#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/56/4025688.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_4025688
loop_
_publ_author_name
'Harry Adams'
'Tareg M. Elsunaki'
'Isaac Ojea-Jiménez'
'Simon Jones'
'Anthony J. H. M. Meijer'
_publ_section_title
;
 Diastereoselective Cycloadditions and Transformations of N-Alkyl and
 N-Aryl Maleimides with Chiral 9-Anthrylethanol Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6252
_journal_page_last               6262
_journal_paper_doi               10.1021/jo101437b
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C31.5 H33 Cl N O4'
_chemical_formula_weight         525.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.490(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.727(3)
_cell_length_b                   8.296(2)
_cell_length_c                   28.816(7)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.915
_cell_measurement_theta_min      4.715
_cell_volume                     2564.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000'
_diffrn_measurement_method       'ω scans'
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0656
_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)+(0.0666P)²+4.9477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                2843
_reflns_number_total             4503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101437b_si_004.cif
_cod_data_source_block           osj29m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2564.2(11)
_cod_original_formula_sum        'C31.50 H33 Cl N O4'
_cod_database_code               4025688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.8025(3) 0.9838(4) 0.41296(10) 0.0284(7) Uani 1 1 d . . .
O1 O 1.0678(2) 1.2254(3) 0.23879(9) 0.0320(6) Uani 1 1 d . . .
O2 O 1.2141(2) 1.3668(3) 0.29786(9) 0.0346(7) Uani 1 1 d . . .
O3 O 0.6511(2) 1.0794(3) 0.46064(9) 0.0346(7) Uani 1 1 d . . .
O4 O 0.3695(2) 1.1244(3) 0.40965(9) 0.0353(7) Uani 1 1 d . . .
C1 C 0.9490(3) 1.0964(4) 0.30030(13) 0.0270(8) Uani 1 1 d . . .
H1A H 0.8981 1.0401 0.2786 0.032 Uiso 1 1 calc R . .
C2 C 1.0427(3) 1.1958(4) 0.28451(13) 0.0267(8) Uani 1 1 d . . .
C3 C 1.1213(3) 1.2752(4) 0.31686(13) 0.0287(9) Uani 1 1 d . . .
C4 C 1.0994(3) 1.2569(4) 0.36340(13) 0.0292(9) Uani 1 1 d . . .
H4A H 1.1505 1.3129 0.3851 0.035 Uiso 1 1 calc R . .
C5 C 1.0034(3) 1.1577(4) 0.37971(13) 0.0285(9) Uani 1 1 d . . .
C6 C 0.9836(4) 1.1444(5) 0.43134(13) 0.0345(9) Uani 1 1 d . . .
H6A H 0.9405 1.2426 0.4423 0.041 Uiso 1 1 calc R . .
H6B H 1.0657 1.1389 0.4472 0.041 Uiso 1 1 calc R . .
C7 C 0.9071(4) 0.9971(5) 0.44470(13) 0.0343(9) Uani 1 1 d . . .
H7A H 0.9593 0.8989 0.4430 0.041 Uiso 1 1 calc R . .
H7B H 0.8769 1.0085 0.4769 0.041 Uiso 1 1 calc R . .
C8 C 0.6850(3) 1.0335(4) 0.42218(12) 0.0260(8) Uani 1 1 d . . .
C8A C 0.6079(3) 1.0248(4) 0.37818(12) 0.0235(8) Uani 1 1 d . . .
H8AA H 0.5760 1.1348 0.3703 0.028 Uiso 1 1 calc R . .
C9 C 0.4944(3) 0.9042(4) 0.38163(12) 0.0246(8) Uani 1 1 d . . .
C10 C 0.4429(3) 0.8921(4) 0.33189(12) 0.0247(8) Uani 1 1 d . . .
C11 C 0.5282(3) 0.8303(4) 0.30011(12) 0.0246(8) Uani 1 1 d . . .
C12 C 0.6432(3) 0.6899(4) 0.36121(13) 0.0261(8) Uani 1 1 d . . .
C13 C 0.5552(3) 0.7424(4) 0.39371(12) 0.0255(8) Uani 1 1 d . . .
C14 C 0.6561(3) 0.8022(4) 0.32032(12) 0.0250(8) Uani 1 1 d . . .
H14A H 0.7152 0.7591 0.2967 0.030 Uiso 1 1 calc R . .
C14A C 0.6997(3) 0.9689(4) 0.34006(12) 0.0236(8) Uani 1 1 d . . .
H14B H 0.7021 1.0504 0.3145 0.028 Uiso 1 1 calc R . .
C14B C 0.8288(3) 0.9588(4) 0.36408(12) 0.0257(8) Uani 1 1 d . . .
H14C H 0.8617 0.8469 0.3601 0.031 Uiso 1 1 calc R . .
C15 C 0.9278(3) 1.0772(4) 0.34780(12) 0.0249(8) Uani 1 1 d . . .
C16 C 0.9870(4) 1.1519(5) 0.20585(14) 0.0405(10) Uani 1 1 d . . .
H16A H 1.0134 1.1806 0.1744 0.061 Uiso 1 1 calc R . .
H16B H 0.9015 1.1897 0.2107 0.061 Uiso 1 1 calc R . .
H16C H 0.9901 1.0345 0.2096 0.061 Uiso 1 1 calc R . .
C17 C 1.2935(4) 1.4512(5) 0.32954(16) 0.0424(11) Uani 1 1 d . . .
H17A H 1.3559 1.5122 0.3122 0.064 Uiso 1 1 calc R . .
H17B H 1.3356 1.3738 0.3500 0.064 Uiso 1 1 calc R . .
H17C H 1.2436 1.5256 0.3482 0.064 Uiso 1 1 calc R . .
C18 C 0.3259(4) 0.9390(4) 0.31594(13) 0.0306(9) Uani 1 1 d . . .
H18A H 0.2680 0.9858 0.3367 0.037 Uiso 1 1 calc R . .
C19 C 0.2937(4) 0.9174(5) 0.26942(13) 0.0330(9) Uani 1 1 d . . .
H19A H 0.2140 0.9509 0.2585 0.040 Uiso 1 1 calc R . .
C20 C 0.3765(4) 0.8480(5) 0.23903(13) 0.0339(9) Uani 1 1 d . . .
H20A H 0.3524 0.8293 0.2077 0.041 Uiso 1 1 calc R . .
C21 C 0.4955(4) 0.8053(4) 0.25432(13) 0.0302(9) Uani 1 1 d . . .
H21A H 0.5535 0.7593 0.2334 0.036 Uiso 1 1 calc R . .
C22 C 0.7116(4) 0.5517(4) 0.36855(14) 0.0326(9) Uani 1 1 d . . .
H22A H 0.7715 0.5184 0.3464 0.039 Uiso 1 1 calc R . .
C23 C 0.6929(4) 0.4613(5) 0.40826(16) 0.0437(11) Uani 1 1 d . . .
H23A H 0.7382 0.3643 0.4132 0.052 Uiso 1 1 calc R . .
C24 C 0.6076(4) 0.5133(5) 0.44074(15) 0.0425(11) Uani 1 1 d . . .
H24A H 0.5954 0.4516 0.4681 0.051 Uiso 1 1 calc R . .
C25 C 0.5397(4) 0.6536(5) 0.43409(13) 0.0329(9) Uani 1 1 d . . .
H25A H 0.4828 0.6889 0.4570 0.039 Uiso 1 1 calc R . .
C26 C 0.4025(4) 0.9597(5) 0.41921(13) 0.0310(9) Uani 1 1 d . . .
H26A H 0.4471 0.9566 0.4498 0.037 Uiso 1 1 calc R . .
C27 C 0.2848(4) 0.8567(5) 0.42318(14) 0.0395(10) Uani 1 1 d . . .
H27A H 0.2320 0.8998 0.4478 0.059 Uiso 1 1 calc R . .
H27B H 0.3082 0.7454 0.4306 0.059 Uiso 1 1 calc R . .
H27C H 0.2389 0.8590 0.3936 0.059 Uiso 1 1 calc R . .
C28 C 0.3540(4) 1.2146(5) 0.45101(14) 0.0392(10) Uani 1 1 d . . .
H28A H 0.3311 1.3257 0.4432 0.059 Uiso 1 1 calc R . .
H28B H 0.4323 1.2146 0.4688 0.059 Uiso 1 1 calc R . .
H28C H 0.2880 1.1659 0.4696 0.059 Uiso 1 1 calc R . .
C1S C -0.0670(11) 0.5565(13) 0.4842(4) 0.083(4) Uani 0.50 1 d P . .
H1SA H -0.0964 0.6628 0.4914 0.100 Uiso 1 1 d R . .
H1SB H -0.1180 0.5126 0.4598 0.100 Uiso 1 1 d R . .
Cl1 Cl 0.0775(3) 0.5668(2) 0.46638(9) 0.1521(12) Uani 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'
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'
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
C8 N1 C7 124.8(3) . . ?
C8 N1 C14B 115.0(3) . . ?
C7 N1 C14B 117.9(3) . . ?
C2 O1 C16 116.3(3) . . ?
C3 O2 C17 116.7(3) . . ?
C28 O4 C26 111.8(3) . . ?
C2 C1 C15 121.0(3) . . ?
C2 C1 H1A 119.5 . . ?
C15 C1 H1A 119.5 . . ?
O1 C2 C1 125.1(3) . . ?
O1 C2 C3 115.4(3) . . ?
C1 C2 C3 119.5(3) . . ?
O2 C3 C4 125.6(3) . . ?
O2 C3 C2 115.2(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C15 C5 C4 119.0(3) . . ?
C15 C5 C6 122.0(3) . . ?
C4 C5 C6 118.9(3) . . ?
C5 C6 C7 112.9(3) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C6 108.6(3) . . ?
N1 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O3 C8 N1 123.6(3) . . ?
O3 C8 C8A 127.4(3) . . ?
N1 C8 C8A 108.9(3) . . ?
C8 C8A C14A 105.2(3) . . ?
C8 C8A C9 113.2(3) . . ?
C14A C8A C9 110.5(3) . . ?
C8 C8A H8AA 109.3 . . ?
C14A C8A H8AA 109.3 . . ?
C9 C8A H8AA 109.3 . . ?
C13 C9 C10 107.7(3) . . ?
C13 C9 C26 112.1(3) . . ?
C10 C9 C26 116.6(3) . . ?
C13 C9 C8A 104.0(3) . . ?
C10 C9 C8A 104.7(3) . . ?
C26 C9 C8A 110.7(3) . . ?
C18 C10 C11 118.7(3) . . ?
C18 C10 C9 127.5(3) . . ?
C11 C10 C9 113.8(3) . . ?
C21 C11 C10 121.4(3) . . ?
C21 C11 C14 124.8(3) . . ?
C10 C11 C14 113.8(3) . . ?
C22 C12 C13 121.1(3) . . ?
C22 C12 C14 125.6(3) . . ?
C13 C12 C14 113.3(3) . . ?
C25 C13 C12 118.7(3) . . ?
C25 C13 C9 127.0(3) . . ?
C12 C13 C9 114.1(3) . . ?
C11 C14 C12 107.9(3) . . ?
C11 C14 C14A 105.8(3) . . ?
C12 C14 C14A 106.9(3) . . ?
C11 C14 H14A 111.9 . . ?
C12 C14 H14A 111.9 . . ?
C14A C14 H14A 111.9 . . ?
C14B C14A C8A 105.7(3) . . ?
C14B C14A C14 112.2(3) . . ?
C8A C14A C14 109.3(3) . . ?
C14B C14A H14B 109.8 . . ?
C8A C14A H14B 109.8 . . ?
C14 C14A H14B 109.8 . . ?
N1 C14B C15 110.4(3) . . ?
N1 C14B C14A 104.2(3) . . ?
C15 C14B C14A 116.8(3) . . ?
N1 C14B H14C 108.4 . . ?
C15 C14B H14C 108.4 . . ?
C14A C14B H14C 108.4 . . ?
C5 C15 C1 119.6(3) . . ?
C5 C15 C14B 120.6(3) . . ?
C1 C15 C14B 119.6(3) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 119.9(3) . . ?
C10 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C11 C21 C20 119.3(4) . . ?
C11 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C12 C22 C23 119.8(4) . . ?
C12 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C13 119.6(4) . . ?
C24 C25 H25A 120.2 . . ?
C13 C25 H25A 120.2 . . ?
O4 C26 C27 110.1(3) . . ?
O4 C26 C9 107.9(3) . . ?
C27 C26 C9 114.8(3) . . ?
O4 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C9 C26 H26A 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C1S Cl1 110.6(7) . 3_566 ?
Cl1 C1S C1S 58.2(6) . 3_566 ?
Cl1 C1S C1S 52.4(6) 3_566 3_566 ?
Cl1 C1S H1SA 109.4 . . ?
Cl1 C1S H1SA 109.7 3_566 . ?
C1S C1S H1SA 126.0 3_566 . ?
Cl1 C1S H1SB 109.0 . . ?
Cl1 C1S H1SB 109.5 3_566 . ?
C1S C1S H1SB 125.3 3_566 . ?
H1SA C1S H1SB 108.6 . . ?
C1S Cl1 C1S 69.4(7) . 3_566 ?
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
N1 C8 1.355(5) . ?
N1 C7 1.446(5) . ?
N1 C14B 1.454(5) . ?
O1 C2 1.369(4) . ?
O1 C16 1.418(5) . ?
O2 C3 1.371(4) . ?
O2 C17 1.427(5) . ?
O3 C8 1.230(4) . ?
O4 C28 1.418(4) . ?
O4 C26 1.438(5) . ?
C1 C2 1.380(5) . ?
C1 C15 1.398(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.414(5) . ?
C3 C4 1.372(5) . ?
C4 C5 1.403(5) . ?
C4 H4A 0.9500 . ?
C5 C15 1.391(5) . ?
C5 C6 1.509(5) . ?
C6 C7 1.523(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C8A 1.510(5) . ?
C8A C14A 1.552(5) . ?
C8A C9 1.580(5) . ?
C8A H8AA 1.0000 . ?
C9 C13 1.531(5) . ?
C9 C10 1.535(5) . ?
C9 C26 1.541(5) . ?
C10 C18 1.388(5) . ?
C10 C11 1.397(5) . ?
C11 C21 1.378(5) . ?
C11 C14 1.505(5) . ?
C12 C22 1.377(5) . ?
C12 C13 1.405(5) . ?
C12 C14 1.510(5) . ?
C13 C25 1.388(5) . ?
C14 C14A 1.566(5) . ?
C14 H14A 1.0000 . ?
C14A C14B 1.545(5) . ?
C14A H14B 1.0000 . ?
C14B C15 1.524(5) . ?
C14B H14C 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.393(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.379(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.529(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1S Cl1 1.640(12) . ?
C1S Cl1 1.757(13) 3_566 ?
C1S C1S 1.94(2) 3_566 ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
Cl1 C1S 1.757(13) 3_566 ?
