#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:27:45 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181607 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224332.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_7224332
loop_
_publ_author_name
'Suhonen, Aku'
'Kortelainen, Minna'
'Nauha, Elisa'
'Yliniemelä-Sipari, Sanna'
'Pihko, Petri M.'
'Nissinen, Maija'
_publ_section_title
;
 Conformational properties and folding analysis of a series of seven
 oligoamide foldamers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2005
_journal_paper_doi               10.1039/C5CE02458G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H23 N5 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C30 H27 N5 O5'
_chemical_formula_weight         537.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                114.6880(10)
_cell_angle_beta                 97.2880(10)
_cell_angle_gamma                103.6930(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7193(2)
_cell_length_b                   13.1332(3)
_cell_length_c                   13.2791(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1297.73(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KappaCCD, Mo, APEX II'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13017
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo (otwinowski, Borek, Majewski & Minor, 2003) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0586
_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)+(0.0536P)²+0.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                4386
_reflns_number_total             6647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02458g2.cif
_cod_data_source_block           4-Diox-S1
_cod_depositor_comments
'Adding full bibliography for 7224320--7224336.cif.'
_cod_original_cell_volume        1297.73(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.2732(2) -0.17081(14) 0.08721(13) 0.0403(4) Uani 1 1 d .
O2 O 0.20393(17) 0.14641(12) 0.41482(12) 0.0292(3) Uani 1 1 d .
O3 O 0.53121(19) 0.64096(12) 0.33171(13) 0.0344(4) Uani 1 1 d .
O4 O 0.73941(17) 0.31430(11) 0.31683(12) 0.0265(3) Uani 1 1 d .
N1 N 0.2498(2) -0.05036(14) 0.26156(14) 0.0264(4) Uani 1 1 d .
H1N H 0.196(3) -0.009(2) 0.297(2) 0.032 Uiso 1 1 d .
N2 N 0.4537(2) 0.19178(14) 0.37634(14) 0.0246(3) Uani 1 1 d .
H2N H 0.525(3) 0.243(2) 0.369(2) 0.030 Uiso 1 1 d .
N3 N 0.6503(2) 0.49744(14) 0.31179(14) 0.0246(4) Uani 1 1 d .
H3N H 0.638(3) 0.440(2) 0.321(2) 0.029 Uiso 1 1 d .
N4 N 0.7603(2) 0.32172(14) 0.15082(15) 0.0249(4) Uani 1 1 d .
H4N H 0.749(3) 0.276(2) 0.076(2) 0.030 Uiso 1 1 d .
N5 N 0.41221(19) 0.38281(13) 0.36787(13) 0.0219(3) Uani 1 1 d .
C1 C -0.0954(3) -0.11705(19) 0.1645(2) 0.0347(5) Uani 1 1 d .
H1 H -0.0637 -0.0947 0.2438 0.042 Uiso 1 1 calc R
C2 C -0.2536(3) -0.1327(2) 0.1146(2) 0.0440(6) Uani 1 1 d .
H2 H -0.3303 -0.1211 0.1597 0.053 Uiso 1 1 calc R
C3 C -0.3003(3) -0.1650(2) -0.0001(2) 0.0509(7) Uani 1 1 d .
H3 H -0.4097 -0.1771 -0.0346 0.061 Uiso 1 1 calc R
C4 C -0.1889(4) -0.1799(3) -0.0648(2) 0.0569(8) Uani 1 1 d .
H4 H -0.2208 -0.2003 -0.1437 0.068 Uiso 1 1 calc R
C5 C -0.0306(3) -0.1653(2) -0.0158(2) 0.0465(6) Uani 1 1 d .
H5 H 0.0454 -0.1769 -0.0615 0.056 Uiso 1 1 calc R
C6 C 0.0181(3) -0.13379(17) 0.09935(18) 0.0296(4) Uani 1 1 d .
C7 C 0.1903(3) -0.12092(17) 0.14761(17) 0.0279(4) Uani 1 1 d .
C8 C 0.4128(2) -0.01896(16) 0.32291(16) 0.0240(4) Uani 1 1 d .
C9 C 0.4772(3) -0.10465(17) 0.32864(18) 0.0300(4) Uani 1 1 d .
H9 H 0.4097 -0.1850 0.2934 0.036 Uiso 1 1 calc R
C10 C 0.6383(3) -0.07351(19) 0.38521(19) 0.0340(5) Uani 1 1 d .
H10 H 0.6813 -0.1325 0.3884 0.041 Uiso 1 1 calc R
C11 C 0.7375(3) 0.04371(19) 0.43738(18) 0.0334(5) Uani 1 1 d .
H11 H 0.8491 0.0648 0.4745 0.040 Uiso 1 1 calc R
C12 C 0.6734(3) 0.12968(18) 0.43508(17) 0.0297(4) Uani 1 1 d .
H12 H 0.7411 0.2101 0.4719 0.036 Uiso 1 1 calc R
C13 C 0.5112(2) 0.09991(16) 0.37965(16) 0.0233(4) Uani 1 1 d .
C14 C 0.3123(2) 0.21078(16) 0.39591(15) 0.0232(4) Uani 1 1 d .
C15 C 0.2906(2) 0.31856(16) 0.38966(15) 0.0231(4) Uani 1 1 d .
C16 C 0.1477(2) 0.34599(18) 0.40477(17) 0.0290(4) Uani 1 1 d .
H16 H 0.0627 0.2976 0.4191 0.035 Uiso 1 1 calc R
C17 C 0.1336(3) 0.4461(2) 0.39830(18) 0.0319(5) Uani 1 1 d .
H17 H 0.0380 0.4677 0.4085 0.038 Uiso 1 1 calc R
C18 C 0.2585(3) 0.51426(18) 0.37704(16) 0.0285(4) Uani 1 1 d .
H18 H 0.2509 0.5835 0.3730 0.034 Uiso 1 1 calc R
C19 C 0.3961(2) 0.47948(16) 0.36158(16) 0.0232(4) Uani 1 1 d .
C20 C 0.5329(2) 0.54873(16) 0.33391(16) 0.0244(4) Uani 1 1 d .
C21 C 0.7863(2) 0.53249(16) 0.27361(16) 0.0240(4) Uani 1 1 d .
C22 C 0.8721(3) 0.65173(17) 0.31239(18) 0.0295(4) Uani 1 1 d .
H22 H 0.8417 0.7111 0.3690 0.035 Uiso 1 1 calc R
C23 C 1.0006(3) 0.68407(19) 0.2693(2) 0.0353(5) Uani 1 1 d .
H23 H 1.0585 0.7655 0.2968 0.042 Uiso 1 1 calc R
C24 C 1.0455(3) 0.5986(2) 0.1861(2) 0.0358(5) Uani 1 1 d .
H24 H 1.1310 0.6211 0.1542 0.043 Uiso 1 1 calc R
C25 C 0.9651(3) 0.47994(19) 0.14971(18) 0.0309(4) Uani 1 1 d .
H25 H 0.9973 0.4212 0.0938 0.037 Uiso 1 1 calc R
C26 C 0.8381(2) 0.44611(16) 0.19399(16) 0.0245(4) Uani 1 1 d .
C27 C 0.7241(2) 0.26384(16) 0.21230(17) 0.0246(4) Uani 1 1 d .
C28 C 0.6635(3) 0.13051(18) 0.1460(2) 0.0394(5) Uani 1 1 d .
H28A H 0.7405 0.0988 0.1739 0.059 Uiso 1 1 calc R
H28B H 0.6547 0.1061 0.0644 0.059 Uiso 1 1 calc R
H28C H 0.5561 0.1001 0.1566 0.059 Uiso 1 1 calc R
O100 O 0.4918(2) 0.41500(14) 0.03915(15) 0.0437(4) Uani 1 1 d .
C100 C 0.3686(3) 0.4695(2) 0.0421(2) 0.0437(6) Uani 1 1 d .
H10A H 0.3218 0.4753 0.1077 0.052 Uiso 1 1 calc R
H10B H 0.2797 0.4208 -0.0293 0.052 Uiso 1 1 calc R
C101 C 0.5601(3) 0.4092(2) -0.0538(2) 0.0460(6) Uani 1 1 d .
H10C H 0.4743 0.3598 -0.1267 0.055 Uiso 1 1 calc R
H10D H 0.6464 0.3716 -0.0560 0.055 Uiso 1 1 calc R
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'
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
C7 N1 C8 124.69(17) . .
C7 N1 H1N 119.0(16) . .
C8 N1 H1N 114.7(16) . .
C14 N2 C13 127.54(17) . .
C14 N2 H2N 119.1(15) . .
C13 N2 H2N 112.9(15) . .
C20 N3 C21 127.54(17) . .
C20 N3 H3N 114.2(17) . .
C21 N3 H3N 118.3(17) . .
C27 N4 C26 127.19(17) . .
C27 N4 H4N 115.9(15) . .
C26 N4 H4N 116.1(15) . .
C15 N5 C19 118.09(16) . .
C2 C1 C6 120.5(2) . .
C2 C1 H1 119.7 . .
C6 C1 H1 119.7 . .
C3 C2 C1 120.1(2) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.0(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.5(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 118.7(2) . .
C5 C6 C7 118.2(2) . .
C1 C6 C7 123.12(19) . .
O1 C7 N1 122.13(19) . .
O1 C7 C6 122.38(18) . .
N1 C7 C6 115.49(17) . .
C9 C8 C13 119.26(19) . .
C9 C8 N1 121.01(17) . .
C13 C8 N1 119.72(17) . .
C10 C9 C8 120.49(19) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.13(19) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 119.7(2) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.79(19) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C8 119.51(17) . .
C12 C13 N2 118.23(17) . .
C8 C13 N2 122.14(18) . .
O2 C14 N2 125.27(18) . .
O2 C14 C15 120.37(17) . .
N2 C14 C15 114.34(16) . .
N5 C15 C16 123.22(18) . .
N5 C15 C14 116.76(16) . .
C16 C15 C14 120.01(18) . .
C17 C16 C15 117.84(19) . .
C17 C16 H16 121.1 . .
C15 C16 H16 121.1 . .
C18 C17 C16 119.83(18) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 118.51(18) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
N5 C19 C18 122.51(19) . .
N5 C19 C20 117.12(16) . .
C18 C19 C20 120.36(17) . .
O3 C20 N3 126.0(2) . .
O3 C20 C19 121.19(17) . .
N3 C20 C19 112.78(16) . .
C22 C21 N3 121.73(17) . .
C22 C21 C26 118.74(18) . .
N3 C21 C26 119.53(17) . .
C23 C22 C21 120.65(19) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 120.4(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 119.6(2) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 120.69(19) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C21 119.83(18) . .
C25 C26 N4 117.13(17) . .
C21 C26 N4 122.97(18) . .
O4 C27 N4 123.45(17) . .
O4 C27 C28 120.58(18) . .
N4 C27 C28 115.97(18) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C101 O100 C100 109.19(18) . .
O100 C100 C101 109.8(2) . 2_665
O100 C100 H10A 109.7 . .
C101 C100 H10A 109.7 2_665 .
O100 C100 H10B 109.7 . .
C101 C100 H10B 109.7 2_665 .
H10A C100 H10B 108.2 . .
O100 C101 C100 110.82(19) . 2_665
O100 C101 H10C 109.5 . .
C100 C101 H10C 109.5 2_665 .
O100 C101 H10D 109.5 . .
C100 C101 H10D 109.5 2_665 .
H10C C101 H10D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.235(2) .
O2 C14 1.237(2) .
O3 C20 1.227(2) .
O4 C27 1.236(2) .
N1 C7 1.349(3) .
N1 C8 1.415(3) .
N1 H1N 0.84(2) .
N2 C14 1.350(2) .
N2 C13 1.426(2) .
N2 H2N 0.85(2) .
N3 C20 1.351(2) .
N3 C21 1.401(3) .
N3 H3N 0.80(2) .
N4 C27 1.347(3) .
N4 C26 1.432(2) .
N4 H4N 0.89(2) .
N5 C15 1.334(2) .
N5 C19 1.345(2) .
C1 C2 1.380(3) .
C1 C6 1.391(3) .
C1 H1 0.9500 .
C2 C3 1.374(4) .
C2 H2 0.9500 .
C3 C4 1.372(4) .
C3 H3 0.9500 .
C4 C5 1.382(4) .
C4 H4 0.9500 .
C5 C6 1.383(3) .
C5 H5 0.9500 .
C6 C7 1.497(3) .
C8 C9 1.395(3) .
C8 C13 1.400(3) .
C9 C10 1.382(3) .
C9 H9 0.9500 .
C10 C11 1.387(3) .
C10 H10 0.9500 .
C11 C12 1.383(3) .
C11 H11 0.9500 .
C12 C13 1.389(3) .
C12 H12 0.9500 .
C14 C15 1.506(3) .
C15 C16 1.391(3) .
C16 C17 1.386(3) .
C16 H16 0.9500 .
C17 C18 1.376(3) .
C17 H17 0.9500 .
C18 C19 1.391(3) .
C18 H18 0.9500 .
C19 C20 1.504(3) .
C21 C22 1.397(3) .
C21 C26 1.404(3) .
C22 C23 1.380(3) .
C22 H22 0.9500 .
C23 C24 1.384(3) .
C23 H23 0.9500 .
C24 C25 1.386(3) .
C24 H24 0.9500 .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C27 C28 1.509(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O100 C101 1.419(3) .
O100 C100 1.422(3) .
C100 C101 1.499(4) 2_665
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 C100 1.499(4) 2_665
C101 H10C 0.9900 .
C101 H10D 0.9900 .
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
N1 H1N O2 0.84(2) 1.96(2) 2.699(2) 146(2) .
N2 H2N O4 0.85(2) 2.21(2) 3.014(2) 157(2) .
N2 H2N N5 0.85(2) 2.28(2) 2.663(2) 107.6(18) .
N3 H3N O4 0.80(2) 2.03(2) 2.720(2) 143(2) .
N3 H3N N5 0.80(2) 2.19(2) 2.642(2) 116(2) .
N4 H4N O1 0.89(2) 1.98(2) 2.875(2) 177(2) 2_655
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_4
C6 C1 C2 C3 0.0(3) .
C1 C2 C3 C4 -1.1(4) .
C2 C3 C4 C5 1.6(4) .
C3 C4 C5 C6 -1.0(4) .
C4 C5 C6 C1 -0.1(4) .
C4 C5 C6 C7 179.1(2) .
C2 C1 C6 C5 0.6(3) .
C2 C1 C6 C7 -178.6(2) .
C8 N1 C7 O1 4.6(3) .
C8 N1 C7 C6 -174.95(17) .
C5 C6 C7 O1 -23.3(3) .
C1 C6 C7 O1 155.9(2) .
C5 C6 C7 N1 156.2(2) .
C1 C6 C7 N1 -24.6(3) .
C7 N1 C8 C9 -62.9(3) .
C7 N1 C8 C13 117.7(2) .
C13 C8 C9 C10 -2.9(3) .
N1 C8 C9 C10 177.59(18) .
C8 C9 C10 C11 0.3(3) .
C9 C10 C11 C12 1.7(3) .
C10 C11 C12 C13 -1.0(3) .
C11 C12 C13 C8 -1.7(3) .
C11 C12 C13 N2 -177.61(19) .
C9 C8 C13 C12 3.6(3) .
N1 C8 C13 C12 -176.92(17) .
C9 C8 C13 N2 179.36(18) .
N1 C8 C13 N2 -1.2(3) .
C14 N2 C13 C12 -135.5(2) .
C14 N2 C13 C8 48.7(3) .
C13 N2 C14 O2 -3.8(3) .
C13 N2 C14 C15 177.97(17) .
C19 N5 C15 C16 0.8(3) .
C19 N5 C15 C14 179.88(16) .
O2 C14 C15 N5 -179.38(17) .
N2 C14 C15 N5 -1.1(2) .
O2 C14 C15 C16 -0.2(3) .
N2 C14 C15 C16 178.05(17) .
N5 C15 C16 C17 -1.0(3) .
C14 C15 C16 C17 179.97(18) .
C15 C16 C17 C18 0.3(3) .
C16 C17 C18 C19 0.5(3) .
C15 N5 C19 C18 0.1(3) .
C15 N5 C19 C20 -178.46(16) .
C17 C18 C19 N5 -0.7(3) .
C17 C18 C19 C20 177.77(18) .
C21 N3 C20 O3 -5.3(3) .
C21 N3 C20 C19 173.94(17) .
N5 C19 C20 O3 -176.65(17) .
C18 C19 C20 O3 4.8(3) .
N5 C19 C20 N3 4.0(2) .
C18 C19 C20 N3 -174.56(17) .
C20 N3 C21 C22 37.7(3) .
C20 N3 C21 C26 -142.1(2) .
N3 C21 C22 C23 -176.76(19) .
C26 C21 C22 C23 3.0(3) .
C21 C22 C23 C24 0.5(3) .
C22 C23 C24 C25 -2.7(3) .
C23 C24 C25 C26 1.3(3) .
C24 C25 C26 C21 2.3(3) .
C24 C25 C26 N4 179.33(19) .
C22 C21 C26 C25 -4.4(3) .
N3 C21 C26 C25 175.42(18) .
C22 C21 C26 N4 178.73(18) .
N3 C21 C26 N4 -1.5(3) .
C27 N4 C26 C25 132.7(2) .
C27 N4 C26 C21 -50.3(3) .
C26 N4 C27 O4 7.7(3) .
C26 N4 C27 C28 -171.72(19) .
C101 O100 C100 C101 -58.3(3) 2_665
C100 O100 C101 C100 58.9(3) 2_665
