#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2005-04-07 at 11:35:50
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf130 dreduc sortav struct
 
 
data_ljf130
 
_audit_creation_date                    2005-04-07T11:35:50-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.3
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C44 H56 N8 O8'
_chemical_formula_sum                   'C44 H56 N8 O8'
_chemical_formula_weight                824.97
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/a'
_symmetry_space_group_name_Hall         '-P 2yab'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
 
_cell_length_a                          11.0274(5)
_cell_length_b                          8.9869(5)
_cell_length_c                          21.2550(8)
_cell_angle_alpha                       90
_cell_angle_beta                        91.304(3)
_cell_angle_gamma                       90
_cell_volume                            2105.87(17)
_cell_formula_units_Z                   2
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           4414
_cell_measurement_theta_min             2.1
_cell_measurement_theta_max             26.373
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.48
_exptl_crystal_size_mid                 0.41
_exptl_crystal_size_min                 0.13
_exptl_crystal_density_diffrn           1.301
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    880
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 -2 0 0.16
-1 1 0 0.152
-1 0 0 0.242
-1 -1 0 0.291
1 1 0 0.211
0 1 0 0.163
0 0 1 0.062
0 0 -1 0.066
0 -1 0 0.251
1 0 0 0.241
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.091
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_correction_T_min         0.798
_exptl_absorpt_correction_T_max         1.000
_exptl_absorpt_process_details
;
  Scaling and empirical absorption correction by SADABS
;
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        9
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.533274E-1
_diffrn_orient_matrix_ub_12             0.280659E-1
_diffrn_orient_matrix_ub_13             -0.367907E-1
_diffrn_orient_matrix_ub_21             0.283205E-1
_diffrn_orient_matrix_ub_22             0.105406
_diffrn_orient_matrix_ub_23             0.37238E-2
_diffrn_orient_matrix_ub_31             0.676894E-1
_diffrn_orient_matrix_ub_32             -0.219898E-1
_diffrn_orient_matrix_ub_33             -0.29107E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0758
_diffrn_reflns_av_unetI/netI            0.0824
_diffrn_reflns_number                   21957
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              11
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.46
_diffrn_reflns_theta_max                26.45
_diffrn_reflns_theta_full               26.45
_diffrn_measured_fraction_theta_full
                                        0.998
_diffrn_measured_fraction_theta_max
                                        0.998
_reflns_number_total                    4331
_reflns_number_gt                       2631
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            SHELXL
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.029(3)
_refine_ls_number_reflns                4331
_refine_ls_number_parameters            280
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1194
_refine_ls_R_factor_gt                  0.0589
_refine_ls_wR_factor_ref                0.1376
_refine_ls_wR_factor_gt                 0.1213
_refine_ls_goodness_of_fit_ref          1.056
_refine_ls_restrained_S_all             1.056
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.31
_refine_diff_density_min                -0.323
_refine_diff_density_rms                0.105
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
C2 C 0.63273(19) 1.0921(3) 0.56085(9) 0.0310(6) Uani 1 1 d . . .
H2A H 0.7146 1.135 0.568 0.037 Uiso 1 1 calc R . .
H2B H 0.6205 1.0769 0.515 0.037 Uiso 1 1 calc R . .
C3 C 0.62519(19) 0.9431(2) 0.59426(9) 0.0306(6) Uani 1 1 d . . .
H3A H 0.7049 0.8928 0.5928 0.037 Uiso 1 1 calc R . .
H3B H 0.6062 0.9599 0.639 0.037 Uiso 1 1 calc R . .
C5 C 0.5853(2) 0.7609(2) 0.51383(10) 0.0319(6) Uani 1 1 d . . .
H5A H 0.6332 0.6779 0.5323 0.038 Uiso 1 1 calc R . .
H5B H 0.6424 0.8265 0.4916 0.038 Uiso 1 1 calc R . .
C6 C 0.4954(2) 0.6966(3) 0.46546(9) 0.0340(6) Uani 1 1 d . . .
H6A H 0.5326 0.6089 0.4453 0.041 Uiso 1 1 calc R . .
H6B H 0.4223 0.6623 0.4874 0.041 Uiso 1 1 calc R . .
C11 C 0.4123(2) 0.7254(3) 0.36018(10) 0.0389(6) Uani 1 1 d . . .
H11A H 0.3655 0.7974 0.334 0.047 Uiso 1 1 calc R . .
H11B H 0.3553 0.647 0.3735 0.047 Uiso 1 1 calc R . .
C12 C 0.5070(2) 0.6549(3) 0.32008(10) 0.0412(7) Uani 1 1 d . . .
H12A H 0.5641 0.5961 0.3467 0.049 Uiso 1 1 calc R . .
H12B H 0.4681 0.5873 0.2889 0.049 Uiso 1 1 calc R . .
C13 C 0.6235(2) 0.7301(3) 0.23379(9) 0.0297(5) Uani 1 1 d . . .
C41 C 0.4792(2) 0.7463(2) 0.61138(10) 0.0291(5) Uani 1 1 d . . .
H41A H 0.5445 0.7037 0.6385 0.035 Uiso 1 1 calc R . .
H41B H 0.4375 0.6633 0.5892 0.035 Uiso 1 1 calc R . .
C42 C 0.3894(2) 0.8276(3) 0.65189(10) 0.0309(6) Uani 1 1 d . . .
H42A H 0.4306 0.9056 0.6773 0.037 Uiso 1 1 calc R . .
H42B H 0.3248 0.8744 0.6255 0.037 Uiso 1 1 calc R . .
C43 C 0.24865(19) 0.7584(3) 0.72947(9) 0.0261(5) Uani 1 1 d . . .
C111 C 0.72841(19) 0.8458(2) 0.14571(9) 0.0281(5) Uani 1 1 d . . .
C112 C 0.8298(2) 0.9309(3) 0.13415(10) 0.0339(6) Uani 1 1 d . . .
H112 H 0.8714 0.979 0.1681 0.041 Uiso 1 1 calc R . .
C113 C 0.8712(2) 0.9466(3) 0.07376(10) 0.0394(6) Uani 1 1 d . . .
H113 H 0.9397 1.0074 0.0662 0.047 Uiso 1 1 calc R . .
C114 C 0.8133(2) 0.8742(3) 0.02441(10) 0.0416(6) Uani 1 1 d . . .
H114 H 0.8418 0.8849 -0.0172 0.05 Uiso 1 1 calc R . .
C115 C 0.7139(2) 0.7861(3) 0.03581(10) 0.0400(6) Uani 1 1 d . . .
H115 H 0.6749 0.7348 0.0019 0.048 Uiso 1 1 calc R . .
C116 C 0.6700(2) 0.7715(2) 0.09609(10) 0.0335(6) Uani 1 1 d . . .
H116 H 0.6009 0.7115 0.1035 0.04 Uiso 1 1 calc R . .
C411 C 0.12410(19) 0.6431(2) 0.81203(9) 0.0259(5) Uani 1 1 d . . .
C412 C 0.13726(19) 0.5366(3) 0.85925(9) 0.0308(5) Uani 1 1 d . . .
H412 H 0.2038 0.4694 0.8589 0.037 Uiso 1 1 calc R . .
C413 C 0.0536(2) 0.5285(3) 0.90657(10) 0.0343(6) Uani 1 1 d . . .
H413 H 0.0628 0.4556 0.9387 0.041 Uiso 1 1 calc R . .
C414 C -0.0432(2) 0.6259(3) 0.90743(10) 0.0344(6) Uani 1 1 d . . .
H414 H -0.1009 0.6199 0.9398 0.041 Uiso 1 1 calc R . .
C415 C -0.0552(2) 0.7320(3) 0.86075(10) 0.0334(6) Uani 1 1 d . . .
H415 H -0.121 0.8003 0.8617 0.04 Uiso 1 1 calc R . .
C416 C 0.02723(19) 0.7408(2) 0.81235(10) 0.0299(6) Uani 1 1 d . . .
H416 H 0.0172 0.8129 0.78 0.036 Uiso 1 1 calc R . .
N1 N 0.45878(16) 0.8030(2) 0.41657(8) 0.0300(5) Uani 1 1 d . . .
N4 N 0.53184(15) 0.8461(2) 0.56542(7) 0.0275(5) Uani 1 1 d . . .
N11 N 0.68314(19) 0.8443(2) 0.20728(9) 0.0349(5) Uani 1 1 d . . .
N41 N 0.21143(17) 0.6416(2) 0.76408(8) 0.0287(5) Uani 1 1 d . . .
O11 O 0.57208(15) 0.77257(17) 0.28788(7) 0.0396(4) Uani 1 1 d . . .
O12 O 0.61676(13) 0.60425(17) 0.21280(7) 0.0339(4) Uani 1 1 d . . .
O41 O 0.33935(13) 0.71406(16) 0.69197(6) 0.0283(4) Uani 1 1 d . . .
O43 O 0.20802(13) 0.88405(18) 0.72966(6) 0.0323(4) Uani 1 1 d . . .
H11 H 0.697(2) 0.924(3) 0.2287(11) 0.048(8) Uiso 1 1 d . . .
H41 H 0.262(2) 0.567(3) 0.7653(10) 0.047(8) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C2 N1 1.469(3) 3_676 ?
C2 C3 1.519(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.472(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 N4 1.472(3) . ?
C5 C6 1.525(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N1 1.462(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C11 N1 1.469(3) . ?
C11 C12 1.503(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O11 1.457(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O12 1.218(2) . ?
C13 O11 1.349(2) . ?
C13 N11 1.349(3) . ?
C41 N4 1.456(3) . ?
C41 C42 1.514(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 O41 1.446(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 O43 1.215(3) . ?
C43 N41 1.351(3) . ?
C43 O41 1.353(2) . ?
C111 C112 1.381(3) . ?
C111 C116 1.393(3) . ?
C111 N11 1.411(3) . ?
C112 C113 1.379(3) . ?
C112 H112 0.95 . ?
C113 C114 1.379(3) . ?
C113 H113 0.95 . ?
C114 C115 1.378(3) . ?
C114 H114 0.95 . ?
C115 C116 1.386(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C411 C416 1.383(3) . ?
C411 C412 1.392(3) . ?
C411 N41 1.418(3) . ?
C412 C413 1.382(3) . ?
C412 H412 0.95 . ?
C413 C414 1.381(3) . ?
C413 H413 0.95 . ?
C414 C415 1.381(3) . ?
C414 H414 0.95 . ?
C415 C416 1.391(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
N1 C2 1.469(3) 3_676 ?
N11 H11 0.86(3) . ?
N41 H41 0.87(2) . ?
 
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
N1 C2 C3 111.56(18) 3_676 . ?
N1 C2 H2A 109.3 3_676 . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 3_676 . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108 . . ?
N4 C3 C2 111.90(16) . . ?
N4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C5 C6 115.72(18) . . ?
N4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
N1 C6 C5 113.37(19) . . ?
N1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C11 C12 115.37(19) . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O11 C12 C11 108.5(2) . . ?
O11 C12 H12A 110 . . ?
C11 C12 H12A 110 . . ?
O11 C12 H12B 110 . . ?
C11 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
O12 C13 O11 123.5(2) . . ?
O12 C13 N11 125.4(2) . . ?
O11 C13 N11 111.06(19) . . ?
N4 C41 C42 111.13(18) . . ?
N4 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
N4 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
O41 C42 C41 104.95(17) . . ?
O41 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O41 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
O43 C43 N41 127.1(2) . . ?
O43 C43 O41 123.6(2) . . ?
N41 C43 O41 109.27(19) . . ?
C112 C111 C116 119.5(2) . . ?
C112 C111 N11 118.4(2) . . ?
C116 C111 N11 122.0(2) . . ?
C113 C112 C111 120.6(2) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.6(2) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.8(2) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C111 119.3(2) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
C416 C411 C412 120.1(2) . . ?
C416 C411 N41 123.14(19) . . ?
C412 C411 N41 116.7(2) . . ?
C413 C412 C411 120.0(2) . . ?
C413 C412 H412 120 . . ?
C411 C412 H412 120 . . ?
C414 C413 C412 120.4(2) . . ?
C414 C413 H413 119.8 . . ?
C412 C413 H413 119.8 . . ?
C413 C414 C415 119.3(2) . . ?
C413 C414 H414 120.3 . . ?
C415 C414 H414 120.3 . . ?
C414 C415 C416 121.1(2) . . ?
C414 C415 H415 119.4 . . ?
C416 C415 H415 119.4 . . ?
C411 C416 C415 119.0(2) . . ?
C411 C416 H416 120.5 . . ?
C415 C416 H416 120.5 . . ?
C6 N1 C11 110.82(18) . . ?
C6 N1 C2 111.59(16) . 3_676 ?
C11 N1 C2 109.96(17) . 3_676 ?
C41 N4 C5 110.64(17) . . ?
C41 N4 C3 111.79(15) . . ?
C5 N4 C3 109.28(16) . . ?
C13 N11 C111 125.5(2) . . ?
C13 N11 H11 119.6(16) . . ?
C111 N11 H11 114.9(16) . . ?
C43 N41 C411 127.1(2) . . ?
C43 N41 H41 114.4(16) . . ?
C411 N41 H41 115.4(16) . . ?
C13 O11 C12 114.59(17) . . ?
C43 O41 C42 115.88(17) . . ?
 
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
N1 C2 C3 N4 83.4(2) 3_676 . . . ?
N4 C5 C6 N1 83.6(2) . . . . ?
N1 C11 C12 O11 -72.1(2) . . . . ?
N4 C41 C42 O41 176.44(15) . . . . ?
C116 C111 C112 C113 2.1(3) . . . . ?
N11 C111 C112 C113 -174.2(2) . . . . ?
C111 C112 C113 C114 -1.7(4) . . . . ?
C112 C113 C114 C115 0.0(4) . . . . ?
C113 C114 C115 C116 1.1(4) . . . . ?
C114 C115 C116 C111 -0.7(3) . . . . ?
C112 C111 C116 C115 -0.9(3) . . . . ?
N11 C111 C116 C115 175.3(2) . . . . ?
C416 C411 C412 C413 -0.1(3) . . . . ?
N41 C411 C412 C413 -178.16(19) . . . . ?
C411 C412 C413 C414 -0.1(3) . . . . ?
C412 C413 C414 C415 -0.4(3) . . . . ?
C413 C414 C415 C416 1.1(3) . . . . ?
C412 C411 C416 C415 0.8(3) . . . . ?
N41 C411 C416 C415 178.73(19) . . . . ?
C414 C415 C416 C411 -1.3(3) . . . . ?
C5 C6 N1 C11 158.47(18) . . . . ?
C5 C6 N1 C2 -78.6(2) . . . 3_676 ?
C12 C11 N1 C6 -75.7(2) . . . . ?
C12 C11 N1 C2 160.5(2) . . . 3_676 ?
C42 C41 N4 C5 -161.06(17) . . . . ?
C42 C41 N4 C3 76.9(2) . . . . ?
C6 C5 N4 C41 76.5(2) . . . . ?
C6 C5 N4 C3 -160.00(18) . . . . ?
C2 C3 N4 C41 -149.80(18) . . . . ?
C2 C3 N4 C5 87.4(2) . . . . ?
O12 C13 N11 C111 12.5(4) . . . . ?
O11 C13 N11 C111 -168.19(19) . . . . ?
C112 C111 N11 C13 -150.6(2) . . . . ?
C116 C111 N11 C13 33.2(3) . . . . ?
O43 C43 N41 C411 -5.9(3) . . . . ?
O41 C43 N41 C411 175.46(17) . . . . ?
C416 C411 N41 C43 30.3(3) . . . . ?
C412 C411 N41 C43 -151.7(2) . . . . ?
O12 C13 O11 C12 0.1(3) . . . . ?
N11 C13 O11 C12 -179.22(18) . . . . ?
C11 C12 O11 C13 -155.05(18) . . . . ?
O43 C43 O41 C42 1.5(3) . . . . ?
N41 C43 O41 C42 -179.84(16) . . . . ?
C41 C42 O41 C43 -174.93(15) . . . . ?
 
