#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/47/2204770.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_2204770
loop_
_publ_author_name
'Gao, Shan'
'Gu, Chang-Sheng'
'Huo, Li-Hua'
'Liu, Ji-Wei'
'Zhao, Jing-Gui'
_publ_section_title
catena-Poly[[aqua(2,2'-bipyridine-κ²N,N')zinc(II)]-μ-4-carboxylatophenoxyacetato-κ³O,O':O'']
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1906
_journal_page_last               m1908
_journal_paper_doi               10.1107/S1600536804029654
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C9 H6 O5) (C10 H8 N2) (H2O)]'
_chemical_formula_moiety         'C19 H16 N2 O6 Zn'
_chemical_formula_sum            'C19 H16 N2 O6 Zn'
_chemical_formula_weight         433.73
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridine-κ²N,N')zinc(II)]-μ-4-
carboxylatophenoxyacetato-κ³O,O':O'']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.234(3)
_cell_length_b                   13.210(3)
_cell_length_c                   19.522(4)
_cell_measurement_reflns_used    14284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.29
_cell_volume                     3552.9(14)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16561
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0442
_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)+(0.0464P)²+3.0155P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2998
_reflns_number_total             4067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6435.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204770
_cod_database_fobs_code          2204770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zn1 0.75882(2) 0.29640(2) 0.623469(16) 0.03538(11) Uani d . 1 Zn
N1 0.82413(16) 0.17169(19) 0.69331(13) 0.0399(6) Uani d . 1 N
N2 0.83963(15) 0.37005(18) 0.71436(12) 0.0355(5) Uani d . 1 N
O1 0.63640(15) 0.1974(2) 0.57170(12) 0.0587(6) Uani d . 1 O
O2 0.62354(16) 0.29325(18) 0.66055(15) 0.0623(6) Uani d . 1 O
O3 0.19044(13) 0.13819(16) 0.57095(12) 0.0479(5) Uani d . 1 O
O4 0.21962(15) -0.06730(16) 0.57184(11) 0.0493(5) Uani d . 1 O
O5 0.10898(17) -0.08538(19) 0.46862(12) 0.0603(6) Uani d . 1 O
O1W 0.85504(15) 0.26916(18) 0.56442(10) 0.0444(5) Uani d D 1 O
C1 0.8155(2) 0.0728(2) 0.6790(2) 0.0517(8) Uani d . 1 C
C2 0.8563(3) -0.0004(3) 0.7278(2) 0.0629(10) Uani d . 1 C
C3 0.9086(3) 0.0292(3) 0.7939(2) 0.0638(10) Uani d . 1 C
C4 0.9190(2) 0.1304(3) 0.80874(18) 0.0525(8) Uani d . 1 C
C5 0.87604(18) 0.2007(2) 0.75806(15) 0.0385(6) Uani d . 1 C
C6 0.88325(18) 0.3112(2) 0.76952(14) 0.0383(6) Uani d . 1 C
C7 0.9330(3) 0.3554(3) 0.83300(17) 0.0623(10) Uani d . 1 C
C8 0.9387(3) 0.4585(3) 0.8388(2) 0.0705(11) Uani d . 1 C
C9 0.8958(2) 0.5179(3) 0.78207(19) 0.0587(9) Uani d . 1 C
C10 0.8457(2) 0.4709(2) 0.72087(16) 0.0457(7) Uani d . 1 C
C11 0.5865(2) 0.2350(3) 0.61021(18) 0.0484(8) Uani d . 1 C
C12 0.48087(19) 0.2081(2) 0.59667(15) 0.0393(6) Uani d . 1 C
C13 0.4336(2) 0.1515(2) 0.53859(15) 0.0430(7) Uani d . 1 C
C14 0.3364(2) 0.1263(2) 0.52748(15) 0.0430(7) Uani d . 1 C
C15 0.28554(19) 0.1585(2) 0.57517(16) 0.0385(6) Uani d . 1 C
C16 0.3322(2) 0.2161(2) 0.63359(17) 0.0459(7) Uani d . 1 C
C17 0.4287(2) 0.2403(2) 0.64336(17) 0.0443(7) Uani d . 1 C
C18 0.1366(2) 0.0778(2) 0.51403(18) 0.0475(8) Uani d . 1 C
C19 0.15797(19) -0.0346(2) 0.51880(15) 0.0387(6) Uani d . 1 C
H1W1 0.850(3) 0.3081(18) 0.5296(12) 0.067 Uiso d D 1 H
H1W2 0.864(3) 0.2086(10) 0.5533(17) 0.067 Uiso d D 1 H
H1 0.7805 0.0525 0.6343 0.062 Uiso calc R 1 H
H2 0.8485 -0.0687 0.7162 0.076 Uiso calc R 1 H
H3 0.9363 -0.0187 0.8280 0.077 Uiso calc R 1 H
H4 0.9551 0.1519 0.8529 0.063 Uiso calc R 1 H
H7 0.9622 0.3149 0.8714 0.075 Uiso calc R 1 H
H8 0.9718 0.4883 0.8811 0.085 Uiso calc R 1 H
H9 0.9003 0.5881 0.7848 0.070 Uiso calc R 1 H
H10 0.8148 0.5107 0.6825 0.055 Uiso calc R 1 H
H13 0.4677 0.1300 0.5064 0.052 Uiso calc R 1 H
H14 0.3057 0.0880 0.4883 0.052 Uiso calc R 1 H
H16 0.2983 0.2380 0.6658 0.055 Uiso calc R 1 H
H17 0.4593 0.2793 0.6822 0.053 Uiso calc R 1 H
H18A 0.1488 0.1030 0.4704 0.057 Uiso calc R 1 H
H18B 0.0681 0.0872 0.5108 0.057 Uiso calc R 1 H
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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 O1 . . 90.13(9) yes
N1 Zn1 O2 . . 92.87(9) yes
N2 Zn1 N1 . . 76.43(9) yes
N2 Zn1 O1 . . 149.76(9) yes
N2 Zn1 O2 . . 93.96(9) yes
O1 Zn1 O2 . . 59.30(9) yes
O4 Zn1 N1 3 . 167.74(9) yes
O4 Zn1 N2 3 . 91.83(9) yes
O4 Zn1 O1 3 . 101.94(9) yes
O4 Zn1 O2 3 . 91.45(9) yes
O1W Zn1 N1 . . 88.78(9) yes
O1W Zn1 N2 . . 104.94(9) yes
O1W Zn1 O1 . . 101.67(9) yes
O1W Zn1 O2 . . 160.87(9) yes
O1W Zn1 O4 . 3 90.88(9) yes
Zn1 O1W H1W1 . . 115(2) no
Zn1 O1W H1W2 . . 119(2) no
N1 Zn1 C11 . . 94.09(9) no
N1 C1 C2 . . 122.8(3) no
N1 C1 H1 . . 118.6 no
N1 C5 C4 . . 121.2(3) no
N1 C5 C6 . . 115.1(2) no
N2 Zn1 C11 . . 123.12(11) no
N2 C6 C5 . . 116.7(2) no
N2 C6 C7 . . 120.0(3) no
N2 C10 C9 . . 122.6(3) no
N2 C10 H10 . . 118.7 no
O1 Zn1 C11 . . 29.78(10) no
O1 C11 Zn1 . . 60.71(16) no
O1 C11 C12 . . 119.4(3) no
O2 Zn1 C11 . . 29.69(10) no
O2 C11 Zn1 . . 61.24(17) no
O2 C11 C12 . . 119.2(3) no
O2 C11 O1 . . 121.4(3) no
O3 C15 C14 . . 125.4(3) no
O3 C15 C16 . . 114.8(3) no
O3 C18 C19 . . 116.2(2) no
O3 C18 H18A . . 108.2 no
O3 C18 H18B . . 108.2 no
O4 Zn1 C11 3 . 95.34(9) no
O4 C19 C18 . . 118.5(3) no
O5 C19 O4 . . 127.0(3) no
O5 C19 C18 . . 114.5(3) no
O1W Zn1 C11 . . 131.19(11) no
C1 N1 Zn1 . . 127.1(2) no
C1 N1 C5 . . 118.3(3) no
C1 C2 H2 . . 120.5 no
C2 C1 H1 . . 118.6 no
C2 C3 H3 . . 120.6 no
C3 C2 C1 . . 118.9(3) no
C3 C2 H2 . . 120.5 no
C3 C4 C5 . . 120.0(3) no
C3 C4 H4 . . 120.0 no
C4 C3 C2 . . 118.7(3) no
C4 C3 H3 . . 120.6 no
C4 C5 C6 . . 123.7(3) no
C5 N1 Zn1 . . 114.6(2) no
C5 C4 H4 . . 120.0 no
C6 N2 Zn1 . . 116.99(19) no
C6 C7 H7 . . 120.1 no
C7 C6 C5 . . 123.4(3) no
C7 C8 C9 . . 119.9(3) no
C7 C8 H8 . . 120.0 no
C8 C7 C6 . . 119.8(3) no
C8 C7 H7 . . 120.1 no
C8 C9 C10 . . 118.2(4) no
C8 C9 H9 . . 120.9 no
C9 C8 H8 . . 120.0 no
C9 C10 H10 . . 118.7 no
C10 N2 C6 . . 119.5(3) no
C10 N2 Zn1 . . 123.4(2) no
C10 C9 H9 . . 120.9 no
C11 O1 Zn1 . . 89.5(2) no
C11 O2 Zn1 . . 89.1(2) no
C12 C11 Zn1 . . 173.7(2) no
C12 C13 C14 . . 121.2(3) no
C12 C13 H13 . . 119.4 no
C12 C17 H17 . . 119.3 no
C13 C12 C11 . . 122.1(3) no
C13 C14 H14 . . 120.3 no
C14 C13 H13 . . 119.4 no
C14 C15 C16 . . 119.8(3) no
C15 O3 C18 . . 119.3(2) no
C15 C14 C13 . . 119.5(3) no
C15 C14 H14 . . 120.3 no
C15 C16 H16 . . 120.2 no
C16 C17 C12 . . 121.4(3) no
C16 C17 H17 . . 119.3 no
C17 C12 C11 . . 119.5(3) no
C17 C12 C13 . . 118.5(3) no
C17 C16 C15 . . 119.7(3) no
C17 C16 H16 . . 120.2 no
C19 O4 Zn1 . 3_445 138.5(2) no
C19 C18 H18A . . 108.2 no
C19 C18 H18B . . 108.2 no
H1W1 O1W H1W2 . . 111.0(17) no
H18A C18 H18B . . 107.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.191(2) yes
Zn1 N2 . 2.096(2) yes
Zn1 O1 . 2.210(2) yes
Zn1 O2 . 2.221(3) yes
Zn1 O4 3 2.070(2) yes
Zn1 O1W . 2.032(2) yes
O1 C11 . 1.258(4) yes
O2 C11 . 1.255(4) yes
O4 C19 . 1.254(3) yes
O5 C19 . 1.246(4) yes
Zn1 C11 . 2.534(3) no
N1 C1 . 1.335(4) no
N1 C5 . 1.350(4) no
N2 C6 . 1.346(3) no
N2 C10 . 1.339(4) no
O3 C15 . 1.362(3) no
O3 C18 . 1.425(4) no
O4 Zn1 3_445 2.070(2) no
O1W H1W1 . 0.84(3) no
O1W H1W2 . 0.85(3) no
C1 C2 . 1.379(5) no
C1 H1 . 0.9300 no
C2 C3 . 1.375(5) no
C2 H2 . 0.9300 no
C3 C4 . 1.368(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.383(4) no
C4 H4 . 0.9300 no
C5 C6 . 1.476(4) no
C6 C7 . 1.391(4) no
C7 C8 . 1.368(5) no
C7 H7 . 0.9300 no
C8 C9 . 1.369(5) no
C8 H8 . 0.9300 no
C9 C10 . 1.376(4) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.503(4) no
C12 C13 . 1.383(4) no
C12 C17 . 1.380(4) no
C13 C14 . 1.386(4) no
C13 H13 . 0.9300 no
C14 C15 . 1.383(4) no
C14 H14 . 0.9300 no
C15 C16 . 1.393(4) no
C16 C17 . 1.376(4) no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
C18 C19 . 1.514(4) no
C18 H18A . 0.9700 no
C18 H18B . 0.9700 no
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
O1W H1W1 O1 7_656 0.84(3) 2.04(2) 2.726(3) 139(3) yes
O1W H1W2 O5 5_656 0.85(3) 1.75(3) 2.596(3) 176(4) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Zn1 N1 C1 C2 . -177.1(2) no
Zn1 N1 C5 C4 . 177.9(2) no
Zn1 N1 C5 C6 . -2.5(3) no
Zn1 N2 C6 C5 . 4.8(3) no
Zn1 N2 C6 C7 . -176.0(2) no
Zn1 N2 C10 C9 . 177.2(2) no
Zn1 O1 C11 O2 . -8.5(3) no
Zn1 O1 C11 C12 . 172.7(2) no
Zn1 O2 C11 O1 . 8.5(3) no
Zn1 O2 C11 C12 . -172.8(2) no
Zn1 O4 C19 O5 3_445 -17.1(5) no
Zn1 O4 C19 C18 3_445 161.1(2) no
N1 Zn1 N2 C6 . -4.56(18) no
N1 Zn1 N2 C10 . 178.7(2) no
N1 Zn1 O1 C11 . 98.03(18) no
N1 Zn1 O2 C11 . -93.22(19) no
N1 Zn1 C11 O1 . -83.08(18) no
N1 Zn1 C11 O2 . 88.63(19) no
N1 C1 C2 C3 . -0.4(5) no
N1 C5 C6 N2 . -1.4(3) yes
N1 C5 C6 C7 . 179.4(3) no
N2 Zn1 N1 C1 . -178.2(3) no
N2 Zn1 N1 C5 . 3.72(18) no
N2 Zn1 O1 C11 . 35.6(3) no
N2 Zn1 O2 C11 . -169.81(19) no
N2 Zn1 C11 O1 . -159.54(16) no
N2 Zn1 C11 O2 . 12.2(2) no
N2 C6 C7 C8 . -1.1(5) no
O1 Zn1 N1 C1 . 29.1(3) no
O1 Zn1 N1 C5 . -148.93(19) no
O1 Zn1 N2 C6 . 61.3(3) no
O1 Zn1 N2 C10 . -115.5(3) no
O1 Zn1 O2 C11 . -4.78(17) no
O1 Zn1 C11 O2 . 171.7(3) no
O1 C11 C12 C17 . 173.1(3) no
O1 C11 C12 C13 . -6.9(4) yes
O2 Zn1 N1 C1 . 88.4(3) no
O2 Zn1 N1 C5 . -89.67(19) no
O2 Zn1 N2 C6 . 87.45(19) no
O2 Zn1 N2 C10 . -89.3(2) no
O2 Zn1 O1 C11 . 4.77(17) no
O2 Zn1 C11 O1 . -171.7(3) no
O2 C11 C12 C13 . 174.3(3) no
O2 C11 C12 C17 . -5.7(4) no
O3 C15 C16 C17 . 179.5(3) no
O3 C18 C19 O4 . 0.8(4) no
O3 C18 C19 O5 . 179.3(3) no
O4 Zn1 N1 C1 3 -161.1(4) no
O4 Zn1 N1 C5 3 20.8(5) no
O4 Zn1 N2 C6 3 179.03(19) no
O4 Zn1 N2 C10 3 2.3(2) no
O4 Zn1 O1 C11 3 -79.76(18) no
O4 Zn1 O2 C11 3 98.26(19) no
O4 Zn1 C11 O1 3 104.77(18) no
O4 Zn1 C11 O2 3 -83.53(19) no
O1W Zn1 N1 C1 . -72.5(3) no
O1W Zn1 N1 C5 . 109.40(19) no
O1W Zn1 N2 C6 . -89.57(19) no
O1W Zn1 N2 C10 . 93.7(2) no
O1W Zn1 O1 C11 . -173.18(17) no
O1W Zn1 O2 C11 . 1.4(4) no
O1W Zn1 C11 O1 . 8.9(2) no
O1W Zn1 C11 O2 . -179.41(17) no
C1 N1 C5 C4 . -0.3(4) no
C1 N1 C5 C6 . 179.3(2) no
C1 C2 C3 C4 . -0.6(5) no
C2 C3 C4 C5 . 1.1(5) no
C3 C4 C5 N1 . -0.6(4) no
C3 C4 C5 C6 . 179.8(3) no
C4 C5 C6 N2 . 178.2(3) no
C4 C5 C6 C7 . -1.0(4) no
C5 N1 C1 C2 . 0.9(4) no
C5 C6 C7 C8 . 178.1(3) no
C6 N2 C10 C9 . 0.5(4) no
C6 C7 C8 C9 . -0.1(6) no
C7 C8 C9 C10 . 1.5(6) no
C8 C9 C10 N2 . -1.7(5) no
C10 N2 C6 C5 . -178.3(2) no
C10 N2 C6 C7 . 0.9(4) no
C11 Zn1 N1 C1 . 58.7(3) no
C11 Zn1 N1 C5 . -119.4(2) no
C11 Zn1 N2 C6 . 81.4(2) no
C11 Zn1 N2 C10 . -95.3(2) no
C11 C12 C13 C14 . 179.1(3) no
C11 C12 C17 C16 . -179.0(3) no
C12 C13 C14 C15 . 0.3(5) no
C13 C12 C17 C16 . 1.0(5) no
C13 C14 C15 O3 . -179.3(3) no
C13 C14 C15 C16 . 0.2(4) no
C14 C15 C16 C17 . 0.0(5) no
C15 O3 C18 C19 . 74.7(3) yes
C15 C16 C17 C12 . -0.6(5) no
C17 C12 C13 C14 . -0.8(4) no
C18 O3 C15 C14 . 0.9(4) yes
C18 O3 C15 C16 . -178.5(3) no
