#------------------------------------------------------------------------------
#$Date: 2021-09-30 04:45:36 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243643.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_7243643
loop_
_publ_author_name
'Luo, Xiai'
'Zhao, Yu'
'Tao, Susu'
'Yang, Zhong-Tao'
'Luo, Hui'
'Yang, Weiguang'
_publ_section_title
;
 A simple and efficient copper-catalyzed three-component reaction to
 synthesize (Z)-1,2-dihydro-2-iminoquinolines
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31152
_journal_page_last               31158
_journal_paper_doi               10.1039/D1RA06330H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C20 H22 N2 O4 S'
_chemical_formula_sum            'C20 H23 N2 O4 S'
_chemical_formula_weight         387.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.766(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.074(19)
_cell_length_b                   7.648(4)
_cell_length_c                   16.250(9)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.640
_cell_measurement_theta_min      2.490
_cell_volume                     3817(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker 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  0.0379
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25482
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_min         2.528
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.044
_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     249
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0582P)²+2.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3708
_reflns_number_total             4399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06330h2.cif
_cod_data_source_block           mo_052302_0m_a
_cod_database_code               7243643
_shelx_shelxl_version_number     2016/6
_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_max   0.980
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C15(H15), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
S1 S 0.39303(2) 0.74950(4) 0.50644(2) 0.03182(11) Uani 1 1 d . . . . .
O1 O 0.32788(4) 0.81913(16) 0.68183(8) 0.0506(3) Uani 1 1 d . . . . .
O2 O 0.38079(4) 0.42287(15) 0.78263(7) 0.0436(3) Uani 1 1 d . . . . .
H2 H 0.378450 0.333779 0.808586 0.065 Uiso 1 1 calc R U . . .
O3 O 0.40718(4) 0.87028(15) 0.57969(7) 0.0438(3) Uani 1 1 d . . . . .
O4 O 0.39005(4) 0.81901(15) 0.42158(7) 0.0427(3) Uani 1 1 d . . . . .
N1 N 0.34554(4) 0.66646(16) 0.48932(7) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.29420(3) 0.53167(15) 0.52867(7) 0.0308(2) Uani 1 1 d . . . . .
C1 C 0.23214(5) 0.4692(2) 0.57255(12) 0.0428(4) Uani 1 1 d . . . . .
H1 H 0.213162 0.514189 0.518982 0.051 Uiso 1 1 calc R U . . .
C2 C 0.21625(5) 0.4030(2) 0.63438(13) 0.0530(4) Uani 1 1 d . . . . .
H2A H 0.186448 0.403748 0.621994 0.064 Uiso 1 1 calc R U . . .
C3 C 0.24437(6) 0.3359(3) 0.71416(12) 0.0530(4) Uani 1 1 d . . . . .
H3 H 0.233435 0.289229 0.754533 0.064 Uiso 1 1 calc R U . . .
C4 C 0.28909(5) 0.3385(2) 0.73385(10) 0.0434(4) Uani 1 1 d . . . . .
H4 H 0.307915 0.295121 0.787956 0.052 Uiso 1 1 calc R U . . .
C5 C 0.30596(4) 0.40524(18) 0.67353(9) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.27711(4) 0.46735(18) 0.59197(9) 0.0311(3) Uani 1 1 d . . . . .
C7 C 0.26534(5) 0.5367(2) 0.43460(10) 0.0440(4) Uani 1 1 d . . . . .
H7A H 0.244340 0.444096 0.422593 0.066 Uiso 1 1 calc R U . . .
H7B H 0.282317 0.522138 0.398297 0.066 Uiso 1 1 calc R U . . .
H7C H 0.250536 0.647208 0.421571 0.066 Uiso 1 1 calc R U . . .
C8 C 0.33509(4) 0.59444(16) 0.55259(8) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.36493(4) 0.57625(17) 0.64916(8) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.394882 0.566841 0.651459 0.032 Uiso 1 1 calc R U . . .
C10 C 0.35453(4) 0.40763(17) 0.69081(8) 0.0298(3) Uani 1 1 d . . . . .
C11 C 0.36700(5) 0.24440(19) 0.65128(11) 0.0420(4) Uani 1 1 d . . . . .
H11A H 0.397578 0.247206 0.662253 0.063 Uiso 1 1 calc R U . . .
H11B H 0.350773 0.241499 0.588558 0.063 Uiso 1 1 calc R U . . .
H11C H 0.360461 0.141989 0.678198 0.063 Uiso 1 1 calc R U . . .
C12 C 0.36196(4) 0.74229(18) 0.70074(9) 0.0316(3) Uani 1 1 d . . . . .
C13 C 0.40295(6) 0.8032(2) 0.77326(10) 0.0470(4) Uani 1 1 d . . . . .
H13A H 0.422217 0.852953 0.747599 0.070 Uiso 1 1 calc R U . . .
H13B H 0.416938 0.705735 0.809999 0.070 Uiso 1 1 calc R U . . .
H13C H 0.395875 0.889933 0.808491 0.070 Uiso 1 1 calc R U . . .
C14 C 0.42980(4) 0.56981(19) 0.53422(10) 0.0349(3) Uani 1 1 d . . . . .
C15 C 0.41713(5) 0.4107(2) 0.49104(10) 0.0433(4) Uani 1 1 d . . . . .
H15 H 0.390653 0.401073 0.443678 0.052 Uiso 1 1 calc R U . . .
C16 C 0.44421(6) 0.2659(2) 0.51890(12) 0.0480(4) Uani 1 1 d . . . . .
H16 H 0.435395 0.158838 0.490795 0.058 Uiso 1 1 calc R U . . .
C17 C 0.48442(5) 0.2793(2) 0.58850(13) 0.0501(4) Uani 1 1 d . . . . .
C18 C 0.49711(6) 0.4408(3) 0.62812(16) 0.0665(6) Uani 1 1 d . . . . .
H18 H 0.524383 0.452434 0.672932 0.080 Uiso 1 1 calc R U . . .
C19 C 0.47002(5) 0.5861(2) 0.60248(14) 0.0562(5) Uani 1 1 d . . . . .
H19 H 0.478797 0.692927 0.630804 0.067 Uiso 1 1 calc R U . . .
C20 C 0.51311(7) 0.1196(3) 0.62150(18) 0.0758(7) Uani 1 1 d . . . . .
H20A H 0.497070 0.016437 0.594804 0.114 Uiso 1 1 calc R U . . .
H20B H 0.522124 0.111862 0.684755 0.114 Uiso 1 1 calc R U . . .
H20C H 0.538296 0.129494 0.605838 0.114 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
O3 S1 O4 116.00(8) . . ?
O3 S1 N1 112.98(7) . . ?
O3 S1 C14 107.67(8) . . ?
O4 S1 N1 105.15(6) . . ?
O4 S1 C14 108.93(7) . . ?
N1 S1 C14 105.59(8) . . ?
C10 O2 H2 109.5 . . ?
C8 N1 S1 123.15(10) . . ?
C6 N2 C7 118.58(12) . . ?
C8 N2 C6 122.39(11) . . ?
C8 N2 C7 118.97(12) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.18(15) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.60(15) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.85(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.81(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.76(14) . . ?
C4 C5 C10 123.00(13) . . ?
C6 C5 C10 118.19(12) . . ?
C1 C6 N2 120.22(13) . . ?
C5 C6 N2 119.04(12) . . ?
C5 C6 C1 120.74(13) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 116.60(11) . . ?
N1 C8 C9 125.83(12) . . ?
N2 C8 C9 117.57(11) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 111.24(10) . . ?
C8 C9 C12 109.74(11) . . ?
C10 C9 H9 107.8 . . ?
C12 C9 H9 107.8 . . ?
C12 C9 C10 112.16(11) . . ?
O2 C10 C5 112.63(11) . . ?
O2 C10 C9 103.93(10) . . ?
O2 C10 C11 110.61(12) . . ?
C5 C10 C9 108.55(10) . . ?
C5 C10 C11 110.04(11) . . ?
C11 C10 C9 110.92(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C9 120.26(12) . . ?
O1 C12 C13 122.34(14) . . ?
C13 C12 C9 117.39(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S1 119.92(12) . . ?
C19 C14 S1 119.79(13) . . ?
C19 C14 C15 120.18(15) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.74(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.74(17) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C20 120.73(19) . . ?
C18 C17 C16 118.46(16) . . ?
C18 C17 C20 120.78(18) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.54(17) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 119.25(17) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
S1 O3 1.4409(12) . ?
S1 O4 1.4467(13) . ?
S1 N1 1.6198(14) . ?
S1 C14 1.7787(16) . ?
O1 C12 1.2057(19) . ?
O2 H2 0.8200 . ?
O2 C10 1.4259(17) . ?
N1 C8 1.3203(18) . ?
N2 C6 1.4319(18) . ?
N2 C7 1.4722(18) . ?
N2 C8 1.3496(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C6 1.401(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.525(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.5189(18) . ?
C9 H9 0.9800 . ?
C9 C10 1.5530(19) . ?
C9 C12 1.545(2) . ?
C10 C11 1.529(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.503(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.390(2) . ?
C14 C19 1.386(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C17 C18 1.384(3) . ?
C17 C20 1.517(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
S1 N1 C8 N2 179.55(9) . . . . ?
S1 N1 C8 C9 -0.49(19) . . . . ?
S1 C14 C15 C16 -173.59(13) . . . . ?
S1 C14 C19 C18 175.07(16) . . . . ?
O3 S1 N1 C8 -50.44(14) . . . . ?
O3 S1 C14 C15 159.20(12) . . . . ?
O3 S1 C14 C19 -17.02(15) . . . . ?
O4 S1 N1 C8 -177.90(11) . . . . ?
O4 S1 C14 C15 -74.24(14) . . . . ?
O4 S1 C14 C19 109.54(15) . . . . ?
N1 S1 C14 C15 38.25(14) . . . . ?
N1 S1 C14 C19 -137.97(14) . . . . ?
N1 C8 C9 C10 -147.57(13) . . . . ?
N1 C8 C9 C12 87.72(15) . . . . ?
N2 C8 C9 C10 32.39(16) . . . . ?
N2 C8 C9 C12 -92.32(14) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C1 C6 N2 178.78(14) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 C10 -178.62(15) . . . . ?
C4 C5 C6 N2 -178.29(13) . . . . ?
C4 C5 C6 C1 2.6(2) . . . . ?
C4 C5 C10 O2 -30.23(19) . . . . ?
C4 C5 C10 C9 -144.75(13) . . . . ?
C4 C5 C10 C11 93.69(17) . . . . ?
C6 N2 C8 N1 -173.21(12) . . . . ?
C6 N2 C8 C9 6.83(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C5 C10 O2 152.13(12) . . . . ?
C6 C5 C10 C9 37.61(16) . . . . ?
C6 C5 C10 C11 -83.95(16) . . . . ?
C7 N2 C6 C1 -22.7(2) . . . . ?
C7 N2 C6 C5 158.20(13) . . . . ?
C7 N2 C8 N1 3.92(19) . . . . ?
C7 N2 C8 C9 -176.04(12) . . . . ?
C8 N2 C6 C1 154.46(13) . . . . ?
C8 N2 C6 C5 -24.66(19) . . . . ?
C8 C9 C10 O2 -172.36(10) . . . . ?
C8 C9 C10 C5 -52.27(14) . . . . ?
C8 C9 C10 C11 68.75(14) . . . . ?
C8 C9 C12 O1 34.99(17) . . . . ?
C8 C9 C12 C13 -144.20(13) . . . . ?
C10 C5 C6 N2 -0.54(19) . . . . ?
C10 C5 C6 C1 -179.66(13) . . . . ?
C10 C9 C12 O1 -89.18(16) . . . . ?
C10 C9 C12 C13 91.63(15) . . . . ?
C12 C9 C10 O2 -49.03(14) . . . . ?
C12 C9 C10 C5 71.07(13) . . . . ?
C12 C9 C10 C11 -167.92(11) . . . . ?
C14 S1 N1 C8 66.98(13) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C20 177.36(18) . . . . ?
C16 C17 C18 C19 2.7(3) . . . . ?
C17 C18 C19 C14 -1.6(3) . . . . ?
C19 C14 C15 C16 2.6(3) . . . . ?
C20 C17 C18 C19 -175.8(2) . . . . ?
