#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/95/2239511.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_2239511
loop_
_publ_author_name
'Shibahara, Masahiko'
'Watanabe, Motonori'
'Goto, Kenta'
'Shinmyozu, Teruo'
_publ_section_title
;
 Four-layered [3.3]metacyclophane with ethenetetracarbonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o625
_journal_page_last               o626
_journal_paper_doi               10.1107/S1600536814009362
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C42 H48, 2C6 N4'
_chemical_formula_moiety         'C54 H48 N8'
_chemical_formula_sum            'C54 H48 N8'
_chemical_formula_weight         809.03
_chemical_name_systematic
'Heptacyclo[21.13.1.1^5,19^.1^6,18^.1^10,14^.1^24,36^.1^28,32^]dotetraconta-1(37),5(40),6(41),10(42),11,13,18,23,28,30,32(39),36(38)-dodecaene--ethenetetracarbonitrile (1/2)'
_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
_cell_angle_alpha                96.365(14)
_cell_angle_beta                 99.134(13)
_cell_angle_gamma                107.683(13)
_cell_formula_units_Z            1
_cell_length_a                   9.563(3)
_cell_length_b                   10.101(4)
_cell_length_c                   11.679(4)
_cell_measurement_reflns_used    13845
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1045.9(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17470
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1296P)²+0.1947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                4141
_reflns_number_total             4775
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            gw2145sup1.cf
_cod_data_source_block           I
_cod_database_code               2239511
_cod_database_fobs_code          2239511
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
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_occupancy
_atom_site_symmetry_multiplicity
N N1 0.30526(16) 0.71021(14) 0.53324(14) 0.0447(4) Uani d 1.0 2
N N2 -0.13890(17) 0.62272(16) 0.31010(12) 0.0437(4) Uani d 1.0 2
N N3 0.70465(15) 0.29951(14) 0.04664(13) 0.0426(4) Uani d 1.0 2
N N4 0.63339(18) -0.04481(19) 0.23634(12) 0.0507(4) Uani d 1.0 2
C C1 0.27496(16) 0.35932(14) 0.38821(12) 0.0292(3) Uani d 1.0 2
C C2 0.17966(15) 0.23727(14) 0.41376(11) 0.0271(3) Uani d 1.0 2
C C3 0.02899(16) 0.18988(15) 0.35613(12) 0.0308(3) Uani d 1.0 2
C C4 -0.02123(17) 0.26252(16) 0.27325(13) 0.0344(4) Uani d 1.0 2
C C5 0.07747(18) 0.38055(16) 0.24516(12) 0.0344(4) Uani d 1.0 2
C C6 0.22797(17) 0.42945(14) 0.30050(13) 0.0314(4) Uani d 1.0 2
C C7 0.3425(3) 0.54751(16) 0.26353(17) 0.0421(4) Uani d 1.0 2
C C8 0.46096(18) 0.50271(16) 0.21084(14) 0.0379(4) Uani d 1.0 2
C C9 0.40369(16) 0.39146(14) 0.10058(13) 0.0306(3) Uani d 1.0 2
C C10 0.33220(14) 0.23804(13) 0.11189(12) 0.0247(3) Uani d 1.0 2
C C11 0.22263(14) 0.14374(13) 0.01981(11) 0.0232(3) Uani d 1.0 2
C C12 0.16183(14) 0.00361(13) 0.03416(11) 0.0237(3) Uani d 1.0 2
C C13 0.19319(14) -0.04508(13) 0.13956(11) 0.0232(3) Uani d 1.0 2
C C14 0.30253(14) 0.04905(13) 0.23209(11) 0.0235(3) Uani d 1.0 2
C C15 0.37473(14) 0.18541(13) 0.21330(12) 0.0251(3) Uani d 1.0 2
C C16 0.34394(15) 0.00796(14) 0.35098(12) 0.0271(3) Uani d 1.0 2
C C17 0.23470(17) 0.00835(14) 0.43550(12) 0.0309(3) Uani d 1.0 2
C C18 0.23976(18) 0.15347(15) 0.49632(12) 0.0332(4) Uani d 1.0 2
C C19 0.15916(14) 0.18891(14) -0.09117(11) 0.0248(3) Uani d 1.0 2
C C20 0.11033(14) -0.19487(13) 0.15283(12) 0.0253(3) Uani d 1.0 2
C C21 -0.04379(14) -0.26541(13) 0.07162(11) 0.0240(3) Uani d 1.0 2
C C22 0.0677(9) 0.5125(7) 0.5331(7) 0.0274(14) Uani d 0.2000 2
C C23 0.0276(2) 0.55598(17) 0.47359(15) 0.0251(4) Uani d 0.8000 2
C C24 0.18542(17) 0.63929(15) 0.51109(13) 0.0343(4) Uani d 1.0 2
C C25 -0.07150(17) 0.58885(15) 0.38230(12) 0.0332(4) Uani d 1.0 2
C C26 0.5541(3) 0.0410(3) 0.0464(3) 0.0283(5) Uani d 0.5600 2
C C27 0.4895(4) -0.0541(4) 0.0308(3) 0.0263(6) Uani d 0.4400 2
C C28 0.62892(17) 0.18694(17) 0.03210(17) 0.0426(4) Uani d 1.0 2
C C29 0.58456(17) -0.02573(17) 0.14916(13) 0.0354(4) Uani d 1.0 2
H H1 0.383(2) 0.3942(18) 0.4314(15) 0.033(5) Uiso d 1.0 2
H H2 -0.045(3) 0.101(3) 0.3716(17) 0.049(6) Uiso d 1.0 2
H H3 -0.131(3) 0.228(2) 0.2321(16) 0.041(5) Uiso d 1.0 2
H H4 0.041(3) 0.428(3) 0.1855(19) 0.050(6) Uiso d 1.0 2
H H5 0.297(3) 0.587(3) 0.205(3) 0.081(8) Uiso d 1.0 2
H H6 0.390(3) 0.626(3) 0.327(2) 0.058(6) Uiso d 1.0 2
H H7 0.534(3) 0.588(3) 0.1889(17) 0.051(6) Uiso d 1.0 2
H H8 0.530(3) 0.469(2) 0.2774(17) 0.042(5) Uiso d 1.0 2
H H9 0.322(3) 0.419(3) 0.0470(18) 0.051(6) Uiso d 1.0 2
H H10 0.488(2) 0.3976(19) 0.0554(16) 0.043(5) Uiso d 1.0 2
H H11 0.0882(17) -0.0620(16) -0.0336(14) 0.021(4) Uiso d 1.0 2
H H12 0.4578(18) 0.2534(17) 0.2809(14) 0.027(4) Uiso d 1.0 2
H H13 0.452(2) 0.0727(18) 0.3944(15) 0.033(5) Uiso d 1.0 2
H H14 0.3556(17) -0.0871(17) 0.3366(13) 0.024(4) Uiso d 1.0 2
H H15 0.260(2) -0.0488(19) 0.4963(16) 0.038(5) Uiso d 1.0 2
H H16 0.125(2) -0.0487(19) 0.3960(16) 0.037(5) Uiso d 1.0 2
H H17 0.179(3) 0.138(2) 0.5597(18) 0.048(5) Uiso d 1.0 2
H H18 0.352(3) 0.212(3) 0.5384(18) 0.050(6) Uiso d 1.0 2
H H19 0.1086(18) 0.0987(18) -0.1549(14) 0.029(4) Uiso d 1.0 2
H H20 0.242(2) 0.2516(18) -0.1231(15) 0.034(5) Uiso d 1.0 2
H H21 0.0979(19) -0.1933(17) 0.2372(14) 0.029(4) Uiso d 1.0 2
H H22 0.1777(19) -0.2508(18) 0.1392(15) 0.035(5) Uiso d 1.0 2
H H23 -0.0359(18) -0.2743(17) -0.0123(15) 0.029(4) Uiso d 1.0 2
H H24 -0.0813(19) -0.3631(18) 0.0886(14) 0.028(4) Uiso d 1.0 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, 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
C2 C1 C6 . . 122.08(13) yes
C1 C2 C3 . . 118.44(14) yes
C1 C2 C18 . . 120.43(13) yes
C3 C2 C18 . . 121.03(13) yes
C2 C3 C4 . . 120.06(13) yes
C3 C4 C5 . . 120.49(14) yes
C4 C5 C6 . . 120.66(15) yes
C1 C6 C5 . . 118.04(13) yes
C1 C6 C7 . . 119.43(14) yes
C5 C6 C7 . . 122.39(15) yes
C6 C7 C8 . . 114.34(15) yes
C7 C8 C9 . . 116.32(13) yes
C8 C9 C10 . . 119.05(14) yes
C9 C10 C11 . . 120.79(13) yes
C9 C10 C15 . . 121.46(11) yes
C11 C10 C15 . . 117.74(12) yes
C10 C11 C12 . . 118.50(13) yes
C10 C11 C19 . . 123.07(12) yes
C12 C11 C19 . . 118.29(10) yes
C11 C12 C13 . . 123.50(11) yes
C12 C13 C14 . . 117.90(12) yes
C12 C13 C20 . . 120.57(10) yes
C14 C13 C20 . . 121.52(12) yes
C13 C14 C15 . . 118.34(13) yes
C13 C14 C16 . . 122.34(12) yes
C15 C14 C16 . . 119.33(10) yes
C10 C15 C14 . . 123.34(11) yes
C14 C16 C17 . . 116.14(13) yes
C16 C17 C18 . . 116.71(12) yes
C2 C18 C17 . . 113.70(12) yes
C11 C19 C21 . 2_555 112.79(12) yes
C13 C20 C21 . . 116.02(12) yes
C19 C21 C20 2_555 . 113.53(11) yes
C22 C22 C24 2_566 . 113.7(7) yes
C22 C22 C25 2_566 2_566 113.6(6) yes
C24 C22 C25 . 2_566 132.7(6) yes
C23 C23 C24 2_566 . 118.44(17) yes
C23 C23 C25 2_566 . 119.30(15) yes
C24 C23 C25 . . 122.26(15) yes
N1 C24 C22 . . 148.2(4) yes
N1 C24 C23 . . 174.27(19) yes
C22 C24 C23 . . 37.5(4) yes
N2 C25 C22 . 2_566 148.1(3) yes
N2 C25 C23 . . 174.49(16) yes
C22 C25 C23 2_566 . 37.4(3) yes
C26 C26 C27 2_655 2_655 44.2(3) yes
C26 C26 C28 2_655 . 116.0(3) yes
C26 C26 C29 2_655 . 116.9(3) yes
C27 C26 C28 2_655 . 71.8(3) yes
C27 C26 C29 2_655 . 161.1(3) yes
C28 C26 C29 . . 127.10(18) yes
C26 C27 C27 2_655 2_655 44.5(3) yes
C26 C27 C28 2_655 2_655 69.9(3) yes
C26 C27 C29 2_655 . 161.3(4) yes
C27 C27 C28 2_655 2_655 114.4(3) yes
C27 C27 C29 2_655 . 116.8(3) yes
C28 C27 C29 2_655 . 128.8(3) yes
N3 C28 C26 . . 163.7(2) yes
N3 C28 C27 . 2_655 157.9(3) yes
C26 C28 C27 . 2_655 38.33(18) yes
N4 C29 C26 . . 162.91(18) yes
N4 C29 C27 . . 159.5(2) yes
C26 C29 C27 . . 37.62(17) yes
C2 C1 H1 . . 118.1(11) no
C6 C1 H1 . . 119.8(11) no
C2 C3 H2 . . 121.3(13) no
C4 C3 H2 . . 118.6(12) no
C3 C4 H3 . . 119.8(12) no
C5 C4 H3 . . 119.7(12) no
C4 C5 H4 . . 119.3(12) no
C6 C5 H4 . . 120.1(12) no
C6 C7 H5 . . 111.3(15) no
C6 C7 H6 . . 111.8(15) no
C8 C7 H5 . . 105.0(19) no
C8 C7 H6 . . 109.9(16) no
H5 C7 H6 . . 104(3) no
C7 C8 H7 . . 109.4(14) no
C7 C8 H8 . . 110.1(12) no
C9 C8 H7 . . 106.1(11) no
C9 C8 H8 . . 110.0(10) no
H7 C8 H8 . . 104.2(16) no
C8 C9 H9 . . 106.3(12) no
C8 C9 H10 . . 109.4(9) no
C10 C9 H9 . . 106.8(11) no
C10 C9 H10 . . 108.3(11) no
H9 C9 H10 . . 106.2(17) no
C11 C12 H11 . . 117.0(10) no
C13 C12 H11 . . 119.5(10) no
C10 C15 H12 . . 118.4(10) no
C14 C15 H12 . . 118.0(10) no
C14 C16 H13 . . 110.5(10) no
C14 C16 H14 . . 107.8(9) no
C17 C16 H13 . . 108.5(11) no
C17 C16 H14 . . 110.1(10) no
H13 C16 H14 . . 103.0(14) no
C16 C17 H15 . . 105.0(12) no
C16 C17 H16 . . 112.2(11) no
C18 C17 H15 . . 110.0(11) no
C18 C17 H16 . . 108.7(12) no
H15 C17 H16 . . 103.3(15) no
C2 C18 H17 . . 109.3(14) no
C2 C18 H18 . . 109.4(13) no
C17 C18 H17 . . 107.9(12) no
C17 C18 H18 . . 109.1(13) no
H17 C18 H18 . . 107.2(16) no
C11 C19 H19 . . 107.6(10) no
C11 C19 H20 . . 110.4(11) no
C21 C19 H19 2_555 . 110.1(11) no
C21 C19 H20 2_555 . 109.6(12) no
H19 C19 H20 . . 106.1(14) no
C13 C20 H21 . . 107.6(9) no
C13 C20 H22 . . 106.4(10) no
C21 C20 H21 . . 108.8(9) no
C21 C20 H22 . . 110.0(9) no
H21 C20 H22 . . 107.8(15) no
C19 C21 H23 2_555 . 109.4(12) no
C19 C21 H24 2_555 . 109.3(12) no
C20 C21 H23 . . 111.4(9) no
C20 C21 H24 . . 106.3(9) no
H23 C21 H24 . . 106.6(13) no
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
N1 C24 . 1.1223(19) yes
N2 C25 . 1.126(3) yes
N3 C28 . 1.124(2) yes
N4 C29 . 1.113(3) yes
C1 C2 . 1.3873(19) yes
C1 C6 . 1.400(3) yes
C2 C3 . 1.4000(19) yes
C2 C18 . 1.509(3) yes
C3 C4 . 1.389(3) yes
C4 C5 . 1.386(3) yes
C5 C6 . 1.391(3) yes
C6 C7 . 1.510(3) yes
C7 C8 . 1.529(3) yes
C8 C9 . 1.517(2) yes
C9 C10 . 1.5221(19) yes
C10 C11 . 1.4037(16) yes
C10 C15 . 1.403(2) yes
C11 C12 . 1.3975(19) yes
C11 C19 . 1.519(2) yes
C12 C13 . 1.398(2) yes
C13 C14 . 1.4052(16) yes
C13 C20 . 1.5178(18) yes
C14 C15 . 1.3997(18) yes
C14 C16 . 1.520(2) yes
C16 C17 . 1.547(3) yes
C17 C18 . 1.540(3) yes
C19 C21 2_555 1.557(3) yes
C20 C21 . 1.5323(17) yes
C22 C22 2_566 1.333(11) yes
C22 C24 . 1.504(7) yes
C22 C25 2_566 1.504(8) yes
C23 C23 2_566 1.354(3) yes
C23 C24 . 1.454(3) yes
C23 C25 . 1.447(3) yes
C26 C26 2_655 1.362(4) yes
C26 C27 2_655 0.972(5) yes
C26 C28 . 1.472(4) yes
C26 C29 . 1.472(4) yes
C27 C27 2_655 1.356(6) yes
C27 C28 2_655 1.488(4) yes
C27 C29 . 1.475(4) yes
C1 H1 . 1.007(17) no
C3 H2 . 1.01(2) no
C4 H3 . 1.015(19) no
C5 H4 . 0.97(3) no
C7 H5 . 0.95(3) no
C7 H6 . 0.96(2) no
C8 H7 . 1.02(2) no
C8 H8 . 1.09(2) no
C9 H9 . 1.05(3) no
C9 H10 . 1.02(2) no
C12 H11 . 0.992(13) no
C15 H12 . 1.037(14) no
C16 H13 . 1.047(15) no
C16 H14 . 0.999(18) no
C17 H15 . 1.01(2) no
C17 H16 . 1.029(17) no
C18 H17 . 1.01(3) no
C18 H18 . 1.060(19) no
C19 H19 . 1.042(15) no
C19 H20 . 1.006(18) no
C20 H21 . 1.010(18) no
C20 H22 . 1.00(2) no
C21 H23 . 0.991(18) no
C21 H24 . 0.996(18) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N1 C22 3.499(8) 2_566 no
N1 C23 3.470(3) 2_566 no
N1 C25 3.523(3) . no
N1 C25 3.515(3) 2_566 no
N2 C22 3.503(8) . no
N2 C23 3.478(3) 2_566 no
N2 C24 3.528(3) . no
N2 C24 3.517(3) 2_566 no
N3 C26 3.504(3) 2_655 no
N3 C27 3.506(4) . no
N3 C29 3.544(3) . no
N3 C29 3.531(2) 2_655 no
N4 C26 3.509(4) 2_655 no
N4 C27 3.514(4) 2_655 no
N4 C28 3.527(3) . no
N4 C28 3.535(3) 2_655 no
C1 C4 2.757(2) . no
C1 C8 3.134(3) . no
C1 C10 3.508(3) . no
C1 C14 3.550(3) . no
C1 C15 3.002(3) . no
C1 C17 3.563(3) . no
C2 C5 2.794(3) . no
C2 C14 3.279(3) . no
C2 C15 3.308(3) . no
C2 C16 3.251(3) . no
C3 C6 2.800(2) . no
C3 C17 3.175(3) . no
C5 C8 3.600(3) . no
C6 C9 3.140(3) . no
C6 C10 3.241(3) . no
C6 C15 3.329(3) . no
C7 C10 3.383(3) . no
C8 C15 3.062(3) . no
C9 C19 3.0140(18) . no
C9 C21 3.476(2) 2_555 no
C10 C13 2.843(2) . no
C10 C21 3.316(2) 2_555 no
C11 C12 3.444(2) 2_555 no
C11 C14 2.831(2) . no
C12 C12 3.048(2) 2_555 no
C12 C15 2.7237(17) . no
C12 C19 3.310(2) 2_555 no
C12 C21 2.9550(19) . no
C12 C21 3.448(3) 2_555 no
C13 C17 3.379(3) . no
C13 C19 3.1660(19) 2_555 no
C14 C18 3.354(3) . no
C15 C17 3.522(3) . no
C16 C20 3.0117(18) . no
C17 C20 3.506(2) . no
N1 C6 3.515(3) . no
N1 C7 3.509(3) . no
N1 C17 3.547(3) 1_565 no
N2 C2 3.504(3) 2_566 no
N2 C8 3.594(3) 1_455 no
N2 C18 3.469(3) 2_566 no
N2 C19 3.368(3) 2_565 no
N2 C20 3.453(3) 1_565 no
N2 C21 3.277(3) 1_565 no
N3 C4 3.553(3) 1_655 no
N3 C9 3.408(3) . no
N3 C20 3.402(3) 2_655 no
N4 C14 3.563(3) . no
N4 C16 3.414(3) . no
N4 C18 3.576(3) 2_656 no
N4 C19 3.347(3) 2_655 no
C1 C22 3.396(9) . no
C1 C24 3.428(3) . no
C2 N2 3.504(3) 2_566 no
C2 C22 3.499(9) . no
C2 C23 3.571(3) 2_566 no
C2 C25 3.284(3) 2_566 no
C3 C22 3.544(8) . no
C3 C22 3.573(9) 2_566 no
C3 C23 3.300(3) 2_566 no
C3 C24 3.486(3) 2_566 no
C3 C25 3.469(3) 2_566 no
C4 N3 3.553(3) 1_455 no
C4 C22 3.534(7) . no
C4 C22 3.204(8) 2_566 no
C4 C23 3.428(3) . no
C4 C23 3.321(3) 2_566 no
C4 C24 3.382(3) 2_566 no
C4 C25 3.598(3) . no
C5 C22 3.504(8) . no
C5 C22 3.351(9) 2_566 no
C5 C23 3.218(3) . no
C5 C25 3.289(3) . no
C6 N1 3.515(3) . no
C6 C22 3.468(9) . no
C6 C23 3.397(3) . no
C6 C24 3.224(3) . no
C7 N1 3.509(3) . no
C8 N2 3.594(3) 1_655 no
C9 N3 3.408(3) . no
C9 C28 3.526(3) . no
C10 C26 3.434(4) . no
C10 C27 3.358(5) 2_655 no
C10 C28 3.288(3) . no
C11 C26 3.356(4) 2_655 no
C11 C27 3.265(5) 2_655 no
C11 C29 3.269(3) 2_655 no
C12 C26 3.151(4) 2_655 no
C12 C27 3.362(5) . no
C12 C27 3.436(4) 2_655 no
C12 C28 3.288(3) 2_655 no
C12 C29 3.456(3) 2_655 no
C13 C26 3.491(4) 2_655 no
C13 C27 3.305(4) . no
C13 C28 3.300(3) 2_655 no
C14 N4 3.563(3) . no
C14 C26 3.497(4) . no
C14 C27 3.426(5) . no
C14 C29 3.269(3) . no
C15 C26 3.289(4) . no
C15 C27 3.580(5) . no
C15 C27 3.599(4) 2_655 no
C15 C28 3.465(3) . no
C15 C29 3.444(3) . no
C16 N4 3.414(3) . no
C17 N1 3.547(3) 1_545 no
C18 N2 3.469(3) 2_566 no
C18 N4 3.576(3) 2_656 no
C19 N2 3.368(3) 2_565 no
C19 N4 3.347(3) 2_655 no
C19 C29 3.452(3) 2_655 no
C20 N2 3.453(3) 1_545 no
C20 N3 3.402(3) 2_655 no
C20 C28 3.538(3) 2_655 no
C21 N2 3.277(3) 1_545 no
C22 C1 3.396(9) . no
C22 C2 3.499(9) . no
C22 C3 3.544(8) . no
C22 C3 3.573(9) 2_566 no
C22 C4 3.534(7) . no
C22 C4 3.204(8) 2_566 no
C22 C5 3.504(8) . no
C22 C5 3.351(9) 2_566 no
C22 C6 3.468(9) . no
C23 C2 3.571(3) 2_566 no
C23 C3 3.300(3) 2_566 no
C23 C4 3.428(3) . no
C23 C4 3.321(3) 2_566 no
C23 C5 3.218(3) . no
C23 C6 3.397(3) . no
C24 C1 3.428(3) . no
C24 C3 3.486(3) 2_566 no
C24 C4 3.382(3) 2_566 no
C24 C6 3.224(3) . no
C25 C2 3.284(3) 2_566 no
C25 C3 3.469(3) 2_566 no
C25 C4 3.598(3) . no
C25 C5 3.289(3) . no
C26 C10 3.434(4) . no
C26 C11 3.356(4) 2_655 no
C26 C12 3.151(4) 2_655 no
C26 C13 3.491(4) 2_655 no
C26 C14 3.497(4) . no
C26 C15 3.289(4) . no
C27 C10 3.358(5) 2_655 no
C27 C11 3.265(5) 2_655 no
C27 C12 3.362(5) . no
C27 C12 3.436(4) 2_655 no
C27 C13 3.305(4) . no
C27 C14 3.426(5) . no
C27 C15 3.580(5) . no
C27 C15 3.599(4) 2_655 no
C28 C9 3.526(3) . no
C28 C10 3.288(3) . no
C28 C12 3.288(3) 2_655 no
C28 C13 3.300(3) 2_655 no
C28 C15 3.465(3) . no
C28 C20 3.538(3) 2_655 no
C29 C11 3.269(3) 2_655 no
C29 C12 3.456(3) 2_655 no
C29 C14 3.269(3) . no
C29 C15 3.444(3) . no
C29 C19 3.452(3) 2_655 no
C1 H2 3.321(19) . no
C1 H4 3.27(3) . no
C1 H5 3.30(3) . no
C1 H6 2.80(3) . no
C1 H8 2.92(2) . no
C1 H12 2.70(2) . no
C1 H17 3.19(3) . no
C1 H18 2.58(3) . no
C2 H3 3.33(2) . no
C2 H12 3.257(19) . no
C2 H13 3.51(2) . no
C2 H15 3.41(2) . no
C2 H16 2.75(2) . no
C3 H1 3.299(16) . no
C3 H4 3.28(3) . no
C3 H16 2.89(3) . no
C3 H17 2.77(2) . no
C3 H18 3.39(2) . no
C3 H19 3.304(15) 2_555 no
C4 H11 3.119(15) 2_555 no
C4 H19 3.547(17) 2_555 no
C4 H23 3.189(18) 2_555 no
C5 H1 3.308(18) . no
C5 H2 3.31(2) . no
C5 H5 2.62(3) . no
C5 H6 3.17(2) . no
C5 H9 3.52(3) . no
C5 H11 3.587(14) 2_555 no
C5 H23 2.731(17) 2_555 no
C6 H3 3.327(18) . no
C6 H7 3.41(2) . no
C6 H8 2.86(2) . no
C6 H9 3.23(3) . no
C6 H12 3.24(2) . no
C6 H23 3.504(15) 2_555 no
C7 H1 2.681(19) . no
C7 H4 2.72(2) . no
C7 H9 2.66(2) . no
C7 H10 3.42(2) . no
C7 H12 3.484(19) . no
C8 H1 3.023(19) . no
C8 H12 2.726(18) . no
C9 H5 2.74(3) . no
C9 H6 3.39(3) . no
C9 H12 2.719(18) . no
C9 H20 2.789(15) . no
C9 H23 3.299(16) 2_555 no
C9 H24 3.410(17) 2_555 no
C10 H7 3.411(19) . no
C10 H8 2.817(16) . no
C10 H11 3.289(13) . no
C10 H19 3.368(15) . no
C10 H20 2.773(18) . no
C10 H23 3.033(18) 2_555 no
C11 H9 2.62(2) . no
C11 H10 2.944(17) . no
C11 H11 2.870(16) 2_555 no
C11 H12 3.338(15) . no
C11 H23 2.52(2) 2_555 no
C11 H24 3.20(2) 2_555 no
C12 H3 3.592(19) 2_555 no
C12 H11 2.630(18) 2_555 no
C12 H19 2.543(18) . no
C12 H19 3.099(18) 2_555 no
C12 H20 3.245(19) . no
C12 H21 3.274(18) . no
C12 H22 3.00(2) . no
C12 H23 2.804(15) . no
C12 H23 3.324(19) 2_555 no
C13 H11 3.309(18) 2_555 no
C13 H12 3.339(14) . no
C13 H13 3.388(16) . no
C13 H14 2.715(16) . no
C13 H16 3.165(19) . no
C13 H19 2.809(18) 2_555 no
C13 H23 2.842(14) . no
C13 H24 3.394(15) . no
C14 H11 3.302(14) . no
C14 H15 3.390(19) . no
C14 H16 2.82(2) . no
C14 H21 2.643(15) . no
C14 H22 2.905(17) . no
C15 H1 3.098(18) . no
C15 H8 2.754(18) . no
C15 H9 3.32(3) . no
C15 H10 3.044(19) . no
C15 H13 2.620(19) . no
C15 H14 3.215(17) . no
C16 H12 2.663(17) . no
C16 H17 3.45(3) . no
C16 H18 2.81(2) . no
C16 H21 2.634(14) . no
C16 H22 3.205(15) . no
C17 H2 3.10(3) . no
C17 H12 3.597(17) . no
C17 H21 2.756(15) . no
C18 H1 2.659(18) . no
C18 H2 2.74(2) . no
C18 H12 3.556(18) . no
C18 H13 2.78(2) . no
C18 H14 3.449(18) . no
C19 H9 2.574(18) . no
C19 H10 3.277(16) . no
C19 H11 2.610(16) . no
C19 H11 3.005(17) 2_555 no
C19 H21 2.776(17) 2_555 no
C19 H22 3.44(2) 2_555 no
C20 H11 2.695(17) . no
C20 H14 2.762(14) . no
C20 H16 3.013(18) . no
C20 H19 2.56(2) 2_555 no
C20 H20 3.198(19) 2_555 no
C21 H4 3.27(3) 2_555 no
C21 H9 2.697(19) 2_555 no
C21 H11 2.608(16) . no
C21 H11 3.526(18) 2_555 no
H1 H5 3.59(4) . no
H1 H6 2.74(4) . no
H1 H8 2.50(3) . no
H1 H12 2.47(3) . no
H1 H13 3.50(3) . no
H1 H17 3.39(3) . no
H1 H18 2.31(3) . no
H2 H3 2.38(3) . no
H2 H16 2.54(4) . no
H2 H17 2.72(3) . no
H2 H19 2.91(3) 2_555 no
H3 H4 2.36(3) . no
H3 H11 2.86(3) 2_555 no
H3 H19 3.40(3) 2_555 no
H3 H23 3.23(3) 2_555 no
H4 H5 2.44(3) . no
H4 H6 3.37(3) . no
H4 H9 3.37(4) . no
H4 H23 2.39(3) 2_555 no
H4 H24 3.30(3) 2_555 no
H5 H7 2.30(4) . no
H5 H8 2.89(4) . no
H5 H9 2.45(4) . no
H5 H10 3.53(4) . no
H6 H7 2.35(4) . no
H6 H8 2.44(4) . no
H6 H9 3.53(3) . no
H7 H9 2.44(3) . no
H7 H10 2.22(3) . no
H7 H12 3.56(3) . no
H8 H9 2.97(3) . no
H8 H10 2.55(3) . no
H8 H12 2.09(3) . no
H9 H20 2.32(3) . no
H9 H23 2.63(3) 2_555 no
H9 H24 2.45(3) 2_555 no
H10 H12 3.16(3) . no
H10 H20 2.78(3) . no
H11 H11 2.55(3) 2_555 no
H11 H19 2.26(3) . no
H11 H19 3.10(3) 2_555 no
H11 H20 3.42(3) . no
H11 H21 3.56(3) . no
H11 H22 3.12(3) . no
H11 H23 2.18(3) . no
H11 H23 3.58(3) 2_555 no
H11 H24 3.55(3) . no
H12 H13 2.36(3) . no
H12 H14 3.44(3) . no
H12 H18 3.35(3) . no
H13 H15 2.43(3) . no
H13 H16 2.99(3) . no
H13 H18 2.55(3) . no
H14 H15 2.25(3) . no
H14 H16 2.53(3) . no
H14 H21 2.40(2) . no
H14 H22 2.67(2) . no
H15 H17 2.33(4) . no
H15 H18 2.48(3) . no
H15 H21 3.14(3) . no
H16 H17 2.40(3) . no
H16 H18 2.97(3) . no
H16 H19 3.19(3) 2_555 no
H16 H21 2.16(3) . no
H19 H21 2.55(3) 2_555 no
H19 H22 3.54(3) 2_555 no
H19 H23 2.80(3) 2_555 no
H19 H24 2.80(3) 2_555 no
H20 H21 3.16(3) 2_555 no
H20 H23 2.76(3) 2_555 no
H20 H24 2.22(3) 2_555 no
H21 H23 2.91(3) . no
H21 H24 2.346(19) . no
H22 H23 2.41(3) . no
H22 H24 2.33(3) . no
N1 H1 3.44(2) 2_666 no
N1 H3 3.52(3) 2_566 no
N1 H6 2.79(3) . no
N1 H8 3.49(3) 2_666 no
N1 H12 2.781(16) 2_666 no
N1 H13 2.607(15) 2_666 no
N1 H14 3.239(17) 1_565 no
N1 H15 2.67(2) 1_565 no
N1 H18 3.39(3) 2_666 no
N2 H4 3.34(3) . no
N2 H7 3.12(2) 1_455 no
N2 H8 3.010(19) 1_455 no
N2 H16 3.431(16) 1_565 no
N2 H17 2.87(3) 2_566 no
N2 H18 3.55(3) 2_566 no
N2 H19 3.477(18) 2_565 no
N2 H20 2.838(19) 2_565 no
N2 H21 2.777(17) 1_565 no
N2 H24 2.740(17) 1_565 no
N3 H3 2.76(2) 1_655 no
N3 H4 3.16(2) 1_655 no
N3 H5 3.27(3) 2_665 no
N3 H9 3.22(3) 2_665 no
N3 H10 2.56(3) . no
N3 H11 3.550(19) 2_655 no
N3 H22 2.663(19) 2_655 no
N3 H23 3.336(19) 2_655 no
N3 H24 3.334(16) 1_665 no
N4 H2 3.055(19) 1_655 no
N4 H3 2.996(18) 1_655 no
N4 H7 3.49(2) 1_545 no
N4 H13 3.10(2) . no
N4 H14 3.003(17) . no
N4 H15 3.071(17) 2_656 no
N4 H17 3.15(3) 2_656 no
N4 H18 3.29(3) 2_656 no
N4 H19 2.955(19) 2_655 no
N4 H20 2.99(2) 2_655 no
C3 H15 3.508(19) 2_556 no
C7 H18 3.476(17) 2_666 no
C7 H22 3.26(2) 1_565 no
C8 H10 3.435(19) 2_665 no
C8 H20 3.532(18) 2_665 no
C9 H7 3.54(2) 2_665 no
C9 H9 3.55(3) 2_665 no
C9 H10 3.008(19) 2_665 no
C17 H2 3.20(3) 2_556 no
C18 H2 3.37(2) 2_556 no
C19 H7 3.55(2) 2_665 no
C20 H5 3.28(4) 1_545 no
C22 H3 3.42(2) 2_566 no
C23 H4 3.50(3) . no
C24 H2 3.53(3) 2_566 no
C24 H3 3.33(2) 2_566 no
C24 H6 3.15(3) . no
C24 H15 3.043(19) 1_565 no
C25 H4 3.18(3) . no
C25 H8 3.586(19) 1_455 no
C25 H16 3.544(18) 1_565 no
C25 H17 3.27(3) 2_566 no
C25 H21 3.142(17) 1_565 no
C25 H24 3.508(17) 1_565 no
C26 H3 3.304(17) 1_655 no
C26 H11 3.391(18) 2_655 no
C27 H10 3.58(2) 2_655 no
C27 H22 3.549(18) . no
C28 H3 2.900(19) 1_655 no
C28 H10 2.85(3) . no
C28 H11 3.313(19) 2_655 no
C28 H22 2.927(19) 2_655 no
C29 H3 3.049(17) 1_655 no
C29 H11 3.510(17) 2_655 no
C29 H13 3.479(19) . no
C29 H14 3.312(17) . no
C29 H19 3.228(19) 2_655 no
C29 H20 3.22(3) 2_655 no
H1 N1 3.44(2) 2_666 no
H1 H1 2.71(2) 2_666 no
H1 H6 3.34(3) 2_666 no
H1 H8 3.39(3) 2_666 no
H2 N4 3.055(19) 1_455 no
H2 C17 3.20(3) 2_556 no
H2 C18 3.37(2) 2_556 no
H2 C24 3.53(3) 2_566 no
H2 H15 2.73(3) 2_556 no
H2 H16 3.00(3) 2_556 no
H2 H17 2.65(3) 2_556 no
H3 N1 3.52(3) 2_566 no
H3 N3 2.76(2) 1_455 no
H3 N4 2.996(18) 1_455 no
H3 C22 3.42(2) 2_566 no
H3 C24 3.33(2) 2_566 no
H3 C26 3.304(17) 1_455 no
H3 C28 2.900(19) 1_455 no
H3 C29 3.049(17) 1_455 no
H4 N2 3.34(3) . no
H4 N3 3.16(2) 1_455 no
H4 C23 3.50(3) . no
H4 C25 3.18(3) . no
H4 H22 3.25(3) 1_565 no
H4 H24 2.95(4) 1_565 no
H5 N3 3.27(3) 2_665 no
H5 C20 3.28(4) 1_565 no
H5 H14 3.32(4) 1_565 no
H5 H21 3.36(4) 1_565 no
H5 H22 2.39(4) 1_565 no
H6 N1 2.79(3) . no
H6 C24 3.15(3) . no
H6 H1 3.34(3) 2_666 no
H6 H14 3.01(4) 1_565 no
H6 H18 2.64(3) 2_666 no
H6 H22 3.35(4) 1_565 no
H7 N2 3.12(2) 1_655 no
H7 N4 3.49(2) 1_565 no
H7 C9 3.54(2) 2_665 no
H7 C19 3.55(2) 2_665 no
H7 H9 3.27(4) 2_665 no
H7 H10 2.85(3) 2_665 no
H7 H18 3.40(3) 2_666 no
H7 H20 2.55(3) 2_665 no
H8 N1 3.49(3) 2_666 no
H8 N2 3.010(19) 1_655 no
H8 C25 3.586(19) 1_655 no
H8 H1 3.39(3) 2_666 no
H8 H18 3.42(3) 2_666 no
H9 N3 3.22(3) 2_665 no
H9 C9 3.55(3) 2_665 no
H9 H7 3.27(4) 2_665 no
H9 H10 2.70(3) 2_665 no
H10 N3 2.56(3) . no
H10 C8 3.435(19) 2_665 no
H10 C9 3.008(19) 2_665 no
H10 C27 3.58(2) 2_655 no
H10 C28 2.85(3) . no
H10 H7 2.85(3) 2_665 no
H10 H9 2.70(3) 2_665 no
H10 H10 2.53(3) 2_665 no
H11 N3 3.550(19) 2_655 no
H11 C26 3.391(18) 2_655 no
H11 C28 3.313(19) 2_655 no
H11 C29 3.510(17) 2_655 no
H12 N1 2.781(16) 2_666 no
H13 N1 2.607(15) 2_666 no
H13 N4 3.10(2) . no
H13 C29 3.479(19) . no
H13 H13 3.16(3) 2_656 no
H13 H14 3.34(3) 2_656 no
H13 H15 2.94(3) 2_656 no
H14 N1 3.239(17) 1_545 no
H14 N4 3.003(17) . no
H14 C29 3.312(17) . no
H14 H5 3.32(4) 1_545 no
H14 H6 3.01(4) 1_545 no
H14 H13 3.34(3) 2_656 no
H14 H18 3.58(3) 2_656 no
H15 N1 2.67(2) 1_545 no
H15 N4 3.071(17) 2_656 no
H15 C3 3.508(19) 2_556 no
H15 C24 3.043(19) 1_545 no
H15 H2 2.73(3) 2_556 no
H15 H13 2.94(3) 2_656 no
H16 N2 3.431(16) 1_545 no
H16 C25 3.544(18) 1_545 no
H16 H2 3.00(3) 2_556 no
H16 H17 2.93(3) 2_556 no
H17 N2 2.87(3) 2_566 no
H17 N4 3.15(3) 2_656 no
H17 C25 3.27(3) 2_566 no
H17 H2 2.65(3) 2_556 no
H17 H16 2.93(3) 2_556 no
H17 H19 3.54(3) 1_556 no
H18 N1 3.39(3) 2_666 no
H18 N2 3.55(3) 2_566 no
H18 N4 3.29(3) 2_656 no
H18 C7 3.476(17) 2_666 no
H18 H6 2.64(3) 2_666 no
H18 H7 3.40(3) 2_666 no
H18 H8 3.42(3) 2_666 no
H18 H14 3.58(3) 2_656 no
H19 N2 3.477(18) 2_565 no
H19 N4 2.955(19) 2_655 no
H19 C29 3.228(19) 2_655 no
H19 H17 3.54(3) 1_554 no
H20 N2 2.838(19) 2_565 no
H20 N4 2.99(2) 2_655 no
H20 C8 3.532(18) 2_665 no
H20 C29 3.22(3) 2_655 no
H20 H7 2.55(3) 2_665 no
H21 N2 2.777(17) 1_545 no
H21 C25 3.142(17) 1_545 no
H21 H5 3.36(4) 1_545 no
H22 N3 2.663(19) 2_655 no
H22 C7 3.26(2) 1_545 no
H22 C27 3.549(18) . no
H22 C28 2.927(19) 2_655 no
H22 H4 3.25(3) 1_545 no
H22 H5 2.39(4) 1_545 no
H22 H6 3.35(4) 1_545 no
H23 N3 3.336(19) 2_655 no
H24 N2 2.740(17) 1_545 no
H24 N3 3.334(16) 1_445 no
H24 C25 3.508(17) 1_545 no
H24 H4 2.95(4) 1_545 no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C6 C5 . . . 5.5(3) no
C2 C1 C6 C7 . . . -170.23(13) no
C6 C1 C2 C3 . . . -5.2(3) no
C6 C1 C2 C18 . . . 171.25(13) no
C1 C2 C3 C4 . . . 1.7(2) no
C1 C2 C18 C17 . . . -111.99(14) no
C3 C2 C18 C17 . . . 64.33(19) no
C18 C2 C3 C4 . . . -174.72(13) no
C2 C3 C4 C5 . . . 1.3(3) no
C3 C4 C5 C6 . . . -0.9(3) no
C4 C5 C6 C1 . . . -2.4(3) no
C4 C5 C6 C7 . . . 173.19(14) no
C1 C6 C7 C8 . . . 61.87(19) no
C5 C6 C7 C8 . . . -113.71(18) no
C6 C7 C8 C9 . . . 60.3(2) no
C7 C8 C9 C10 . . . -77.14(19) no
C8 C9 C10 C11 . . . 151.51(14) no
C8 C9 C10 C15 . . . -29.5(2) no
C9 C10 C11 C12 . . . 179.26(13) no
C9 C10 C11 C19 . . . -5.1(3) no
C9 C10 C15 C14 . . . 173.81(13) no
C11 C10 C15 C14 . . . -7.2(3) no
C15 C10 C11 C12 . . . 0.2(2) no
C15 C10 C11 C19 . . . 175.82(12) no
C10 C11 C12 C13 . . . 6.5(3) no
C10 C11 C19 C21 . . 2_555 -76.48(16) no
C12 C11 C19 C21 . . 2_555 99.13(14) no
C19 C11 C12 C13 . . . -169.30(12) no
C11 C12 C13 C14 . . . -6.3(3) no
C11 C12 C13 C20 . . . 173.34(13) no
C12 C13 C14 C15 . . . -0.6(2) no
C12 C13 C14 C16 . . . 179.13(12) no
C12 C13 C20 C21 . . . -24.0(2) no
C14 C13 C20 C21 . . . 155.60(13) no
C20 C13 C14 C15 . . . 179.77(12) no
C20 C13 C14 C16 . . . -0.5(3) no
C13 C14 C15 C10 . . . 7.4(3) no
C13 C14 C16 C17 . . . -78.71(17) no
C15 C14 C16 C17 . . . 101.02(14) no
C16 C14 C15 C10 . . . -172.37(13) no
C14 C16 C17 C18 . . . -75.03(13) no
C16 C17 C18 C2 . . . 69.70(16) no
C11 C19 C21 C20 . 2_555 2_555 -122.71(10) no
C13 C20 C21 C19 . . 2_555 -62.02(16) no
C22 C22 C24 N1 2_566 . . 179.6(5) no
C22 C22 C24 C23 2_566 . . -0.7(4) no
C24 C22 C22 C25 . 2_566 . 1.8(9) no
C22 C22 C25 N2 2_566 2_566 2_566 -178.7(5) no
C22 C22 C25 C23 2_566 2_566 2_566 0.7(4) no
C25 C22 C22 C24 2_566 2_566 2_566 -1.8(9) no
C24 C22 C25 N2 . 2_566 2_566 -1.0(13) no
C24 C22 C25 C23 . 2_566 2_566 178.4(11) no
C25 C22 C24 N1 2_566 . . 1.9(13) no
C25 C22 C24 C23 2_566 . . -178.4(11) no
C23 C23 C24 C22 2_566 . . 0.71(12) no
C24 C23 C23 C25 . 2_566 2_566 0.0(3) no
C23 C23 C25 C22 2_566 . 2_566 0.72(12) no
C25 C23 C23 C24 . 2_566 2_566 0.0(3) no
C24 C23 C25 C22 . . 2_566 -179.3(3) no
C25 C23 C24 C22 . . . -179.3(3) no
C26 C26 C27 C27 2_655 2_655 . 0E6(13) no
C26 C26 C27 C28 2_655 2_655 . -179.6(4) no
C27 C26 C26 C28 2_655 2_655 2_655 -179.6(5) no
C27 C26 C26 C29 2_655 2_655 2_655 -0.2(4) no
C26 C26 C28 C27 2_655 . 2_655 0.30(17) no
C28 C26 C26 C27 . 2_655 . 179.6(4) no
C28 C26 C26 C29 . 2_655 2_655 -0.6(4) no
C26 C26 C29 C27 2_655 . . -0.16(17) no
C29 C26 C26 C27 . 2_655 . 0.2(3) no
C29 C26 C26 C28 . 2_655 2_655 0.6(4) no
C28 C26 C27 C27 . 2_655 . 179.6(3) no
C28 C26 C29 C27 . . . -179.5(4) no
C29 C26 C28 C27 . . 2_655 179.6(4) no
C26 C27 C27 C28 2_655 2_655 . -179.6(5) no
C26 C27 C27 C29 2_655 2_655 2_655 0.2(4) no
C26 C27 C28 N3 2_655 2_655 2_655 -178.8(6) no
C27 C27 C28 N3 2_655 2_655 2_655 -178.5(5) no
C27 C27 C28 C26 2_655 2_655 2_655 0.3(2) no
C28 C27 C27 C26 2_655 2_655 . 179.6(5) no
C28 C27 C27 C29 2_655 2_655 2_655 -0.2(5) no
C27 C27 C29 N4 2_655 . . -177.8(5) no
C27 C27 C29 C26 2_655 . . 0.2(2) no
C29 C27 C27 C26 . 2_655 . -0.2(3) no
C29 C27 C27 C28 . 2_655 . 0.2(5) no
C28 C27 C29 N4 2_655 . . 2.4(9) no
C28 C27 C29 C26 2_655 . . -179.6(6) no
C29 C27 C28 N3 . 2_655 2_655 1.3(9) no
C29 C27 C28 C26 . 2_655 2_655 -179.9(6) no
