#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/58/2205804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205804
loop_
_publ_author_name
'J. Radha Krishna'
'N. Jagadeesh Kumar'
'M. Krishnaiah'
'C. Venkata Rao'
'Y. Koteswara Rao'
'Vedavati G. Puranik'
_publ_section_title
(E)-1-(2-Hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1323
_journal_page_last               o1325
_journal_paper_doi               10.1107/S1600536805010731
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H16 O5'
_chemical_formula_moiety         'C17 H16 O5'
_chemical_formula_sum            'C17 H16 O5'
_chemical_formula_weight         300.30
_chemical_name_systematic
;
(E)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                111.911(2)
_cell_angle_beta                 111.296(2)
_cell_angle_gamma                92.437(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6831(13)
_cell_length_b                   11.8477(13)
_cell_length_c                   12.9212(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.86
_cell_volume                     1512.9(3)
_computing_cell_refinement       'SAINT (Bruker 2002)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'enCIFer (CCDC, 2003) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       ω
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0699P)²+0.2158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4667
_reflns_number_total             5298
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6064.cif
_cod_data_source_block           I
_cod_database_code               2205804
_cod_database_fobs_code          2205804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
H8' 0.4238(15) 0.1300(15) 0.4727(15) 0.057(4) Uiso d 1 H
H5 0.5515(15) 1.1255(14) 0.9027(14) 0.050(4) Uiso d 1 H
H11' 0.5620(16) 0.2444(15) 0.6258(14) 0.058(4) Uiso d 1 H
H16A 0.353(2) 0.342(2) 0.812(2) 0.091(7) Uiso d 1 H
H30' 0.748(2) 0.0775(19) 0.3801(19) 0.086(6) Uiso d 1 H
H12' 0.7127(15) 0.4088(15) 0.7894(15) 0.057(4) Uiso d 1 H
H7' 0.3561(17) -0.0579(17) 0.2443(17) 0.072(5) Uiso d 1 H
H6' 0.0225(16) 0.0537(16) 0.4318(17) 0.065(5) Uiso d 1 H
H16B 0.250(3) 0.285(2) 0.682(2) 0.105(8) Uiso d 1 H
H6 0.6021(16) 1.3339(15) 0.9462(15) 0.062(5) Uiso d 1 H
H5' 0.2331(16) 0.0981(16) 0.4639(16) 0.062(4) Uiso d 1 H
H3' 0.1399(18) -0.1514(18) 0.1169(18) 0.080(6) Uiso d 1 H
H16C 0.3471(19) 0.203(2) 0.7290(18) 0.088(6) Uiso d 1 H
H2' -0.0682(19) -0.1925(19) 0.0867(19) 0.084(6) Uiso d 1 H
H12 0.3329(17) 0.5838(16) 0.5177(17) 0.068(5) Uiso d 1 H
H2 0.9127(18) 1.3793(18) 1.2438(18) 0.075(5) Uiso d 1 H
H8 0.5423(15) 0.9107(14) 0.8581(15) 0.054(4) Uiso d 1 H
H10' -0.210(2) -0.1510(19) 0.169(2) 0.080(6) Uiso d 1 H
H7 0.735(2) 0.9755(19) 1.0845(19) 0.082(6) Uiso d 1 H
H3 0.8621(19) 1.1705(19) 1.1998(18) 0.084(6) Uiso d 1 H
H30 0.612(2) 0.599(2) 0.9573(19) 0.084(6) Uiso d 1 H
H11 0.4510(17) 0.7591(18) 0.6936(16) 0.072(5) Uiso d 1 H
H10 0.858(2) 1.5282(18) 1.1771(19) 0.075(6) Uiso d 1 H
H17A 0.316(3) 0.391(3) 0.361(3) 0.129(10) Uiso d 1 H
H17C 0.205(2) 0.268(2) 0.315(2) 0.104(7) Uiso d 1 H
H17B 0.181(3) 0.407(3) 0.370(2) 0.128(10) Uiso d 1 H
O4B 0.81864(9) 0.13960(9) 0.43893(9) 0.0514(3) Uani d 1 O
O4A 0.56505(10) 0.52184(10) 0.89926(10) 0.0555(3) Uani d 1 O
O5B 0.58986(9) 0.01706(9) 0.33105(9) 0.0574(3) Uani d 1 O
O5A 0.66468(10) 0.75337(9) 1.00635(9) 0.0590(3) Uani d 1 O
O3B 0.99764(9) 0.33500(10) 0.63751(9) 0.0561(3) Uani d 1 O
O3A 0.42074(10) 0.32499(8) 0.69194(10) 0.0523(3) Uani d 1 O
O1B -0.16175(9) -0.09641(10) 0.24611(11) 0.0565(3) Uani d 1 O
C2'' 0.78607(12) 0.20946(11) 0.52819(12) 0.0399(3) Uani d 1 C
C1'' 0.66422(12) 0.18679(12) 0.52408(12) 0.0408(3) Uani d 1 C
O1A 0.79011(11) 1.49682(10) 1.11591(12) 0.0649(3) Uani d 1 O
C3'' 0.87705(12) 0.30951(12) 0.62784(12) 0.0430(3) Uani d 1 C
C2' 0.50193(12) 0.54449(12) 0.80181(12) 0.0425(3) Uani d 1 C
C3' 0.42508(12) 0.44209(12) 0.69486(13) 0.0438(3) Uani d 1 C
C8A 0.59956(14) 0.89845(13) 0.92402(14) 0.0494(3) Uani d 1 C
C6'' 0.64155(13) 0.26178(14) 0.62381(13) 0.0498(3) Uani d 1 C
C1' 0.51258(13) 0.66513(12) 0.80428(13) 0.0453(3) Uani d 1 C
C2A 0.62663(13) 1.17616(12) 0.97245(12) 0.0451(3) Uani d 1 C
C9A 0.59565(13) 0.77173(12) 0.91638(13) 0.0466(3) Uani d 1 C
C2B 0.17049(13) 0.03618(14) 0.38509(13) 0.0500(3) Uani d 1 C
C8B 0.43588(12) 0.07687(13) 0.40661(14) 0.0470(3) Uani d 1 C
C4B -0.04143(12) -0.07427(12) 0.25752(13) 0.0446(3) Uani d 1 C
O2B 0.94290(10) 0.47966(11) 0.81543(10) 0.0672(3) Uani d 1 O
C9B 0.56524(12) 0.08740(12) 0.41557(12) 0.0427(3) Uani d 1 C
O2A 0.29525(11) 0.34961(9) 0.48814(10) 0.0662(3) Uani d 1 O
C3A 0.65597(13) 1.29971(13) 0.99703(14) 0.0483(3) Uani d 1 C
C4'' 0.84834(13) 0.38370(13) 0.72369(13) 0.0485(3) Uani d 1 C
C1B 0.20934(12) -0.02494(13) 0.29279(12) 0.0463(3) Uani d 1 C
C3B 0.04733(13) 0.01236(14) 0.36842(13) 0.0511(3) Uani d 1 C
C4A 0.76404(13) 1.37618(12) 1.09712(13) 0.0498(3) Uani d 1 C
C4' 0.36294(14) 0.45639(13) 0.58791(13) 0.0507(3) Uani d 1 C
C5'' 0.73100(14) 0.35860(15) 0.72309(14) 0.0542(4) Uani d 1 C
C6' 0.44453(16) 0.67546(14) 0.69509(14) 0.0591(4) Uani d 1 C
C7B 0.34015(13) -0.00582(14) 0.30982(14) 0.0509(3) Uani d 1 C
C1A 0.70377(15) 1.12490(13) 1.04545(13) 0.0538(4) Uani d 1 C
C5B -0.00588(15) -0.13434(17) 0.16430(15) 0.0668(5) Uani d 1 C
C5' 0.37259(17) 0.57430(15) 0.58852(15) 0.0634(4) Uani d 1 C
C7A 0.68259(17) 0.99392(14) 1.02086(16) 0.0620(4) Uani d 1 C
C6B 0.11796(15) -0.11036(18) 0.18185(16) 0.0691(5) Uani d 1 C
C10A 0.33669(18) 0.28699(16) 0.7341(2) 0.0605(4) Uani d 1 C
C5A 0.84008(17) 1.32817(15) 1.17280(16) 0.0699(5) Uani d 1 C
C6A 0.81015(19) 1.20420(16) 1.14713(17) 0.0760(6) Uani d 1 C
C10B 1.00922(17) 0.36184(18) 0.54291(17) 0.0726(5) Uani d 1 C
H33A 1.0963 0.3782 0.5579 0.109 Uiso d 1 H
H33B 0.9746 0.4335 0.5412 0.109 Uiso d 1 H
H33C 0.9646 0.2919 0.4657 0.109 Uiso d 1 H
C11B 0.91473(19) 0.56961(18) 0.90748(17) 0.0826(6) Uani d 1 C
H34A 0.9892 0.6316 0.9661 0.124 Uiso d 1 H
H34B 0.8847 0.5296 0.9478 0.124 Uiso d 1 H
H34C 0.8513 0.6083 0.8706 0.124 Uiso d 1 H
C11A 0.2435(3) 0.3540(2) 0.37230(18) 0.0892(7) Uani d 1 C
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_publ_flag
C2'' O4B H30' 107.0(13) n
C2' O4A H30 103.2(13) n
C3'' O3B C10B 115.89(12) n
C3' O3A C10A 116.56(11) n
C4B O1B H10' 108.3(13) n
O4B C2'' C3'' 117.65(11) n
O4B C2'' C1'' 122.73(11) n
C3'' C2'' C1'' 119.61(11) n
C6'' C1'' C2'' 118.16(12) n
C6'' C1'' C9B 121.83(12) y
C2'' C1'' C9B 120.01(11) y
C4A O1A H10 105.4(14) n
O3B C3'' C4'' 118.00(12) n
O3B C3'' C2'' 122.14(12) n
C4'' C3'' C2'' 119.81(12) n
O4A C2' C3' 116.61(11) n
O4A C2' C1' 122.81(12) n
C3' C2' C1' 120.57(12) n
O3A C3' C4' 119.52(12) n
O3A C3' C2' 119.96(12) n
C4' C3' C2' 120.19(12) n
C7A C8A C9A 121.14(14) y
C7A C8A H8 120.4(10) n
C9A C8A H8 118.5(10) n
C5'' C6'' C1'' 122.57(13) n
C5'' C6'' H11' 117.7(10) n
C1'' C6'' H11' 119.7(10) n
C6' C1' C2' 117.07(12) n
C6' C1' C9A 122.74(12) y
C2' C1' C9A 120.15(12) y
C3A C2A C1A 121.31(13) n
C3A C2A H5 118.3(9) n
C1A C2A H5 120.4(9) n
O5A C9A C1' 119.11(12) y
O5A C9A C8A 119.97(12) y
C1' C9A C8A 120.92(12) y
C3B C2B C1B 121.64(13) n
C3B C2B H5' 119.7(10) n
C1B C2B H5' 118.7(10) n
C7B C8B C9B 122.84(14) y
C7B C8B H8' 120.4(10) n
C9B C8B H8' 116.7(10) n
O1B C4B C5B 122.64(13) n
O1B C4B C3B 117.88(12) n
C5B C4B C3B 119.47(13) n
C4'' O2B C11B 118.07(13) n
O5B C9B C8B 120.69(12) y
O5B C9B C1'' 120.46(11) y
C8B C9B C1'' 118.79(12) y
C4' O2A C11A 118.41(14) n
C2A C3A C4A 120.07(14) n
C2A C3A H6 120.5(10) n
C4A C3A H6 119.4(10) n
O2B C4'' C5'' 123.90(13) n
O2B C4'' C3'' 115.16(12) n
C5'' C4'' C3'' 120.94(13) n
C2B C1B C6B 117.13(13) n
C2B C1B C7B 122.77(12) y
C6B C1B C7B 120.06(13) y
C2B C3B C4B 120.02(13) n
C2B C3B H6' 120.8(11) n
C4B C3B H6' 119.2(11) n
O1A C4A C5A 122.62(13) n
O1A C4A C3A 117.75(13) n
C5A C4A C3A 119.63(13) n
O2A C4' C3' 115.15(12) n
O2A C4' C5' 124.89(14) n
C3' C4' C5' 119.96(13) n
C6'' C5'' C4'' 118.81(13) n
C6'' C5'' H12' 120.8(10) n
C4'' C5'' H12' 120.4(10) n
C5' C6' C1' 122.51(13) n
C5' C6' H11 118.5(10) n
C1' C6' H11 119.0(11) n
C8B C7B C1B 127.06(14) y
C8B C7B H7' 117.9(12) n
C1B C7B H7' 115.0(12) n
C2A C1A C6A 117.55(13) n
C2A C1A C7A 124.26(13) y
C6A C1A C7A 118.17(14) y
C4B C5B C6B 120.19(14) n
C4B C5B H2' 119.3(12) n
C6B C5B H2' 120.5(12) n
C6' C5' C4' 119.60(14) n
C6' C5' H12 120.2(11) n
C4' C5' H12 120.1(11) n
C8A C7A C1A 129.86(15) y
C8A C7A H7 116.0(13) n
C1A C7A H7 114.1(13) n
C5B C6B C1B 121.53(15) n
C5B C6B H3' 118.8(12) n
C1B C6B H3' 119.7(12) n
O3A C10A H16A 110.6(14) n
O3A C10A H16B 109.2(14) n
H16A C10A H16B 107.5(19) n
O3A C10A H16C 106.5(12) n
H16A C10A H16C 112.1(18) n
H16B C10A H16C 110.9(18) n
C4A C5A C6A 119.85(15) n
C4A C5A H2 121.3(12) n
C6A C5A H2 118.9(11) n
C5A C6A C1A 121.55(16) n
C5A C6A H3 120.3(13) n
C1A C6A H3 118.2(13) n
O3B C10B H33A 109.5 n
O3B C10B H33B 109.5 n
H33A C10B H33B 109.5 n
O3B C10B H33C 109.5 n
H33A C10B H33C 109.5 n
H33B C10B H33C 109.5 n
O2B C11B H34A 109.5 n
O2B C11B H34B 109.5 n
H34A C11B H34B 109.5 n
O2B C11B H34C 109.5 n
H34A C11B H34C 109.5 n
H34B C11B H34C 109.5 n
O2A C11A H17A 106.6(16) n
O2A C11A H17C 104.0(14) n
H17A C11A H17C 114(2) n
O2A C11A H17B 110.2(16) n
H17A C11A H17B 110(2) n
H17C C11A H17B 111(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O4B C2'' 1.3391(16) y
O4B H30' 0.93(2) n
O4A C2' 1.3401(16) y
O4A H30 0.92(2) n
O5B C9B 1.2406(17) y
O5A C9A 1.2538(17) y
O3B C3'' 1.3782(15) n
O3B C10B 1.421(2) n
O3A C3' 1.3720(15) n
O3A C10A 1.4133(18) n
O1B C4B 1.3622(16) n
O1B H10' 0.90(2) n
C2'' C3'' 1.3973(18) n
C2'' C1'' 1.4154(17) n
C1'' C6'' 1.3905(19) n
C1'' C9B 1.4711(18) y
O1A C4A 1.3583(17) n
O1A H10 0.83(2) n
C3'' C4'' 1.391(2) n
C2' C3' 1.3938(19) n
C2' C1' 1.4169(18) n
C3' C4' 1.386(2) n
C8A C7A 1.325(2) y
C8A C9A 1.4650(19) y
C8A H8 0.939(17) n
C6'' C5'' 1.371(2) n
C6'' H11' 0.955(17) n
C1' C6' 1.400(2) n
C1' C9A 1.4644(19) y
C2A C3A 1.3755(19) n
C2A C1A 1.388(2) n
C2A H5 0.959(16) n
C2B C3B 1.375(2) n
C2B C1B 1.389(2) n
C2B H5' 0.983(17) n
C8B C7B 1.323(2) y
C8B C9B 1.4693(18) y
C8B H8' 0.917(17) n
C4B C5B 1.371(2) n
C4B C3B 1.384(2) n
O2B C4'' 1.3617(17) n
O2B C11B 1.424(2) n
O2A C4' 1.3583(17) n
O2A C11A 1.418(2) n
C3A C4A 1.389(2) n
C3A H6 0.956(17) n
C4'' C5'' 1.387(2) n
C1B C6B 1.390(2) n
C1B C7B 1.4575(19) y
C3B H6' 0.939(19) n
C4A C5A 1.377(2) n
C4' C5' 1.394(2) n
C5'' H12' 0.948(17) n
C6' C5' 1.371(2) n
C6' H11 0.998(19) n
C7B H7' 0.931(19) n
C1A C6A 1.395(2) n
C1A C7A 1.453(2) y
C5B C6B 1.380(2) n
C5B H2' 0.96(2) n
C5' H12 0.915(19) n
C7A H7 0.94(2) n
C6B H3' 0.93(2) n
C10A H16A 0.91(2) n
C10A H16B 0.99(3) n
C10A H16C 0.99(2) n
C5A C6A 1.378(2) n
C5A H2 0.95(2) n
C6A H3 0.96(2) n
C10B H33A 0.9600 n
C10B H33B 0.9600 n
C10B H33C 0.9600 n
C11B H34A 0.9600 n
C11B H34B 0.9600 n
C11B H34C 0.9600 n
C11A H17A 1.02(3) n
C11A H17C 0.97(3) n
C11A H17B 0.98(3) n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4A H30 O5A . 0.92(2) 1.70(3) 2.5534(17) 153(2) y
O4B H30' O5B . 0.94(2) 1.74(2) 2.5784(16) 147(2) y
O1A H10 O3B 2_777 0.83(2) 2.27(2) 3.0616(17) 160(2) y
O1A H10 O2B 2_777 0.83(2) 2.30(3) 2.8855(19) 128(2) y
O1B H10' O5A 1_444 0.90(2) 1.92(2) 2.8093(16) 169(2) y
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_publ_flag
O4B C2'' C1'' C6'' 177.44(12) n
C3'' C2'' C1'' C6'' -3.52(19) n
O4B C2'' C1'' C9B -3.48(19) n
C3'' C2'' C1'' C9B 175.55(11) n
C10B O3B C3'' C4'' -121.96(15) n
C10B O3B C3'' C2'' 60.76(18) n
O4B C2'' C3'' O3B -1.82(19) n
C1'' C2'' C3'' O3B 179.09(12) n
O4B C2'' C3'' C4'' -179.05(12) n
C1'' C2'' C3'' C4'' 1.87(19) n
C10A O3A C3' C4' -101.61(17) n
C10A O3A C3' C2' 84.99(17) n
O4A C2' C3' O3A -2.47(18) n
C1' C2' C3' O3A 176.56(11) n
O4A C2' C3' C4' -175.83(12) n
C1' C2' C3' C4' 3.2(2) n
C2'' C1'' C6'' C5'' 2.3(2) n
C9B C1'' C6'' C5'' -176.78(13) n
O4A C2' C1' C6' 178.05(13) n
C3' C2' C1' C6' -0.9(2) n
O4A C2' C1' C9A 0.3(2) n
C3' C2' C1' C9A -178.69(12) n
C6' C1' C9A O5A -171.72(15) n
C2' C1' C9A O5A 5.9(2) n
C6' C1' C9A C8A 7.8(2) n
C2' C1' C9A C8A -174.55(12) y
C7A C8A C9A O5A 5.8(2) y
C7A C8A C9A C1' -173.69(15) y
C7B C8B C9B O5B -0.4(2) y
C7B C8B C9B C1'' 176.69(13) y
C6'' C1'' C9B O5B -175.65(13) n
C2'' C1'' C9B O5B 5.31(19) n
C6'' C1'' C9B C8B 7.24(19) n
C2'' C1'' C9B C8B -171.80(12) y
C1A C2A C3A C4A -0.6(2) n
C11B O2B C4'' C5'' -9.2(2) n
C11B O2B C4'' C3'' 171.09(16) n
O3B C3'' C4'' O2B 3.53(19) n
C2'' C3'' C4'' O2B -179.13(12) n
O3B C3'' C4'' C5'' -176.17(13) n
C2'' C3'' C4'' C5'' 1.2(2) n
C3B C2B C1B C6B 0.8(2) n
C3B C2B C1B C7B -177.02(14) n
C1B C2B C3B C4B -0.1(2) n
O1B C4B C3B C2B 178.78(13) n
C5B C4B C3B C2B -1.0(2) n
C2A C3A C4A O1A 178.65(13) n
C2A C3A C4A C5A -1.3(2) n
C11A O2A C4' C3' -171.33(19) n
C11A O2A C4' C5' 8.8(3) n
O3A C3' C4' O2A 3.76(19) n
C2' C3' C4' O2A 177.15(12) n
O3A C3' C4' C5' -176.39(14) n
C2' C3' C4' C5' -3.0(2) n
C1'' C6'' C5'' C4'' 0.7(2) n
O2B C4'' C5'' C6'' 177.86(14) n
C3'' C4'' C5'' C6'' -2.5(2) n
C2' C1' C6' C5' -1.6(2) n
C9A C1' C6' C5' 176.10(16) n
C9B C8B C7B C1B 179.01(13) y
C2B C1B C7B C8B -6.7(3) n
C6B C1B C7B C8B 175.54(17) y
C3A C2A C1A C6A 2.1(2) n
C3A C2A C1A C7A -176.20(15) n
O1B C4B C5B C6B -178.49(16) n
C3B C4B C5B C6B 1.3(3) n
C1' C6' C5' C4' 1.8(3) n
O2A C4' C5' C6' -179.64(16) n
C3' C4' C5' C6' 0.5(3) n
C9A C8A C7A C1A 178.67(16) y
C2A C1A C7A C8A 7.8(3) n
C6A C1A C7A C8A -170.5(2) y
C4B C5B C6B C1B -0.5(3) n
C2B C1B C6B C5B -0.5(3) n
C7B C1B C6B C5B 177.36(17) n
O1A C4A C5A C6A -178.39(18) n
C3A C4A C5A C6A 1.6(3) n
C4A C5A C6A C1A 0.0(3) n
C2A C1A C6A C5A -1.8(3) n
C7A C1A C6A C5A 176.6(2) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4512710
