#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221524.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_2221524
loop_
_publ_author_name
'Zonouzi, Afsaneh'
'Biniaz, Mojtaba'
'Rahmani, Hossein'
'Ng, Seik Weng'
_publ_section_title
;
 (5E)-Dimethyl
 2-bromomethyl-5-cyclohexylimino-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
;
_journal_coeditor_code           TK2389
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o751
_journal_paper_doi               10.1107/S1600536809008496
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H24 Br N O5'
_chemical_formula_moiety         'C21 H24 Br N O5'
_chemical_formula_sum            'C21 H24 Br N O5'
_chemical_formula_weight         450.32
_chemical_name_systematic
;
(5E)-Dimethyl
2-bromomethyl-5-cyclohexylimino-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
;
_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
_cell_angle_beta                 97.3300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8599(3)
_cell_length_b                   7.28710(10)
_cell_length_c                   17.4145(3)
_cell_measurement_reflns_used    3661
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     2122.06(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19142
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.31
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+3.6326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                4034
_reflns_number_total             4873
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2389.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221524
_cod_database_fobs_code          2221524
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_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
Br Br1 0.25611(3) 1.02341(5) 0.45239(2) 0.03930(16) Uani d . 1 . .
O O1 0.29800(12) 0.6088(3) 0.49013(12) 0.0216(4) Uani d . 1 . .
O O2 0.09230(13) 0.3244(3) 0.36320(12) 0.0240(5) Uani d . 1 . .
O O3 0.11434(15) 0.5554(4) 0.28251(13) 0.0297(5) Uani d . 1 . .
O O4 0.06942(14) 0.8094(3) 0.54175(13) 0.0289(5) Uani d . 1 . .
O O5 0.02390(13) 0.6629(3) 0.43103(13) 0.0259(5) Uani d . 1 . .
N N1 0.30562(15) 0.4537(4) 0.37308(15) 0.0207(5) Uani d . 1 . .
C C1 0.23476(17) 0.6816(4) 0.53027(16) 0.0186(6) Uani d . 1 . .
C C2 0.16009(17) 0.6470(4) 0.47364(16) 0.0185(6) Uani d . 1 . .
C C3 0.17954(17) 0.5531(4) 0.41267(16) 0.0183(6) Uani d . 1 . .
C C4 0.26637(18) 0.5307(4) 0.42102(16) 0.0185(6) Uani d . 1 . .
C C5 0.25368(19) 0.8840(4) 0.54633(17) 0.0240(6) Uani d . 1 . .
H H5A 0.3062 0.8943 0.5787 0.029 Uiso calc R 1 . .
H H5B 0.2128 0.9369 0.5759 0.029 Uiso calc R 1 . .
C C6 0.23270(17) 0.5743(4) 0.60559(16) 0.0190(6) Uani d . 1 . .
C C7 0.25969(18) 0.3940(4) 0.61047(17) 0.0219(6) Uani d . 1 . .
H H7 0.2790 0.3382 0.5672 0.026 Uiso calc R 1 . .
C C8 0.25852(19) 0.2952(4) 0.67858(19) 0.0251(6) Uani d . 1 . .
H H8 0.2771 0.1720 0.6815 0.030 Uiso calc R 1 . .
C C9 0.2307(2) 0.3741(5) 0.74210(19) 0.0281(7) Uani d . 1 . .
H H9 0.2305 0.3060 0.7886 0.034 Uiso calc R 1 . .
C C10 0.2030(2) 0.5530(5) 0.73749(19) 0.0308(7) Uani d . 1 . .
H H10 0.1836 0.6080 0.7809 0.037 Uiso calc R 1 . .
C C11 0.20363(19) 0.6531(5) 0.66923(18) 0.0252(6) Uani d . 1 . .
H H11 0.1841 0.7755 0.6662 0.030 Uiso calc R 1 . .
C C12 0.08049(18) 0.7155(4) 0.48724(17) 0.0212(6) Uani d . 1 . .
C C13 -0.05632(18) 0.7330(5) 0.4356(2) 0.0291(7) Uani d . 1 . .
H H13A -0.0942 0.6741 0.3957 0.044 Uiso calc R 1 . .
H H13B -0.0571 0.8660 0.4273 0.044 Uiso calc R 1 . .
H H13C -0.0717 0.7059 0.4868 0.044 Uiso calc R 1 . .
C C14 0.12496(18) 0.4812(4) 0.34460(17) 0.0194(6) Uani d . 1 . .
C C15 0.0330(2) 0.2459(5) 0.3044(2) 0.0329(8) Uani d . 1 . .
H H15A 0.0136 0.1294 0.3232 0.049 Uiso calc R 1 . .
H H15B 0.0572 0.2240 0.2570 0.049 Uiso calc R 1 . .
H H15C -0.0120 0.3312 0.2934 0.049 Uiso calc R 1 . .
C C16 0.39323(18) 0.4490(5) 0.38899(18) 0.0236(6) Uani d . 1 . .
H H16 0.4097 0.4544 0.4462 0.028 Uiso calc R 1 . .
C C17 0.4273(2) 0.6150(5) 0.3507(2) 0.0330(8) Uani d . 1 . .
H H17A 0.4051 0.6189 0.2953 0.040 Uiso calc R 1 . .
H H17B 0.4109 0.7288 0.3755 0.040 Uiso calc R 1 . .
C C18 0.5186(2) 0.6070(6) 0.3579(2) 0.0382(9) Uani d . 1 . .
H H18A 0.5385 0.7119 0.3297 0.046 Uiso calc R 1 . .
H H18B 0.5410 0.6176 0.4130 0.046 Uiso calc R 1 . .
C C19 0.5467(2) 0.4285(7) 0.3250(2) 0.0402(9) Uani d . 1 . .
H H19A 0.5280 0.4226 0.2688 0.048 Uiso calc R 1 . .
H H19B 0.6059 0.4249 0.3321 0.048 Uiso calc R 1 . .
C C20 0.5149(2) 0.2658(6) 0.3648(2) 0.0405(9) Uani d . 1 . .
H H20A 0.5370 0.2663 0.4202 0.049 Uiso calc R 1 . .
H H20B 0.5323 0.1512 0.3414 0.049 Uiso calc R 1 . .
C C21 0.4232(2) 0.2705(5) 0.3573(2) 0.0338(8) Uani d . 1 . .
H H21A 0.4010 0.2575 0.3022 0.041 Uiso calc R 1 . .
H H21B 0.4040 0.1656 0.3860 0.041 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'
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'
Br Br -0.2901 2.4595 '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 C1 . . 110.3(2) ?
C14 O2 C15 . . 115.9(3) ?
C12 O5 C13 . . 116.2(2) ?
C4 N1 C16 . . 119.1(3) ?
O1 C1 C2 . . 103.1(2) ?
O1 C1 C5 . . 107.0(2) ?
C2 C1 C5 . . 114.6(2) ?
O1 C1 C6 . . 109.0(2) ?
C2 C1 C6 . . 111.4(2) ?
C5 C1 C6 . . 111.3(2) ?
C3 C2 C12 . . 128.2(3) ?
C3 C2 C1 . . 109.5(3) ?
C12 C2 C1 . . 122.3(3) ?
C2 C3 C4 . . 108.8(2) ?
C2 C3 C14 . . 128.2(3) ?
C4 C3 C14 . . 123.1(3) ?
N1 C4 O1 . . 125.8(3) ?
N1 C4 C3 . . 126.0(3) ?
O1 C4 C3 . . 108.2(2) ?
C1 C5 Br1 . . 112.3(2) ?
C1 C5 H5A . . 109.1 ?
Br1 C5 H5A . . 109.1 ?
C1 C5 H5B . . 109.1 ?
Br1 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.9 ?
C11 C6 C7 . . 119.2(3) ?
C11 C6 C1 . . 121.3(3) ?
C7 C6 C1 . . 119.5(3) ?
C6 C7 C8 . . 120.1(3) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C9 C8 C7 . . 120.7(3) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 119.5(3) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C9 C10 C11 . . 120.2(3) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C6 C11 C10 . . 120.3(3) ?
C6 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
O4 C12 O5 . . 125.0(3) ?
O4 C12 C2 . . 123.6(3) ?
O5 C12 C2 . . 111.4(3) ?
O5 C13 H13A . . 109.5 ?
O5 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O5 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 O2 . . 126.0(3) ?
O3 C14 C3 . . 124.1(3) ?
O2 C14 C3 . . 109.9(2) ?
O2 C15 H15A . . 109.5 ?
O2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N1 C16 C21 . . 108.9(3) ?
N1 C16 C17 . . 108.9(3) ?
C21 C16 C17 . . 111.0(3) ?
N1 C16 H16 . . 109.3 ?
C21 C16 H16 . . 109.3 ?
C17 C16 H16 . . 109.3 ?
C18 C17 C16 . . 111.4(3) ?
C18 C17 H17A . . 109.3 ?
C16 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
C16 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C19 C18 C17 . . 111.2(3) ?
C19 C18 H18A . . 109.4 ?
C17 C18 H18A . . 109.4 ?
C19 C18 H18B . . 109.4 ?
C17 C18 H18B . . 109.4 ?
H18A C18 H18B . . 108.0 ?
C20 C19 C18 . . 110.8(3) ?
C20 C19 H19A . . 109.5 ?
C18 C19 H19A . . 109.5 ?
C20 C19 H19B . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
C19 C20 C21 . . 110.9(3) ?
C19 C20 H20A . . 109.5 ?
C21 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C21 C20 H20B . . 109.5 ?
H20A C20 H20B . . 108.0 ?
C16 C21 C20 . . 111.4(3) ?
C16 C21 H21A . . 109.3 ?
C20 C21 H21A . . 109.3 ?
C16 C21 H21B . . 109.3 ?
C20 C21 H21B . . 109.3 ?
H21A C21 H21B . . 108.0 ?
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
Br1 C5 . 1.930(3) ?
O1 C4 . 1.376(3) ?
O1 C1 . 1.448(3) ?
O2 C14 . 1.326(4) ?
O2 C15 . 1.454(4) ?
O3 C14 . 1.202(4) ?
O4 C12 . 1.204(4) ?
O5 C12 . 1.333(4) ?
O5 C13 . 1.457(4) ?
N1 C4 . 1.261(4) ?
N1 C16 . 1.468(4) ?
C1 C2 . 1.518(4) ?
C1 C5 . 1.528(4) ?
C1 C6 . 1.531(4) ?
C2 C3 . 1.339(4) ?
C2 C12 . 1.479(4) ?
C3 C4 . 1.462(4) ?
C3 C14 . 1.499(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C11 . 1.392(4) ?
C6 C7 . 1.389(4) ?
C7 C8 . 1.390(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.381(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.384(5) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.396(4) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C21 . 1.524(5) ?
C16 C17 . 1.528(5) ?
C16 H16 . 1.0000 ?
C17 C18 . 1.529(5) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.521(6) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.506(6) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.535(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
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
C4 O1 C1 C2 . . . . -3.2(3) ?
C4 O1 C1 C5 . . . . -124.4(2) ?
C4 O1 C1 C6 . . . . 115.1(2) ?
O1 C1 C2 C3 . . . . 4.5(3) ?
C5 C1 C2 C3 . . . . 120.4(3) ?
C6 C1 C2 C3 . . . . -112.2(3) ?
O1 C1 C2 C12 . . . . -174.1(2) ?
C5 C1 C2 C12 . . . . -58.2(4) ?
C6 C1 C2 C12 . . . . 69.2(3) ?
C12 C2 C3 C4 . . . . 174.5(3) ?
C1 C2 C3 C4 . . . . -4.0(3) ?
C12 C2 C3 C14 . . . . -4.6(5) ?
C1 C2 C3 C14 . . . . 176.9(3) ?
C16 N1 C4 O1 . . . . -2.1(5) ?
C16 N1 C4 C3 . . . . 177.6(3) ?
C1 O1 C4 N1 . . . . -179.2(3) ?
C1 O1 C4 C3 . . . . 1.1(3) ?
C2 C3 C4 N1 . . . . -177.8(3) ?
C14 C3 C4 N1 . . . . 1.4(5) ?
C2 C3 C4 O1 . . . . 2.0(3) ?
C14 C3 C4 O1 . . . . -178.9(3) ?
O1 C1 C5 Br1 . . . . 61.4(3) ?
C2 C1 C5 Br1 . . . . -52.2(3) ?
C6 C1 C5 Br1 . . . . -179.67(19) ?
O1 C1 C6 C11 . . . . 153.4(3) ?
C2 C1 C6 C11 . . . . -93.6(3) ?
C5 C1 C6 C11 . . . . 35.6(4) ?
O1 C1 C6 C7 . . . . -27.2(3) ?
C2 C1 C6 C7 . . . . 85.9(3) ?
C5 C1 C6 C7 . . . . -145.0(3) ?
C11 C6 C7 C8 . . . . -0.8(4) ?
C1 C6 C7 C8 . . . . 179.7(3) ?
C6 C7 C8 C9 . . . . 0.0(5) ?
C7 C8 C9 C10 . . . . 0.6(5) ?
C8 C9 C10 C11 . . . . -0.3(5) ?
C7 C6 C11 C10 . . . . 1.1(5) ?
C1 C6 C11 C10 . . . . -179.4(3) ?
C9 C10 C11 C6 . . . . -0.6(5) ?
C13 O5 C12 O4 . . . . 2.8(5) ?
C13 O5 C12 C2 . . . . -176.0(3) ?
C3 C2 C12 O4 . . . . -175.0(3) ?
C1 C2 C12 O4 . . . . 3.3(5) ?
C3 C2 C12 O5 . . . . 3.8(4) ?
C1 C2 C12 O5 . . . . -177.9(3) ?
C15 O2 C14 O3 . . . . -5.8(4) ?
C15 O2 C14 C3 . . . . 175.4(3) ?
C2 C3 C14 O3 . . . . 100.1(4) ?
C4 C3 C14 O3 . . . . -78.9(4) ?
C2 C3 C14 O2 . . . . -81.1(4) ?
C4 C3 C14 O2 . . . . 99.9(3) ?
C4 N1 C16 C21 . . . . 146.3(3) ?
C4 N1 C16 C17 . . . . -92.6(3) ?
N1 C16 C17 C18 . . . . -173.9(3) ?
C21 C16 C17 C18 . . . . -54.1(4) ?
C16 C17 C18 C19 . . . . 55.4(4) ?
C17 C18 C19 C20 . . . . -57.0(4) ?
C18 C19 C20 C21 . . . . 57.2(4) ?
N1 C16 C21 C20 . . . . 174.2(3) ?
C17 C16 C21 C20 . . . . 54.4(4) ?
C19 C20 C21 C16 . . . . -56.3(4) ?
