#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:27:45 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181607 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224335.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_7224335
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         'C31 H29 N5 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C33 H33 N5 O5'
_chemical_formula_weight         579.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.487(5)
_cell_angle_beta                 103.244(5)
_cell_angle_gamma                102.241(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6881(6)
_cell_length_b                   10.6294(7)
_cell_length_c                   15.8346(9)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4480
_cell_measurement_theta_min      2.5730
_cell_volume                     1463.32(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.8320
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10347
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.2023
_diffrn_reflns_theta_min         2.0782
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+0.6205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             6610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02458g2.cif
_cod_data_source_block           6-Diox-S2
_cod_depositor_comments
'Adding full bibliography for 7224320--7224336.cif.'
_cod_original_cell_volume        1463.30(16)
_cod_database_code               7224335
_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_min   0.991
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.21070(15) 0.37671(13) 0.18464(10) 0.0265(3) Uani 1 1 d . .
O2 O 0.07723(17) -0.09914(15) 0.18762(11) 0.0400(4) Uani 1 1 d . .
O3 O 0.75639(15) 0.39459(14) 0.29074(10) 0.0310(4) Uani 1 1 d . .
O4 O 0.74283(18) 0.86779(15) 0.44285(10) 0.0394(4) Uani 1 1 d . .
N1 N -0.01662(19) 0.34095(17) 0.20588(12) 0.0252(4) Uani 1 1 d . .
H1N H -0.077(2) 0.380(2) 0.2345(15) 0.038 Uiso 1 1 d . U
N2 N 0.10143(19) 0.11206(17) 0.17270(12) 0.0248(4) Uani 1 1 d . .
H2N H 0.168(2) 0.188(2) 0.1818(15) 0.037 Uiso 1 1 d . U
N3 N 0.53000(19) 0.42193(17) 0.23392(12) 0.0247(4) Uani 1 1 d . .
H3N H 0.438(3) 0.380(2) 0.2158(15) 0.037 Uiso 1 1 d . U
N4 N 0.75508(19) 0.66147(17) 0.36300(12) 0.0254(4) Uani 1 1 d . .
H4N H 0.778(2) 0.587(2) 0.3657(15) 0.038 Uiso 1 1 d . U
N5 N 0.39322(18) 0.17815(16) 0.23618(11) 0.0228(4) Uani 1 1 d . .
C1 C 0.3137(2) 0.6141(2) 0.34841(15) 0.0320(5) Uani 1 1 d . .
H1 H 0.3831 0.5640 0.3417 0.038 Uiso 1 1 calc R U
C2 C 0.3592(3) 0.7425(2) 0.41319(16) 0.0386(6) Uani 1 1 d . .
H2 H 0.4592 0.7797 0.4515 0.046 Uiso 1 1 calc R U
C3 C 0.2595(3) 0.8173(2) 0.42251(16) 0.0371(6) Uani 1 1 d . .
H3 H 0.2904 0.9054 0.4676 0.044 Uiso 1 1 calc R U
C4 C 0.1152(3) 0.7630(2) 0.36604(17) 0.0370(6) Uani 1 1 d . .
H4 H 0.0471 0.8149 0.3714 0.044 Uiso 1 1 calc R U
C5 C 0.0687(2) 0.6338(2) 0.30170(15) 0.0310(5) Uani 1 1 d . .
H5 H -0.0312 0.5972 0.2633 0.037 Uiso 1 1 calc R U
C6 C 0.1675(2) 0.5572(2) 0.29280(14) 0.0237(4) Uani 1 1 d . .
C7 C 0.1228(2) 0.4182(2) 0.22289(13) 0.0231(4) Uani 1 1 d . .
C8 C -0.0954(2) 0.2134(2) 0.13444(14) 0.0259(5) Uani 1 1 d . .
C9 C -0.2341(2) 0.2037(2) 0.07971(15) 0.0342(5) Uani 1 1 d . .
H9 H -0.2696 0.2815 0.0886 0.041 Uiso 1 1 calc R U
C10 C -0.3209(2) 0.0821(2) 0.01249(15) 0.0387(6) Uani 1 1 d . .
H10 H -0.4152 0.0765 -0.0252 0.046 Uiso 1 1 calc R U
C11 C -0.2700(3) -0.0316(2) 0.00022(15) 0.0376(6) Uani 1 1 d . .
H11 H -0.3304 -0.1159 -0.0452 0.045 Uiso 1 1 calc R U
C12 C -0.1321(2) -0.0231(2) 0.05351(14) 0.0313(5) Uani 1 1 d . .
H12 H -0.0975 -0.1015 0.0443 0.038 Uiso 1 1 calc R U
C13 C -0.0431(2) 0.0994(2) 0.12087(14) 0.0249(5) Uani 1 1 d . .
C14 C 0.1530(2) 0.0134(2) 0.19579(14) 0.0268(5) Uani 1 1 d . .
C15 C 0.3196(2) 0.0574(2) 0.23737(13) 0.0247(5) Uani 1 1 d . .
C16 C 0.3889(3) -0.0253(2) 0.27453(15) 0.0322(5) Uani 1 1 d . .
H16 H 0.3332 -0.1115 0.2729 0.039 Uiso 1 1 calc R U
C17 C 0.5413(3) 0.0205(2) 0.31410(16) 0.0381(6) Uani 1 1 d . .
H17 H 0.5918 -0.0327 0.3418 0.046 Uiso 1 1 calc R U
C18 C 0.6190(2) 0.1447(2) 0.31274(15) 0.0336(5) Uani 1 1 d . .
H18 H 0.7237 0.1779 0.3387 0.040 Uiso 1 1 calc R U
C19 C 0.5406(2) 0.2199(2) 0.27263(13) 0.0244(4) Uani 1 1 d . .
C20 C 0.6193(2) 0.3535(2) 0.26663(14) 0.0242(5) Uani 1 1 d . .
C21 C 0.5733(2) 0.5432(2) 0.21201(14) 0.0244(4) Uani 1 1 d . .
C22 C 0.4946(2) 0.5456(2) 0.12797(15) 0.0338(5) Uani 1 1 d . .
H22 H 0.4169 0.4673 0.0870 0.041 Uiso 1 1 calc R U
C23 C 0.5280(3) 0.6608(2) 0.10304(16) 0.0415(6) Uani 1 1 d . .
H23 H 0.4719 0.6627 0.0460 0.050 Uiso 1 1 calc R U
C24 C 0.6437(3) 0.7731(2) 0.16178(16) 0.0395(6) Uani 1 1 d . .
H24 H 0.6700 0.8512 0.1439 0.047 Uiso 1 1 calc R U
C25 C 0.7213(2) 0.7725(2) 0.24649(15) 0.0317(5) Uani 1 1 d . .
H25 H 0.8009 0.8501 0.2864 0.038 Uiso 1 1 calc R U
C26 C 0.6839(2) 0.6591(2) 0.27368(14) 0.0242(4) Uani 1 1 d . .
C27 C 0.7783(2) 0.7640(2) 0.44230(14) 0.0256(5) Uani 1 1 d . .
C28 C 0.8446(2) 0.7398(2) 0.53230(14) 0.0278(5) Uani 1 1 d . .
C29 C 0.9577(3) 0.8734(2) 0.59904(16) 0.0424(6) Uani 1 1 d . .
H29A H 1.0377 0.8990 0.5731 0.064 Uiso 1 1 calc R U
H29B H 0.9988 0.8612 0.6579 0.064 Uiso 1 1 calc R U
H29C H 0.9088 0.9456 0.6088 0.064 Uiso 1 1 calc R U
C30 C 0.9192(3) 0.6258(2) 0.52118(16) 0.0405(6) Uani 1 1 d . .
H30A H 0.8451 0.5387 0.4827 0.061 Uiso 1 1 calc R U
H30B H 0.9638 0.6204 0.5818 0.061 Uiso 1 1 calc R U
H30C H 0.9964 0.6453 0.4920 0.061 Uiso 1 1 calc R U
C31 C 0.7149(3) 0.7023(2) 0.56994(16) 0.0417(6) Uani 1 1 d . .
H31A H 0.6665 0.7750 0.5771 0.063 Uiso 1 1 calc R U
H31B H 0.7520 0.6915 0.6298 0.063 Uiso 1 1 calc R U
H31C H 0.6432 0.6165 0.5270 0.063 Uiso 1 1 calc R U
O100 O 0.8697(2) 0.46073(16) 0.02474(12) 0.0515(5) Uani 1 1 d . .
C100 C 0.9439(3) 0.6006(2) 0.04276(17) 0.0475(7) Uani 1 1 d . .
H10A H 0.9300 0.6577 0.0990 0.057 Uiso 1 1 calc R U
H10B H 0.9002 0.6296 -0.0091 0.057 Uiso 1 1 calc R U
C101 C 0.8936(3) 0.3782(2) -0.05533(17) 0.0493(7) Uani 1 1 d . .
H10C H 0.8488 0.4022 -0.1094 0.059 Uiso 1 1 calc R U
H10D H 0.8446 0.2808 -0.0671 0.059 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'
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 127.93(18) . .
C7 N1 H1N 117.9(14) . .
C8 N1 H1N 112.9(14) . .
C14 N2 C13 127.56(18) . .
C14 N2 H2N 116.4(15) . .
C13 N2 H2N 115.0(15) . .
C20 N3 C21 126.95(18) . .
C20 N3 H3N 114.9(15) . .
C21 N3 H3N 117.2(15) . .
C27 N4 C26 125.10(17) . .
C27 N4 H4N 119.4(15) . .
C26 N4 H4N 115.3(15) . .
C19 N5 C15 117.96(17) . .
C2 C1 C6 120.8(2) . .
C2 C1 H1 119.6 . .
C6 C1 H1 119.6 . .
C1 C2 C3 120.1(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 119.6(2) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.5(2) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 120.3(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 118.70(19) . .
C1 C6 C7 119.16(18) . .
C5 C6 C7 122.09(18) . .
O1 C7 N1 122.65(19) . .
O1 C7 C6 121.43(18) . .
N1 C7 C6 115.90(18) . .
C9 C8 C13 119.6(2) . .
C9 C8 N1 116.87(19) . .
C13 C8 N1 123.43(18) . .
C10 C9 C8 120.6(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 119.7(2) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 120.3(2) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.5(2) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C8 119.3(2) . .
C12 C13 N2 121.29(19) . .
C8 C13 N2 119.35(18) . .
O2 C14 N2 125.6(2) . .
O2 C14 C15 121.50(19) . .
N2 C14 C15 112.84(17) . .
N5 C15 C16 123.1(2) . .
N5 C15 C14 116.65(18) . .
C16 C15 C14 120.27(19) . .
C15 C16 C17 118.4(2) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C18 C17 C16 119.1(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 118.5(2) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
N5 C19 C18 122.89(19) . .
N5 C19 C20 116.15(18) . .
C18 C19 C20 120.95(19) . .
O3 C20 N3 124.11(19) . .
O3 C20 C19 120.91(19) . .
N3 C20 C19 114.97(17) . .
C22 C21 C26 119.99(19) . .
C22 C21 N3 117.43(18) . .
C26 C21 N3 122.46(18) . .
C23 C22 C21 120.6(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.5(2) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C25 120.3(2) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C26 120.5(2) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 118.94(19) . .
C25 C26 N4 120.83(18) . .
C21 C26 N4 120.23(18) . .
O4 C27 N4 122.31(19) . .
O4 C27 C28 121.14(18) . .
N4 C27 C28 116.47(17) . .
C30 C28 C29 109.31(19) . .
C30 C28 C31 109.13(19) . .
C29 C28 C31 109.95(18) . .
C30 C28 C27 114.36(17) . .
C29 C28 C27 108.08(17) . .
C31 C28 C27 105.92(17) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C100 O100 C101 109.24(17) . .
O100 C100 C101 110.8(2) . 2_765
O100 C100 H10A 109.5 . .
C101 C100 H10A 109.5 2_765 .
O100 C100 H10B 109.5 . .
C101 C100 H10B 109.5 2_765 .
H10A C100 H10B 108.1 . .
O100 C101 C100 110.9(2) . 2_765
O100 C101 H10C 109.5 . .
C100 C101 H10C 109.5 2_765 .
O100 C101 H10D 109.5 . .
C100 C101 H10D 109.5 2_765 .
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 1.241(2) .
O2 C14 1.220(2) .
O3 C20 1.238(2) .
O4 C27 1.222(2) .
N1 C7 1.348(2) .
N1 C8 1.431(3) .
N1 H1N 0.92(2) .
N2 C14 1.352(3) .
N2 C13 1.409(2) .
N2 H2N 0.87(2) .
N3 C20 1.345(3) .
N3 C21 1.426(3) .
N3 H3N 0.85(2) .
N4 C27 1.360(2) .
N4 C26 1.415(3) .
N4 H4N 0.87(2) .
N5 C19 1.336(2) .
N5 C15 1.337(2) .
C1 C2 1.378(3) .
C1 C6 1.389(3) .
C1 H1 0.9500 .
C2 C3 1.383(3) .
C2 H2 0.9500 .
C3 C4 1.377(3) .
C3 H3 0.9500 .
C4 C5 1.381(3) .
C4 H4 0.9500 .
C5 C6 1.389(3) .
C5 H5 0.9500 .
C6 C7 1.493(3) .
C8 C9 1.388(3) .
C8 C13 1.393(3) .
C9 C10 1.380(3) .
C9 H9 0.9500 .
C10 C11 1.383(3) .
C10 H10 0.9500 .
C11 C12 1.377(3) .
C11 H11 0.9500 .
C12 C13 1.393(3) .
C12 H12 0.9500 .
C14 C15 1.512(3) .
C15 C16 1.385(3) .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.388(3) .
C18 H18 0.9500 .
C19 C20 1.501(3) .
C21 C22 1.384(3) .
C21 C26 1.392(3) .
C22 C23 1.381(3) .
C22 H22 0.9500 .
C23 C24 1.382(3) .
C23 H23 0.9500 .
C24 C25 1.382(3) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 H25 0.9500 .
C27 C28 1.535(3) .
C28 C30 1.528(3) .
C28 C29 1.531(3) .
C28 C31 1.533(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O100 C100 1.427(3) .
O100 C101 1.435(3) .
C100 C101 1.500(4) 2_765
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 C100 1.500(4) 2_765
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 O3 0.92(2) 2.03(2) 2.906(2) 159.5(19) 1_455
N2 H2N O1 0.87(2) 1.95(2) 2.726(2) 148(2) .
N2 H2N N5 0.87(2) 2.19(2) 2.641(2) 111.6(18) .
N3 H3N O1 0.85(2) 2.13(2) 2.911(2) 152(2) .
N3 H3N N5 0.85(2) 2.22(2) 2.662(2) 112.3(18) .
N4 H4N O3 0.87(2) 2.02(2) 2.765(2) 144(2) .
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 -1.0(4) .
C1 C2 C3 C4 -0.6(4) .
C2 C3 C4 C5 1.3(3) .
C3 C4 C5 C6 -0.4(3) .
C2 C1 C6 C5 2.0(3) .
C2 C1 C6 C7 179.5(2) .
C4 C5 C6 C1 -1.3(3) .
C4 C5 C6 C7 -178.74(19) .
C8 N1 C7 O1 -10.9(3) .
C8 N1 C7 C6 170.52(18) .
C1 C6 C7 O1 -31.6(3) .
C5 C6 C7 O1 145.8(2) .
C1 C6 C7 N1 146.98(19) .
C5 C6 C7 N1 -35.6(3) .
C7 N1 C8 C9 -127.5(2) .
C7 N1 C8 C13 55.7(3) .
C13 C8 C9 C10 0.5(3) .
N1 C8 C9 C10 -176.48(19) .
C8 C9 C10 C11 0.7(3) .
C9 C10 C11 C12 -1.3(3) .
C10 C11 C12 C13 0.6(3) .
C11 C12 C13 C8 0.6(3) .
C11 C12 C13 N2 -176.54(19) .
C9 C8 C13 C12 -1.1(3) .
N1 C8 C13 C12 175.62(18) .
C9 C8 C13 N2 176.07(18) .
N1 C8 C13 N2 -7.2(3) .
C14 N2 C13 C12 -29.5(3) .
C14 N2 C13 C8 153.4(2) .
C13 N2 C14 O2 -12.0(3) .
C13 N2 C14 C15 169.93(18) .
C19 N5 C15 C16 0.1(3) .
C19 N5 C15 C14 179.88(17) .
O2 C14 C15 N5 174.63(19) .
N2 C14 C15 N5 -7.3(3) .
O2 C14 C15 C16 -5.6(3) .
N2 C14 C15 C16 172.55(18) .
N5 C15 C16 C17 1.5(3) .
C14 C15 C16 C17 -178.32(19) .
C15 C16 C17 C18 -1.9(3) .
C16 C17 C18 C19 0.8(3) .
C15 N5 C19 C18 -1.2(3) .
C15 N5 C19 C20 177.77(17) .
C17 C18 C19 N5 0.8(3) .
C17 C18 C19 C20 -178.19(19) .
C21 N3 C20 O3 7.1(3) .
C21 N3 C20 C19 -173.00(18) .
N5 C19 C20 O3 -173.32(18) .
C18 C19 C20 O3 5.7(3) .
N5 C19 C20 N3 6.8(3) .
C18 C19 C20 N3 -174.19(19) .
C20 N3 C21 C22 131.9(2) .
C20 N3 C21 C26 -51.9(3) .
C26 C21 C22 C23 2.2(3) .
N3 C21 C22 C23 178.5(2) .
C21 C22 C23 C24 1.7(4) .
C22 C23 C24 C25 -2.7(4) .
C23 C24 C25 C26 -0.1(4) .
C24 C25 C26 C21 4.0(3) .
C24 C25 C26 N4 -175.0(2) .
C22 C21 C26 C25 -5.0(3) .
N3 C21 C26 C25 178.94(18) .
C22 C21 C26 N4 174.02(19) .
N3 C21 C26 N4 -2.0(3) .
C27 N4 C26 C25 46.8(3) .
C27 N4 C26 C21 -132.2(2) .
C26 N4 C27 O4 -2.5(3) .
C26 N4 C27 C28 174.42(18) .
O4 C27 C28 C30 -164.9(2) .
N4 C27 C28 C30 18.1(3) .
O4 C27 C28 C29 -42.9(3) .
N4 C27 C28 C29 140.09(19) .
O4 C27 C28 C31 74.8(2) .
N4 C27 C28 C31 -102.1(2) .
C101 O100 C100 C101 -57.6(3) 2_765
C100 O100 C101 C100 57.6(3) 2_765
