#------------------------------------------------------------------------------
#$Date: 2023-06-29 10:56:18 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131741.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_7131741
loop_
_publ_author_name
'Dapkekar, Anil Balajirao'
'Satyanarayana, Gedu'
_publ_section_title
;
 An electrochemical cascade process: synthesis of 3-selenylindoles from
 2-alkynylanilines with diselenides.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02294c
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C27 H21 N O2 S Se'
_chemical_formula_sum            'C27 H21 N O2 S Se'
_chemical_formula_weight         502.499
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-11 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9597(4)
_cell_length_b                   18.6637(15)
_cell_length_c                   20.6440(13)
_cell_measurement_reflns_used    346
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.71
_cell_volume                     2296.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19920
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.18
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.7129.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.979
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.3074
_refine_diff_density_min         -0.5272
_refine_diff_density_rms         0.0580
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.078(8)
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             9.3318
_refine_ls_goodness_of_fit_ref   1.0275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0275
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          -0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+0.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                4309
_reflns_number_total             5060
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc02294c2.cif
_cod_data_source_block           mo_gs_ab_2_537_0m
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7131741
_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
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C25(H25), C26(H26), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,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_refinement_flags_posn
Se1 Se 0.73650(5) 0.420264(17) 0.377171(12) 0.05244(11) Uani 1.000000 .
S1 S 0.06974(12) 0.30372(4) 0.21912(3) 0.04250(17) Uani 1.000000 .
O1 O -0.1035(4) 0.25472(12) 0.23675(10) 0.0631(6) Uani 1.000000 .
O2 O 0.0178(4) 0.36889(10) 0.18632(10) 0.0545(5) Uani 1.000000 .
C1 C 0.5015(5) 0.36280(14) 0.34362(11) 0.0376(6) Uani 1.000000 .
N2 N 0.1931(4) 0.32746(10) 0.28943(9) 0.0364(5) Uani 1.000000 .
C3 C 0.3646(5) 0.44769(13) 0.25629(11) 0.0341(5) Uani 1.000000 .
C4 C 0.3792(5) 0.44065(14) 0.47255(13) 0.0467(7) Uani 1.000000 .
H4 H 0.2941(5) 0.40855(14) 0.44840(13) 0.0560(8) Uiso 1.000000 R
C27 C 0.3634(4) 0.38065(12) 0.29442(11) 0.0339(5) Uani 1.000000 .
C2 C 0.2777(5) 0.25917(13) 0.17474(11) 0.0424(6) Uani 1.000000 .
C25 C 0.3046(7) 0.18529(16) 0.18262(15) 0.0658(10) Uani 1.000000 .
H25 H 0.2149(7) 0.16002(16) 0.21156(15) 0.0789(12) Uiso 1.000000 R
C26 C 0.4650(8) 0.15088(19) 0.14703(17) 0.0734(11) Uani 1.000000 .
H26 H 0.4805(8) 0.10155(19) 0.15157(17) 0.0881(13) Uiso 1.000000 R
C5 C 0.6023(7) 0.1858(2) 0.10543(17) 0.0701(10) Uani 1.000000 .
C6 C 0.5736(8) 0.2602(2) 0.09804(17) 0.0750(11) Uani 1.000000 .
H6 H 0.6651(8) 0.2855(2) 0.06962(17) 0.0900(13) Uiso 1.000000 R
C7 C 0.4118(6) 0.29531(16) 0.13247(14) 0.0609(8) Uani 1.000000 .
H7 H 0.3930(6) 0.34441(16) 0.12701(14) 0.0731(10) Uiso 1.000000 R
C8 C 0.7848(9) 0.1482(3) 0.0676(2) 0.1072(17) Uani 1.000000 .
H8a H 0.9288(9) 0.1625(15) 0.0839(12) 0.161(2) Uiso 1.000000 GR
H8b H 0.768(4) 0.0973(3) 0.0722(15) 0.161(2) Uiso 1.000000 GR
H8c H 0.773(4) 0.1609(16) 0.0227(4) 0.161(2) Uiso 1.000000 GR
C9 C 0.2380(5) 0.27483(12) 0.33846(11) 0.0384(6) Uani 1.000000 .
C10 C 0.1159(6) 0.21459(14) 0.35698(13) 0.0525(8) Uani 1.000000 .
H10 H -0.0139(6) 0.20105(14) 0.33516(13) 0.0630(10) Uiso 1.000000 R
C11 C 0.1951(7) 0.17600(14) 0.40882(14) 0.0606(10) Uani 1.000000 .
H11 H 0.1160(7) 0.13578(14) 0.42243(14) 0.0727(12) Uiso 1.000000 R
C12 C 0.3877(7) 0.19496(16) 0.44119(14) 0.0611(10) Uani 1.000000 .
H12 H 0.4385(7) 0.16666(16) 0.47525(14) 0.0733(12) Uiso 1.000000 R
C13 C 0.5074(6) 0.25574(16) 0.42374(12) 0.0506(7) Uani 1.000000 .
H13 H 0.6351(6) 0.26962(16) 0.44638(12) 0.0608(9) Uiso 1.000000 R
C14 C 0.4295(5) 0.29517(13) 0.37118(12) 0.0401(6) Uani 1.000000 .
C15 C 0.1876(5) 0.49612(14) 0.26042(14) 0.0493(8) Uani 1.000000 .
H15 H 0.0596(5) 0.48430(14) 0.28384(14) 0.0591(9) Uiso 1.000000 R
C16 C 0.2021(6) 0.56198(15) 0.22966(16) 0.0600(9) Uani 1.000000 .
H16 H 0.0835(6) 0.59422(15) 0.23243(16) 0.0720(10) Uiso 1.000000 R
C17 C 0.3912(6) 0.57983(16) 0.19508(14) 0.0525(7) Uani 1.000000 .
H17 H 0.4014(6) 0.62452(16) 0.17538(14) 0.0630(9) Uiso 1.000000 R
C18 C 0.5627(6) 0.53254(15) 0.18960(13) 0.0497(7) Uani 1.000000 .
H18 H 0.6886(6) 0.54443(15) 0.16522(13) 0.0596(9) Uiso 1.000000 R
C19 C 0.5512(5) 0.46604(14) 0.22041(12) 0.0432(6) Uani 1.000000 .
H19 H 0.6700(5) 0.43397(14) 0.21673(12) 0.0518(8) Uiso 1.000000 R
C20 C 0.5894(5) 0.45993(14) 0.45183(12) 0.0410(6) Uani 1.000000 .
C21 C 0.2937(6) 0.46903(15) 0.52951(13) 0.0541(8) Uani 1.000000 .
H21 H 0.1525(6) 0.45482(15) 0.54374(13) 0.0649(9) Uiso 1.000000 R
C22 C 0.4122(8) 0.51705(18) 0.56474(16) 0.0649(9) Uani 1.000000 .
H22 H 0.3525(8) 0.53571(18) 0.60279(16) 0.0778(11) Uiso 1.000000 R
C23 C 0.6206(8) 0.53803(18) 0.54403(16) 0.0708(11) Uani 1.000000 .
H23 H 0.7023(8) 0.57122(18) 0.56795(16) 0.0849(13) Uiso 1.000000 R
C24 C 0.7097(7) 0.50987(16) 0.48751(16) 0.0602(9) Uani 1.000000 .
H24 H 0.8506(7) 0.52450(16) 0.47343(16) 0.0722(10) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08110 2.30834 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C20 Se1 C1 100.03(11) . . ?
O2 S1 O1 120.72(15) . . ?
N2 S1 O1 105.33(12) . . ?
N2 S1 O2 106.21(11) . . ?
C2 S1 O1 109.95(13) . . ?
C2 S1 O2 108.07(13) . . ?
C2 S1 N2 105.47(12) . . ?
C27 C1 Se1 125.89(19) . . ?
C14 C1 Se1 124.62(19) . . ?
C14 C1 C27 109.3(2) . . ?
C27 N2 S1 123.81(16) . . ?
C9 N2 S1 120.55(16) . . ?
C9 N2 C27 107.1(2) . . ?
C15 C3 C27 120.9(2) . . ?
C19 C3 C27 120.0(2) . . ?
C19 C3 C15 118.9(2) . . ?
C20 C4 H4 120.01(16) . . ?
C21 C4 H4 120.01(19) . . ?
C21 C4 C20 120.0(3) . . ?
N2 C27 C1 108.5(2) . . ?
C3 C27 C1 127.4(2) . . ?
C3 C27 N2 123.7(2) . . ?
C25 C2 S1 119.3(2) . . ?
C7 C2 S1 121.0(2) . . ?
C7 C2 C25 119.7(3) . . ?
H25 C25 C2 120.6(2) . . ?
C26 C25 C2 118.8(3) . . ?
C26 C25 H25 120.6(2) . . ?
H26 C26 C25 118.7(2) . . ?
C5 C26 C25 122.6(3) . . ?
C5 C26 H26 118.7(2) . . ?
C6 C5 C26 118.0(3) . . ?
C8 C5 C26 122.7(4) . . ?
C8 C5 C6 119.3(4) . . ?
H6 C6 C5 119.9(2) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9(2) . . ?
C6 C7 C2 120.7(3) . . ?
H7 C7 C2 119.66(17) . . ?
H7 C7 C6 119.7(2) . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C10 C9 N2 130.4(3) . . ?
C14 C9 N2 108.1(2) . . ?
C14 C9 C10 121.3(3) . . ?
H10 C10 C9 121.38(19) . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 H10 121.4(2) . . ?
H11 C11 C10 119.0(2) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 118.97(17) . . ?
H12 C12 C11 119.55(17) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6(2) . . ?
H13 C13 C12 121.2(2) . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 H13 121.19(18) . . ?
C9 C14 C1 107.0(2) . . ?
C13 C14 C1 131.9(3) . . ?
C13 C14 C9 120.8(3) . . ?
H15 C15 C3 119.98(15) . . ?
C16 C15 C3 120.0(3) . . ?
C16 C15 H15 119.98(18) . . ?
H16 C16 C15 119.88(18) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.88(17) . . ?
H17 C17 C16 119.87(17) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.87(17) . . ?
H18 C18 C17 119.88(17) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.88(17) . . ?
C18 C19 C3 120.3(3) . . ?
H19 C19 C3 119.84(15) . . ?
H19 C19 C18 119.84(17) . . ?
C4 C20 Se1 124.4(2) . . ?
C24 C20 Se1 116.7(2) . . ?
C24 C20 C4 118.8(3) . . ?
H21 C21 C4 119.44(19) . . ?
C22 C21 C4 121.1(3) . . ?
C22 C21 H21 119.4(2) . . ?
H22 C22 C21 120.2(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2(2) . . ?
H23 C23 C22 120.0(2) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0(2) . . ?
C23 C24 C20 120.3(4) . . ?
H24 C24 C20 119.9(2) . . ?
H24 C24 C23 119.9(2) . . ?
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
Se1 C1 1.895(3) . ?
Se1 C20 1.921(3) . ?
S1 O1 1.426(2) . ?
S1 O2 1.426(2) . ?
S1 N2 1.686(2) . ?
S1 C2 1.751(3) . ?
C1 C27 1.349(4) . ?
C1 C14 1.449(4) . ?
N2 C27 1.423(3) . ?
N2 C9 1.436(3) . ?
C3 C27 1.478(3) . ?
C3 C15 1.391(4) . ?
C3 C19 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C20 1.372(4) . ?
C4 C21 1.387(4) . ?
C2 C25 1.398(4) . ?
C2 C7 1.362(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(5) . ?
C26 H26 0.9300 . ?
C26 C5 1.353(5) . ?
C5 C6 1.408(5) . ?
C5 C8 1.511(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C9 C10 1.393(4) . ?
C9 C14 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9300 . ?
C20 C24 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?
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
Se1 C1 C27 N2 -172.7(2) . . . . ?
Se1 C1 C27 C3 0.1(3) . . . . ?
Se1 C1 C14 C9 172.4(2) . . . . ?
Se1 C1 C14 C13 -1.8(3) . . . . ?
Se1 C20 C4 C21 175.8(2) . . . . ?
Se1 C20 C24 C23 -176.4(2) . . . . ?
S1 N2 C27 C1 -148.6(2) . . . . ?
S1 N2 C27 C3 38.3(2) . . . . ?
S1 N2 C9 C10 -35.6(3) . . . . ?
S1 N2 C9 C14 148.3(2) . . . . ?
S1 C2 C25 C26 179.0(3) . . . . ?
S1 C2 C7 C6 180.0(3) . . . . ?
C1 C27 N2 C9 -0.9(2) . . . . ?
C1 C27 C3 C15 -112.9(3) . . . . ?
C1 C27 C3 C19 61.4(3) . . . . ?
C1 C14 C9 N2 1.9(2) . . . . ?
C1 C14 C9 C10 -174.7(2) . . . . ?
C1 C14 C13 C12 174.5(3) . . . . ?
N2 C27 C3 C15 59.0(3) . . . . ?
N2 C27 C3 C19 -126.8(2) . . . . ?
N2 C9 C10 C11 -176.2(3) . . . . ?
N2 C9 C14 C13 176.9(2) . . . . ?
C3 C15 C16 C17 -0.1(4) . . . . ?
C3 C19 C18 C17 0.5(3) . . . . ?
C4 C20 C24 C23 1.8(3) . . . . ?
C4 C21 C22 C23 -0.1(4) . . . . ?
C2 C25 C26 C5 1.5(4) . . . . ?
C2 C7 C6 C5 0.6(4) . . . . ?
C25 C26 C5 C6 -1.4(5) . . . . ?
C25 C26 C5 C8 178.0(4) . . . . ?
C26 C5 C6 C7 0.3(4) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C14 C13 C12 1.0(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C20 C24 C23 C22 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
