#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201669.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_7201669
loop_
_publ_author_name
'Gonnade, Rajesh G.'
'Bhadbhade, Mohan M.'
'Shashidhar, Mysore S.'
_publ_section_title
;
 Crystal-to-crystal transformation amongst dimorphs of racemic
 2,6-di-O-(p-halo benzoyl)-myo-inositol 1,3,5-orthoformates that
 achieves halogen bonding contacts
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              288
_journal_paper_doi               10.1039/b712528c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C21 H16 Cl2 O8'
_chemical_formula_sum            'C21 H16 Cl2 O8'
_chemical_formula_weight         467.24
_chemical_name_common
'2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate'
_chemical_name_systematic
;
2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate
;
_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           SHELXL-97
_cell_angle_alpha                106.843(11)
_cell_angle_beta                 98.733(12)
_cell_angle_gamma                91.059(12)
_cell_formula_units_Z            2
_cell_length_a                   6.794(5)
_cell_length_b                   11.545(9)
_cell_length_c                   13.565(10)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.75
_cell_volume                     1004.3(13)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2003), Platon (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scan'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small block'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0474
_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)+(0.0585P)²+0.4529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3152
_reflns_number_total             3506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712528c.txt
_cod_data_source_block           FormII_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1004.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl -0.35021(16) 0.08985(9) 0.13313(9) 0.1220(5) Uani 1 1 d . . .
Cl2 Cl 1.39702(14) 0.65454(9) 0.01041(7) 0.0948(3) Uani 1 1 d . . .
O1 O 0.3196(2) 0.79418(13) 0.46379(11) 0.0420(4) Uani 1 1 d . . .
O2 O 0.3479(2) 0.54017(12) 0.35031(11) 0.0413(4) Uani 1 1 d . . .
O3 O 0.4963(2) 0.68798(13) 0.56395(11) 0.0426(4) Uani 1 1 d . . .
O4 O 0.9326(2) 0.67614(16) 0.43885(15) 0.0568(5) Uani 1 1 d . . .
O5 O 0.6015(2) 0.88610(13) 0.58100(11) 0.0460(4) Uani 1 1 d . . .
O6 O 0.7134(2) 0.80621(13) 0.31401(11) 0.0436(4) Uani 1 1 d . . .
O7 O 0.4496(3) 0.4626(2) 0.19759(16) 0.0890(7) Uani 1 1 d . . .
O8 O 0.8621(2) 0.99171(14) 0.35063(13) 0.0535(4) Uani 1 1 d . . .
C1 C 0.4330(3) 0.75262(18) 0.37975(16) 0.0370(4) Uani 1 1 d . . .
C2 C 0.5120(3) 0.63071(17) 0.37924(16) 0.0363(4) Uani 1 1 d . . .
C3 C 0.6216(3) 0.64070(19) 0.48688(17) 0.0386(5) Uani 1 1 d . . .
C4 C 0.8060(3) 0.7285(2) 0.51028(18) 0.0425(5) Uani 1 1 d . . .
C5 C 0.7319(3) 0.85006(19) 0.50348(17) 0.0408(5) Uani 1 1 d . . .
C6 C 0.6058(3) 0.84598(19) 0.39986(16) 0.0388(5) Uani 1 1 d . . .
C7 C 0.4385(3) 0.80214(19) 0.56048(17) 0.0431(5) Uani 1 1 d . . .
C8 C 0.3342(3) 0.46057(19) 0.25485(17) 0.0443(5) Uani 1 1 d . . .
C9 C 0.1607(3) 0.37124(19) 0.22879(17) 0.0430(5) Uani 1 1 d . . .
C10 C 0.1654(5) 0.2657(2) 0.1484(2) 0.0658(7) Uani 1 1 d . . .
C11 C 0.0090(5) 0.1787(3) 0.1206(3) 0.0757(9) Uani 1 1 d . . .
C12 C -0.1511(4) 0.1989(2) 0.1717(2) 0.0674(8) Uani 1 1 d . . .
C13 C -0.1610(4) 0.3031(3) 0.2500(2) 0.0605(7) Uani 1 1 d . . .
C14 C -0.0029(3) 0.3896(2) 0.2793(2) 0.0482(5) Uani 1 1 d . . .
C15 C 0.8466(3) 0.88631(19) 0.30221(16) 0.0389(5) Uani 1 1 d . . .
C16 C 0.9747(3) 0.82710(19) 0.22503(16) 0.0399(5) Uani 1 1 d . . .
C17 C 1.1229(3) 0.8975(2) 0.20572(19) 0.0486(5) Uani 1 1 d . . .
C18 C 1.2531(4) 0.8450(3) 0.1395(2) 0.0587(7) Uani 1 1 d . . .
C19 C 1.2345(4) 0.7221(3) 0.09343(19) 0.0581(7) Uani 1 1 d . . .
C20 C 1.0894(4) 0.6504(3) 0.1121(2) 0.0588(6) Uani 1 1 d . . .
C21 C 0.9580(4) 0.7026(2) 0.17744(18) 0.0504(6) Uani 1 1 d . . .
H1 H 0.347(3) 0.7496(18) 0.3201(17) 0.033(5) Uiso 1 1 d . . .
H2 H 0.596(3) 0.6097(18) 0.3331(16) 0.031(5) Uiso 1 1 d . . .
H3 H 0.650(3) 0.568(2) 0.4934(16) 0.035(5) Uiso 1 1 d . . .
H4 H 0.867(4) 0.738(2) 0.582(2) 0.055(7) Uiso 1 1 d . . .
H5 H 0.833(3) 0.908(2) 0.5230(17) 0.042(6) Uiso 1 1 d . . .
H6 H 0.560(3) 0.919(2) 0.4051(17) 0.040(6) Uiso 1 1 d . . .
H7 H 0.358(3) 0.8334(18) 0.6149(17) 0.036(5) Uiso 1 1 d . . .
H10 H 0.273(5) 0.256(3) 0.114(2) 0.081(10) Uiso 1 1 d . . .
H11 H 0.023(5) 0.113(3) 0.068(3) 0.097(11) Uiso 1 1 d . . .
H13 H -0.275(5) 0.314(3) 0.285(2) 0.085(10) Uiso 1 1 d . . .
H14 H -0.011(4) 0.460(2) 0.3306(19) 0.050(7) Uiso 1 1 d . . .
H17 H 1.137(4) 0.979(2) 0.2372(19) 0.052(7) Uiso 1 1 d . . .
H18 H 1.354(5) 0.891(3) 0.126(2) 0.078(9) Uiso 1 1 d . . .
H20 H 1.077(4) 0.569(2) 0.083(2) 0.052(7) Uiso 1 1 d . . .
H21 H 0.859(4) 0.653(2) 0.1888(19) 0.056(7) Uiso 1 1 d . . .
H4A H 1.039(5) 0.717(3) 0.454(2) 0.080(10) Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C1 110.49(16) . . ?
C8 O2 C2 115.41(16) . . ?
C7 O3 C3 110.23(15) . . ?
C4 O4 H4A 110(2) . . ?
C7 O5 C5 111.58(15) . . ?
C15 O6 C6 117.43(16) . . ?
O1 C1 C2 110.03(16) . . ?
O1 C1 C6 106.89(16) . . ?
C2 C1 C6 109.77(17) . . ?
O1 C1 H1 105.4(13) . . ?
C2 C1 H1 112.9(13) . . ?
C6 C1 H1 111.6(13) . . ?
O2 C2 C3 110.50(16) . . ?
O2 C2 C1 109.43(16) . . ?
C3 C2 C1 108.48(17) . . ?
O2 C2 H2 109.0(13) . . ?
C3 C2 H2 109.3(13) . . ?
C1 C2 H2 110.0(13) . . ?
O3 C3 C2 110.37(17) . . ?
O3 C3 C4 108.33(17) . . ?
C2 C3 C4 108.82(17) . . ?
O3 C3 H3 104.5(13) . . ?
C2 C3 H3 111.3(13) . . ?
C4 C3 H3 113.4(13) . . ?
O4 C4 C5 114.96(19) . . ?
O4 C4 C3 107.26(18) . . ?
C5 C4 C3 106.93(17) . . ?
O4 C4 H4 112.3(15) . . ?
C5 C4 H4 108.1(14) . . ?
C3 C4 H4 106.9(15) . . ?
O5 C5 C6 105.83(17) . . ?
O5 C5 C4 106.05(17) . . ?
C6 C5 C4 114.74(18) . . ?
O5 C5 H5 105.8(14) . . ?
C6 C5 H5 112.4(14) . . ?
C4 C5 H5 111.3(14) . . ?
O6 C6 C1 106.49(16) . . ?
O6 C6 C5 112.28(18) . . ?
C1 C6 C5 107.52(17) . . ?
O6 C6 H6 112.0(14) . . ?
C1 C6 H6 110.1(14) . . ?
C5 C6 H6 108.4(14) . . ?
O3 C7 O5 112.33(18) . . ?
O3 C7 O1 110.64(16) . . ?
O5 C7 O1 110.86(17) . . ?
O3 C7 H7 108.7(12) . . ?
O5 C7 H7 106.6(12) . . ?
O1 C7 H7 107.6(12) . . ?
O7 C8 O2 123.1(2) . . ?
O7 C8 C9 124.0(2) . . ?
O2 C8 C9 112.93(18) . . ?
C14 C9 C10 119.6(2) . . ?
C14 C9 C8 123.3(2) . . ?
C10 C9 C8 117.1(2) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 121(2) . . ?
C9 C10 H10 119(2) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 126(2) . . ?
C10 C11 H11 115(2) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 Cl1 118.7(2) . . ?
C13 C12 Cl1 119.4(3) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 119.5(19) . . ?
C14 C13 H13 122(2) . . ?
C9 C14 C13 120.3(3) . . ?
C9 C14 H14 121.0(16) . . ?
C13 C14 H14 118.7(16) . . ?
O8 C15 O6 123.47(19) . . ?
O8 C15 C16 124.88(19) . . ?
O6 C15 C16 111.62(18) . . ?
C17 C16 C21 119.5(2) . . ?
C17 C16 C15 118.6(2) . . ?
C21 C16 C15 121.72(19) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.1(16) . . ?
C16 C17 H17 120.4(15) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 119.2(19) . . ?
C17 C18 H18 121.6(19) . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 Cl2 119.8(2) . . ?
C20 C19 Cl2 118.9(2) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 122.1(16) . . ?
C21 C20 H20 118.2(16) . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 H21 118.8(16) . . ?
C16 C21 H21 121.4(16) . . ?
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
Cl1 C12 1.740(3) . ?
Cl2 C19 1.731(3) . ?
O1 C7 1.410(3) . ?
O1 C1 1.444(2) . ?
O2 C8 1.342(3) . ?
O2 C2 1.441(2) . ?
O3 C7 1.394(3) . ?
O3 C3 1.439(3) . ?
O4 C4 1.406(3) . ?
O4 H4A 0.82(3) . ?
O5 C7 1.398(3) . ?
O5 C5 1.451(3) . ?
O6 C15 1.341(2) . ?
O6 C6 1.436(3) . ?
O7 C8 1.189(3) . ?
O8 C15 1.198(3) . ?
C1 C2 1.514(3) . ?
C1 C6 1.516(3) . ?
C1 H1 0.92(2) . ?
C2 C3 1.506(3) . ?
C2 H2 0.90(2) . ?
C3 C4 1.531(3) . ?
C3 H3 0.89(2) . ?
C4 C5 1.523(3) . ?
C4 H4 0.97(3) . ?
C5 C6 1.519(3) . ?
C5 H5 0.91(2) . ?
C6 H6 0.90(2) . ?
C7 H7 0.98(2) . ?
C8 C9 1.482(3) . ?
C9 C14 1.381(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.92(3) . ?
C11 C12 1.365(5) . ?
C11 H11 0.90(4) . ?
C12 C13 1.365(4) . ?
C13 C14 1.382(3) . ?
C13 H13 0.96(3) . ?
C14 H14 0.91(3) . ?
C15 C16 1.485(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.91(3) . ?
C18 C19 1.369(4) . ?
C18 H18 0.93(3) . ?
C19 C20 1.375(4) . ?
C20 C21 1.377(3) . ?
C20 H20 0.91(3) . ?
C21 H21 0.93(3) . ?
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
C17 H17 O5 0.91(3) 2.83(3) 3.480(3) 129.2(19) 2_776
O4 H4A O1 0.82(3) 2.06(3) 2.866(3) 168(3) 1_655
C3 H3 O2 0.89(2) 2.75(2) 3.440(3) 134.9(16) 2_666
C5 H5 O8 0.91(2) 2.50(2) 3.305(3) 148.5(18) 2_776
C6 H6 O5 0.90(2) 2.49(2) 3.380(3) 174.2(19) 2_676
C7 H7 O8 0.98(2) 2.51(2) 3.248(3) 132.3(15) 2_676
C13 H13 O3 0.96(3) 2.73(3) 3.630(4) 157(3) 2_566
C14 H14 O4 0.91(3) 2.57(3) 3.466(4) 166(2) 1_455
C18 H18 Cl1 0.93(3) 2.99(3) 3.898(4) 164(2) 1_765
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 O1 C1 C2 57.8(2) . . . . ?
C7 O1 C1 C6 -61.3(2) . . . . ?
C8 O2 C2 C3 -132.26(19) . . . . ?
C8 O2 C2 C1 108.4(2) . . . . ?
O1 C1 C2 O2 68.1(2) . . . . ?
C6 C1 C2 O2 -174.58(15) . . . . ?
O1 C1 C2 C3 -52.6(2) . . . . ?
C6 C1 C2 C3 64.8(2) . . . . ?
C7 O3 C3 C2 -59.3(2) . . . . ?
C7 O3 C3 C4 59.8(2) . . . . ?
O2 C2 C3 O3 -66.7(2) . . . . ?
C1 C2 C3 O3 53.3(2) . . . . ?
O2 C2 C3 C4 174.56(15) . . . . ?
C1 C2 C3 C4 -65.5(2) . . . . ?
O3 C3 C4 O4 175.79(16) . . . . ?
C2 C3 C4 O4 -64.2(2) . . . . ?
O3 C3 C4 C5 -60.4(2) . . . . ?
C2 C3 C4 C5 59.6(2) . . . . ?
C7 O5 C5 C6 61.3(2) . . . . ?
C7 O5 C5 C4 -61.0(2) . . . . ?
O4 C4 C5 O5 178.63(16) . . . . ?
C3 C4 C5 O5 59.7(2) . . . . ?
O4 C4 C5 C6 62.2(2) . . . . ?
C3 C4 C5 C6 -56.7(2) . . . . ?
C15 O6 C6 C1 165.97(17) . . . . ?
C15 O6 C6 C5 -76.6(2) . . . . ?
O1 C1 C6 O6 -177.95(15) . . . . ?
C2 C1 C6 O6 62.7(2) . . . . ?
O1 C1 C6 C5 61.5(2) . . . . ?
C2 C1 C6 C5 -57.8(2) . . . . ?
O5 C5 C6 O6 -177.50(15) . . . . ?
C4 C5 C6 O6 -60.9(2) . . . . ?
O5 C5 C6 C1 -60.7(2) . . . . ?
C4 C5 C6 C1 55.9(2) . . . . ?
C3 O3 C7 O5 -60.5(2) . . . . ?
C3 O3 C7 O1 64.0(2) . . . . ?
C5 O5 C7 O3 62.1(2) . . . . ?
C5 O5 C7 O1 -62.3(2) . . . . ?
C1 O1 C7 O3 -63.6(2) . . . . ?
C1 O1 C7 O5 61.7(2) . . . . ?
C2 O2 C8 O7 0.8(3) . . . . ?
C2 O2 C8 C9 -178.93(16) . . . . ?
O7 C8 C9 C14 -159.8(3) . . . . ?
O2 C8 C9 C14 19.9(3) . . . . ?
O7 C8 C9 C10 19.2(4) . . . . ?
O2 C8 C9 C10 -161.1(2) . . . . ?
C14 C9 C10 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 Cl1 178.3(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
Cl1 C12 C13 C14 -179.38(19) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C6 O6 C15 O8 -9.6(3) . . . . ?
C6 O6 C15 C16 168.49(17) . . . . ?
O8 C15 C16 C17 -0.6(3) . . . . ?
O6 C15 C16 C17 -178.67(19) . . . . ?
O8 C15 C16 C21 175.1(2) . . . . ?
O6 C15 C16 C21 -3.0(3) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C15 C16 C17 C18 176.0(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 Cl2 -179.80(19) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
Cl2 C19 C20 C21 -179.61(19) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C15 C16 C21 C20 -175.3(2) . . . . ?
