#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/52/2225271.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_2225271
loop_
_publ_author_name
'Jasinski, Jerry P.'
'Butcher, Ray J.'
'Swamy, M. T.'
'Yathirajan, H. S.'
'Narayana, B.'
_publ_section_title
;6-{[(Benzyloxy)carbonyl]oxy}-2-methylhexahydropyrano[3,2-d][1,3]dioxin-7,8-diyl
 bis(chloroacetate)
;
_journal_coeditor_code           HG2627
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o572
_journal_page_last               o573
_journal_paper_doi               10.1107/S1600536810004356
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H22 Cl2 O10'
_chemical_formula_moiety         'C20 H22 Cl2 O10'
_chemical_formula_sum            'C20 H22 Cl2 O10'
_chemical_formula_weight         493.28
_chemical_name_systematic
;6-{[(Benzyloxy)carbonyl]oxy}-2-methylhexahydropyrano[3,2-d][1,3]dioxin-7,8-diyl
 bis(chloroacetate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.17800(10)
_cell_length_b                   14.9165(3)
_cell_length_c                   19.3555(4)
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4859
_cell_measurement_theta_min      4.7865
_cell_volume                     2361.12(7)
_computing_cell_refinement
'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection
'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction
'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.86
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983), 2513 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0397
_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)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3677
_reflns_number_total             5818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2627.cif
_cod_data_source_block           I
_cod_database_code               2225271
_cod_database_fobs_code          2225271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.46237(7) 0.35551(4) 0.03846(3) 0.05778(17) Uani d . 1 . .
Cl Cl2 0.51793(9) 0.59375(5) 0.14719(4) 0.0793(2) Uani d . 1 . .
O O1 1.17773(16) 0.47514(9) 0.26910(8) 0.0450(4) Uani d . 1 . .
O O2 1.42110(16) 0.41973(10) 0.31523(8) 0.0520(4) Uani d . 1 . .
O O3 1.21358(17) 0.23957(9) 0.22343(7) 0.0377(3) Uani d . 1 . .
O O4 1.06875(15) 0.14810(9) 0.15336(7) 0.0371(3) Uani d . 1 . .
O O5 1.29642(18) 0.12683(10) 0.08848(8) 0.0456(4) Uani d . 1 . .
O O6 1.11749(18) 0.01657(9) 0.11327(8) 0.0452(4) Uani d . 1 . .
O O7 0.86643(16) 0.28806(9) 0.11292(7) 0.0376(3) Uani d . 1 . .
O O8 0.63005(18) 0.29606(12) 0.17188(8) 0.0542(4) Uani d . 1 . .
O O9 0.86234(16) 0.43867(9) 0.21585(7) 0.0366(3) Uani d . 1 . .
O O10 0.8181(2) 0.49330(10) 0.10897(8) 0.0553(4) Uani d . 1 . .
C C1 1.1148(2) 0.23894(13) 0.16396(11) 0.0346(5) Uani d . 1 . .
H H1A 1.1759 0.2628 0.1232 0.042 Uiso calc R 1 . .
C C2 0.9602(2) 0.29229(13) 0.17650(10) 0.0340(4) Uani d . 1 . .
H H2A 0.8964 0.2650 0.2152 0.041 Uiso calc R 1 . .
C C3 1.0049(2) 0.38910(13) 0.19405(10) 0.0354(5) Uani d . 1 . .
H H3A 1.0567 0.4189 0.1533 0.043 Uiso calc R 1 . .
C C4 1.1217(2) 0.38731(13) 0.25368(11) 0.0349(5) Uani d . 1 . .
H H4A 1.0646 0.3623 0.2951 0.042 Uiso calc R 1 . .
C C5 1.2792(3) 0.47197(16) 0.32884(14) 0.0512(6) Uani d . 1 . .
H H5A 1.2172 0.4459 0.3686 0.061 Uiso calc R 1 . .
C C6 1.3804(3) 0.32825(15) 0.29908(12) 0.0458(6) Uani d . 1 . .
H H6A 1.3251 0.2997 0.3389 0.055 Uiso calc R 1 . .
H H6B 1.4808 0.2938 0.2885 0.055 Uiso calc R 1 . .
C C7 1.2681(2) 0.32912(13) 0.23705(11) 0.0358(5) Uani d . 1 . .
H H7A 1.3271 0.3535 0.1959 0.043 Uiso calc R 1 . .
C C8 1.1749(3) 0.09907(14) 0.11513(11) 0.0367(5) Uani d . 1 . .
C C9 1.2170(3) -0.04574(16) 0.07276(15) 0.0623(7) Uani d . 1 . .
H H9A 1.3284 -0.0502 0.0924 0.075 Uiso calc R 1 . .
H H9B 1.2256 -0.0250 0.0243 0.075 Uiso calc R 1 . .
C C10 1.1332(3) -0.13444(14) 0.07586(11) 0.0418(5) Uani d . 1 . .
C C11 1.1874(3) -0.20073(18) 0.12047(13) 0.0600(7) Uani d . 1 . .
H H11A 1.2783 -0.1907 0.1500 0.072 Uiso calc R 1 . .
C C12 1.1032(5) -0.2844(2) 0.12081(18) 0.0876(11) Uani d . 1 . .
H H12A 1.1381 -0.3321 0.1497 0.105 Uiso calc R 1 . .
C C13 0.9681(5) -0.2943(2) 0.0776(2) 0.0910(10) Uani d . 1 . .
H H13A 0.9089 -0.3490 0.0780 0.109 Uiso calc R 1 . .
C C14 0.9205(5) -0.2287(3) 0.03579(19) 0.0983(11) Uani d . 1 . .
H H14A 0.8289 -0.2372 0.0063 0.118 Uiso calc R 1 . .
C C15 1.0007(3) -0.1510(2) 0.03498(14) 0.0686(7) Uani d . 1 . .
H H15A 0.9640 -0.1052 0.0046 0.082 Uiso calc R 1 . .
C C16 0.7027(3) 0.28930(13) 0.11876(11) 0.0383(5) Uani d . 1 . .
C C17 0.6253(3) 0.27921(16) 0.04854(12) 0.0501(6) Uani d . 1 . .
H H17A 0.5842 0.2172 0.0430 0.060 Uiso calc R 1 . .
H H17B 0.7084 0.2901 0.0123 0.060 Uiso calc R 1 . .
C C18 0.7850(3) 0.48932(14) 0.16859(13) 0.0395(5) Uani d . 1 . .
C C19 0.6518(3) 0.54010(16) 0.20523(12) 0.0494(6) Uani d . 1 . .
H H19A 0.7019 0.5856 0.2359 0.059 Uiso calc R 1 . .
H H19B 0.5886 0.4981 0.2345 0.059 Uiso calc R 1 . .
C C20 1.3316(3) 0.56632(18) 0.34550(18) 0.0757(9) Uani d . 1 . .
H H20A 1.4078 0.5654 0.3846 0.114 Uiso calc R 1 . .
H H20B 1.2354 0.6022 0.3576 0.114 Uiso calc R 1 . .
H H20C 1.3856 0.5927 0.3052 0.114 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 '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
C4 O1 C5 . . 109.16(16) ?
C5 O2 C6 . . 111.76(15) ?
C1 O3 C7 . . 109.60(15) ?
C8 O4 C1 . . 115.07(15) ?
C8 O6 C9 . . 114.21(17) ?
C16 O7 C2 . . 117.04(15) ?
C18 O9 C3 . . 117.98(16) ?
O3 C1 O4 . . 106.07(15) ?
O3 C1 C2 . . 110.18(15) ?
O4 C1 C2 . . 107.64(14) ?
O3 C1 H1A . . 110.9 ?
O4 C1 H1A . . 110.9 ?
C2 C1 H1A . . 110.9 ?
O7 C2 C1 . . 106.42(15) ?
O7 C2 C3 . . 110.85(15) ?
C1 C2 C3 . . 109.45(15) ?
O7 C2 H2A . . 110.0 ?
C1 C2 H2A . . 110.0 ?
C3 C2 H2A . . 110.0 ?
O9 C3 C4 . . 107.40(14) ?
O9 C3 C2 . . 110.87(15) ?
C4 C3 C2 . . 107.87(15) ?
O9 C3 H3A . . 110.2 ?
C4 C3 H3A . . 110.2 ?
C2 C3 H3A . . 110.2 ?
O1 C4 C3 . . 110.57(16) ?
O1 C4 C7 . . 108.61(15) ?
C3 C4 C7 . . 110.53(16) ?
O1 C4 H4A . . 109.0 ?
C3 C4 H4A . . 109.0 ?
C7 C4 H4A . . 109.0 ?
O2 C5 O1 . . 110.07(17) ?
O2 C5 C20 . . 108.63(18) ?
O1 C5 C20 . . 108.0(2) ?
O2 C5 H5A . . 110.0 ?
O1 C5 H5A . . 110.0 ?
C20 C5 H5A . . 110.0 ?
O2 C6 C7 . . 107.76(18) ?
O2 C6 H6A . . 110.2 ?
C7 C6 H6A . . 110.2 ?
O2 C6 H6B . . 110.2 ?
C7 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
O3 C7 C6 . . 109.09(17) ?
O3 C7 C4 . . 109.16(15) ?
C6 C7 C4 . . 108.45(17) ?
O3 C7 H7A . . 110.0 ?
C6 C7 H7A . . 110.0 ?
C4 C7 H7A . . 110.0 ?
O5 C8 O6 . . 127.48(19) ?
O5 C8 O4 . . 125.60(19) ?
O6 C8 O4 . . 106.92(17) ?
O6 C9 C10 . . 106.67(18) ?
O6 C9 H9A . . 110.4 ?
C10 C9 H9A . . 110.4 ?
O6 C9 H9B . . 110.4 ?
C10 C9 H9B . . 110.4 ?
H9A C9 H9B . . 108.6 ?
C15 C10 C11 . . 119.1(2) ?
C15 C10 C9 . . 120.2(2) ?
C11 C10 C9 . . 120.8(2) ?
C10 C11 C12 . . 118.2(3) ?
C10 C11 H11A . . 120.9 ?
C12 C11 H11A . . 120.9 ?
C13 C12 C11 . . 118.2(3) ?
C13 C12 H12A . . 120.9 ?
C11 C12 H12A . . 120.9 ?
C14 C13 C12 . . 121.4(3) ?
C14 C13 H13A . . 119.3 ?
C12 C13 H13A . . 119.3 ?
C13 C14 C15 . . 120.3(4) ?
C13 C14 H14A . . 119.9 ?
C15 C14 H14A . . 119.9 ?
C14 C15 C10 . . 122.8(3) ?
C14 C15 H15A . . 118.6 ?
C10 C15 H15A . . 118.6 ?
O8 C16 O7 . . 124.80(19) ?
O8 C16 C17 . . 125.23(19) ?
O7 C16 C17 . . 109.96(19) ?
C16 C17 Cl1 . . 110.66(16) ?
C16 C17 H17A . . 109.5 ?
Cl1 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
Cl1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 108.1 ?
O10 C18 O9 . . 125.6(2) ?
O10 C18 C19 . . 126.8(2) ?
O9 C18 C19 . . 107.63(19) ?
C18 C19 Cl2 . . 112.21(17) ?
C18 C19 H19A . . 109.2 ?
Cl2 C19 H19A . . 109.2 ?
C18 C19 H19B . . 109.2 ?
Cl2 C19 H19B . . 109.2 ?
H19A C19 H19B . . 107.9 ?
C5 C20 H20A . . 109.5 ?
C5 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C5 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
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
Cl1 C17 . 1.763(2) ?
Cl2 C19 . 1.761(2) ?
O1 C4 . 1.420(2) ?
O1 C5 . 1.424(3) ?
O2 C5 . 1.423(2) ?
O2 C6 . 1.439(3) ?
O3 C1 . 1.406(2) ?
O3 C7 . 1.433(2) ?
O4 C8 . 1.355(2) ?
O4 C1 . 1.421(2) ?
O5 C8 . 1.194(2) ?
O6 C8 . 1.318(2) ?
O6 C9 . 1.463(3) ?
O7 C16 . 1.343(2) ?
O7 C2 . 1.452(2) ?
O8 C16 . 1.192(2) ?
O9 C18 . 1.345(3) ?
O9 C3 . 1.444(2) ?
O10 C18 . 1.187(3) ?
C1 C2 . 1.513(3) ?
C1 H1A . 1.0000 ?
C2 C3 . 1.528(3) ?
C2 H2A . 1.0000 ?
C3 C4 . 1.499(3) ?
C3 H3A . 1.0000 ?
C4 C7 . 1.513(3) ?
C4 H4A . 1.0000 ?
C5 C20 . 1.506(3) ?
C5 H5A . 1.0000 ?
C6 C7 . 1.512(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 1.0000 ?
C9 C10 . 1.491(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C15 . 1.365(3) ?
C10 C11 . 1.386(3) ?
C11 C12 . 1.426(4) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.393(5) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.328(5) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.331(4) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
C16 C17 . 1.507(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.504(3) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
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
C6 H6B O8 1_655 0.99 2.57 3.235(3) 124.7
C13 H13A O10 1_545 0.95 2.54 3.452(4) 161.5
C17 H17B O5 4_455 0.99 2.42 3.310(3) 149.2
C19 H19A O3 3_755 0.99 2.52 3.460(3) 157.5
C19 H19B O2 1_455 0.99 2.38 3.364(3) 170.0
C20 H20B O4 3_755 0.98 2.59 3.494(3) 153.6
C4 H4A Cg3 3_755 1.00 2.89 3.879(2) 171
C14 H14A Cg3 4_445 0.95 2.87 3.818(4) 173
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 O3 C1 O4 . . . . 178.93(14) ?
C7 O3 C1 C2 . . . . -64.85(19) ?
C8 O4 C1 O3 . . . . -87.73(18) ?
C8 O4 C1 C2 . . . . 154.34(16) ?
C16 O7 C2 C1 . . . . 148.00(16) ?
C16 O7 C2 C3 . . . . -93.07(19) ?
O3 C1 C2 O7 . . . . 179.99(14) ?
O4 C1 C2 O7 . . . . -64.77(19) ?
O3 C1 C2 C3 . . . . 60.1(2) ?
O4 C1 C2 C3 . . . . 175.39(14) ?
C18 O9 C3 C4 . . . . 145.41(17) ?
C18 O9 C3 C2 . . . . -96.97(19) ?
O7 C2 C3 O9 . . . . 71.06(18) ?
C1 C2 C3 O9 . . . . -171.86(16) ?
O7 C2 C3 C4 . . . . -171.62(14) ?
C1 C2 C3 C4 . . . . -54.5(2) ?
C5 O1 C4 C3 . . . . 175.95(16) ?
C5 O1 C4 C7 . . . . -62.6(2) ?
O9 C3 C4 O1 . . . . -64.92(19) ?
C2 C3 C4 O1 . . . . 175.53(15) ?
O9 C3 C4 C7 . . . . 174.79(15) ?
C2 C3 C4 C7 . . . . 55.2(2) ?
C6 O2 C5 O1 . . . . -62.2(2) ?
C6 O2 C5 C20 . . . . 179.8(2) ?
C4 O1 C5 O2 . . . . 63.6(2) ?
C4 O1 C5 C20 . . . . -177.92(18) ?
C5 O2 C6 C7 . . . . 58.2(2) ?
C1 O3 C7 C6 . . . . -177.39(16) ?
C1 O3 C7 C4 . . . . 64.27(19) ?
O2 C6 C7 O3 . . . . -174.90(16) ?
O2 C6 C7 C4 . . . . -56.1(2) ?
O1 C4 C7 O3 . . . . 178.26(15) ?
C3 C4 C7 O3 . . . . -60.3(2) ?
O1 C4 C7 C6 . . . . 59.5(2) ?
C3 C4 C7 C6 . . . . -179.03(16) ?
C9 O6 C8 O5 . . . . -0.7(3) ?
C9 O6 C8 O4 . . . . 179.11(18) ?
C1 O4 C8 O5 . . . . -3.1(3) ?
C1 O4 C8 O6 . . . . 177.14(15) ?
C8 O6 C9 C10 . . . . -179.41(19) ?
O6 C9 C10 C15 . . . . 78.9(3) ?
O6 C9 C10 C11 . . . . -100.5(2) ?
C15 C10 C11 C12 . . . . 1.0(3) ?
C9 C10 C11 C12 . . . . -179.6(2) ?
C10 C11 C12 C13 . . . . -1.7(4) ?
C11 C12 C13 C14 . . . . 1.6(5) ?
C12 C13 C14 C15 . . . . -0.8(6) ?
C13 C14 C15 C10 . . . . 0.1(5) ?
C11 C10 C15 C14 . . . . -0.2(4) ?
C9 C10 C15 C14 . . . . -179.6(3) ?
C2 O7 C16 O8 . . . . 2.2(3) ?
C2 O7 C16 C17 . . . . -176.82(16) ?
O8 C16 C17 Cl1 . . . . 45.1(3) ?
O7 C16 C17 Cl1 . . . . -135.95(16) ?
C3 O9 C18 O10 . . . . 4.4(3) ?
C3 O9 C18 C19 . . . . -174.89(16) ?
O10 C18 C19 Cl2 . . . . 11.2(3) ?
O9 C18 C19 Cl2 . . . . -169.47(15) ?
loop_
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1 ChemSpider 24744447
