055 0.4772 0.2195 0.080 Uiso 1 1 calc . . .
H9B H 0.3894 0.4278 0.3224 0.080 Uiso 1 1 calc . . .
C10 C 0.1435(6) 0.4185(5) 0.3195(5) 0.0680(14) Uani 1 1 d . . .
H10A H 0.1366 0.5082 0.3691 0.082 Uiso 1 1 calc . . .
H10B H 0.0521 0.3917 0.2540 0.082 Uiso 1 1 calc . . .
C11 C 0.1306(5) 0.3360(5) 0.4045(5) 0.0630(13) Uani 1 1 d . . .
H11A H 0.0233 0.3373 0.4296 0.076 Uiso 1 1 calc . . .
H11B H 0.1441 0.2471 0.3564 0.076 Uiso 1 1 calc . . .
C12 C 0.2527(5) 0.3801(4) 0.5217(4) 0.0543(11) Uani 1 1 d . . .
H12A H 0.2058 0.4408 0.5891 0.065 Uiso 1 1 calc . . .
H12B H 0.3457 0.4262 0.5054 0.065 Uiso 1 1 calc . . .
C13 C 0.0415(5) 0.2277(4) 0.7555(4) 0.0443(10) Uani 1 1 d . . .
C14 C -0.1124(5) 0.2846(4) 0.7984(4) 0.0564(12) Uani 1 1 d . . .
H14A H -0.1996 0.2512 0.7298 0.068 Uiso 1 1 calc . . .
H14B H -0.0975 0.3780 0.8200 0.068 Uiso 1 1 calc . . .
C15 C -0.1577(6) 0.2510(5) 0.9123(4) 0.0621(13) Uani 1 1 d . . .
H15A H -0.2592 0.2841 0.9343 0.074 Uiso 1 1 calc . . .
H15B H -0.0758 0.2918 0.9837 0.074 Uiso 1 1 calc . . .
C16 C -0.1726(6) 0.1051(5) 0.8831(5) 0.0716(15) Uani 1 1 d . . .
H16A H -0.1950 0.0857 0.9577 0.086 Uiso 1 1 calc . . .
H16B H -0.2621 0.0654 0.8176 0.086 Uiso 1 1 calc . . .
C17 C -0.0207(7) 0.0490(4) 0.8405(5) 0.0668(14) Uani 1 1 d . . .
H17A H -0.0359 -0.0445 0.8184 0.080 Uiso 1 1 calc . . .
H17B H 0.0663 0.0818 0.9093 0.080 Uiso 1 1 calc . . .
C18 C 0.0258(6) 0.0826(4) 0.7276(4) 0.0575(12) Uani 1 1 d . . .
H18A H 0.1275 0.0493 0.7062 0.069 Uiso 1 1 calc . . .
H18B H -0.0555 0.0417 0.6558 0.069 Uiso 1 1 calc . . .
C19 C 0.2025(6) 0.4167(4) 0.9018(4) 0.0700(14) Uani 1 1 d . . .
H19A H 0.1831 0.4548 0.8373 0.105 Uiso 1 1 calc R . .
H19B H 0.3114 0.4420 0.9419 0.105 Uiso 1 1 calc R . .
H19C H 0.1296 0.4459 0.9631 0.105 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0502(17) 0.0475(17) 0.0477(16) 0.0175(14) 0.0101(14) 0.0026(13)
O2 0.0523(17) 0.065(2) 0.0497(17) 0.0277(15) 0.0204(14) 0.0147(15)
O3 0.0596(18) 0.0500(18) 0.0531(17) 0.0156(14) 0.0299(15) 0.0074(14)
O4 0.063(2) 0.080(2) 0.0475(18) 0.0251(17) 0.0089(15) -0.0014(17)
O5 0.064(2) 0.135(3) 0.079(2) 0.066(2) 0.0214(19) 0.022(2)
C1 0.051(2) 0.054(3) 0.046(2) 0.018(2) 0.014(2) -0.004(2)
C2 0.061(3) 0.067(3) 0.072(3) 0.029(3) 0.034(3) 0.016(2)
C3 0.051(3) 0.099(4) 0.063(3) 0.036(3) 0.020(2) 0.012(3)
C4 0.075(4) 0.091(4) 0.100(4) 0.051(4) 0.047(3) 0.028(3)
C5 0.086(4) 0.063(3) 0.081(4) 0.019(3) 0.045(3) 0.016(3)
C6 0.070(3) 0.077(4) 0.073(3) 0.029(3) 0.034(3) 0.000(3)
C7 0.090(4) 0.100(4) 0.055(3) 0.030(3) 0.027(3) 0.005(3)
C8 0.070(3) 0.088(4) 0.055(3) 0.024(3) 0.011(3) 0.001(3)
C9 0.070(3) 0.074(3) 0.068(3) 0.040(3) 0.022(3) 0.006(3)
C10 0.067(3) 0.084(4) 0.068(3) 0.043(3) 0.018(3) 0.015(3)
C11 0.053(3) 0.082(4) 0.065(3) 0.036(3) 0.015(2) 0.006(2)
C12 0.066(3) 0.050(3) 0.051(3) 0.019(2) 0.020(2) 0.004(2)
C13 0.047(2) 0.050(3) 0.039(2) 0.0178(19) 0.0134(19) 0.007(2)
C14 0.055(3) 0.067(3) 0.057(3) 0.029(2) 0.021(2) 0.016(2)
C15 0.064(3) 0.072(3) 0.060(3) 0.029(3) 0.030(2) 0.009(2)
C16 0.077(3) 0.077(4) 0.063(3) 0.027(3) 0.024(3) -0.014(3)
C17 0.096(4) 0.046(3) 0.064(3) 0.022(2) 0.029(3) 0.001(3)
C18 0.073(3) 0.045(3) 0.054(3) 0.012(2) 0.021(2) 0.007(2)
C19 0.086(4) 0.056(3) 0.059(3) 0.008(3) 0.019(3) -0.006(3)

_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 C13 1.413(5) . ?
O1 C19 1.428(5) . ?
O2 C13 1.428(4) . ?
O2 O3 1.472(3) . ?
O3 C1 1.428(5) . ?
O4 C1 1.411(5) . ?
O4 O5 1.463(4) . ?
O5 H5 0.8200 . ?
C1 C2 1.512(6) . ?
C1 C12 1.520(6) . ?
C2 C3 1.525(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.512(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.538(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.502(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.531(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.520(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.528(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.514(6) . ?
C13 C14 1.523(5) . ?
C14 C15 1.529(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.521(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.504(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
C13 O1 C19 116.4(3) . . ?
C13 O2 O3 108.5(3) . . ?
C1 O3 O2 110.3(3) . . ?
C1 O4 O5 109.5(3) . . ?
O4 O5 H5 109.5 . . ?
O4 C1 O3 110.9(3) . . ?
O4 C1 C2 113.3(4) . . ?
O3 C1 C2 102.1(3) . . ?
O4 C1 C12 102.5(3) . . ?
O3 C1 C12 113.0(4) . . ?
C2 C1 C12 115.3(3) . . ?
C1 C2 C3 113.8(4) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 113.9(4) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 114.4(4) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 115.4(5) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 114.5(5) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 114.3(4) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 114.5(4) . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 114.4(4) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 114.6(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 114.1(4) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C1 114.9(4) . . ?
C11 C12 H12A 108.6 . . ?
C1 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
O1 C13 O2 110.7(3) . . ?
O1 C13 C18 106.5(3) . . ?
O2 C13 C18 113.0(3) . . ?
O1 C13 C14 113.0(3) . . ?
O2 C13 C14 103.1(3) . . ?
C18 C13 C14 110.8(4) . . ?
C13 C14 C15 111.5(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.4(4) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.2(4) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.9(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 111.0(3) . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        70.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.048