#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006820.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_2006820
loop_
_publ_author_name
'Pakhomova, Svetlana'
'Kratochvíl, Bohumil'
'Lellek, Vít'
'Stibor, Ivan'
_publ_contact_author
;
  Svetlana Pakhomova
  Department of Solid State Chemistry
  Institute of Chemical Technology
  Technicka 5, 166 28 Prague 6,
  Czech Republic
;
_publ_section_title
;
 Methyl
 3',6'-Bis(chloromethyl)-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1871
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270197010172
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H22 Cl2 O4'
_chemical_formula_sum            'C26 H22 Cl2 O4'
_chemical_formula_weight         469.34
_chemical_name_systematic
;methyl
 3',6'-bis(chloromethyl)-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5840(10)
_cell_length_b                   16.066(3)
_cell_length_c                   16.097(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      48
_cell_volume                     2217.0(6)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (B.A. Frenz & Associates, 1982)'
_computing_data_reduction        SDP
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8369
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.90
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type
'semi-empirical, based on \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          .0664
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1171P)²+0.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2026
_refine_ls_wR_factor_obs         .1892
_reflns_number_observed          3684
_reflns_number_total             4125
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1060.cif
_cod_data_source_block           lellek
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.9778P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.9778P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006820
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+z
-1/2-x,-1/2+y,-1/2-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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 .4745(2) .26502(7) .07249(7) .1000(4) Uani d . 1 . Cl
Cl2 -.31649(11) .51083(7) .29913(8) .0946(4) Uani d . 1 . Cl
O1 .2618(2) .14265(12) .36153(10) .0474(4) Uani d . 1 . O
O2 .1827(5) .0169(2) .4727(2) .0714(13) Uani d P .801(9) . O
O3 .3714(5) -.0014(2) .5721(3) .0539(9) Uani d P .801(9) . O
O2A .321(2) -.0010(6) .4495(7) .072(6) Uani d P .199(9) . O
O3A .306(3) .0195(8) .5849(8) .056(4) Uani d P .199(9) . O
O4 .5718(2) .24491(13) .28421(14) .0564(5) Uani d . 1 . O
C1 .3941(3) .25716(15) .42693(14) .0392(5) Uani d . 1 . C
C2 .3373(3) .17786(15) .43152(14) .0377(5) Uani d . 1 . C
C3 .3622(3) .12955(14) .50586(14) .0384(5) Uani d . 1 . C
C4 .4446(3) .1634(2) .57324(15) .0423(5) Uani d . 1 . C
H4 .456(3) .1331(18) .6216(18) .044(7) Uiso d . 1 . H
C5 .5919(4) .2792(2) .6411(2) .0540(7) Uani d . 1 . C
H5 .598(4) .252(3) .685(3) .072(11) Uiso d . 1 . H
C6 .6530(4) .3572(2) .6382(2) .0611(8) Uani d . 1 . C
H6 .716(4) .378(3) .690(2) .076(10) Uiso d . 1 . H
C7 .6289(4) .4050(2) .5651(2) .0607(8) Uani d . 1 . C
H7 .673(5) .455(3) .562(3) .095(13) Uiso d . 1 . H
C8 .5447(3) .3742(2) .4969(2) .0524(6) Uani d . 1 . C
H8 .538(4) .403(2) .453(2) .052(8) Uiso d . 1 . H
C9 .4809(3) .29281(15) .49744(15) .0412(5) Uani d . 1 . C
C10 .5047(3) .2449(2) .5715(2) .0427(5) Uani d . 1 . C
C11 .2995(3) .0434(2) .5118(2) .0476(6) Uani d . 1 . C
C12 .0975(4) .1501(3) .3576(2) .0639(8) Uani d . 1 . C
H121 .051(5) .115(3) .316(3) .086(12) Uiso d . 1 . H
H122 .053(8) .209(5) .356(4) .15(2) Uiso d . 1 . H
H123 .063(5) .141(3) .407(3) .087(13) Uiso d . 1 . H
C13 .3016(5) -.0800(2) .5898(3) .0692(9) Uani d . 1 . C
H131 .197(5) -.073(2) .602(2) .071(10) Uiso d . 1 . H
H132 .292(4) -.114(3) .541(3) .073(11) Uiso d . 1 . H
H133 .389(8) -.110(5) .614(4) .15(2) Uiso d . 1 . H
C1' .3623(3) .30896(15) .35007(14) .0401(5) Uani d . 1 . C
C2' .4548(3) .3034(2) .2841(2) .0444(5) Uani d . 1 . C
C3' .4291(3) .3558(2) .2125(2) .0518(6) Uani d . 1 . C
C4' .3121(3) .4130(2) .2110(2) .0500(6) Uani d . 1 . C
H4' .294(4) .446(2) .162(2) .062(9) Uiso d . 1 . H
C5' .0924(3) .4805(2) .2748(2) .0485(6) Uani d . 1 . C
H5' .071(4) .516(2) .233(2) .065(10) Uiso d . 1 . H
C6' -.0042(3) .4874(2) .3381(2) .0508(6) Uani d . 1 . C
C7' .0161(3) .4325(2) .4070(2) .0502(6) Uani d . 1 . C
H7' -.058(3) .4371(18) .4521(18) .045(7) Uiso d . 1 . H
C8' .1336(3) .3756(2) .4114(2) .0452(6) Uani d . 1 . C
H8' .145(3) .346(2) .4489(19) .044(8) Uiso d . 1 . H
C9' .2372(3) .36735(14) .34714(14) .0391(5) Uani d . 1 . C
C10' .2135(3) .4209(2) .27654(15) .0431(5) Uani d . 1 . C
C11' .7222(4) .2729(3) .3169(3) .0773(11) Uani d . 1 . C
H111 .789(5) .236(3) .306(3) .075(11) Uiso d . 1 . H
H112 .727(6) .280(3) .385(3) .106(15) Uiso d . 1 . H
H113 .750(5) .318(3) .283(3) .092(13) Uiso d . 1 . H
C12' .5304(4) .3501(3) .1408(2) .0696(9) Uani d . 1 . C
H124 .643(5) .341(3) .153(2) .080(11) Uiso d . 1 . H
H125 .520(5) .397(3) .098(3) .085(12) Uiso d . 1 . H
C13' -.1297(5) .5529(2) .3369(3) .0733(9) Uani d . 1 . C
H134 -.110(6) .594(4) .296(3) .114(17) Uiso d . 1 . H
H135 -.1516 .5770 .3986 .097(13) Uiso d . 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 0.0181 0.0091 'SHELXL93 (Sheldrick, 1993)'
H H 0.0000 0.0000 'SHELXL93 (Sheldrick, 1993)'
O O 0.0492 0.0322 'SHELXL93 (Sheldrick, 1993)'
Cl Cl 0.3639 0.7018 'SHELXL93 (Sheldrick, 1993)'
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 O1 C12 115.1(2) ?
C11 O2 O2A 59.4(4) ?
O3A O3 C11 66.6(12) ?
O3A O3 C13 90.9(13) ?
C11 O3 C13 116.0(3) yes
C11 O2A O2 57.8(7) ?
O3 O3A C11 82.3(13) ?
O3 O3A C13 63.4(11) ?
C11 O3A C13 110.9(9) yes
C2' O4 C11' 115.3(3) ?
C2 C1 C9 119.9(2) ?
C2 C1 C1' 120.6(2) ?
C9 C1 C1' 119.4(2) ?
C1 C2 O1 119.2(2) ?
C1 C2 C3 120.7(2) ?
O1 C2 C3 120.0(2) ?
C4 C3 C2 119.5(2) ?
C4 C3 C11 119.3(2) ?
C2 C3 C11 121.2(2) ?
C3 C4 C10 121.7(2) ?
C3 C4 H4 119.1(18) ?
C10 C4 H4 119.0(18) ?
C6 C5 C10 121.1(3) ?
C6 C5 H5 121.(3) ?
C10 C5 H5 118.(3) ?
C5 C6 C7 119.3(3) ?
C5 C6 H6 118.(2) ?
C7 C6 H6 123.(2) ?
C8 C7 C6 121.2(3) ?
C8 C7 H7 119.(3) ?
C6 C7 H7 120.(3) ?
C7 C8 C9 120.9(3) ?
C7 C8 H8 119.(2) ?
C9 C8 H8 120.(2) ?
C8 C9 C10 117.7(2) ?
C8 C9 C1 123.0(2) ?
C10 C9 C1 119.3(2) ?
C4 C10 C5 121.5(2) ?
C4 C10 C9 118.8(2) ?
C5 C10 C9 119.8(2) ?
O2 C11 O3A 112.0(9) ?
O2 C11 O2A 62.8(7) ?
O3A C11 O2A 125.8(8) ?
O2 C11 O3 121.3(3) yes
O3A C11 O3 31.1(8) ?
O2A C11 O3 101.2(6) ?
O2 C11 C3 125.1(3) yes
O3A C11 C3 110.6(7) yes
O2A C11 C3 114.1(6) yes
O3 C11 C3 113.2(2) yes
O1 C12 H121 111.(3) ?
O1 C12 H122 117.(4) ?
H121 C12 H122 113.(4) ?
O1 C12 H123 109.(3) ?
H121 C12 H123 114.(4) ?
H122 C12 H123 92.(5) ?
O3 C13 O3A 25.7(6) ?
O3 C13 H131 111.(2) ?
O3A C13 H131 85.(3) ?
O3 C13 H132 111.(2) ?
O3A C13 H132 122.(3) ?
H131 C13 H132 101.(3) ?
O3 C13 H133 101.(4) ?
O3A C13 H133 120.(4) ?
H131 C13 H133 136.(5) ?
H132 C13 H133 94.(4) ?
C2' C1' C9' 119.1(2) ?
C2' C1' C1 121.1(2) ?
C9' C1' C1 119.8(2) ?
C1' C2' O4 120.0(2) ?
C1' C2' C3' 121.0(2) ?
O4 C2' C3' 118.9(2) ?
C4' C3' C2' 119.6(2) ?
C4' C3' C12' 119.3(3) ?
C2' C3' C12' 121.0(3) ?
C3' C4' C10' 121.6(2) ?
C3' C4' H4' 118.(2) ?
C10' C4' H4' 120.(2) ?
C6' C5' C10' 121.4(2) ?
C6' C5' H5' 114.(2) ?
C10' C5' H5' 125.(2) ?
C5' C6' C7' 118.8(2) ?
C5' C6' C13' 121.0(3) ?
C7' C6' C13' 120.2(3) ?
C8' C7' C6' 121.2(3) ?
C8' C7' H7' 120.8(17) ?
C6' C7' H7' 118.0(17) ?
C7' C8' C9' 121.4(2) ?
C7' C8' H8' 122.(2) ?
C9' C8' H8' 117.(2) ?
C8' C9' C1' 122.8(2) ?
C8' C9' C10' 117.3(2) ?
C1' C9' C10' 119.9(2) ?
C4' C10' C5' 121.4(2) ?
C4' C10' C9' 118.7(2) ?
C5' C10' C9' 119.8(2) ?
O4 C11' H111 108.(3) ?
O4 C11' H112 112.(3) ?
H111 C11' H112 106.(4) ?
O4 C11' H113 106.(3) ?
H111 C11' H113 103.(4) ?
H112 C11' H113 120.(4) ?
C3' C12' Cl1 111.9(2) yes
C3' C12' H124 118.(2) ?
Cl1 C12' H124 104.(2) ?
C3' C12' H125 116.(2) ?
Cl1 C12' H125 98.(2) ?
H124 C12' H125 107.(3) ?
C6' C13' Cl2 111.3(2) yes
C6' C13' H134 110.(3) ?
Cl2 C13' H134 103.(3) ?
C6' C13' H135 113.1(3) ?
Cl2 C13' H135 104.3(3) ?
H134 C13' H135 115.(3) ?
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 C12' . 1.804(4) yes
Cl2 C13' . 1.816(4) yes
O1 C2 . 1.391(3) no
O1 C12 . 1.414(4) no
O2 C11 . 1.232(4) yes
O2 O2A . 1.30(2) ?
O3 O3A . .69(2) ?
O3 C11 . 1.333(4) yes
O3 C13 . 1.432(4) yes
O2A C11 . 1.253(12) yes
O3A C11 . 1.235(13) yes
O3A C13 . 1.601(14) yes
O4 C2' . 1.375(3) no
O4 C11' . 1.441(4) no
C1 C2 . 1.368(3) ?
C1 C9 . 1.444(3) ?
C1 C1' . 1.504(3) yes
C2 C3 . 1.433(3) ?
C3 C4 . 1.376(3) ?
C3 C11 . 1.490(3) yes
C4 C10 . 1.409(4) ?
C4 H4 . .92(3) ?
C5 C6 . 1.361(4) ?
C5 C10 . 1.425(4) ?
C5 H5 . .83(4) ?
C6 C7 . 1.411(5) ?
C6 H6 . 1.02(4) ?
C7 C8 . 1.376(4) ?
C7 H7 . .89(5) ?
C8 C9 . 1.417(4) ?
C8 H8 . .84(3) ?
C9 C10 . 1.425(3) ?
C12 H121 . .95(4) ?
C12 H122 . 1.02(8) ?
C12 H123 . .87(5) ?
C13 H131 . .94(4) ?
C13 H132 . .95(4) ?
C13 H133 . .96(7) ?
C1' C2' . 1.361(3) ?
C1' C9' . 1.425(3) ?
C2' C3' . 1.436(4) ?
C3' C4' . 1.361(4) ?
C3' C12' . 1.483(4) ?
C4' C10' . 1.392(4) ?
C4' H4' . .96(4) ?
C5' C6' . 1.351(4) ?
C5' C10' . 1.413(4) ?
C5' H5' . .90(4) ?
C6' C7' . 1.421(4) ?
C6' C13' . 1.505(4) ?
C7' C8' . 1.361(4) ?
C7' H7' . .99(3) ?
C8' C9' . 1.404(4) ?
C8' H8' . .78(3) ?
C9' C10' . 1.431(3) ?
C11' H111 . .85(4) ?
C11' H112 . 1.10(5) ?
C11' H113 . .94(5) ?
C12' H124 . .98(4) ?
C12' H125 . 1.03(4) ?
C13' H134 . .95(5) ?
C13' H135 . 1.091(4) ?
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
C11 O2 O2A C11 0.000(3) ?
C11 O3 O3A C11 0.000(5) ?
C13 O3 O3A C11 -118.1(5) ?
C11 O3 O3A C13 118.1(5) ?
C13 O3 O3A C13 0.0000(10) ?
C9 C1 C2 O1 -176.3(2) ?
C1' C1 C2 O1 5.9(3) ?
C9 C1 C2 C3 0.3(3) ?
C1' C1 C2 C3 -177.5(2) ?
C12 O1 C2 C1 -95.0(3) yes
C12 O1 C2 C3 88.3(3) ?
C1 C2 C3 C4 -0.2(3) ?
O1 C2 C3 C4 176.4(2) ?
C1 C2 C3 C11 179.4(2) ?
O1 C2 C3 C11 -4.0(3) ?
C2 C3 C4 C10 0.5(4) ?
C11 C3 C4 C10 -179.1(2) ?
C10 C5 C6 C7 0.2(5) ?
C5 C6 C7 C8 0.1(5) ?
C6 C7 C8 C9 -0.7(5) ?
C7 C8 C9 C10 1.1(4) ?
C7 C8 C9 C1 -178.9(3) ?
C2 C1 C9 C8 179.3(2) ?
C1' C1 C9 C8 -2.9(4) ?
C2 C1 C9 C10 -0.7(3) ?
C1' C1 C9 C10 177.2(2) ?
C3 C4 C10 C5 -179.1(2) ?
C3 C4 C10 C9 -0.9(4) ?
C6 C5 C10 C4 178.3(3) ?
C6 C5 C10 C9 0.1(4) ?
C8 C9 C10 C4 -179.0(2) ?
C1 C9 C10 C4 1.0(4) ?
C8 C9 C10 C5 -0.7(4) ?
C1 C9 C10 C5 179.2(2) ?
O2A O2 C11 O3A -120.1(10) ?
O2A O2 C11 O2A 0.000(2) ?
O2A O2 C11 O3 -86.7(7) ?
O2A O2 C11 C3 101.6(6) ?
O3 O3A C11 O2 114.4(14) ?
C13 O3A C11 O2 56.8(15) ?
O3 O3A C11 O2A 43.(2) ?
C13 O3A C11 O2A -14.8(19) yes
O3 O3A C11 O3 0.000(10) ?
C13 O3A C11 O3 -57.6(10) ?
O3 O3A C11 C3 -101.1(12) ?
C13 O3A C11 C3 -158.7(9) ?
O2 O2A C11 O2 0.000(3) ?
O2 O2A C11 O3A 98.6(12) ?
O2 O2A C11 O3 119.6(4) ?
O2 O2A C11 C3 -118.6(5) ?
O3A O3 C11 O2 -80.9(15) ?
C13 O3 C11 O2 -2.0(6) yes
O3A O3 C11 O3A 0.000(11) ?
C13 O3 C11 O3A 78.9(14) ?
O3A O3 C11 O2A -145.8(16) ?
C13 O3 C11 O2A -66.9(8) ?
O3A O3 C11 C3 91.7(15) ?
C13 O3 C11 C3 170.6(3) ?
C4 C3 C11 O2 152.0(3) yes
C2 C3 C11 O2 -27.6(4) ?
C4 C3 C11 O3A 13.2(11) ?
C2 C3 C11 O3A -166.4(11) ?
C4 C3 C11 O2A -135.3(8) yes
C2 C3 C11 O2A 45.1(8) ?
C4 C3 C11 O3 -20.3(4) ?
C2 C3 C11 O3 160.1(3) ?
O3A O3 C13 O3A 0.000(3) ?
C11 O3 C13 O3A -64.3(13) ?
O3 O3A C13 O3 0.000(3) ?
C11 O3A C13 O3 69.4(12) ?
C2 C1 C1' C2' -85.5(3) yes
C9 C1 C1' C2' 96.7(3) ?
C2 C1 C1' C9' 97.1(3) ?
C9 C1 C1' C9' -80.7(3) ?
C9' C1' C2' O4 -177.1(2) ?
C1 C1' C2' O4 5.4(4) ?
C9' C1' C2' C3' 0.6(4) ?
C1 C1' C2' C3' -176.9(2) ?
C11' O4 C2' C1' -92.1(3) yes
C11' O4 C2' C3' 90.1(3) ?
C1' C2' C3' C4' 1.1(4) ?
O4 C2' C3' C4' 178.9(2) ?
C1' C2' C3' C12' 179.7(3) ?
O4 C2' C3' C12' -2.5(4) ?
C2' C3' C4' C10' -1.6(4) ?
C12' C3' C4' C10' 179.8(3) ?
C10' C5' C6' C7' -0.9(4) ?
C10' C5' C6' C13' 178.1(3) ?
C5' C6' C7' C8' 2.3(4) ?
C13' C6' C7' C8' -176.7(3) ?
C6' C7' C8' C9' -1.6(4) ?
C7' C8' C9' C1' 179.4(2) ?
C7' C8' C9' C10' -0.4(4) ?
C2' C1' C9' C8' 178.2(2) ?
C1 C1' C9' C8' -4.3(3) ?
C2' C1' C9' C10' -1.9(3) ?
C1 C1' C9' C10' 175.6(2) ?
C3' C4' C10' C5' 179.8(3) ?
C3' C4' C10' C9' 0.3(4) ?
C6' C5' C10' C4' 179.3(2) ?
C6' C5' C10' C9' -1.1(4) ?
C8' C9' C10' C4' -178.6(2) ?
C1' C9' C10' C4' 1.5(3) ?
C8' C9' C10' C5' 1.8(3) ?
C1' C9' C10' C5' -178.1(2) ?
C4' C3' C12' Cl1 -100.3(3) yes
C2' C3' C12' Cl1 81.2(3) ?
C5' C6' C13' Cl2 96.9(3) yes
C7' C6' C13' Cl2 -84.1(3) ?
