#------------------------------------------------------------------------------
#$Date: 2020-02-25 02:19:54 +0200 (Tue, 25 Feb 2020) $
#$Revision: 248423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/79/4037957.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_4037957
loop_
_publ_author_name
'Sunnapu, Ranganayakulu'
'Banoth, Saikumar Naik'
'R S, Reyno'
'Thomas, Aleena'
'Venugopal, Navyasree'
'Rajendar, Goreti'
_publ_section_title
;
 Stereoselective Total Synthesis of (-)-(2S,4R)-3'-Methoxyl Citreochlorol:
 Preparation and Use of New Proline Based Auxiliary for Asymmetric Acetate
 Aldol Reaction.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03227
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C13 H20 Cl2 O5'
_chemical_formula_sum            'C13 H20 Cl2 O5'
_chemical_formula_weight         327.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.179(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.682(2)
_cell_length_b                   6.4255(14)
_cell_length_c                   26.074(6)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.41
_cell_volume                     1596.6(6)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         0.793
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      1.360
_exptl_crystal_density_method    NONE
_exptl_crystal_description       long-plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 1072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1542P)²+0.6899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3368
_reflns_number_total             5629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03227_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'RM' was changed
to 'rm' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4037957
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1458(13) 1.4149(18) -0.1478(4) 0.064(3) Uani 1 1 d . . . . .
H1A H 0.050621 1.459260 -0.144966 0.076 Uiso 1 1 calc R U . . .
C1B C 0.730(2) 0.234(3) 0.3379(5) 0.151(9) Uani 1 1 d . . . . .
H1B H 0.636958 0.298902 0.334778 0.181 Uiso 1 1 calc R U . A 1
C2A C 0.2275(11) 1.3713(15) -0.0944(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.324420 1.332031 -0.096116 0.061 Uiso 1 1 calc R U . . .
C2B C 0.7695(11) 0.2248(16) 0.3953(3) 0.053(2) Uani 1 1 d . . . . .
H2B H 0.869314 0.189358 0.404484 0.064 Uiso 1 1 calc R U . . .
C3A C 0.1544(10) 1.2003(17) -0.0677(3) 0.050(2) Uani 1 1 d . . . . .
H3A1 H 0.056469 1.236531 -0.069394 0.060 Uiso 1 1 calc R U . . .
H3A2 H 0.158420 1.069795 -0.086079 0.060 Uiso 1 1 calc R U . . .
C3B C 0.6846(10) 0.0614(16) 0.4175(3) 0.051(2) Uani 1 1 d . . . . .
H3B1 H 0.691707 -0.068722 0.399303 0.062 Uiso 1 1 calc R U . . .
H3B2 H 0.586794 0.103076 0.410979 0.062 Uiso 1 1 calc R U . . .
C4A C 0.2233(10) 1.1731(15) -0.0113(3) 0.047(2) Uani 1 1 d . . . . .
H4A H 0.219499 1.303759 0.007814 0.057 Uiso 1 1 calc R U . . .
C4B C 0.7302(10) 0.0249(16) 0.4755(3) 0.049(2) Uani 1 1 d . . . . .
H4B H 0.718459 0.154118 0.494192 0.059 Uiso 1 1 calc R U . . .
C5A C 0.1493(10) 0.9990(17) 0.0139(4) 0.054(2) Uani 1 1 d . . . . .
H5A1 H 0.051271 1.035284 0.011843 0.064 Uiso 1 1 calc R U . . .
H5A2 H 0.153611 0.871184 -0.005558 0.064 Uiso 1 1 calc R U . . .
C5B C 0.6458(12) -0.1483(16) 0.4958(3) 0.057(3) Uani 1 1 d . . . . .
H5B1 H 0.547147 -0.111241 0.488705 0.068 Uiso 1 1 calc R U . . .
H5B2 H 0.656980 -0.275611 0.476970 0.068 Uiso 1 1 calc R U . . .
C6A C 0.2140(10) 0.9627(16) 0.0698(3) 0.050(2) Uani 1 1 d . . . . .
C6B C 0.6891(10) -0.1879(16) 0.5530(3) 0.048(2) Uani 1 1 d . . . . .
C7A C 0.1883(11) 1.1006(18) 0.1084(4) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.130334 1.215391 0.099893 0.072 Uiso 1 1 calc R U . . .
C7B C 0.7710(10) -0.3595(17) 0.5711(3) 0.055(3) Uani 1 1 d . . . . .
H7B H 0.800054 -0.451670 0.547619 0.066 Uiso 1 1 calc R U . . .
C8A C 0.2508(11) 1.0633(18) 0.1594(4) 0.059(3) Uani 1 1 d . . . . .
C8B C 0.8091(11) -0.3925(16) 0.6245(4) 0.055(2) Uani 1 1 d . . . . .
C9A C 0.3367(13) 0.896(2) 0.1729(4) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.377921 0.874097 0.207475 0.081 Uiso 1 1 calc R U . . .
C9B C 0.7682(12) -0.2592(17) 0.6592(4) 0.060(3) Uani 1 1 d . . . . .
H9B H 0.794702 -0.282253 0.694751 0.072 Uiso 1 1 calc R U . . .
C10A C 0.3608(11) 0.7636(17) 0.1353(4) 0.058(3) Uani 1 1 d . . . . .
C10B C 0.6854(12) -0.0855(17) 0.6409(4) 0.056(3) Uani 1 1 d . . . . .
C11A C 0.2988(10) 0.7928(17) 0.0831(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.314851 0.698402 0.057788 0.066 Uiso 1 1 calc R U . . .
C11B C 0.6478(10) -0.0505(15) 0.5884(3) 0.051(2) Uani 1 1 d . . . . .
H11B H 0.594432 0.065831 0.576457 0.061 Uiso 1 1 calc R U . . .
C12A C 0.1388(16) 1.371(2) 0.1885(5) 0.090(4) Uani 1 1 d . . . . .
H12A H 0.167768 1.449384 0.160796 0.135 Uiso 1 1 calc R U . . .
H12B H 0.145103 1.457718 0.218824 0.135 Uiso 1 1 calc R U . . .
H12C H 0.043587 1.325975 0.177749 0.135 Uiso 1 1 calc R U . . .
C12B C 0.9281(15) -0.611(2) 0.6934(4) 0.086(4) Uani 1 1 d . . . . .
H12D H 0.987381 -0.502399 0.710138 0.129 Uiso 1 1 calc R U . . .
H12E H 0.978050 -0.741094 0.697559 0.129 Uiso 1 1 calc R U . . .
H12F H 0.845592 -0.621617 0.708975 0.129 Uiso 1 1 calc R U . . .
C13A C 0.5049(15) 0.548(3) 0.1985(4) 0.094(5) Uani 1 1 d . . . . .
H13A H 0.540834 0.674968 0.215327 0.141 Uiso 1 1 calc R U . . .
H13B H 0.579836 0.449386 0.199960 0.141 Uiso 1 1 calc R U . . .
H13C H 0.433799 0.492316 0.215954 0.141 Uiso 1 1 calc R U . . .
C13B C 0.5634(14) 0.214(2) 0.6628(5) 0.078(3) Uani 1 1 d . . . . .
H13D H 0.605502 0.297433 0.639197 0.117 Uiso 1 1 calc R U . . .
H13E H 0.551058 0.296578 0.692360 0.117 Uiso 1 1 calc R U . . .
H13F H 0.473821 0.164201 0.645412 0.117 Uiso 1 1 calc R U . . .
O1A O 0.2236(8) 1.5593(12) -0.0658(3) 0.072(2) Uani 1 1 d . . . . .
H1A1 H 0.300442 1.616436 -0.062095 0.108 Uiso 1 1 calc R U . . .
O1B O 0.7465(9) 0.4164(13) 0.4181(3) 0.075(2) Uani 1 1 d . . . . .
H1B1 H 0.769932 0.407976 0.449853 0.112 Uiso 1 1 calc R U . . .
O2A O 0.3674(7) 1.1132(12) -0.0106(2) 0.0585(18) Uani 1 1 d . . . . .
H2AO H 0.419711 1.193323 0.008134 0.088 Uiso 1 1 calc R U . . .
O2B O 0.8758(7) -0.0294(12) 0.4841(3) 0.0602(19) Uani 1 1 d . . . . .
H2BO H 0.913825 0.012886 0.512760 0.090 Uiso 1 1 calc R U . . .
O3A O 0.2288(10) 1.1926(15) 0.2005(3) 0.086(3) Uani 1 1 d . . . . .
O3B O 0.8878(9) -0.5648(13) 0.6385(3) 0.075(2) Uani 1 1 d . . . . .
O4A O 0.4456(9) 0.5906(14) 0.1450(3) 0.080(2) Uani 1 1 d . . . . .
O4B O 0.6520(9) 0.0420(13) 0.6798(3) 0.073(2) Uani 1 1 d . . . . .
Cl1A Cl 0.2282(5) 1.6127(6) -0.17973(13) 0.1016(13) Uani 1 1 d . . . . .
Cl1B Cl 0.6912(10) 0.0418(15) 0.3013(2) 0.214(4) Uani 1 1 d . . . . .
Cl2A Cl 0.1368(4) 1.1882(6) -0.18879(11) 0.0904(11) Uani 1 1 d . . . . .
O1' O 0.9839(7) -0.3240(12) 0.4312(2) 0.0609(18) Uani 1 1 d . . . . .
O2' O 0.4581(7) 0.8191(11) -0.0668(3) 0.0629(19) Uani 1 1 d . . . . .
Cl2B Cl 0.8208(7) 0.4324(8) 0.30979(15) 0.123(3) Uani 0.767(8) 1 d . . P B 1
ClB' Cl 0.5793(8) 0.2227(12) 0.3050(3) 0.026(3) Uani 0.233(8) 1 d . . P B 2
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
C2A C1A Cl1A 111.1(8) . . ?
C2A C1A Cl2A 111.2(8) . . ?
Cl1A C1A Cl2A 106.2(6) . . ?
C2B C1B ClB' 127.5(15) . . ?
C2B C1B Cl1B 125.4(13) . . ?
ClB' C1B Cl1B 61.9(7) . . ?
C2B C1B Cl2B 112.5(9) . . ?
Cl1B C1B Cl2B 113.3(10) . . ?
O1A C2A C1A 105.6(9) . . ?
O1A C2A C3A 108.1(7) . . ?
C1A C2A C3A 110.1(8) . . ?
O1B C2B C1B 111.3(13) . . ?
O1B C2B C3B 108.1(8) . . ?
C1B C2B C3B 110.6(9) . . ?
C4A C3A C2A 111.3(8) . . ?
C2B C3B C4B 114.0(8) . . ?
O2A C4A C3A 107.5(7) . . ?
O2A C4A C5A 108.8(8) . . ?
C3A C4A C5A 109.9(8) . . ?
O2B C4B C3B 107.4(7) . . ?
O2B C4B C5B 109.9(8) . . ?
C3B C4B C5B 112.2(8) . . ?
C6A C5A C4A 112.5(8) . . ?
C6B C5B C4B 113.4(8) . . ?
C11A C6A C7A 119.8(9) . . ?
C11A C6A C5A 119.9(9) . . ?
C7A C6A C5A 120.3(9) . . ?
C11B C6B C7B 119.6(8) . . ?
C11B C6B C5B 119.4(9) . . ?
C7B C6B C5B 120.9(9) . . ?
C8A C7A C6A 118.8(10) . . ?
C6B C7B C8B 119.6(9) . . ?
C9A C8A C7A 121.8(10) . . ?
C9A C8A O3A 116.0(9) . . ?
C7A C8A O3A 122.2(10) . . ?
C9B C8B O3B 123.5(9) . . ?
C9B C8B C7B 121.0(9) . . ?
O3B C8B C7B 115.6(9) . . ?
C10A C9A C8A 119.0(9) . . ?
C8B C9B C10B 119.5(8) . . ?
C9A C10A O4A 123.3(9) . . ?
C9A C10A C11A 121.5(10) . . ?
O4A C10A C11A 115.3(9) . . ?
C11B C10B O4B 125.4(10) . . ?
C11B C10B C9B 120.2(9) . . ?
O4B C10B C9B 114.4(8) . . ?
C6A C11A C10A 119.2(9) . . ?
C10B C11B C6B 120.2(9) . . ?
C8A O3A C12A 118.3(8) . . ?
C8B O3B C12B 118.5(9) . . ?
C10A O4A C13A 117.0(9) . . ?
C10B O4B C13B 115.9(8) . . ?
C1B Cl1B ClB' 58.8(10) . . ?
C1B ClB' Cl1B 59.3(10) . . ?
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
C1A C2A 1.502(13) . ?
C1A Cl1A 1.783(11) . ?
C1A Cl2A 1.800(12) . ?
C1B C2B 1.481(15) . ?
C1B ClB' 1.55(2) . ?
C1B Cl1B 1.563(19) . ?
C1B Cl2B 1.783(14) . ?
C2A O1A 1.424(12) . ?
C2A C3A 1.539(14) . ?
C2B O1B 1.401(13) . ?
C2B C3B 1.510(13) . ?
C3A C4A 1.514(12) . ?
C3B C4B 1.515(11) . ?
C4A O2A 1.445(11) . ?
C4A C5A 1.536(13) . ?
C4B O2B 1.430(11) . ?
C4B C5B 1.530(13) . ?
C5A C6A 1.499(12) . ?
C5B C6B 1.499(12) . ?
C6A C11A 1.373(14) . ?
C6A C7A 1.395(14) . ?
C6B C11B 1.385(13) . ?
C6B C7B 1.391(14) . ?
C7A C8A 1.383(14) . ?
C7B C8B 1.392(13) . ?
C8A C9A 1.365(16) . ?
C8A O3A 1.400(12) . ?
C8B C9B 1.355(14) . ?
C8B O3B 1.357(12) . ?
C9A C10A 1.351(15) . ?
C9B C10B 1.407(15) . ?
C10A O4A 1.379(13) . ?
C10A C11A 1.399(14) . ?
C10B C11B 1.373(13) . ?
C10B O4B 1.386(12) . ?
C12A O3A 1.442(16) . ?
C12B O3B 1.447(12) . ?
C13A O4A 1.437(13) . ?
C13B O4B 1.421(14) . ?
Cl1B ClB' 1.602(13) . ?
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
_geom_hbond_publ_flag
C12A H12C Cl1A 0.96 2.98 3.893(17) 160.3 2_545 yes
C12B H12E Cl2B^a 0.96 2.89 3.818(13) 162.6 2_736 yes
C13A H13B Cl1A 0.96 2.96 3.898(14) 166.1 2_635 yes
C13B H13E Cl1B 0.96 2.85 3.493(13) 124.9 2_656 yes
O1A H1A1 O2' 0.82 2.03 2.822(10) 163.4 1_565 yes
O2A H2AO O2' 0.82 1.94 2.734(9) 163.5 2_655 yes
O2B H2BO O1' 0.82 1.92 2.721(9) 164.1 2_756 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1A C1A C2A O1A 63.5(10) . . . . ?
Cl2A C1A C2A O1A -178.5(7) . . . . ?
Cl1A C1A C2A C3A -180.0(7) . . . . ?
Cl2A C1A C2A C3A -61.9(10) . . . . ?
ClB' C1B C2B O1B -78.3(19) . . . . ?
Cl1B C1B C2B O1B -157.7(17) . . . . ?
Cl2B C1B C2B O1B 57.2(18) . . . . ?
ClB' C1B C2B C3B 42(2) . . . . ?
Cl1B C1B C2B C3B -38(2) . . . . ?
Cl2B C1B C2B C3B 177.3(12) . . . . ?
O1A C2A C3A C4A -57.4(11) . . . . ?
C1A C2A C3A C4A -172.4(9) . . . . ?
O1B C2B C3B C4B -64.6(11) . . . . ?
C1B C2B C3B C4B 173.4(14) . . . . ?
C2A C3A C4A O2A -60.7(10) . . . . ?
C2A C3A C4A C5A -179.1(8) . . . . ?
C2B C3B C4B O2B -56.6(11) . . . . ?
C2B C3B C4B C5B -177.5(9) . . . . ?
O2A C4A C5A C6A 61.8(10) . . . . ?
C3A C4A C5A C6A 179.3(8) . . . . ?
O2B C4B C5B C6B 60.4(11) . . . . ?
C3B C4B C5B C6B 179.9(9) . . . . ?
C4A C5A C6A C11A -103.9(11) . . . . ?
C4A C5A C6A C7A 76.1(11) . . . . ?
C4B C5B C6B C11B 76.0(12) . . . . ?
C4B C5B C6B C7B -103.4(11) . . . . ?
C11A C6A C7A C8A 0.7(14) . . . . ?
C5A C6A C7A C8A -179.4(9) . . . . ?
C11B C6B C7B C8B 0.7(15) . . . . ?
C5B C6B C7B C8B -179.8(9) . . . . ?
C6A C7A C8A C9A 0.2(16) . . . . ?
C6A C7A C8A O3A -179.1(10) . . . . ?
C6B C7B C8B C9B -0.3(16) . . . . ?
C6B C7B C8B O3B 179.3(9) . . . . ?
C7A C8A C9A C10A -0.2(18) . . . . ?
O3A C8A C9A C10A 179.1(11) . . . . ?
O3B C8B C9B C10B -179.3(10) . . . . ?
C7B C8B C9B C10B 0.3(17) . . . . ?
C8A C9A C10A O4A -179.9(10) . . . . ?
C8A C9A C10A C11A -0.6(18) . . . . ?
C8B C9B C10B C11B -0.8(17) . . . . ?
C8B C9B C10B O4B -178.9(10) . . . . ?
C7A C6A C11A C10A -1.4(15) . . . . ?
C5A C6A C11A C10A 178.6(9) . . . . ?
C9A C10A C11A C6A 1.4(16) . . . . ?
O4A C10A C11A C6A -179.3(9) . . . . ?
O4B C10B C11B C6B 179.1(10) . . . . ?
C9B C10B C11B C6B 1.2(16) . . . . ?
C7B C6B C11B C10B -1.2(15) . . . . ?
C5B C6B C11B C10B 179.4(10) . . . . ?
C9A C8A O3A C12A -179.9(11) . . . . ?
C7A C8A O3A C12A -0.6(17) . . . . ?
C9B C8B O3B C12B 1.2(17) . . . . ?
C7B C8B O3B C12B -178.4(11) . . . . ?
C9A C10A O4A C13A 2.7(17) . . . . ?
C11A C10A O4A C13A -176.6(11) . . . . ?
C11B C10B O4B C13B 4.6(17) . . . . ?
C9B C10B O4B C13B -177.4(10) . . . . ?
C2B C1B Cl1B ClB' 118(2) . . . . ?
C2B C1B ClB' Cl1B -114.7(19) . . . . ?
