#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222971.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_2222971
loop_
_publ_author_name
'Xu, Hai-Zhen'
'Xu, Jian-Ping'
'Yuan, Yan-Wei'
'Zhang, Jin'
'Zhu, You-Quan'
_publ_section_title
4-{(Z)-(sec-Butylamino)(phenyl)methylene}-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
_journal_coeditor_code           BH2238
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2116
_journal_paper_doi               10.1107/S160053680902950X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H23 N3 O'
_chemical_formula_moiety         'C21 H23 N3 O'
_chemical_formula_sum            'C21 H23 N3 O'
_chemical_formula_weight         333.42
_chemical_name_systematic
;
4-{(Z)-(sec-Butylamino)(phenyl)methylene}-3-methyl-1-phenyl-
1H-pyrazol-5(4H)-one
;
_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                107.07(3)
_cell_angle_beta                 100.30(3)
_cell_angle_gamma                100.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3631(19)
_cell_length_b                   10.077(2)
_cell_length_c                   10.687(2)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.864
_cell_measurement_theta_min      2.179
_cell_volume                     920.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.155(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.0483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2944
_reflns_number_total             4296
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2238.cif
_cod_data_source_block           I
_cod_database_code               2222971
_cod_database_fobs_code          2222971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.22643(10) 0.11615(12) 0.45573(9) 0.0366(3) Uani d . 1 . .
N N1 0.35369(12) 0.31219(12) 0.64961(11) 0.0281(3) Uani d . 1 . .
N N2 0.49444(13) 0.40916(13) 0.69807(12) 0.0337(3) Uani d . 1 . .
C C1 0.25255(16) 0.31996(14) 0.73383(13) 0.0273(3) Uani d . 1 . .
C C2 0.10503(16) 0.24104(16) 0.68465(15) 0.0331(3) Uani d . 1 . .
H H2A 0.0705 0.1794 0.5934 0.040 Uiso calc R 1 . .
C C3 0.00826(17) 0.25261(16) 0.76926(16) 0.0377(4) Uani d . 1 . .
H H3A -0.0926 0.1982 0.7355 0.045 Uiso calc R 1 . .
C C4 0.05684(19) 0.34266(16) 0.90262(16) 0.0385(4) Uani d . 1 . .
H H4A -0.0103 0.3510 0.9599 0.046 Uiso calc R 1 . .
C C5 0.20343(19) 0.41966(16) 0.95079(15) 0.0387(4) Uani d . 1 . .
H H5A 0.2377 0.4806 1.0423 0.046 Uiso calc R 1 . .
C C6 0.30202(17) 0.40978(15) 0.86797(14) 0.0332(3) Uani d . 1 . .
H H6A 0.4029 0.4640 0.9025 0.040 Uiso calc R 1 . .
C C7 0.33879(15) 0.21606(14) 0.52318(13) 0.0261(3) Uani d . 1 . .
C C8 0.47946(14) 0.25477(14) 0.49077(13) 0.0260(3) Uani d . 1 A .
C C9 0.56792(16) 0.37451(14) 0.60449(14) 0.0293(3) Uani d . 1 . .
C C10 0.72210(17) 0.46179(17) 0.62636(16) 0.0402(4) Uani d . 1 . .
H H10A 0.7509 0.5366 0.7153 0.060 Uiso calc R 1 . .
H H10B 0.7244 0.5061 0.5562 0.060 Uiso calc R 1 . .
H H10C 0.7924 0.4000 0.6220 0.060 Uiso calc R 1 . .
C C11 0.50824(15) 0.17900(16) 0.36892(14) 0.0325(4) Uani d D 1 . .
C C12 0.65777(15) 0.20895(15) 0.33908(13) 0.0282(3) Uani d . 1 A .
C C13 0.70609(16) 0.32385(15) 0.29807(14) 0.0321(3) Uani d . 1 . .
H H13A 0.6424 0.3850 0.2857 0.039 Uiso calc R 1 A .
C C14 0.84815(17) 0.34901(16) 0.27525(15) 0.0359(4) Uani d . 1 A .
H H14A 0.8823 0.4282 0.2481 0.043 Uiso calc R 1 . .
C C15 0.93991(16) 0.25914(16) 0.29191(15) 0.0352(4) Uani d . 1 . .
H H15A 1.0371 0.2769 0.2764 0.042 Uiso calc R 1 A .
C C16 0.89140(16) 0.14361(16) 0.33096(15) 0.0354(4) Uani d . 1 A .
H H16A 0.9546 0.0814 0.3411 0.042 Uiso calc R 1 . .
C C17 0.75037(16) 0.11839(16) 0.35532(15) 0.0336(4) Uani d . 1 . .
H H17A 0.7170 0.0394 0.3831 0.040 Uiso calc R 1 A .
N N3 0.4045(2) 0.0595(2) 0.2841(2) 0.0280(5) Uani d PD 0.730(4) A 1
H H3 0.3183(15) 0.043(2) 0.310(2) 0.033(5) Uiso d PD 0.730(4) A 1
C C18 0.4079(7) -0.1799(5) 0.1378(6) 0.0449(11) Uani d PD 0.730(4) A 1
H H18A 0.5018 -0.1793 0.1960 0.067 Uiso calc PR 0.730(4) A 1
H H18B 0.4014 -0.2365 0.0442 0.067 Uiso calc PR 0.730(4) A 1
H H18C 0.3232 -0.2222 0.1674 0.067 Uiso calc PR 0.730(4) A 1
C C19 0.4035(2) -0.0265(2) 0.14681(18) 0.0280(6) Uani d PD 0.730(4) A 1
H H19 0.4940 0.0175 0.1222 0.034 Uiso calc PR 0.730(4) A 1
C C20 0.2651(2) -0.0251(3) 0.0494(2) 0.0409(7) Uani d PD 0.730(4) A 1
H H20A 0.1751 -0.0664 0.0747 0.049 Uiso calc PR 0.730(4) A 1
H H20B 0.2624 -0.0866 -0.0427 0.049 Uiso calc PR 0.730(4) A 1
C C21 0.2595(8) 0.1239(7) 0.0476(11) 0.0692(17) Uani d PD 0.730(4) A 1
H H21A 0.2495 0.1821 0.1354 0.104 Uiso calc PR 0.730(4) A 1
H H21B 0.1735 0.1176 -0.0232 0.104 Uiso calc PR 0.730(4) A 1
H H21C 0.3518 0.1684 0.0295 0.104 Uiso calc PR 0.730(4) A 1
N N3' 0.3875(6) 0.1202(8) 0.2699(5) 0.0319(14) Uani d PD 0.270(4) A 2
H H3' 0.300(3) 0.126(6) 0.294(5) 0.033(5) Uiso d PD 0.270(4) A 2
C C18' 0.297(3) 0.1380(19) 0.049(3) 0.0692(17) Uani d PD 0.270(4) A 2
H H18D 0.1966 0.1306 0.0662 0.104 Uiso calc PR 0.270(4) A 2
H H18E 0.2874 0.0952 -0.0480 0.104 Uiso calc PR 0.270(4) A 2
H H18F 0.3502 0.2390 0.0797 0.104 Uiso calc PR 0.270(4) A 2
C C19' 0.3832(6) 0.0589(6) 0.1254(4) 0.0332(17) Uani d PD 0.270(4) A 2
H H19' 0.4876 0.0723 0.1132 0.040 Uiso calc PR 0.270(4) A 2
C C20' 0.3103(7) -0.0988(6) 0.0803(6) 0.0424(19) Uani d PD 0.270(4) A 2
H H20C 0.3058 -0.1420 -0.0168 0.051 Uiso calc PR 0.270(4) A 2
H H20D 0.2063 -0.1109 0.0905 0.051 Uiso calc PR 0.270(4) A 2
C C21' 0.391(2) -0.1790(15) 0.1582(19) 0.0449(11) Uani d PD 0.270(4) A 2
H H21D 0.4973 -0.1589 0.1573 0.067 Uiso calc PR 0.270(4) A 2
H H21E 0.3467 -0.2820 0.1160 0.067 Uiso calc PR 0.270(4) A 2
H H21F 0.3820 -0.1479 0.2517 0.067 Uiso calc PR 0.270(4) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 N1 N2 . . 111.72(11) no
C7 N1 C1 . . 129.43(12) no
N2 N1 C1 . . 118.78(11) no
C9 N2 N1 . . 106.50(11) no
C2 C1 C6 . . 119.64(14) no
C2 C1 N1 . . 121.12(12) no
C6 C1 N1 . . 119.24(13) no
C3 C2 C1 . . 119.69(14) no
C3 C2 H2A . . 120.2 no
C1 C2 H2A . . 120.2 no
C2 C3 C4 . . 120.83(14) no
C2 C3 H3A . . 119.6 no
C4 C3 H3A . . 119.6 no
C5 C4 C3 . . 119.10(15) no
C5 C4 H4A . . 120.4 no
C3 C4 H4A . . 120.4 no
C4 C5 C6 . . 121.02(14) no
C4 C5 H5A . . 119.5 no
C6 C5 H5A . . 119.5 no
C5 C6 C1 . . 119.71(14) no
C5 C6 H6A . . 120.1 no
C1 C6 H6A . . 120.1 no
O1 C7 N1 . . 126.01(13) no
O1 C7 C8 . . 129.17(13) no
N1 C7 C8 . . 104.80(12) no
C11 C8 C9 . . 132.65(13) no
C11 C8 C7 . . 121.77(13) no
C9 C8 C7 . . 105.58(12) no
N2 C9 C8 . . 111.40(13) no
N2 C9 C10 . . 118.92(13) no
C8 C9 C10 . . 129.65(14) no
C9 C10 H10A . . 109.5 no
C9 C10 H10B . . 109.5 no
H10A C10 H10B . . 109.5 no
C9 C10 H10C . . 109.5 no
H10A C10 H10C . . 109.5 no
H10B C10 H10C . . 109.5 no
N3' C11 C8 . . 113.3(3) no
N3 C11 C8 . . 118.82(15) no
N3' C11 C12 . . 120.1(3) no
N3 C11 C12 . . 117.86(15) no
C8 C11 C12 . . 122.46(13) no
C13 C12 C17 . . 120.12(13) no
C13 C12 C11 . . 122.04(13) no
C17 C12 C11 . . 117.84(13) no
C12 C13 C14 . . 119.60(14) no
C12 C13 H13A . . 120.2 no
C14 C13 H13A . . 120.2 no
C15 C14 C13 . . 120.10(14) no
C15 C14 H14A . . 119.9 no
C13 C14 H14A . . 119.9 no
C16 C15 C14 . . 120.43(14) no
C16 C15 H15A . . 119.8 no
C14 C15 H15A . . 119.8 no
C15 C16 C17 . . 119.92(14) no
C15 C16 H16A . . 120.0 no
C17 C16 H16A . . 120.0 no
C16 C17 C12 . . 119.82(14) no
C16 C17 H17A . . 120.1 no
C12 C17 H17A . . 120.1 no
C11 N3 C19 . . 128.01(18) no
C11 N3 H3 . . 114.1(14) no
C19 N3 H3 . . 116.6(13) no
C11 N3 H3' . . 91(2) no
C19 N3 H3' . . 116(2) no
H3 N3 H3' . . 47(2) no
N3 C19 C20 . . 109.15(17) no
N3 C19 C18 . . 111.0(3) no
C20 C19 C18 . . 110.6(3) no
N3 C19 H19 . . 108.7 no
C20 C19 H19 . . 108.7 no
C18 C19 H19 . . 108.7 no
C19 C20 C21 . . 113.0(3) no
C19 C20 H20A . . 109.0 no
C21 C20 H20A . . 109.0 no
C19 C20 H20B . . 109.0 no
C21 C20 H20B . . 109.0 no
H20A C20 H20B . . 107.8 no
C11 N3' C19' . . 126.0(5) no
C11 N3' H3 . . 102.0(11) no
C19' N3' H3 . . 113.7(11) no
C11 N3' H3' . . 115(4) no
C19' N3' H3' . . 119(4) no
H3 N3' H3' . . 52(4) no
C19' C18' H18D . . 109.5 no
C19' C18' H18E . . 109.5 no
H18D C18' H18E . . 109.5 no
C19' C18' H18F . . 109.5 no
H18D C18' H18F . . 109.5 no
H18E C18' H18F . . 109.5 no
N3' C19' C20' . . 107.5(5) no
N3' C19' C18' . . 108.1(14) no
C20' C19' C18' . . 112.7(8) no
N3' C19' H19' . . 109.5 no
C20' C19' H19' . . 109.5 no
C18' C19' H19' . . 109.5 no
C19' C20' C21' . . 113.7(7) no
C19' C20' H20C . . 108.8 no
C21' C20' H20C . . 108.8 no
C19' C20' H20D . . 108.8 no
C21' C20' H20D . . 108.8 no
H20C C20' H20D . . 107.7 no
C20' C21' H21D . . 109.5 no
C20' C21' H21E . . 109.5 no
H21D C21' H21E . . 109.5 no
C20' C21' H21F . . 109.5 no
H21D C21' H21F . . 109.5 no
H21E C21' H21F . . 109.5 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
O1 C7 . 1.2529(17) yes
N1 C7 . 1.3785(18) no
N1 N2 . 1.4019(17) no
N1 C1 . 1.4150(18) no
N2 C9 . 1.3119(19) no
C1 C2 . 1.387(2) no
C1 C6 . 1.394(2) no
C2 C3 . 1.386(2) no
C2 H2A . 0.9500 no
C3 C4 . 1.387(2) no
C3 H3A . 0.9500 no
C4 C5 . 1.374(2) no
C4 H4A . 0.9500 no
C5 C6 . 1.385(2) no
C5 H5A . 0.9500 no
C6 H6A . 0.9500 no
C7 C8 . 1.4382(19) yes
C8 C11 . 1.402(2) yes
C8 C9 . 1.430(2) no
C9 C10 . 1.491(2) no
C10 H10A . 0.9800 no
C10 H10B . 0.9800 no
C10 H10C . 0.9800 no
C11 N3' . 1.311(5) yes
C11 N3 . 1.359(2) yes
C11 C12 . 1.4901(19) no
C12 C13 . 1.386(2) no
C12 C17 . 1.390(2) no
C13 C14 . 1.388(2) no
C13 H13A . 0.9500 no
C14 C15 . 1.380(2) no
C14 H14A . 0.9500 no
C15 C16 . 1.379(2) no
C15 H15A . 0.9500 no
C16 C17 . 1.386(2) no
C16 H16A . 0.9500 no
C17 H17A . 0.9500 no
N3 C19 . 1.466(3) no
N3 H3 . 0.902(10) no
N3 H3' . 1.28(4) no
C18 C19 . 1.528(4) no
C18 H18A . 0.9800 no
C18 H18B . 0.9800 no
C18 H18C . 0.9800 no
C19 C20 . 1.516(3) no
C19 H19 . 1.0000 no
C20 C21 . 1.517(5) no
C20 H20A . 0.9900 no
C20 H20B . 0.9900 no
C21 H21A . 0.9800 no
C21 H21B . 0.9800 no
C21 H21C . 0.9800 no
N3' C19' . 1.475(6) no
N3' H3 . 1.149(18) no
N3' H3' . 0.904(10) no
C18' C19' . 1.527(9) no
C18' H18D . 0.9800 no
C18' H18E . 0.9800 no
C18' H18F . 0.9800 no
C19' C20' . 1.508(7) no
C19' H19' . 1.0000 no
C20' C21' . 1.519(9) no
C20' H20C . 0.9900 no
C20' H20D . 0.9900 no
C21' H21D . 0.9800 no
C21' H21E . 0.9800 no
C21' H21F . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3' H3' O1 . 0.904(10) 1.99(4) 2.705(6) 135(5) yes
N3 H3 O1 . 0.902(10) 1.933(15) 2.699(2) 141.6(18) yes
C2 H2A O1 . 0.95 2.29 2.9243(19) 123 no
C6 H6A N2 . 0.95 2.44 2.777(2) 101 no
C16 H16A O1 1_655 0.95 2.53 3.2743(19) 135 yes
C13 H13A N2 2_666 0.95 2.60 3.537(2) 167 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 N2 C9 . . . . -0.44(16) no
C1 N1 N2 C9 . . . . 176.80(12) no
C7 N1 C1 C2 . . . . -12.6(2) no
N2 N1 C1 C2 . . . . 170.69(12) no
C7 N1 C1 C6 . . . . 168.11(13) no
N2 N1 C1 C6 . . . . -8.57(19) no
C6 C1 C2 C3 . . . . 0.2(2) no
N1 C1 C2 C3 . . . . -179.08(13) no
C1 C2 C3 C4 . . . . 0.3(2) no
C2 C3 C4 C5 . . . . -0.7(2) no
C3 C4 C5 C6 . . . . 0.8(2) no
C4 C5 C6 C1 . . . . -0.3(2) no
C2 C1 C6 C5 . . . . -0.1(2) no
N1 C1 C6 C5 . . . . 179.13(13) no
N2 N1 C7 O1 . . . . 178.94(13) no
C1 N1 C7 O1 . . . . 2.1(2) no
N2 N1 C7 C8 . . . . 0.35(15) no
C1 N1 C7 C8 . . . . -176.52(12) no
O1 C7 C8 C11 . . . . 0.6(2) no
N1 C7 C8 C11 . . . . 179.14(12) no
O1 C7 C8 C9 . . . . -178.66(14) no
N1 C7 C8 C9 . . . . -0.13(14) no
N1 N2 C9 C8 . . . . 0.35(16) no
N1 N2 C9 C10 . . . . 178.68(12) no
C11 C8 C9 N2 . . . . -179.29(15) no
C7 C8 C9 N2 . . . . -0.14(16) no
C11 C8 C9 C10 . . . . 2.6(3) no
C7 C8 C9 C10 . . . . -178.24(15) no
C9 C8 C11 N3' . . . . -152.2(4) no
C7 C8 C11 N3' . . . . 28.8(4) no
C9 C8 C11 N3 . . . . 174.01(18) no
C7 C8 C11 N3 . . . . -5.0(2) no
C9 C8 C11 C12 . . . . 4.8(2) no
C7 C8 C11 C12 . . . . -174.22(13) no
N3' C11 C12 C13 . . . . 76.6(4) no
N3 C11 C12 C13 . . . . 111.8(2) no
C8 C11 C12 C13 . . . . -78.87(19) no
N3' C11 C12 C17 . . . . -104.2(4) no
N3 C11 C12 C17 . . . . -69.0(2) no
C8 C11 C12 C17 . . . . 100.28(17) no
C17 C12 C13 C14 . . . . -0.9(2) no
C11 C12 C13 C14 . . . . 178.22(13) no
C12 C13 C14 C15 . . . . 0.7(2) no
C13 C14 C15 C16 . . . . 0.2(2) no
C14 C15 C16 C17 . . . . -0.8(2) no
C15 C16 C17 C12 . . . . 0.6(2) no
C13 C12 C17 C16 . . . . 0.3(2) no
C11 C12 C17 C16 . . . . -178.90(13) no
N3' C11 N3 C19 . . . . 85.3(6) no
C8 C11 N3 C19 . . . . 172.81(19) no
C12 C11 N3 C19 . . . . -17.5(3) no
C11 N3 C19 C20 . . . . -118.9(3) no
C11 N3 C19 C18 . . . . 118.9(4) no
N3 C19 C20 C21 . . . . 61.1(5) no
C18 C19 C20 C21 . . . . -176.5(5) no
N3 C11 N3' C19' . . . . -85.2(8) no
C8 C11 N3' C19' . . . . 167.1(5) no
C12 C11 N3' C19' . . . . 9.5(9) no
C11 N3' C19' C20' . . . . 116.6(7) no
C11 N3' C19' C18' . . . . -121.5(11) no
N3' C19' C20' C21' . . . . -58.9(10) no
C18' C19' C20' C21' . . . . -177.9(17) no
