#------------------------------------------------------------------------------
#$Date: 2020-07-07 02:19:48 +0300 (Tue, 07 Jul 2020) $
#$Revision: 254033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038550.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_4038550
loop_
_publ_author_name
'Song, Xiang-Jia'
'Ren, Hong-Xia'
'Xiang, Min'
'Li, Chen-Yi'
'Zou, Ying'
'Li, Xia'
'Huang, Zhi-Cheng'
'Tian, Fang'
'Wang, Li-Xin'
_publ_section_title
;
 Organocatalytic Enantioselective Michael Addition between
 3-(3-hydroxy-1H-pyrazol-1-yl)Oxindole and β-Nitrostyrene for the
 Preparation of Chiral Di-substituted Oxindoles.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03337
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H22 N4 O4'
_chemical_formula_sum            'C26 H22 N4 O4'
_chemical_formula_weight         454.47
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.11100(15)
_cell_length_b                   10.58534(14)
_cell_length_c                   48.0239(7)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1680
_cell_measurement_theta_min      4.2670
_cell_volume                     4631.57(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -55.80   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 174

#__ type_ start__ end____ width___ exp.time_
  2 omega   50.90   76.70   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   46.00   98.20   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 174

#__ type_ start__ end____ width___ exp.time_
  4 omega   72.00   97.80   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -143.0000   79.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.20   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 294

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  109.50   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   54.00   94.20   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00   43.10   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 107

#__ type_ start__ end____ width___ exp.time_
  9 omega   65.00  105.20   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 134

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   27.10   0.3000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega   54.00   79.80   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   93.10   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 167

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  108.00   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 230

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   97.10   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 187

#__ type_ start__ end____ width___ exp.time_
 15 omega   53.00   84.50   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 16 omega   50.00   95.00   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 150

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00   78.00   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega  104.00  175.10   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 237

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00  108.00   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
 20 omega   73.00  161.50   0.3000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 295
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0484547000
_diffrn_orient_matrix_UB_12      -0.0967661000
_diffrn_orient_matrix_UB_13      -0.0221352000
_diffrn_orient_matrix_UB_21      -0.1617032000
_diffrn_orient_matrix_UB_22      -0.0353319000
_diffrn_orient_matrix_UB_23      -0.0052236000
_diffrn_orient_matrix_UB_31      -0.0100967000
_diffrn_orient_matrix_UB_32      0.1028255000
_diffrn_orient_matrix_UB_33      -0.0226136000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            18675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         3.682
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 2748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(11)
_refine_ls_extinction_coef       0.00104(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+0.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7256
_reflns_number_total             8267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03337_si_002.cif
_cod_data_source_block           201904111
_cod_database_code               4038550
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C20H20N4O4
_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_max   0.930
_shelx_estimated_absorpt_t_min   0.879
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C9'(H9')
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C20(H20A,H20B), C10'(H10C,H10D), C20'(H20C,H20D)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C22'(H22'), C23'(H23'),
 C24'(H24'), C25'(H25'), C26'(H26')
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O4'(H4'A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1765(5) 0.4711(3) 0.34640(8) 0.0911(12) Uani 1 1 d . . . . .
H1 H 0.2362 0.4724 0.3621 0.109 Uiso 1 1 calc R . . . .
C2 C 0.0862(7) 0.5733(4) 0.34003(10) 0.1136(18) Uani 1 1 d . . . . .
H2 H 0.0876 0.6449 0.3513 0.136 Uiso 1 1 calc R . . . .
C3 C -0.0062(6) 0.5688(5) 0.31690(10) 0.1185(19) Uani 1 1 d . . . . .
H3 H -0.0683 0.6366 0.3133 0.142 Uiso 1 1 calc R . . . .
C4 C -0.0073(5) 0.4671(5) 0.29954(9) 0.1048(15) Uani 1 1 d . . . . .
H4 H -0.0681 0.4653 0.2840 0.126 Uiso 1 1 calc R . . . .
C5 C 0.0838(4) 0.3670(4) 0.30559(7) 0.0779(9) Uani 1 1 d . . . . .
C6 C 0.1755(4) 0.3683(3) 0.32890(7) 0.0726(8) Uani 1 1 d . . . . .
C7 C 0.2539(3) 0.2417(3) 0.33040(6) 0.0627(6) Uani 1 1 d . . . . .
C8 C 0.2003(3) 0.1769(3) 0.30312(6) 0.0626(7) Uani 1 1 d . . . . .
C9 C 0.4238(3) 0.2399(3) 0.33019(6) 0.0611(6) Uani 1 1 d . . . . .
H9 H 0.4528 0.1508 0.3303 0.073 Uiso 1 1 calc R . . . .
C10 C 0.4870(4) 0.2977(3) 0.35673(6) 0.0737(8) Uani 1 1 d . . . . .
H10A H 0.4710 0.3883 0.3566 0.088 Uiso 1 1 calc R . . . .
H10B H 0.4368 0.2629 0.3728 0.088 Uiso 1 1 calc R . . . .
C11 C 0.4890(3) 0.2971(3) 0.30390(6) 0.0605(6) Uani 1 1 d . . . . .
C12 C 0.5510(3) 0.2181(3) 0.28431(7) 0.0711(8) Uani 1 1 d . . . . .
H12 H 0.5516 0.1314 0.2874 0.085 Uiso 1 1 calc R . . . .
C13 C 0.6123(4) 0.2665(4) 0.26014(7) 0.0810(9) Uani 1 1 d . . . . .
H13 H 0.6530 0.2120 0.2470 0.097 Uiso 1 1 calc R . . . .
C14 C 0.6132(4) 0.3938(4) 0.25545(7) 0.0843(10) Uani 1 1 d . . . . .
H14 H 0.6545 0.4263 0.2392 0.101 Uiso 1 1 calc R . . . .
C15 C 0.5529(5) 0.4730(4) 0.27483(8) 0.0850(10) Uani 1 1 d . . . . .
H15 H 0.5541 0.5598 0.2718 0.102 Uiso 1 1 calc R . . . .
C16 C 0.4897(4) 0.4255(3) 0.29900(7) 0.0734(8) Uani 1 1 d . . . . .
H16 H 0.4478 0.4803 0.3119 0.088 Uiso 1 1 calc R . . . .
C17 C 0.1779(3) 0.0077(3) 0.38071(7) 0.0711(8) Uani 1 1 d . . . . .
C18 C 0.0715(4) 0.0935(4) 0.38903(8) 0.0859(10) Uani 1 1 d . . . . .
H18 H 0.0049 0.0847 0.4036 0.103 Uiso 1 1 calc R . . . .
C19 C 0.0853(4) 0.1931(4) 0.37135(7) 0.0786(9) Uani 1 1 d . . . . .
H19 H 0.0276 0.2656 0.3712 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0253(4) 0.2242(4) 0.26486(7) 0.0855(10) Uani 1 1 d . . . . .
H20A H -0.0792 0.2388 0.2671 0.103 Uiso 1 1 calc R . . . .
H20B H 0.0392 0.1353 0.2607 0.103 Uiso 1 1 calc R . . . .
C21 C 0.0810(4) 0.3023(3) 0.24054(6) 0.0711(7) Uani 1 1 d . . . . .
C22 C -0.0137(4) 0.3432(4) 0.22001(7) 0.0889(11) Uani 1 1 d . . . . .
H22 H -0.1135 0.3262 0.2216 0.107 Uiso 1 1 calc R . . . .
C23 C 0.0376(5) 0.4089(4) 0.19720(8) 0.0966(13) Uani 1 1 d . . . . .
H23 H -0.0275 0.4353 0.1835 0.116 Uiso 1 1 calc R . . . .
C24 C 0.1829(6) 0.4353(4) 0.19478(8) 0.0952(12) Uani 1 1 d . . . . .
H24 H 0.2176 0.4796 0.1794 0.114 Uiso 1 1 calc R . . . .
C25 C 0.2785(5) 0.3961(4) 0.21518(9) 0.0984(12) Uani 1 1 d . . . . .
H25 H 0.3780 0.4142 0.2136 0.118 Uiso 1 1 calc R . . . .
C26 C 0.2277(4) 0.3306(4) 0.23773(8) 0.0854(9) Uani 1 1 d . . . . .
H26 H 0.2933 0.3048 0.2514 0.102 Uiso 1 1 calc R . . . .
N1 N 0.0994(3) 0.2540(3) 0.29083(5) 0.0737(7) Uani 1 1 d . . . . .
N2 N 0.1979(3) 0.1674(2) 0.35411(5) 0.0669(6) Uani 1 1 d . . . . .
N3 N 0.2551(3) 0.0501(2) 0.35924(5) 0.0676(6) Uani 1 1 d . . . . .
N4 N 0.6475(4) 0.2712(3) 0.35893(6) 0.0812(8) Uani 1 1 d . . . . .
O1 O 0.2422(3) 0.0761(2) 0.29446(5) 0.0723(5) Uani 1 1 d . . . . .
O2 O 0.7272(4) 0.3564(3) 0.36598(10) 0.1485(16) Uani 1 1 d . . . . .
O3 O 0.6894(3) 0.1647(3) 0.35467(7) 0.1048(9) Uani 1 1 d . . . . .
O4 O 0.2018(3) -0.1052(3) 0.39237(6) 0.0929(8) Uani 1 1 d . . . . .
H4A H 0.2779 -0.1354 0.3861 0.139 Uiso 1 1 calc GR . . . .
C1' C 0.8880(3) 0.6762(3) 0.40658(6) 0.0696(7) Uani 1 1 d . . . . .
H1' H 0.9093 0.7511 0.3973 0.084 Uiso 1 1 calc R . . . .
C2' C 0.9986(4) 0.5915(4) 0.41288(7) 0.0821(10) Uani 1 1 d . . . . .
H2' H 1.0952 0.6101 0.4082 0.099 Uiso 1 1 calc R . . . .
C3' C 0.9654(4) 0.4791(4) 0.42621(7) 0.0854(10) Uani 1 1 d . . . . .
H3' H 1.0406 0.4222 0.4300 0.102 Uiso 1 1 calc R . . . .
C4' C 0.8246(4) 0.4495(3) 0.43402(7) 0.0786(9) Uani 1 1 d . . . . .
H4' H 0.8034 0.3741 0.4431 0.094 Uiso 1 1 calc R . . . .
C5' C 0.7153(4) 0.5361(3) 0.42787(6) 0.0650(7) Uani 1 1 d . . . . .
C6' C 0.7455(3) 0.6485(3) 0.41419(6) 0.0606(6) Uani 1 1 d . . . . .
C7' C 0.6029(3) 0.7176(3) 0.40927(6) 0.0607(6) Uani 1 1 d . . . . .
C8' C 0.4890(4) 0.6266(3) 0.42299(7) 0.0679(7) Uani 1 1 d . . . . .
C9' C 0.5847(3) 0.8504(2) 0.42249(6) 0.0615(6) Uani 1 1 d . . . . .
H9' H 0.4858 0.8794 0.4176 0.074 Uiso 1 1 calc R . . . .
C10' C 0.6917(4) 0.9436(3) 0.40919(7) 0.0743(8) Uani 1 1 d . . . . .
H10C H 0.7911 0.9241 0.4151 0.089 Uiso 1 1 calc R . . . .
H10D H 0.6872 0.9361 0.3891 0.089 Uiso 1 1 calc R . . . .
C11' C 0.5948(4) 0.8541(3) 0.45399(6) 0.0650(7) Uani 1 1 d . . . . .
C12' C 0.4760(5) 0.8993(4) 0.46868(8) 0.0911(11) Uani 1 1 d . . . . .
H12' H 0.3911 0.9223 0.4592 0.109 Uiso 1 1 calc R . . . .
C13' C 0.4821(7) 0.9106(5) 0.49747(10) 0.1175(17) Uani 1 1 d . . . . .
H13' H 0.4016 0.9425 0.5071 0.141 Uiso 1 1 calc R . . . .
C14' C 0.6041(7) 0.8758(4) 0.51166(9) 0.1068(14) Uani 1 1 d . . . . .
H14' H 0.6071 0.8830 0.5310 0.128 Uiso 1 1 calc R . . . .
C15' C 0.7217(7) 0.8306(5) 0.49756(9) 0.1111(15) Uani 1 1 d . . . . .
H15' H 0.8053 0.8058 0.5072 0.133 Uiso 1 1 calc R . . . .
C16' C 0.7179(5) 0.8209(4) 0.46877(8) 0.0929(11) Uani 1 1 d . . . . .
H16' H 0.8001 0.7915 0.4593 0.112 Uiso 1 1 calc R . . . .
C17' C 0.6389(4) 0.6661(3) 0.35804(7) 0.0716(8) Uani 1 1 d . . . . .
H17' H 0.7150 0.6079 0.3595 0.086 Uiso 1 1 calc R . . . .
C18' C 0.5750(5) 0.7055(3) 0.33409(7) 0.0816(9) Uani 1 1 d . . . . .
H18' H 0.5976 0.6801 0.3160 0.098 Uiso 1 1 calc R . . . .
C19' C 0.4690(4) 0.7916(3) 0.34226(7) 0.0709(7) Uani 1 1 d . . . . .
C20' C 0.4939(5) 0.4189(3) 0.44686(9) 0.0919(11) Uani 1 1 d . . . . .
H20C H 0.5153 0.3430 0.4363 0.110 Uiso 1 1 calc R . . . .
H20D H 0.3884 0.4314 0.4465 0.110 Uiso 1 1 calc R . . . .
C21' C 0.5411(5) 0.3982(3) 0.47661(8) 0.0874(10) Uani 1 1 d . . . . .
C22' C 0.5586(6) 0.4965(4) 0.49469(10) 0.1059(13) Uani 1 1 d . . . . .
H22' H 0.5434 0.5786 0.4884 0.127 Uiso 1 1 calc R . . . .
C23' C 0.5986(7) 0.4764(7) 0.52222(11) 0.1293(19) Uani 1 1 d . . . . .
H23' H 0.6101 0.5444 0.5343 0.155 Uiso 1 1 calc R . . . .
C24' C 0.6211(9) 0.3554(8) 0.53138(12) 0.152(3) Uani 1 1 d . . . . .
H24' H 0.6454 0.3405 0.5499 0.183 Uiso 1 1 calc R . . . .
C25' C 0.6080(12) 0.2591(7) 0.51369(13) 0.172(3) Uani 1 1 d . . . . .
H25' H 0.6278 0.1774 0.5198 0.206 Uiso 1 1 calc R . . . .
C26' C 0.5654(8) 0.2791(4) 0.48641(10) 0.133(2) Uani 1 1 d . . . . .
H26' H 0.5531 0.2103 0.4746 0.159 Uiso 1 1 calc R . . . .
N1' N 0.5641(3) 0.5259(2) 0.43323(6) 0.0703(6) Uani 1 1 d . . . . .
N2' N 0.5724(3) 0.7263(2) 0.37926(5) 0.0639(6) Uani 1 1 d . . . . .
N3' N 0.4635(3) 0.8036(2) 0.36954(5) 0.0685(6) Uani 1 1 d . . . . .
N4' N 0.6535(4) 1.0745(3) 0.41760(7) 0.0852(9) Uani 1 1 d . . . . .
O1' O 0.3584(3) 0.6433(3) 0.42363(7) 0.0920(8) Uani 1 1 d . . . . .
O2' O 0.5288(4) 1.1105(3) 0.41467(7) 0.1104(10) Uani 1 1 d . . . . .
O3' O 0.7499(5) 1.1389(3) 0.42709(9) 0.1333(14) Uani 1 1 d . . . . .
O4' O 0.3809(4) 0.8569(3) 0.32490(5) 0.0937(8) Uani 1 1 d . . . . .
H4'A H 0.3412 0.9145 0.3335 0.141 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C6 C1 C2 118.5(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 N1 127.8(4) . . ?
C6 C5 N1 110.7(3) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 C7 131.7(3) . . ?
C5 C6 C7 108.1(3) . . ?
C6 C7 C8 101.6(3) . . ?
C6 C7 C9 118.7(3) . . ?
C9 C7 C8 107.6(2) . . ?
N2 C7 C6 110.1(2) . . ?
N2 C7 C8 107.8(2) . . ?
N2 C7 C9 110.2(2) . . ?
N1 C8 C7 108.2(3) . . ?
O1 C8 C7 125.4(3) . . ?
O1 C8 N1 126.4(3) . . ?
C7 C9 H9 106.3 . . ?
C10 C9 C7 111.5(2) . . ?
C10 C9 H9 106.3 . . ?
C11 C9 C7 113.0(2) . . ?
C11 C9 H9 106.3 . . ?
C11 C9 C10 112.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N4 C10 C9 110.7(3) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C12 C11 C9 119.0(3) . . ?
C12 C11 C16 118.6(3) . . ?
C16 C11 C9 122.3(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N3 C17 C18 111.9(3) . . ?
N3 C17 O4 122.8(3) . . ?
O4 C17 C18 125.3(3) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 C17 105.3(3) . . ?
C19 C18 H18 127.4 . . ?
C18 C19 H19 126.3 . . ?
N2 C19 C18 107.3(3) . . ?
N2 C19 H19 126.3 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
N1 C20 H20A 109.0 . . ?
N1 C20 H20B 109.0 . . ?
N1 C20 C21 112.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C26 C21 C20 121.3(3) . . ?
C26 C21 C22 117.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C5 N1 C20 125.0(3) . . ?
C8 N1 C5 111.2(3) . . ?
C8 N1 C20 123.7(3) . . ?
C19 N2 C7 129.1(3) . . ?
C19 N2 N3 111.3(3) . . ?
N3 N2 C7 119.4(2) . . ?
C17 N3 N2 104.2(3) . . ?
O2 N4 C10 118.0(3) . . ?
O2 N4 O3 123.7(4) . . ?
O3 N4 C10 118.2(3) . . ?
C17 O4 H4A 109.5 . . ?
C2' C1' H1' 120.3 . . ?
C6' C1' H1' 120.3 . . ?
C6' C1' C2' 119.4(3) . . ?
C1' C2' H2' 120.0 . . ?
C1' C2' C3' 119.9(3) . . ?
C3' C2' H2' 120.0 . . ?
C2' C3' H3' 119.1 . . ?
C4' C3' C2' 121.8(3) . . ?
C4' C3' H3' 119.1 . . ?
C3' C4' H4' 121.2 . . ?
C3' C4' C5' 117.5(3) . . ?
C5' C4' H4' 121.2 . . ?
C4' C5' C6' 121.7(3) . . ?
C4' C5' N1' 127.9(3) . . ?
C6' C5' N1' 110.3(3) . . ?
C1' C6' C5' 119.7(3) . . ?
C1' C6' C7' 131.7(3) . . ?
C5' C6' C7' 108.6(3) . . ?
C6' C7' C8' 102.0(2) . . ?
C6' C7' C9' 117.8(3) . . ?
C9' C7' C8' 108.4(2) . . ?
N2' C7' C6' 110.3(2) . . ?
N2' C7' C8' 109.1(2) . . ?
N2' C7' C9' 108.9(2) . . ?
N1' C8' C7' 107.6(3) . . ?
O1' C8' C7' 125.3(3) . . ?
O1' C8' N1' 127.1(3) . . ?
C7' C9' H9' 106.6 . . ?
C10' C9' C7' 110.3(2) . . ?
C10' C9' H9' 106.6 . . ?
C11' C9' C7' 115.1(2) . . ?
C11' C9' H9' 106.6 . . ?
C11' C9' C10' 111.2(3) . . ?
C9' C10' H10C 109.7 . . ?
C9' C10' H10D 109.7 . . ?
H10C C10' H10D 108.2 . . ?
N4' C10' C9' 109.8(3) . . ?
N4' C10' H10C 109.7 . . ?
N4' C10' H10D 109.7 . . ?
C12' C11' C9' 118.2(3) . . ?
C16' C11' C9' 124.0(3) . . ?
C16' C11' C12' 117.8(3) . . ?
C11' C12' H12' 119.7 . . ?
C11' C12' C13' 120.6(4) . . ?
C13' C12' H12' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C14' C13' C12' 120.7(5) . . ?
C14' C13' H13' 119.7 . . ?
C13' C14' H14' 120.2 . . ?
C13' C14' C15' 119.5(4) . . ?
C15' C14' H14' 120.2 . . ?
C14' C15' H15' 119.8 . . ?
C14' C15' C16' 120.3(5) . . ?
C16' C15' H15' 119.8 . . ?
C11' C16' C15' 121.1(4) . . ?
C11' C16' H16' 119.4 . . ?
C15' C16' H16' 119.4 . . ?
C18' C17' H17' 126.2 . . ?
N2' C17' H17' 126.2 . . ?
N2' C17' C18' 107.7(3) . . ?
C17' C18' H18' 127.4 . . ?
C17' C18' C19' 105.2(3) . . ?
C19' C18' H18' 127.4 . . ?
N3' C19' C18' 111.8(3) . . ?
N3' C19' O4' 122.9(3) . . ?
O4' C19' C18' 125.3(3) . . ?
H20C C20' H20D 107.6 . . ?
C21' C20' H20C 108.7 . . ?
C21' C20' H20D 108.7 . . ?
N1' C20' H20C 108.7 . . ?
N1' C20' H20D 108.7 . . ?
N1' C20' C21' 114.4(3) . . ?
C22' C21' C20' 121.7(4) . . ?
C26' C21' C20' 120.5(4) . . ?
C26' C21' C22' 117.8(4) . . ?
C21' C22' H22' 119.3 . . ?
C21' C22' C23' 121.4(5) . . ?
C23' C22' H22' 119.3 . . ?
C22' C23' H23' 120.4 . . ?
C24' C23' C22' 119.2(6) . . ?
C24' C23' H23' 120.4 . . ?
C23' C24' H24' 120.1 . . ?
C25' C24' C23' 119.8(6) . . ?
C25' C24' H24' 120.1 . . ?
C24' C25' H25' 119.6 . . ?
C24' C25' C26' 120.8(6) . . ?
C26' C25' H25' 119.6 . . ?
C21' C26' C25' 120.9(5) . . ?
C21' C26' H26' 119.5 . . ?
C25' C26' H26' 119.5 . . ?
C5' N1' C20' 124.9(3) . . ?
C8' N1' C5' 111.5(3) . . ?
C8' N1' C20' 123.5(3) . . ?
C17' N2' C7' 128.9(3) . . ?
C17' N2' N3' 110.6(3) . . ?
N3' N2' C7' 120.6(2) . . ?
C19' N3' N2' 104.7(3) . . ?
O2' N4' C10' 118.9(3) . . ?
O3' N4' C10' 117.5(4) . . ?
O3' N4' O2' 123.7(4) . . ?
C19' O4' H4'A 109.5 . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.394(6) . ?
C1 C6 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 C6 1.397(5) . ?
C5 N1 1.398(5) . ?
C6 C7 1.520(4) . ?
C7 C8 1.558(4) . ?
C7 C9 1.548(4) . ?
C7 N2 1.475(3) . ?
C8 N1 1.363(4) . ?
C8 O1 1.207(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.527(4) . ?
C9 C11 1.521(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N4 1.493(5) . ?
C11 C12 1.379(4) . ?
C11 C16 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 N3 1.326(4) . ?
C17 O4 1.338(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(5) . ?
C19 H19 0.9300 . ?
C19 N2 1.346(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.518(5) . ?
C20 N1 1.453(4) . ?
C21 C22 1.380(5) . ?
C21 C26 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(5) . ?
C26 H26 0.9300 . ?
N2 N3 1.368(3) . ?
N4 O2 1.206(4) . ?
N4 O3 1.207(4) . ?
O4 H4A 0.8200 . ?
C1' H1' 0.9300 . ?
C1' C2' 1.382(5) . ?
C1' C6' 1.380(4) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.385(6) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.373(6) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.386(5) . ?
C5' C6' 1.387(4) . ?
C5' N1' 1.406(4) . ?
C6' C7' 1.510(4) . ?
C7' C8' 1.561(4) . ?
C7' C9' 1.551(4) . ?
C7' N2' 1.471(4) . ?
C8' N1' 1.359(4) . ?
C8' O1' 1.204(4) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.527(4) . ?
C9' C11' 1.516(4) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C10' N4' 1.485(4) . ?
C11' C12' 1.377(5) . ?
C11' C16' 1.372(5) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.389(6) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.355(8) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.355(7) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.387(6) . ?
C16' H16' 0.9300 . ?
C17' H17' 0.9300 . ?
C17' C18' 1.355(5) . ?
C17' N2' 1.346(4) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.385(5) . ?
C19' N3' 1.317(4) . ?
C19' O4' 1.348(4) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C20' C21' 1.508(6) . ?
C20' N1' 1.456(4) . ?
C21' C22' 1.364(6) . ?
C21' C26' 1.364(6) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.388(7) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.370(9) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.332(9) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.383(8) . ?
C26' H26' 0.9300 . ?
N2' N3' 1.368(4) . ?
N4' O2' 1.207(5) . ?
N4' O3' 1.201(5) . ?
O4' H4'A 0.8200 . ?
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
O4 H4A N3' 0.82 1.98 2.796(4) 175.8 1_545
O4' H4'A N3 0.82 2.05 2.867(4) 172.8 1_565
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
C1 C2 C3 C4 -2.2(8) . . . . ?
C1 C6 C7 C8 -179.1(4) . . . . ?
C1 C6 C7 C9 -61.4(5) . . . . ?
C1 C6 C7 N2 66.9(5) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
C2 C1 C6 C7 -177.0(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C4 C5 N1 C8 -179.9(4) . . . . ?
C4 C5 N1 C20 3.5(6) . . . . ?
C5 C6 C7 C8 4.4(3) . . . . ?
C5 C6 C7 C9 122.1(3) . . . . ?
C5 C6 C7 N2 -109.6(3) . . . . ?
C6 C1 C2 C3 2.0(7) . . . . ?
C6 C5 N1 C8 -0.4(4) . . . . ?
C6 C5 N1 C20 -177.0(3) . . . . ?
C6 C7 C8 N1 -4.7(3) . . . . ?
C6 C7 C8 O1 174.9(3) . . . . ?
C6 C7 C9 C10 67.5(3) . . . . ?
C6 C7 C9 C11 -60.8(3) . . . . ?
C6 C7 N2 C19 6.3(5) . . . . ?
C6 C7 N2 N3 -179.6(3) . . . . ?
C7 C8 N1 C5 3.4(3) . . . . ?
C7 C8 N1 C20 180.0(3) . . . . ?
C7 C9 C10 N4 168.2(2) . . . . ?
C7 C9 C11 C12 -106.7(3) . . . . ?
C7 C9 C11 C16 73.9(4) . . . . ?
C7 N2 N3 C17 -177.4(3) . . . . ?
C8 C7 C9 C10 -178.0(2) . . . . ?
C8 C7 C9 C11 53.7(3) . . . . ?
C8 C7 N2 C19 -103.7(4) . . . . ?
C8 C7 N2 N3 70.4(3) . . . . ?
C9 C7 C8 N1 -130.2(2) . . . . ?
C9 C7 C8 O1 49.4(4) . . . . ?
C9 C7 N2 C19 139.1(3) . . . . ?
C9 C7 N2 N3 -46.8(4) . . . . ?
C9 C10 N4 O2 136.1(4) . . . . ?
C9 C10 N4 O3 -46.9(4) . . . . ?
C9 C11 C12 C13 -179.7(3) . . . . ?
C9 C11 C16 C15 178.9(3) . . . . ?
C10 C9 C11 C12 125.7(3) . . . . ?
C10 C9 C11 C16 -53.8(4) . . . . ?
C11 C9 C10 N4 -63.4(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
C17 C18 C19 N2 -1.7(5) . . . . ?
C18 C17 N3 N2 1.2(4) . . . . ?
C18 C19 N2 C7 177.1(3) . . . . ?
C18 C19 N2 N3 2.6(4) . . . . ?
C19 N2 N3 C17 -2.3(4) . . . . ?
C20 C21 C22 C23 -176.8(4) . . . . ?
C20 C21 C26 C25 177.0(4) . . . . ?
C21 C20 N1 C5 69.6(4) . . . . ?
C21 C20 N1 C8 -106.6(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
N1 C5 C6 C1 -179.7(3) . . . . ?
N1 C5 C6 C7 -2.8(4) . . . . ?
N1 C20 C21 C22 -143.6(4) . . . . ?
N1 C20 C21 C26 38.7(5) . . . . ?
N2 C7 C8 N1 111.0(3) . . . . ?
N2 C7 C8 O1 -69.4(4) . . . . ?
N2 C7 C9 C10 -60.8(3) . . . . ?
N2 C7 C9 C11 171.0(2) . . . . ?
N3 C17 C18 C19 0.3(5) . . . . ?
O1 C8 N1 C5 -176.2(3) . . . . ?
O1 C8 N1 C20 0.5(5) . . . . ?
O4 C17 C18 C19 -179.2(4) . . . . ?
O4 C17 N3 N2 -179.3(3) . . . . ?
C1' C2' C3' C4' -1.4(5) . . . . ?
C1' C6' C7' C8' 178.0(3) . . . . ?
C1' C6' C7' C9' -63.5(4) . . . . ?
C1' C6' C7' N2' 62.3(4) . . . . ?
C2' C1' C6' C5' -0.4(4) . . . . ?
C2' C1' C6' C7' -177.0(3) . . . . ?
C2' C3' C4' C5' 0.5(5) . . . . ?
C3' C4' C5' C6' 0.4(5) . . . . ?
C3' C4' C5' N1' 178.6(3) . . . . ?
C4' C5' C6' C1' -0.4(4) . . . . ?
C4' C5' C6' C7' 176.9(3) . . . . ?
C4' C5' N1' C8' -176.9(3) . . . . ?
C4' C5' N1' C20' 0.5(5) . . . . ?
C5' C6' C7' C8' 1.1(3) . . . . ?
C5' C6' C7' C9' 119.6(3) . . . . ?
C5' C6' C7' N2' -114.6(3) . . . . ?
C6' C1' C2' C3' 1.3(5) . . . . ?
C6' C5' N1' C8' 1.6(4) . . . . ?
C6' C5' N1' C20' 178.9(3) . . . . ?
C6' C7' C8' N1' -0.2(3) . . . . ?
C6' C7' C8' O1' -178.9(3) . . . . ?
C6' C7' C9' C10' 66.3(3) . . . . ?
C6' C7' C9' C11' -60.5(3) . . . . ?
C6' C7' N2' C17' 11.7(4) . . . . ?
C6' C7' N2' N3' -168.4(2) . . . . ?
C7' C8' N1' C5' -0.8(4) . . . . ?
C7' C8' N1' C20' -178.1(3) . . . . ?
C7' C9' C10' N4' 168.4(3) . . . . ?
C7' C9' C11' C12' -120.7(3) . . . . ?
C7' C9' C11' C16' 62.7(4) . . . . ?
C7' N2' N3' C19' 178.2(3) . . . . ?
C8' C7' C9' C10' -178.7(3) . . . . ?
C8' C7' C9' C11' 54.5(3) . . . . ?
C8' C7' N2' C17' -99.5(3) . . . . ?
C8' C7' N2' N3' 80.4(3) . . . . ?
C9' C7' C8' N1' -125.2(3) . . . . ?
C9' C7' C8' O1' 56.2(4) . . . . ?
C9' C7' N2' C17' 142.4(3) . . . . ?
C9' C7' N2' N3' -37.7(3) . . . . ?
C9' C10' N4' O2' -51.5(5) . . . . ?
C9' C10' N4' O3' 128.3(4) . . . . ?
C9' C11' C12' C13' -176.7(4) . . . . ?
C9' C11' C16' C15' 177.7(4) . . . . ?
C10' C9' C11' C12' 112.9(3) . . . . ?
C10' C9' C11' C16' -63.7(4) . . . . ?
C11' C9' C10' N4' -62.5(4) . . . . ?
C11' C12' C13' C14' -0.9(8) . . . . ?
C12' C11' C16' C15' 1.1(6) . . . . ?
C12' C13' C14' C15' 0.6(8) . . . . ?
C13' C14' C15' C16' 0.6(8) . . . . ?
C14' C15' C16' C11' -1.5(7) . . . . ?
C16' C11' C12' C13' 0.1(6) . . . . ?
C17' C18' C19' N3' -1.5(4) . . . . ?
C17' C18' C19' O4' 178.3(3) . . . . ?
C17' N2' N3' C19' -1.9(3) . . . . ?
C18' C17' N2' C7' -179.1(3) . . . . ?
C18' C17' N2' N3' 1.0(4) . . . . ?
C18' C19' N3' N2' 2.1(4) . . . . ?
C20' C21' C22' C23' 178.4(5) . . . . ?
C20' C21' C26' C25' -179.7(7) . . . . ?
C21' C20' N1' C5' 63.7(5) . . . . ?
C21' C20' N1' C8' -119.3(4) . . . . ?
C21' C22' C23' C24' 0.1(10) . . . . ?
C22' C21' C26' C25' -0.7(10) . . . . ?
C22' C23' C24' C25' 1.7(12) . . . . ?
C23' C24' C25' C26' -3.0(15) . . . . ?
C24' C25' C26' C21' 2.5(14) . . . . ?
C26' C21' C22' C23' -0.5(8) . . . . ?
N1' C5' C6' C1' -179.0(3) . . . . ?
N1' C5' C6' C7' -1.7(3) . . . . ?
N1' C20' C21' C22' 42.0(6) . . . . ?
N1' C20' C21' C26' -139.1(5) . . . . ?
N2' C7' C8' N1' 116.4(3) . . . . ?
N2' C7' C8' O1' -62.3(4) . . . . ?
N2' C7' C9' C10' -60.1(3) . . . . ?
N2' C7' C9' C11' 173.0(3) . . . . ?
N2' C17' C18' C19' 0.3(4) . . . . ?
O1' C8' N1' C5' 177.8(4) . . . . ?
O1' C8' N1' C20' 0.5(6) . . . . ?
O4' C19' N3' N2' -177.8(3) . . . . ?
