  
data_07mz575_0m 
 _journal_name_full 'UsefulChem'
_journal_year           2007
_journal_volume         ?
_journal_page_first     'http://usefulchem.wikispaces.com/Exp150'
_journal_page_last      ?
loop_
_publ_author_name
 'Matthias Zeller'
 'Khalid Mirza'
 'Jean-Claude Bradley'
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'UC-150D' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C31 H32 N2 O2' 
_chemical_formula_weight          464.59 
  
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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    11.7916(16) 
_cell_length_b                    12.1845(17) 
_cell_length_c                    17.553(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.196(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2511.5(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     3989 
_cell_measurement_theta_min       2.18 
_cell_measurement_theta_max       29.20 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.43 
_exptl_crystal_size_mid           0.41 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.229 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              992 
_exptl_absorpt_coefficient_mu     0.077 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.841 
_exptl_absorpt_correction_T_max   0.988 
_exptl_absorpt_process_details    'Apex2 v2.1-4 (Bruker, 2007)'
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker AXS SMART APEX CCD diffractometer'  
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  . 
_diffrn_standards_interval_time   . 
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             25017 
_diffrn_reflns_av_R_equivalents   0.0470 
_diffrn_reflns_av_sigmaI/netI     0.0425 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              6241 
_reflns_number_gt                 4494 
_reflns_threshold_expression      I>2σ(I) 
  
_computing_data_collection        'Apex2 v2.1-4 (Bruker, 2007)' 
_computing_cell_refinement        'Apex2 v2.1-4' 
_computing_data_reduction         'Apex2 v2.1-4' 
_computing_structure_solution     'SHELXTL 6.14 (Bruker, 2000-2003)' 
_computing_structure_refinement   'SHELXTL 6.14' 
_computing_molecular_graphics     'SHELXTL 6.14' 
_computing_publication_material   'SHELXTL 6.14' 
  
_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)+(0.0548P)²+0.5813P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6241 
_refine_ls_number_parameters      320 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0704 
_refine_ls_R_factor_gt            0.0463 
_refine_ls_wR_factor_ref          0.1228 
_refine_ls_wR_factor_gt           0.1094 
_refine_ls_goodness_of_fit_ref    1.034 
_refine_ls_restrained_S_all       1.034 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 
C1 C 0.70542(12) 0.49320(11) 0.10001(8) 0.0202(3) Uani 1 1 d . . . 
C2 C 0.81699(12) 0.54003(12) 0.13091(8) 0.0234(3) Uani 1 1 d . . . 
H2 H 0.8648 0.4991 0.1651 0.028 Uiso 1 1 calc R . . 
C3 C 0.84893(12) 0.63925(12) 0.11037(8) 0.0248(3) Uani 1 1 d . . . 
H3 H 0.7987 0.6783 0.0766 0.030 Uiso 1 1 calc R . . 
C4 C 0.95900(14) 0.69328(14) 0.13715(9) 0.0323(4) Uani 1 1 d . . . 
H4A H 1.0030 0.6451 0.1715 0.049 Uiso 1 1 calc R . . 
H4B H 0.9441 0.7603 0.1632 0.049 Uiso 1 1 calc R . . 
H4C H 1.0007 0.7092 0.0940 0.049 Uiso 1 1 calc R . . 
C5 C 0.73984(12) 0.33288(12) 0.18816(8) 0.0226(3) Uani 1 1 d . . . 
H5A H 0.6862 0.2957 0.2180 0.027 Uiso 1 1 calc R . . 
H5B H 0.7815 0.3854 0.2215 0.027 Uiso 1 1 calc R . . 
C6 C 0.82322(12) 0.24891(12) 0.16219(8) 0.0234(3) Uani 1 1 d . . . 
C7 C 0.89252(12) 0.26960(13) 0.10375(9) 0.0267(3) Uani 1 1 d . . . 
H7 H 0.8898 0.3377 0.0798 0.032 Uiso 1 1 calc R . . 
C8 C 0.96585(13) 0.18911(14) 0.08097(10) 0.0333(4) Uani 1 1 d . . . 
H8 H 1.0115 0.2035 0.0416 0.040 Uiso 1 1 calc R . . 
C9 C 0.97135(14) 0.08786(15) 0.11646(10) 0.0379(4) Uani 1 1 d . . . 
H9 H 1.0198 0.0339 0.1006 0.045 Uiso 1 1 calc R . . 
C10 C 0.90473(15) 0.06711(14) 0.17541(10) 0.0373(4) Uani 1 1 d . . . 
H10 H 0.9091 -0.0006 0.2000 0.045 Uiso 1 1 calc R . . 
C11 C 0.83119(13) 0.14717(13) 0.19813(9) 0.0298(3) Uani 1 1 d . . . 
H11 H 0.7866 0.1326 0.2380 0.036 Uiso 1 1 calc R . . 
C12 C 0.56587(11) 0.34529(11) 0.09280(8) 0.0188(3) Uani 1 1 d . . . 
H12 H 0.5447 0.3801 0.0432 0.023 Uiso 1 1 calc R . . 
C13 C 0.57902(11) 0.22242(11) 0.08017(8) 0.0194(3) Uani 1 1 d . . . 
C14 C 0.64447(11) 0.18540(11) 0.01893(8) 0.0194(3) Uani 1 1 d . . . 
C15 C 0.68662(12) 0.25962(12) -0.03333(8) 0.0218(3) Uani 1 1 d . . . 
H15 H 0.6695 0.3339 -0.0300 0.026 Uiso 1 1 calc R . . 
C16 C 0.75264(12) 0.22394(12) -0.08903(8) 0.0239(3) Uani 1 1 d . . . 
H16 H 0.7800 0.2741 -0.1229 0.029 Uiso 1 1 calc R . . 
C17 C 0.77872(12) 0.11300(13) -0.09502(8) 0.0257(3) Uani 1 1 d . . . 
H17 H 0.8243 0.0893 -0.1323 0.031 Uiso 1 1 calc R . . 
C18 C 0.73711(12) 0.03858(12) -0.04589(8) 0.0243(3) Uani 1 1 d . . . 
H18 H 0.7546 -0.0354 -0.0507 0.029 Uiso 1 1 calc R . . 
C19 C 0.66839(11) 0.07163(11) 0.01184(8) 0.0205(3) Uani 1 1 d . . . 
C20 C 0.62282(11) -0.00672(11) 0.06361(8) 0.0207(3) Uani 1 1 d . . . 
C21 C 0.63975(12) -0.12124(12) 0.05927(9) 0.0243(3) Uani 1 1 d . . . 
H21 H 0.6832 -0.1491 0.0221 0.029 Uiso 1 1 calc R . . 
C22 C 0.59358(12) -0.19239(12) 0.10872(9) 0.0254(3) Uani 1 1 d . . . 
H22 H 0.6061 -0.2674 0.1046 0.031 Uiso 1 1 calc R . . 
C23 C 0.52783(12) -0.15271(12) 0.16536(8) 0.0244(3) Uani 1 1 d . . . 
H23 H 0.4969 -0.2010 0.1989 0.029 Uiso 1 1 calc R . . 
C24 C 0.50955(12) -0.04201(12) 0.17093(8) 0.0224(3) Uani 1 1 d . . . 
H24 H 0.4660 -0.0156 0.2086 0.027 Uiso 1 1 calc R . . 
C25 C 0.55573(11) 0.03264(11) 0.12060(8) 0.0200(3) Uani 1 1 d . . . 
C26 C 0.53669(12) 0.14792(11) 0.12735(8) 0.0203(3) Uani 1 1 d . . . 
H26 H 0.4935 0.1728 0.1657 0.024 Uiso 1 1 calc R . . 
C27 C 0.47281(12) 0.37026(11) 0.14608(8) 0.0200(3) Uani 1 1 d . . . 
C28 C 0.26846(12) 0.41773(13) 0.15139(8) 0.0252(3) Uani 1 1 d . . . 
C29 C 0.29147(13) 0.51486(13) 0.20564(9) 0.0294(3) Uani 1 1 d . . . 
H29A H 0.3502 0.4956 0.2448 0.044 Uiso 1 1 calc R . . 
H29B H 0.2231 0.5331 0.2287 0.044 Uiso 1 1 calc R . . 
H29C H 0.3155 0.5769 0.1775 0.044 Uiso 1 1 calc R . . 
C30 C 0.17215(13) 0.44603(15) 0.09041(9) 0.0329(4) Uani 1 1 d . . . 
H30A H 0.1923 0.5102 0.0630 0.049 Uiso 1 1 calc R . . 
H30B H 0.1036 0.4600 0.1145 0.049 Uiso 1 1 calc R . . 
H30C H 0.1600 0.3857 0.0555 0.049 Uiso 1 1 calc R . . 
C31 C 0.23755(14) 0.31439(14) 0.19433(10) 0.0332(4) Uani 1 1 d . . . 
H31A H 0.2215 0.2556 0.1585 0.050 Uiso 1 1 calc R . . 
H31B H 0.1716 0.3285 0.2211 0.050 Uiso 1 1 calc R . . 
H31C H 0.3002 0.2941 0.2303 0.050 Uiso 1 1 calc R . . 
N1 N 0.67564(10) 0.39312(9) 0.12558(7) 0.0204(3) Uani 1 1 d . . . 
N2 N 0.37086(10) 0.39592(10) 0.11060(7) 0.0216(3) Uani 1 1 d . . . 
H2A H 0.3645 0.4000 0.0615 0.026 Uiso 1 1 calc R . . 
O1 O 0.64285(8) 0.54368(8) 0.05144(6) 0.0232(2) Uani 1 1 d . . . 
O2 O 0.49230(8) 0.36348(8) 0.21604(6) 0.0243(2) Uani 1 1 d . . . 
  
  
_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 
C1 O1 1.2391(17) . ? 
C1 N1 1.3566(18) . ? 
C1 C2 1.490(2) . ? 
C2 C3 1.326(2) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.493(2) . ? 
C3 H3 0.9300 . ? 
C4 H4A 0.9600 . ? 
C4 H4B 0.9600 . ? 
C4 H4C 0.9600 . ? 
C5 N1 1.4724(17) . ? 
C5 C6 1.517(2) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 C11 1.390(2) . ? 
C6 C7 1.391(2) . ? 
C7 C8 1.390(2) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.381(2) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.378(2) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.388(2) . ? 
C10 H10 0.9300 . ? 
C11 H11 0.9300 . ? 
C12 N1 1.4871(17) . ? 
C12 C13 1.5234(19) . ? 
C12 C27 1.5353(19) . ? 
C12 H12 0.9800 . ? 
C13 C26 1.3542(19) . ? 
C13 C14 1.4508(19) . ? 
C14 C15 1.4102(19) . ? 
C14 C19 1.4223(19) . ? 
C15 C16 1.374(2) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.392(2) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.372(2) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.412(2) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.454(2) . ? 
C20 C21 1.413(2) . ? 
C20 C25 1.4142(19) . ? 
C21 C22 1.374(2) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.401(2) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.371(2) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.4112(19) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.4291(19) . ? 
C26 H26 0.9300 . ? 
C27 O2 1.2315(16) . ? 
C27 N2 1.3398(18) . ? 
C28 N2 1.4825(18) . ? 
C28 C30 1.528(2) . ? 
C28 C29 1.528(2) . ? 
C28 C31 1.528(2) . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
C31 H31A 0.9600 . ? 
C31 H31B 0.9600 . ? 
C31 H31C 0.9600 . ? 
N2 H2A 0.8600 . ? 
  
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 
O1 C1 N1 121.19(13) . . ? 
O1 C1 C2 120.75(13) . . ? 
N1 C1 C2 118.05(12) . . ? 
C3 C2 C1 120.88(14) . . ? 
C3 C2 H2 119.6 . . ? 
C1 C2 H2 119.6 . . ? 
C2 C3 C4 125.22(15) . . ? 
C2 C3 H3 117.4 . . ? 
C4 C3 H3 117.4 . . ? 
C3 C4 H4A 109.5 . . ? 
C3 C4 H4B 109.5 . . ? 
H4A C4 H4B 109.5 . . ? 
C3 C4 H4C 109.5 . . ? 
H4A C4 H4C 109.5 . . ? 
H4B C4 H4C 109.5 . . ? 
N1 C5 C6 114.55(12) . . ? 
N1 C5 H5A 108.6 . . ? 
C6 C5 H5A 108.6 . . ? 
N1 C5 H5B 108.6 . . ? 
C6 C5 H5B 108.6 . . ? 
H5A C5 H5B 107.6 . . ? 
C11 C6 C7 118.43(14) . . ? 
C11 C6 C5 118.94(13) . . ? 
C7 C6 C5 122.63(13) . . ? 
C8 C7 C6 120.43(14) . . ? 
C8 C7 H7 119.8 . . ? 
C6 C7 H7 119.8 . . ? 
C9 C8 C7 120.37(15) . . ? 
C9 C8 H8 119.8 . . ? 
C7 C8 H8 119.8 . . ? 
C10 C9 C8 119.74(16) . . ? 
C10 C9 H9 120.1 . . ? 
C8 C9 H9 120.1 . . ? 
C9 C10 C11 120.03(16) . . ? 
C9 C10 H10 120.0 . . ? 
C11 C10 H10 120.0 . . ? 
C10 C11 C6 120.98(15) . . ? 
C10 C11 H11 119.5 . . ? 
C6 C11 H11 119.5 . . ? 
N1 C12 C13 110.18(11) . . ? 
N1 C12 C27 109.37(11) . . ? 
C13 C12 C27 111.79(11) . . ? 
N1 C12 H12 108.5 . . ? 
C13 C12 H12 108.5 . . ? 
C27 C12 H12 108.5 . . ? 
C26 C13 C14 119.67(13) . . ? 
C26 C13 C12 121.45(12) . . ? 
C14 C13 C12 118.78(12) . . ? 
C15 C14 C19 118.93(13) . . ? 
C15 C14 C13 121.67(13) . . ? 
C19 C14 C13 119.40(12) . . ? 
C16 C15 C14 121.04(14) . . ? 
C16 C15 H15 119.5 . . ? 
C14 C15 H15 119.5 . . ? 
C15 C16 C17 120.26(14) . . ? 
C15 C16 H16 119.9 . . ? 
C17 C16 H16 119.9 . . ? 
C18 C17 C16 120.01(14) . . ? 
C18 C17 H17 120.0 . . ? 
C16 C17 H17 120.0 . . ? 
C17 C18 C19 121.56(14) . . ? 
C17 C18 H18 119.2 . . ? 
C19 C18 H18 119.2 . . ? 
C18 C19 C14 118.16(13) . . ? 
C18 C19 C20 121.98(13) . . ? 
C14 C19 C20 119.86(12) . . ? 
C21 C20 C25 117.64(13) . . ? 
C21 C20 C19 123.57(13) . . ? 
C25 C20 C19 118.78(13) . . ? 
C22 C21 C20 121.56(14) . . ? 
C22 C21 H21 119.2 . . ? 
C20 C21 H21 119.2 . . ? 
C21 C22 C23 120.47(14) . . ? 
C21 C22 H22 119.8 . . ? 
C23 C22 H22 119.8 . . ? 
C24 C23 C22 119.40(13) . . ? 
C24 C23 H23 120.3 . . ? 
C22 C23 H23 120.3 . . ? 
C23 C24 C25 121.16(14) . . ? 
C23 C24 H24 119.4 . . ? 
C25 C24 H24 119.4 . . ? 
C24 C25 C20 119.77(13) . . ? 
C24 C25 C26 120.61(13) . . ? 
C20 C25 C26 119.61(12) . . ? 
C13 C26 C25 122.60(13) . . ? 
C13 C26 H26 118.7 . . ? 
C25 C26 H26 118.7 . . ? 
O2 C27 N2 123.90(13) . . ? 
O2 C27 C12 120.99(12) . . ? 
N2 C27 C12 115.08(12) . . ? 
N2 C28 C30 106.76(12) . . ? 
N2 C28 C29 109.48(12) . . ? 
C30 C28 C29 109.91(13) . . ? 
N2 C28 C31 109.36(12) . . ? 
C30 C28 C31 109.64(13) . . ? 
C29 C28 C31 111.57(13) . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C28 C30 H30A 109.5 . . ? 
C28 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C28 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
C28 C31 H31A 109.5 . . ? 
C28 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
C28 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C1 N1 C5 124.33(12) . . ? 
C1 N1 C12 117.82(11) . . ? 
C5 N1 C12 117.64(11) . . ? 
C27 N2 C28 123.58(12) . . ? 
C27 N2 H2A 118.2 . . ? 
C28 N2 H2A 118.2 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 C1 C2 C3 3.8(2) . . . . ? 
N1 C1 C2 C3 -177.40(13) . . . . ? 
C1 C2 C3 C4 -179.32(13) . . . . ? 
N1 C5 C6 C11 -137.95(14) . . . . ? 
N1 C5 C6 C7 42.17(19) . . . . ? 
C11 C6 C7 C8 1.5(2) . . . . ? 
C5 C6 C7 C8 -178.65(14) . . . . ? 
C6 C7 C8 C9 -0.4(2) . . . . ? 
C7 C8 C9 C10 -0.8(3) . . . . ? 
C8 C9 C10 C11 1.0(3) . . . . ? 
C9 C10 C11 C6 0.0(3) . . . . ? 
C7 C6 C11 C10 -1.3(2) . . . . ? 
C5 C6 C11 C10 178.84(15) . . . . ? 
N1 C12 C13 C26 104.63(14) . . . . ? 
C27 C12 C13 C26 -17.21(18) . . . . ? 
N1 C12 C13 C14 -71.56(15) . . . . ? 
C27 C12 C13 C14 166.60(11) . . . . ? 
C26 C13 C14 C15 177.61(13) . . . . ? 
C12 C13 C14 C15 -6.13(19) . . . . ? 
C26 C13 C14 C19 -3.33(19) . . . . ? 
C12 C13 C14 C19 172.93(12) . . . . ? 
C19 C14 C15 C16 -1.9(2) . . . . ? 
C13 C14 C15 C16 177.16(13) . . . . ? 
C14 C15 C16 C17 0.3(2) . . . . ? 
C15 C16 C17 C18 0.9(2) . . . . ? 
C16 C17 C18 C19 -0.5(2) . . . . ? 
C17 C18 C19 C14 -1.1(2) . . . . ? 
C17 C18 C19 C20 179.29(13) . . . . ? 
C15 C14 C19 C18 2.24(19) . . . . ? 
C13 C14 C19 C18 -176.85(12) . . . . ? 
C15 C14 C19 C20 -178.10(12) . . . . ? 
C13 C14 C19 C20 2.81(19) . . . . ? 
C18 C19 C20 C21 -2.2(2) . . . . ? 
C14 C19 C20 C21 178.21(13) . . . . ? 
C18 C19 C20 C25 179.27(13) . . . . ? 
C14 C19 C20 C25 -0.37(19) . . . . ? 
C25 C20 C21 C22 -0.4(2) . . . . ? 
C19 C20 C21 C22 -178.99(14) . . . . ? 
C20 C21 C22 C23 0.0(2) . . . . ? 
C21 C22 C23 C24 0.2(2) . . . . ? 
C22 C23 C24 C25 0.0(2) . . . . ? 
C23 C24 C25 C20 -0.5(2) . . . . ? 
C23 C24 C25 C26 -179.57(13) . . . . ? 
C21 C20 C25 C24 0.63(19) . . . . ? 
C19 C20 C25 C24 179.29(12) . . . . ? 
C21 C20 C25 C26 179.74(12) . . . . ? 
C19 C20 C25 C26 -1.60(19) . . . . ? 
C14 C13 C26 C25 1.4(2) . . . . ? 
C12 C13 C26 C25 -174.79(12) . . . . ? 
C24 C25 C26 C13 -179.78(13) . . . . ? 
C20 C25 C26 C13 1.1(2) . . . . ? 
N1 C12 C27 O2 -41.28(17) . . . . ? 
C13 C12 C27 O2 81.02(16) . . . . ? 
N1 C12 C27 N2 140.65(12) . . . . ? 
C13 C12 C27 N2 -97.05(14) . . . . ? 
O1 C1 N1 C5 -173.96(13) . . . . ? 
C2 C1 N1 C5 7.2(2) . . . . ? 
O1 C1 N1 C12 0.64(19) . . . . ? 
C2 C1 N1 C12 -178.17(11) . . . . ? 
C6 C5 N1 C1 -95.98(16) . . . . ? 
C6 C5 N1 C12 89.41(15) . . . . ? 
C13 C12 N1 C1 140.59(12) . . . . ? 
C27 C12 N1 C1 -96.14(14) . . . . ? 
C13 C12 N1 C5 -44.44(15) . . . . ? 
C27 C12 N1 C5 78.83(14) . . . . ? 
O2 C27 N2 C28 -0.9(2) . . . . ? 
C12 C27 N2 C28 177.08(12) . . . . ? 
C30 C28 N2 C27 178.77(13) . . . . ? 
C29 C28 N2 C27 59.85(18) . . . . ? 
C31 C28 N2 C27 -62.68(18) . . . . ? 
  
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 
N2 H2A O1  0.86 2.09 2.9282(16) 163.9 3_665 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.304 
_refine_diff_density_min   -0.243 
_refine_diff_density_rms    0.047 
