#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206965
loop_
_publ_author_name
'Gao, Jiabin'
'Bhadbhade, Mohan M.'
'Bishop, Roger'
_publ_section_title
;
 Different crystal forms of a rich hydrogen bond acceptor compound
 resulting from alternative C--H⋯O and orthogonal
 CO⋯CO molecular interaction patterns
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              138
_journal_paper_doi               10.1039/c1ce05728f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C19 H23.5 O10.5'
_chemical_formula_weight         419.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.021(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3769(5)
_cell_length_b                   8.3198(4)
_cell_length_c                   21.4511(10)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.934
_cell_measurement_theta_min      2.813
_cell_volume                     2010.56(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Long blocks'
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+1.7795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                2586
_reflns_number_total             3522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05728f.txt
_cod_data_source_block           jiabin36
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C19 H23.50 O10.50'
_cod_database_code               7206965
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'
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_group
O1 O 0.2570(2) 0.4694(3) 0.41273(10) 0.0443(6) Uani 1 1 d . .
H1O1 H 0.3220 0.5042 0.4039 0.067 Uiso 1 1 calc R .
O2 O -0.05606(18) 0.1782(3) 0.17423(9) 0.0360(5) Uani 1 1 d . .
H1O2 H -0.1260 0.1628 0.1813 0.054 Uiso 1 1 calc R .
O3 O 0.44095(19) 0.4548(3) 0.34212(10) 0.0410(6) Uani 1 1 d . .
O4 O 0.41927(18) 0.2744(2) 0.26276(10) 0.0368(5) Uani 1 1 d . .
O5 O 0.1504(2) 0.1247(3) 0.47624(10) 0.0456(6) Uani 1 1 d . .
O6 O 0.00279(19) 0.3042(3) 0.46832(9) 0.0375(5) Uani 1 1 d . .
O7 O -0.21566(18) 0.1049(2) 0.25474(10) 0.0365(5) Uani 1 1 d . .
O8 O -0.13706(18) 0.0761(2) 0.35685(9) 0.0349(5) Uani 1 1 d . .
O9 O 0.1896(2) -0.0705(3) 0.18234(11) 0.0442(6) Uani 1 1 d . .
O10 O 0.23380(19) 0.1518(2) 0.13250(9) 0.0366(5) Uani 1 1 d . .
C1 C 0.2035(2) 0.1477(3) 0.29528(13) 0.0268(6) Uani 1 1 d . .
H1 H 0.2520 0.0472 0.2970 0.032 Uiso 1 1 calc R .
C2 C 0.2746(2) 0.2830(3) 0.32878(13) 0.0298(7) Uani 1 1 d . .
C3 C 0.2203(3) 0.3469(3) 0.37446(13) 0.0300(7) Uani 1 1 d . .
C4 C 0.1020(3) 0.2732(3) 0.37999(13) 0.0284(6) Uani 1 1 d . .
H4 H 0.0375 0.3509 0.3642 0.034 Uiso 1 1 calc R .
C5 C 0.0978(2) 0.1272(3) 0.33416(13) 0.0263(6) Uani 1 1 d . .
H5 H 0.1045 0.0236 0.3580 0.032 Uiso 1 1 calc R .
C6 C -0.0089(2) 0.1269(3) 0.28489(13) 0.0275(6) Uani 1 1 d . .
C7 C 0.0187(2) 0.1614(3) 0.22789(13) 0.0270(6) Uani 1 1 d . .
C8 C 0.1487(2) 0.1853(3) 0.22625(13) 0.0269(6) Uani 1 1 d . .
H8 H 0.1648 0.2995 0.2157 0.032 Uiso 1 1 calc R .
C9 C 0.3851(3) 0.3468(4) 0.31297(14) 0.0332(7) Uani 1 1 d . .
C10 C 0.5265(3) 0.3327(5) 0.24197(18) 0.0492(9) Uani 1 1 d . .
H10A H 0.5197 0.4486 0.2342 0.074 Uiso 1 1 calc R .
H10B H 0.5387 0.2775 0.2030 0.074 Uiso 1 1 calc R .
H10C H 0.5941 0.3115 0.2745 0.074 Uiso 1 1 calc R .
C11 C 0.0898(3) 0.2242(4) 0.44697(14) 0.0316(7) Uani 1 1 d . .
C12 C -0.0229(3) 0.2611(4) 0.53037(14) 0.0453(9) Uani 1 1 d . .
H12A H -0.0610 0.1552 0.5287 0.068 Uiso 1 1 calc R .
H12C H -0.0763 0.3413 0.5447 0.068 Uiso 1 1 calc R .
H12B H 0.0512 0.2576 0.5598 0.068 Uiso 1 1 calc R .
C13 C -0.1302(3) 0.1033(3) 0.29620(14) 0.0304(7) Uani 1 1 d . .
C14 C -0.2543(3) 0.0601(4) 0.37419(17) 0.0438(8) Uani 1 1 d . .
H14A H -0.2958 0.1633 0.3684 0.066 Uiso 1 1 calc R .
H14B H -0.2482 0.0274 0.4184 0.066 Uiso 1 1 calc R .
H14C H -0.2986 -0.0215 0.3476 0.066 Uiso 1 1 calc R .
C15 C 0.1927(2) 0.0731(3) 0.17873(13) 0.0289(7) Uani 1 1 d . .
C16 C 0.2727(3) 0.0508(5) 0.08410(15) 0.0473(9) Uani 1 1 d . .
H16A H 0.3433 -0.0098 0.1019 0.071 Uiso 1 1 calc R .
H16B H 0.2919 0.1182 0.0494 0.071 Uiso 1 1 calc R .
H16C H 0.2091 -0.0243 0.0682 0.071 Uiso 1 1 calc R .
C1H C 0.5769(8) 0.1377(9) 0.5285(3) 0.0984(12) Uani 0.65 1 d PDU 1
H1H H 0.6590 0.1222 0.5179 0.118 Uiso 0.65 1 calc PR 1
C1H' C 0.5010(15) 0.1456(15) 0.5405(3) 0.0987(13) Uani 0.35 1 d PDU 2
H1H' H 0.4193 0.1626 0.5514 0.118 Uiso 0.35 1 calc PR 2
C2H C 0.4910(5) 0.1567(6) 0.4700(2) 0.0954(11) Uani 1 1 d DU .
H2H1 H 0.5245 0.2349 0.4424 0.115 Uiso 1 1 calc R 1
H2H2 H 0.4172 0.2041 0.4815 0.115 Uiso 1 1 calc R 1
C3H C 0.4587(5) 0.0059(6) 0.4324(2) 0.0901(12) Uani 1 1 d DU .
H3H1 H 0.5273 -0.0264 0.4115 0.108 Uiso 1 1 calc R .
H3H2 H 0.3919 0.0305 0.3991 0.108 Uiso 1 1 calc R .
O1H O 0.5724(8) 0.2787(8) 0.5679(4) 0.1043(13) Uani 0.50 1 d PDU .
H1OH H 0.581(6) 0.246(5) 0.6063(6) 0.060 Uiso 0.50 1 d PD .
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'
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
C3 O1 H1O1 109.5 . .
C7 O2 H1O2 109.5 . .
C9 O4 C10 116.8(2) . .
C11 O6 C12 116.7(2) . .
C13 O8 C14 116.7(2) . .
C15 O10 C16 115.0(2) . .
C2 C1 C8 114.9(2) . .
C2 C1 C5 103.2(2) . .
C8 C1 C5 107.0(2) . .
C2 C1 H1 110.5 . .
C8 C1 H1 110.5 . .
C5 C1 H1 110.5 . .
C3 C2 C9 122.0(3) . .
C3 C2 C1 112.0(3) . .
C9 C2 C1 126.0(3) . .
O1 C3 C2 128.0(3) . .
O1 C3 C4 118.0(3) . .
C2 C3 C4 114.0(2) . .
C3 C4 C11 112.7(2) . .
C3 C4 C5 102.5(2) . .
C11 C4 C5 112.9(2) . .
C3 C4 H4 109.5 . .
C11 C4 H4 109.5 . .
C5 C4 H4 109.5 . .
C6 C5 C4 113.4(2) . .
C6 C5 C1 103.4(2) . .
C4 C5 C1 107.0(2) . .
C6 C5 H5 110.9 . .
C4 C5 H5 110.9 . .
C1 C5 H5 110.9 . .
C7 C6 C13 122.3(3) . .
C7 C6 C5 112.1(3) . .
C13 C6 C5 125.5(3) . .
C6 C7 O2 127.4(3) . .
C6 C7 C8 114.2(2) . .
O2 C7 C8 118.5(2) . .
C7 C8 C15 110.7(2) . .
C7 C8 C1 102.5(2) . .
C15 C8 C1 112.9(2) . .
C7 C8 H8 110.1 . .
C15 C8 H8 110.1 . .
C1 C8 H8 110.1 . .
O3 C9 O4 123.7(3) . .
O3 C9 C2 123.8(3) . .
O4 C9 C2 112.5(3) . .
O4 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 124.7(3) . .
O5 C11 C4 124.1(3) . .
O6 C11 C4 111.3(2) . .
O6 C12 H12A 109.5 . .
O6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
O6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
H12C C12 H12B 109.5 . .
O7 C13 O8 124.3(3) . .
O7 C13 C6 123.8(3) . .
O8 C13 C6 111.9(2) . .
O8 C14 H14A 109.5 . .
O8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O9 C15 O10 123.9(3) . .
O9 C15 C8 123.7(3) . .
O10 C15 C8 112.5(2) . .
O10 C16 H16A 109.5 . .
O10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1H C1H C2H 109.5(5) . .
O1H C1H C3H 106.0(6) . 3_656
C2H C1H C3H 110.4(6) . 3_656
O1H C1H H1H 110.3 . .
C2H C1H H1H 110.3 . .
C3H C1H H1H 110.3 3_656 .
C3H C1H' O1H 112.2(9) 3_656 .
C3H C1H' C2H 115.9(10) 3_656 .
O1H C1H' C2H 108.7(6) . .
C3H C1H' H1H' 106.5 3_656 .
O1H C1H' H1H' 106.5 . .
C2H C1H' H1H' 106.5 . .
C1H C2H C1H' 36.5(7) . .
C1H C2H C3H 116.4(5) . .
C1H' C2H C3H 117.7(5) . .
C1H C2H H2H1 108.2 . .
C1H' C2H H2H1 131.3 . .
C3H C2H H2H1 108.2 . .
C1H C2H H2H2 108.2 . .
C1H' C2H H2H2 73.8 . .
C3H C2H H2H2 108.2 . .
H2H1 C2H H2H2 107.3 . .
C1H' C3H C2H 118.3(4) 3_656 .
C1H' C3H C1H 36.4(6) 3_656 3_656
C2H C3H C1H 114.6(4) . 3_656
C1H' C3H H3H1 73.7 3_656 .
C2H C3H H3H1 108.6 . .
C1H C3H H3H1 108.6 3_656 .
C1H' C3H H3H2 130.1 3_656 .
C2H C3H H3H2 108.6 . .
C1H C3H H3H2 108.6 3_656 .
H3H1 C3H H3H2 107.6 . .
C1H' O1H C1H 37.7(7) . .
C1H' O1H H1OH 97.5(5) . .
C1H O1H H1OH 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.338(3) .
O1 H1O1 0.8400 .
O2 C7 1.339(3) .
O2 H1O2 0.8400 .
O3 C9 1.221(4) .
O4 C9 1.338(4) .
O4 C10 1.440(4) .
O5 C11 1.198(4) .
O6 C11 1.327(4) .
O6 C12 1.447(4) .
O7 C13 1.222(3) .
O8 C13 1.333(4) .
O8 C14 1.440(4) .
O9 C15 1.198(3) .
O10 C15 1.327(3) .
O10 C16 1.452(4) .
C1 C2 1.508(4) .
C1 C8 1.556(4) .
C1 C5 1.565(4) .
C1 H1 1.0000 .
C2 C3 1.339(4) .
C2 C9 1.448(4) .
C3 C4 1.499(4) .
C4 C11 1.518(4) .
C4 C5 1.559(4) .
C4 H4 1.0000 .
C5 C6 1.495(4) .
C5 H5 1.0000 .
C6 C7 1.335(4) .
C6 C13 1.448(4) .
C7 C8 1.498(4) .
C8 C15 1.518(4) .
C8 H8 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 H12A 0.9800 .
C12 H12C 0.9800 .
C12 H12B 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C1H O1H 1.450(4) .
C1H C2H 1.487(4) .
C1H C3H 1.546(10) 3_656
C1H H1H 1.0000 .
C1H' C3H 1.435(15) 3_656
C1H' O1H 1.449(4) .
C1H' C2H 1.503(4) .
C1H' H1H' 1.0000 .
C2H C3H 1.509(4) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
C3H C1H' 1.435(15) 3_656
C3H C1H 1.546(10) 3_656
C3H H3H1 0.9900 .
C3H H3H2 0.9900 .
O1H H1OH 0.860(4) .
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
O1 H1O1 O3 0.84 2.06 2.752(3) 138.8 .
O2 H1O2 O7 0.84 2.05 2.743(3) 139.4 .
O1 H1O1 O1H 0.84 2.21 2.848(8) 133.1 3_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 C1 C2 C3 110.5(3) . .
C5 C1 C2 C3 -5.6(3) . .
C8 C1 C2 C9 -66.1(4) . .
C5 C1 C2 C9 177.8(3) . .
C9 C2 C3 O1 -2.2(5) . .
C1 C2 C3 O1 -179.0(3) . .
C9 C2 C3 C4 175.0(2) . .
C1 C2 C3 C4 -1.8(3) . .
O1 C3 C4 C11 -52.6(3) . .
C2 C3 C4 C11 130.0(3) . .
O1 C3 C4 C5 -174.2(2) . .
C2 C3 C4 C5 8.3(3) . .
C3 C4 C5 C6 -124.6(2) . .
C11 C4 C5 C6 113.9(3) . .
C3 C4 C5 C1 -11.2(3) . .
C11 C4 C5 C1 -132.7(2) . .
C2 C1 C5 C6 130.4(2) . .
C8 C1 C5 C6 8.8(3) . .
C2 C1 C5 C4 10.4(3) . .
C8 C1 C5 C4 -111.2(2) . .
C4 C5 C6 C7 108.6(3) . .
C1 C5 C6 C7 -7.0(3) . .
C4 C5 C6 C13 -67.6(3) . .
C1 C5 C6 C13 176.8(2) . .
C13 C6 C7 O2 -0.5(4) . .
C5 C6 C7 O2 -176.7(2) . .
C13 C6 C7 C8 178.6(2) . .
C5 C6 C7 C8 2.3(3) . .
C6 C7 C8 C15 124.2(3) . .
O2 C7 C8 C15 -56.6(3) . .
C6 C7 C8 C1 3.5(3) . .
O2 C7 C8 C1 -177.3(2) . .
C2 C1 C8 C7 -121.4(2) . .
C5 C1 C8 C7 -7.5(3) . .
C2 C1 C8 C15 119.4(3) . .
C5 C1 C8 C15 -126.7(2) . .
C10 O4 C9 O3 -1.8(4) . .
C10 O4 C9 C2 178.1(2) . .
C3 C2 C9 O3 5.1(5) . .
C1 C2 C9 O3 -178.6(3) . .
C3 C2 C9 O4 -174.9(3) . .
C1 C2 C9 O4 1.5(4) . .
C12 O6 C11 O5 -3.0(4) . .
C12 O6 C11 C4 176.2(2) . .
C3 C4 C11 O5 -62.8(4) . .
C5 C4 C11 O5 52.8(4) . .
C3 C4 C11 O6 118.1(3) . .
C5 C4 C11 O6 -126.4(3) . .
C14 O8 C13 O7 -4.8(4) . .
C14 O8 C13 C6 176.5(2) . .
C7 C6 C13 O7 3.7(4) . .
C5 C6 C13 O7 179.5(3) . .
C7 C6 C13 O8 -177.6(3) . .
C5 C6 C13 O8 -1.9(4) . .
C16 O10 C15 O9 1.8(4) . .
C16 O10 C15 C8 -177.5(2) . .
C7 C8 C15 O9 -61.8(3) . .
C1 C8 C15 O9 52.6(4) . .
C7 C8 C15 O10 117.6(3) . .
C1 C8 C15 O10 -128.1(2) . .
O1H C1H C2H C1H' -61.9(7) . .
C3H C1H C2H C1H' 54.5(11) 3_656 .
O1H C1H C2H C3H -163.5(7) . .
C3H C1H C2H C3H -47.1(9) 3_656 .
C3H C1H' C2H C1H -65.9(14) 3_656 .
O1H C1H' C2H C1H 61.5(7) . .
C3H C1H' C2H C3H 31.9(14) 3_656 .
O1H C1H' C2H C3H 159.3(9) . .
C1H C2H C3H C1H' 8.4(11) . 3_656
C1H' C2H C3H C1H' -32.7(16) . 3_656
C1H C2H C3H C1H 49.1(10) . 3_656
C1H' C2H C3H C1H 7.9(11) . 3_656
C3H C1H' O1H C1H 68.2(14) 3_656 .
C2H C1H' O1H C1H -61.2(7) . .
C2H C1H O1H C1H' 62.9(7) . .
C3H C1H O1H C1H' -56.2(11) 3_656 .
