 
data_cz
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C27 H34 N2 O3'
_chemical_formula_sum                'C27 H34 N2 O3' 
_chemical_formula_weight          434.56

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_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.
;
 
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'
 
_cell_length_a                    5.6166(2)
_cell_length_b                    13.3920(5)
_cell_length_c                    31.5475(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2372.92(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     110(2)
_cell_measurement_reflns_used    21059
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      68.10
 
_exptl_crystal_description       'needle'
_exptl_crystal_colour            'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.216          
_exptl_crystal_F_000              936
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     0.625
_shelx_estimated_absorpt_T_min    0.885
_shelx_estimated_absorpt_T_max    0.975
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  0.9759
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
   0   0  -1  0.0250
   0   0   1  0.0250
  -1   0   0  0.0970
   1   0   0  0.0970
   0   1   0  0.0200
   0  -1   0  0.0200

_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       110(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2T'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'Incoatec microSource Cu'
_diffrn_radiation_monochromator    'X-ray mirror'
_diffrn_measurement_method         'rotation method'
_diffrn_measurement_details
; 749 frames, detector distance = 40 mm
;
_diffrn_reflns_number             17409
_diffrn_reflns_av_unetI/netI      0.0385
_diffrn_reflns_av_R_equivalents   0.0330
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -37
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.801
_diffrn_reflns_theta_max          68.193
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.990
_reflns_number_total              4263
_reflns_number_gt                 3283
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.697
_reflns_Friedel_fraction_max      0.973
_reflns_Friedel_fraction_full     0.981
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution     'SHELXT-2014'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+2.2151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0178(18)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -0.07(14)
_chemical_absolute_configuration  rmad
_refine_ls_number_reflns          4263
_refine_ls_number_parameters      317
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0923
_refine_ls_R_factor_gt            0.0657
_refine_ls_wR_factor_ref          0.2109
_refine_ls_wR_factor_gt           0.1650
_refine_ls_goodness_of_fit_ref    1.121
_refine_ls_restrained_S_all       1.125
_refine_ls_shift/su_max           0.000
_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_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
N1 N 0.4673(7) 0.7290(3) 0.22893(15) 0.0380(10) Uani 1 1 d . . . . .
C2 C 0.4354(9) 0.6944(4) 0.27005(17) 0.0372(11) Uani 1 1 d . . . . .
C3 C 0.5760(10) 0.6287(4) 0.29322(19) 0.0457(13) Uani 1 1 d . . . . .
H3 H 0.7167 0.6005 0.2816 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5015(10) 0.6060(4) 0.33438(19) 0.0461(13) Uani 1 1 d . . . . .
H4 H 0.5986 0.5639 0.3514 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2899(10) 0.6430(4) 0.35143(17) 0.0388(12) Uani 1 1 d . . . . .
C6 C 0.1526(11) 0.7097(4) 0.32804(17) 0.0417(13) Uani 1 1 d . . . . .
H6 H 0.0087 0.7357 0.3394 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2293(10) 0.7382(4) 0.28749(15) 0.0350(11) Uani 1 1 d . . . . .
C8 C 0.1368(10) 0.8063(4) 0.25601(17) 0.0385(12) Uani 1 1 d . . . . .
C9 C -0.0493(12) 0.8750(4) 0.25521(19) 0.0491(15) Uani 1 1 d . . . . .
H9 H -0.1507 0.8824 0.2791 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0849(12) 0.9324(4) 0.21935(19) 0.0510(15) Uani 1 1 d . . . . .
H10 H -0.2102 0.9800 0.2189 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0616(10) 0.9211(4) 0.18372(19) 0.0443(13) Uani 1 1 d . . . . .
H11 H 0.0323 0.9603 0.1592 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2477(10) 0.8538(4) 0.18376(18) 0.0399(12) Uani 1 1 d . . . . .
H12 H 0.3467 0.8462 0.1596 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2865(9) 0.7978(4) 0.21996(17) 0.0361(11) Uani 1 1 d . . . . .
C14 C 0.6561(10) 0.7012(4) 0.19996(19) 0.0460(13) Uani 1 1 d . . . . .
H14A H 0.7894 0.6730 0.2166 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7154 0.7624 0.1859 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5863(10) 0.6256(5) 0.16566(19) 0.0475(14) Uani 1 1 d . . . . .
H15 H 0.4550 0.6553 0.1483 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4996(13) 0.5282(5) 0.1835(2) 0.0560(16) Uani 1 1 d . . . . .
H16A H 0.3551 0.5401 0.2008 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6233 0.4997 0.2023 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4419(15) 0.4533(7) 0.1481(3) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.3940 0.3888 0.1608 0.095 Uiso 1 1 calc R U . . .
H17B H 0.3064 0.4787 0.1312 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6539(14) 0.4371(6) 0.1194(2) 0.0634(18) Uani 1 1 d . . . . .
H18A H 0.7834 0.4047 0.1356 0.076 Uiso 1 1 calc R U . . .
H18B H 0.6081 0.3917 0.0960 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7427(16) 0.5338(6) 0.1012(2) 0.077(2) Uani 1 1 d . . . . .
H19A H 0.6204 0.5623 0.0821 0.092 Uiso 1 1 calc R U . . .
H19B H 0.8882 0.5213 0.0843 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7989(14) 0.6086(6) 0.1368(3) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.9342 0.5833 0.1538 0.087 Uiso 1 1 calc R U . . .
H20B H 0.8474 0.6731 0.1240 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1981(10) 0.6076(4) 0.39299(17) 0.0415(13) Uani 1 1 d . . . . .
O22 O -0.0176(8) 0.5996(3) 0.39954(13) 0.0498(10) Uani 1 1 d . . . . .
N23 N 0.3636(10) 0.5822(4) 0.42245(16) 0.0504(13) Uani 1 1 d . . . . .
H23 H 0.555(19) 0.590(7) 0.419(3) 0.11(3) Uiso 1 1 d . . . . .
C24 C 0.2988(12) 0.5378(5) 0.46291(19) 0.0540(16) Uani 1 1 d . . . . .
H24 H 0.1213 0.5388 0.4654 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4026(17) 0.6066(7) 0.4974(2) 0.080(3) Uani 1 1 d D . . . .
O26 O 0.561(3) 0.6663(9) 0.4946(5) 0.084(4) Uani 0.59 1 d D . P A 1
O26A O 0.636(3) 0.6089(17) 0.4968(6) 0.085(6) Uani 0.41 1 d D . P A 2
O27 O 0.2592(11) 0.6223(4) 0.52904(19) 0.0775(15) Uani 1 1 d . . . . .
C28 C 0.3489(19) 0.6952(6) 0.5596(3) 0.089(3) Uani 1 1 d . . . B 1
H28A H 0.2182 0.7175 0.5779 0.133 Uiso 1 1 calc R U . B 1
H28B H 0.4154 0.7527 0.5445 0.133 Uiso 1 1 calc R U . B 1
H28C H 0.4733 0.6643 0.5770 0.133 Uiso 1 1 calc R U . B 1
C29 C 0.3834(11) 0.4289(5) 0.4666(3) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.2821(15) 0.3696(5) 0.4297(3) 0.069(2) Uani 1 1 d . . . . .
H30A H 0.3421 0.3973 0.4030 0.103 Uiso 1 1 calc R U . . .
H30B H 0.1079 0.3738 0.4301 0.103 Uiso 1 1 calc R U . . .
H30C H 0.3311 0.2996 0.4321 0.103 Uiso 1 1 calc R U . . .
C31 C 0.653(2) 0.4345(11) 0.4719(4) 0.053(3) Uani 0.62 1 d . . P C 1
H31A H 0.7216 0.4710 0.4479 0.079 Uiso 0.62 1 calc R U P C 1
H31B H 0.7186 0.3668 0.4727 0.079 Uiso 0.62 1 calc R U P C 1
H31C H 0.6908 0.4693 0.4984 0.079 Uiso 0.62 1 calc R U P C 1
C31A C 0.657(4) 0.3952(16) 0.4518(9) 0.063(6) Uani 0.38 1 d . . P C 2
H31D H 0.6515 0.3292 0.4384 0.094 Uiso 0.38 1 calc R U P C 2
H31E H 0.7612 0.3924 0.4768 0.094 Uiso 0.38 1 calc R U P C 2
H31F H 0.7203 0.4441 0.4316 0.094 Uiso 0.38 1 calc R U P C 2
C32 C 0.2945(14) 0.3834(6) 0.5083(2) 0.073(2) Uani 1 1 d . . . . .
H32A H 0.1204 0.3875 0.5093 0.109 Uiso 1 1 calc R U . . .
H32B H 0.3624 0.4203 0.5322 0.109 Uiso 1 1 calc R U . . .
H32C H 0.3437 0.3133 0.5098 0.109 Uiso 1 1 calc R U . . .
 
 
_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
N1 C2 1.389(7) . ?
N1 C13 1.400(6) . ?
N1 C14 1.449(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.409(7) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 C21 1.487(8) . ?
C6 C7 1.403(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(7) . ?
C8 C9 1.393(7) . ?
C8 C13 1.419(7) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.533(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(9) . ?
C15 C20 1.519(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.536(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O22 1.234(7) . ?
C21 N23 1.358(7) . ?
N23 C24 1.455(8) . ?
N23 H23 1.08(11) . ?
C24 C29 1.538(10) . ?
C24 C25 1.541(10) . ?
C24 H24 1.0000 . ?
C25 O26 1.200(13) . ?
C25 O27 1.299(10) . ?
C25 O26A 1.314(16) . ?
O27 C28 1.462(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(12) . ?
C29 C31 1.523(14) . ?
C29 C32 1.531(10) . ?
C29 C31A 1.67(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
 
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 N1 C13 108.4(4) . . ?
C2 N1 C14 126.7(4) . . ?
C13 N1 C14 124.9(5) . . ?
C3 C2 N1 129.0(5) . . ?
C3 C2 C7 121.7(5) . . ?
N1 C2 C7 109.3(4) . . ?
C2 C3 C4 117.2(6) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C21 118.7(5) . . ?
C4 C5 C21 121.5(5) . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 C8 133.4(5) . . ?
C2 C7 C8 106.9(4) . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 C7 134.4(5) . . ?
C13 C8 C7 106.6(4) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 N1 129.6(5) . . ?
C12 C13 C8 121.6(5) . . ?
N1 C13 C8 108.7(4) . . ?
N1 C14 C15 115.3(5) . . ?
N1 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 110.5(5) . . ?
C16 C15 C14 113.1(5) . . ?
C20 C15 C14 108.7(5) . . ?
C16 C15 H15 108.1 . . ?
C20 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C15 C16 C17 111.2(6) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.4(6) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.5(6) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.6(6) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C19 111.9(6) . . ?
C15 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O22 C21 N23 122.4(6) . . ?
O22 C21 C5 121.1(5) . . ?
N23 C21 C5 116.5(5) . . ?
C21 N23 C24 122.1(6) . . ?
C21 N23 H23 126(5) . . ?
C24 N23 H23 112(5) . . ?
N23 C24 C29 112.2(6) . . ?
N23 C24 C25 106.3(5) . . ?
C29 C24 C25 113.3(6) . . ?
N23 C24 H24 108.3 . . ?
C29 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
O26 C25 O27 114.2(11) . . ?
O27 C25 O26A 128.9(10) . . ?
O26 C25 C24 128.8(10) . . ?
O27 C25 C24 113.8(7) . . ?
O26A C25 C24 112.5(12) . . ?
C25 O27 C28 113.6(7) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 118.7(9) . . ?
C30 C29 C32 109.1(6) . . ?
C31 C29 C32 104.5(7) . . ?
C30 C29 C24 108.7(5) . . ?
C31 C29 C24 105.6(8) . . ?
C32 C29 C24 110.0(7) . . ?
C30 C29 C31A 89.4(11) . . ?
C32 C29 C31A 115.6(9) . . ?
C24 C29 C31A 121.3(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
 
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
C13 N1 C2 C3 -177.0(5) . . . . ?
C14 N1 C2 C3 1.9(9) . . . . ?
C13 N1 C2 C7 1.8(6) . . . . ?
C14 N1 C2 C7 -179.2(5) . . . . ?
N1 C2 C3 C4 -179.8(5) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C2 C3 C4 C5 3.0(8) . . . . ?
C3 C4 C5 C6 -4.0(8) . . . . ?
C3 C4 C5 C21 171.9(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C21 C5 C6 C7 -175.6(5) . . . . ?
C5 C6 C7 C2 3.9(8) . . . . ?
C5 C6 C7 C8 -177.8(5) . . . . ?
C3 C2 C7 C6 -4.9(8) . . . . ?
N1 C2 C7 C6 176.1(5) . . . . ?
C3 C2 C7 C8 176.4(5) . . . . ?
N1 C2 C7 C8 -2.6(6) . . . . ?
C6 C7 C8 C9 6.5(11) . . . . ?
C2 C7 C8 C9 -175.0(6) . . . . ?
C6 C7 C8 C13 -176.1(6) . . . . ?
C2 C7 C8 C13 2.3(6) . . . . ?
C13 C8 C9 C10 0.6(9) . . . . ?
C7 C8 C9 C10 177.7(6) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 N1 -176.5(5) . . . . ?
C11 C12 C13 C8 1.6(8) . . . . ?
C2 N1 C13 C12 178.0(5) . . . . ?
C14 N1 C13 C12 -1.0(8) . . . . ?
C2 N1 C13 C8 -0.3(6) . . . . ?
C14 N1 C13 C8 -179.3(5) . . . . ?
C9 C8 C13 C12 -1.9(8) . . . . ?
C7 C8 C13 C12 -179.7(5) . . . . ?
C9 C8 C13 N1 176.6(5) . . . . ?
C7 C8 C13 N1 -1.2(6) . . . . ?
C2 N1 C14 C15 101.9(6) . . . . ?
C13 N1 C14 C15 -79.2(6) . . . . ?
N1 C14 C15 C16 -59.8(7) . . . . ?
N1 C14 C15 C20 177.1(5) . . . . ?
C20 C15 C16 C17 -55.5(8) . . . . ?
C14 C15 C16 C17 -177.6(6) . . . . ?
C15 C16 C17 C18 55.9(9) . . . . ?
C16 C17 C18 C19 -55.7(10) . . . . ?
C17 C18 C19 C20 55.1(9) . . . . ?
C16 C15 C20 C19 55.7(8) . . . . ?
C14 C15 C20 C19 -179.7(5) . . . . ?
C18 C19 C20 C15 -55.4(8) . . . . ?
C6 C5 C21 O22 30.5(8) . . . . ?
C4 C5 C21 O22 -145.4(6) . . . . ?
C6 C5 C21 N23 -151.3(5) . . . . ?
C4 C5 C21 N23 32.9(7) . . . . ?
O22 C21 N23 C24 4.0(9) . . . . ?
C5 C21 N23 C24 -174.2(5) . . . . ?
C21 N23 C24 C29 112.5(6) . . . . ?
C21 N23 C24 C25 -123.1(7) . . . . ?
N23 C24 C25 O26 -20.7(15) . . . . ?
C29 C24 C25 O26 102.9(14) . . . . ?
N23 C24 C25 O27 137.7(7) . . . . ?
C29 C24 C25 O27 -98.7(8) . . . . ?
N23 C24 C25 O26A -64.6(14) . . . . ?
C29 C24 C25 O26A 59.0(14) . . . . ?
O26 C25 O27 C28 -12.7(13) . . . . ?
C24 C25 O27 C28 -174.3(6) . . . . ?
N23 C24 C29 C30 -56.3(7) . . . . ?
C25 C24 C29 C30 -176.7(6) . . . . ?
N23 C24 C29 C31 72.1(9) . . . . ?
C25 C24 C29 C31 -48.3(10) . . . . ?
N23 C24 C29 C32 -175.7(5) . . . . ?
C25 C24 C29 C32 63.9(8) . . . . ?
N23 C24 C29 C31A 44.8(14) . . . . ?
C25 C24 C29 C31A -75.6(14) . . . . ?
 
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 
N23 H23 O22  1.08(11) 2.49(11) 3.558(7) 170(7) 1_655
 
_refine_diff_density_max    0.534
_refine_diff_density_min   -0.297
_refine_diff_density_rms    0.081




