      #     CCDC ELECTRONIC DATA DEPOSITION FORM (CIF, VERSION DEC95)


      #     This electronic data deposition form must be associated with CIF
      #     output and can be used :
      #     (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
      #     (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC

      #     A comprehensive archive of CIF resources is maintained by the IUCr
      #     at its Chester office. This can be accessed
      #     by anonymous ftp to ftp.iucr.ac.uk
      #     or via the WWW at http://www.iucr.ac.uk/cif/home.html

      #     If data items in this form are not available or not applicable
      #     then ignore these items

      #     A few items specific to CCDC input are indicated by _ccdc_ 

      #     Submission and help information is provided at the end of this form

      #-------------------------------------------------------------------------
      #1    Data block identification for start of deposition

data_berg12

      #-------------------------------------------------------------------------
      #2    Person making the deposition

_publ_contact_author               'Klaus Harms'
_publ_contact_author_email          harms@chemie.uni-marburg.de

      #-------------------------------------------------------------------------
      #3    Publication details

      #     Provide these details if the structure has been published,
      #     accepted or submitted for publication

      #     The CCDC journal deposition number, eg. 182/357,
      #     should be included only if it has been assigned by the journal

loop_
_publ_author_name
'Thorsten Bach'
'Herrmann Bergmann'
'Klaus Harms'
_journal_name_full                 'Organic Letters'
_journal_volume                    '?'
_journal_page_first                '?'
_journal_page_last                 '?'
_journal_year                      '?'
_ccdc_journal_depnumber            '?'

      #-------------------------------------------------------------------------
      #4    Chemical and physical data

      #     Note that the units for melting point are Kelvin
      #     The compound_id is the identifier for the compound in the published
      #       paper, eg. 4a, II, etc.
      #     Provide a brief description of any significant biological activity,
      #       eg. antimalarial activity
      #     If the compound exhibits polymorphism provide brief details,
      #       eg. monoclinic form, low-temperature phase, etc.
      #     For chemdiag include any ASCII file output by a chemical drawing
      #       package
      #       Against _type record, for example, ChemDraw
      #       Against _records supply the chemical connectivity records

_chemical_name_systematic          '?'
_chemical_name_common              '?'
_chemical_formula_moiety           '?'
_chemical_formula_sum              '?'
_chemical_formula_weight            ?
_chemical_melting_point             ?

_ccdc_compound_id                  '?'
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'

_ccdc_chemdiag_type                '?'
_loop
_ccdc_chemdiag_records
?

_exptl_crystal_density_diffrn       ?

      #-------------------------------------------------------------------------
      #5    Other data relating to the structure determination and refinement

      #     Record the radiation type if not X-rays, eg. neutron
      #     Record the temperature of the data collection (Kelvin)
      #       if not room-temperature
      #     Record R_squared if this is the only reliability factor given by
      #       your refinement program
      #     Describe briefly any disorder, eg. t-Butyl C31-33 disordered over
      #       two sites with occupancies 0.6 and 0.4
      #     Under ccdc_comments record any other important information

_ccdc_temp_data_collection          ?
_ccdc_ls_R_squared                  ?
_ccdc_disorder                     '?'
_ccdc_comments                     '?'

      #-------------------------------------------------------------------------
      #6    Include your "standard" CIF file here
      #     It should contain the following data items:
      #       unit cell parameters and volume, z value, space group symbol,
      #       R-factor(s), atomic coordinates with standard deviations,
      #       occupancy factors, bond lengths and bond angles
      #     Other data items may be present but will not necessarily be
      #       included in the Cambridge Structural Database
      #     Do not include structure factors



      #-------------------------------------------------------------------------
      #SUBMISSION INFORMATION

      #     For a journal send the form to the address specified by the journal

      #     For a private communication to the CCDC send the form to the address
      #       deposit@chemcrys.cam.ac.uk

      #     If you have any problems with the form please contact the CCDC 
      #     Technical Editors :
      #       by e-mail:     teched@chemcrys.cam.ac.uk
      #       by telephone:  +44 1223 336031/2


  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C21 H29 N O3' 
_chemical_formula_weight          343.45 
  
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            Orthorhombic 
_symmetry_space_group_name_H-M    'P 21 21 21' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    7.2624(4) 
_cell_length_b                    8.5410(5) 
_cell_length_c                    30.4681(18) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1889.88(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     6550 
_cell_measurement_theta_min       2.5 
_cell_measurement_theta_max       25.7 
  
_exptl_crystal_description        Prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.45 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.207 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              744 
_exptl_absorpt_coefficient_mu     0.080 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.9650 
_exptl_absorpt_correction_T_max   0.9921 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       193(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   'Stoe IPDS' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10993 
_diffrn_reflns_av_R_equivalents   0.0516 
_diffrn_reflns_av_sigmaI/netI     0.0700 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        37 
_diffrn_reflns_theta_min          2.48 
_diffrn_reflns_theta_max          25.95 
_reflns_number_total              3660 
_reflns_number_gt                 2432 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Stoe Expose' 
_computing_cell_refinement        'Stoe Cell' 
_computing_data_reduction         'Stoe Integrate' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_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)+(0.0275P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap 
_refine_ls_hydrogen_treatment     refall 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.6(11) 
_refine_ls_number_reflns          3660 
_refine_ls_number_parameters      342 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0660 
_refine_ls_R_factor_gt            0.0344 
_refine_ls_wR_factor_ref          0.0659 
_refine_ls_wR_factor_gt           0.0595 
_refine_ls_goodness_of_fit_ref    0.842 
_refine_ls_restrained_S_all       0.842 
_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 
O1 O 0.7263(2) 0.16135(12) 0.20213(4) 0.0401(4) Uani 1 1 d . . . 
C1 C 0.7663(3) 0.02611(18) 0.19446(6) 0.0311(5) Uani 1 1 d . . . 
N2 N 0.7740(2) -0.03961(14) 0.15237(5) 0.0300(4) Uani 1 1 d . . . 
C3 C 0.8174(3) -0.21125(18) 0.15037(7) 0.0355(5) Uani 1 1 d . . . 
H3 H 0.848(3) -0.2323(19) 0.1190(6) 0.035(5) Uiso 1 1 d . . . 
C4 C 0.9854(3) -0.2362(2) 0.17804(8) 0.0382(5) Uani 1 1 d . . . 
H4 H 1.097(3) -0.293(2) 0.1661(6) 0.040(5) Uiso 1 1 d . . . 
C5 C 0.9839(3) -0.1756(2) 0.21765(8) 0.0387(5) Uani 1 1 d . . . 
H5 H 1.082(3) -0.191(2) 0.2371(6) 0.036(5) Uiso 1 1 d . . . 
C6 C 0.8109(3) -0.0917(2) 0.23051(7) 0.0365(5) Uani 1 1 d . . . 
H6 H 0.829(3) -0.032(2) 0.2563(7) 0.037(5) Uiso 1 1 d . . . 
C7 C 0.6379(3) -0.2063(2) 0.23706(8) 0.0398(5) Uani 1 1 d . . . 
H7 H 0.575(3) -0.173(2) 0.2630(7) 0.050(6) Uiso 1 1 d . . . 
C8 C 0.5197(3) -0.2122(2) 0.19581(8) 0.0452(6) Uani 1 1 d . . . 
H8A H 0.480(3) -0.112(3) 0.1826(7) 0.053(6) Uiso 1 1 d . . . 
H8B H 0.404(3) -0.274(2) 0.2042(6) 0.048(6) Uiso 1 1 d . . . 
C9 C 0.6437(3) -0.3092(2) 0.16584(8) 0.0402(5) Uani 1 1 d . . . 
H9 H 0.583(3) -0.341(2) 0.1403(6) 0.039(6) Uiso 1 1 d . . . 
C10 C 0.7000(3) -0.4353(2) 0.19850(8) 0.0458(6) Uani 1 1 d . . . 
H10 H 0.744(3) -0.538(2) 0.1877(7) 0.064(7) Uiso 1 1 d . . . 
C11 C 0.6980(3) -0.3776(2) 0.23826(8) 0.0443(5) Uani 1 1 d . . . 
H11 H 0.732(3) -0.427(2) 0.2656(7) 0.049(6) Uiso 1 1 d . . . 
O12 O 0.6916(3) -0.04769(16) 0.08044(5) 0.0602(5) Uani 1 1 d . . . 
C12 C 0.7109(3) 0.02703(19) 0.11354(7) 0.0342(4) Uani 1 1 d . . . 
O13 O 0.67677(18) 0.17888(12) 0.11745(4) 0.0349(3) Uani 1 1 d . . . 
C14 C 0.5774(3) 0.2555(2) 0.08145(6) 0.0323(5) Uani 1 1 d . . . 
H14 H 0.542(2) 0.1748(19) 0.0601(5) 0.023(4) Uiso 1 1 d . . . 
C15 C 0.4080(3) 0.3334(2) 0.10044(7) 0.0358(5) Uani 1 1 d . . . 
H15 H 0.452(2) 0.420(2) 0.1209(6) 0.033(5) Uiso 1 1 d . . . 
C16 C 0.3074(4) 0.4129(3) 0.06213(8) 0.0478(6) Uani 1 1 d . . . 
H16B H 0.262(3) 0.335(3) 0.0401(7) 0.063(7) Uiso 1 1 d . . . 
H16A H 0.199(3) 0.459(3) 0.0726(7) 0.053(6) Uiso 1 1 d . . . 
C17 C 0.4291(4) 0.5323(3) 0.03924(9) 0.0553(7) Uani 1 1 d . . . 
H17B H 0.455(3) 0.612(3) 0.0604(8) 0.064(7) Uiso 1 1 d . . . 
H17A H 0.369(3) 0.575(3) 0.0129(8) 0.065(7) Uiso 1 1 d . . . 
C18 C 0.6110(4) 0.4635(2) 0.02367(7) 0.0472(6) Uani 1 1 d . . . 
H18 H 0.585(3) 0.390(2) -0.0006(7) 0.043(6) Uiso 1 1 d . . . 
C19 C 0.7057(3) 0.3727(2) 0.06038(7) 0.0412(5) Uani 1 1 d . . . 
H19B H 0.753(3) 0.445(2) 0.0857(6) 0.039(5) Uiso 1 1 d . . . 
H19A H 0.818(3) 0.327(2) 0.0488(6) 0.039(5) Uiso 1 1 d . . . 
C20 C 0.2874(3) 0.2246(2) 0.12878(7) 0.0410(5) Uani 1 1 d . . . 
H20 H 0.369(3) 0.183(2) 0.1505(6) 0.040(5) Uiso 1 1 d . . . 
C21 C 0.2101(4) 0.0837(3) 0.10385(9) 0.0552(7) Uani 1 1 d . . . 
H21A H 0.136(3) 0.015(3) 0.1247(8) 0.068(7) Uiso 1 1 d . . . 
H21B H 0.120(3) 0.122(3) 0.0804(8) 0.063(7) Uiso 1 1 d . . . 
H21C H 0.310(4) 0.022(3) 0.0867(9) 0.090(9) Uiso 1 1 d . . . 
C22 C 0.1334(4) 0.3146(3) 0.15170(9) 0.0583(7) Uani 1 1 d . . . 
H22B H 0.190(3) 0.406(3) 0.1670(7) 0.058(6) Uiso 1 1 d . . . 
H22A H 0.059(4) 0.245(3) 0.1764(11) 0.117(11) Uiso 1 1 d . . . 
H22C H 0.041(3) 0.345(3) 0.1299(8) 0.066(8) Uiso 1 1 d . . . 
C23 C 0.7390(6) 0.5897(3) 0.00529(9) 0.0703(9) Uani 1 1 d . . . 
H23A H 0.752(3) 0.673(3) 0.0309(7) 0.067(7) Uiso 1 1 d . . . 
H23C H 0.676(4) 0.649(3) -0.0201(8) 0.080(8) Uiso 1 1 d . . . 
H23B H 0.860(4) 0.547(3) -0.0030(9) 0.074(9) Uiso 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 
O1 C1 1.2138(19) . ? 
C1 N2 1.401(2) . ? 
C1 C6 1.524(2) . ? 
N2 C12 1.391(2) . ? 
N2 C3 1.501(2) . ? 
C3 C4 1.498(3) . ? 
C3 C9 1.585(3) . ? 
C3 H3 0.997(19) . ? 
C4 C5 1.313(3) . ? 
C4 H4 1.01(2) . ? 
C5 C6 1.498(3) . ? 
C5 H5 0.94(2) . ? 
C6 C7 1.606(3) . ? 
C6 H6 0.94(2) . ? 
C7 C8 1.523(3) . ? 
C7 C11 1.527(3) . ? 
C7 H7 0.96(2) . ? 
C8 C9 1.527(3) . ? 
C8 H8A 0.99(2) . ? 
C8 H8B 1.03(2) . ? 
C9 C10 1.522(3) . ? 
C9 H9 0.93(2) . ? 
C10 C11 1.308(3) . ? 
C10 H10 0.99(2) . ? 
C11 H11 0.97(2) . ? 
O12 C12 1.202(2) . ? 
C12 O13 1.3259(19) . ? 
O13 C14 1.467(2) . ? 
C14 C19 1.511(3) . ? 
C14 C15 1.514(3) . ? 
C14 H14 0.982(17) . ? 
C15 C16 1.536(3) . ? 
C15 C20 1.541(3) . ? 
C15 H15 1.018(18) . ? 
C16 C17 1.519(3) . ? 
C16 H16B 1.00(2) . ? 
C16 H16A 0.93(2) . ? 
C17 C18 1.522(4) . ? 
C17 H17B 0.96(2) . ? 
C17 H17A 0.98(2) . ? 
C18 C19 1.525(3) . ? 
C18 C23 1.530(3) . ? 
C18 H18 0.99(2) . ? 
C19 H19B 1.048(19) . ? 
C19 H19A 0.97(2) . ? 
C20 C22 1.527(3) . ? 
C20 C21 1.530(3) . ? 
C20 H20 0.96(2) . ? 
C21 H21A 1.02(3) . ? 
C21 H21B 1.02(2) . ? 
C21 H21C 1.04(3) . ? 
C22 H22B 1.00(2) . ? 
C22 H22A 1.10(3) . ? 
C22 H22C 0.98(2) . ? 
C23 H23A 1.06(2) . ? 
C23 H23C 1.03(3) . ? 
C23 H23B 0.98(3) . ? 
  
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 N2 124.56(16) . . ? 
O1 C1 C6 122.68(17) . . ? 
N2 C1 C6 112.75(14) . . ? 
C12 N2 C1 126.98(13) . . ? 
C12 N2 C3 115.75(15) . . ? 
C1 N2 C3 115.91(15) . . ? 
C4 C3 N2 106.67(15) . . ? 
C4 C3 C9 113.96(16) . . ? 
N2 C3 C9 109.65(16) . . ? 
C4 C3 H3 109.3(11) . . ? 
N2 C3 H3 105.2(10) . . ? 
C9 C3 H3 111.6(10) . . ? 
C5 C4 C3 117.0(2) . . ? 
C5 C4 H4 121.7(11) . . ? 
C3 C4 H4 121.2(11) . . ? 
C4 C5 C6 115.9(2) . . ? 
C4 C5 H5 121.3(12) . . ? 
C6 C5 H5 122.7(12) . . ? 
C5 C6 C1 107.78(17) . . ? 
C5 C6 C7 113.38(14) . . ? 
C1 C6 C7 109.00(16) . . ? 
C5 C6 H6 110.9(12) . . ? 
C1 C6 H6 105.9(11) . . ? 
C7 C6 H6 109.6(12) . . ? 
C8 C7 C11 98.58(18) . . ? 
C8 C7 C6 111.02(17) . . ? 
C11 C7 C6 111.32(17) . . ? 
C8 C7 H7 115.1(12) . . ? 
C11 C7 H7 113.7(12) . . ? 
C6 C7 H7 107.1(12) . . ? 
C7 C8 C9 100.33(18) . . ? 
C7 C8 H8A 118.0(12) . . ? 
C9 C8 H8A 113.4(12) . . ? 
C7 C8 H8B 106.0(11) . . ? 
C9 C8 H8B 110.7(11) . . ? 
H8A C8 H8B 108.0(16) . . ? 
C10 C9 C8 98.69(18) . . ? 
C10 C9 C3 110.71(17) . . ? 
C8 C9 C3 111.15(15) . . ? 
C10 C9 H9 117.9(11) . . ? 
C8 C9 H9 112.2(12) . . ? 
C3 C9 H9 106.2(12) . . ? 
C11 C10 C9 109.65(17) . . ? 
C11 C10 H10 130.1(12) . . ? 
C9 C10 H10 119.9(13) . . ? 
C10 C11 C7 110.0(2) . . ? 
C10 C11 H11 129.3(11) . . ? 
C7 C11 H11 120.6(12) . . ? 
O12 C12 O13 124.96(18) . . ? 
O12 C12 N2 122.36(15) . . ? 
O13 C12 N2 112.68(16) . . ? 
C12 O13 C14 117.46(15) . . ? 
O13 C14 C19 108.06(16) . . ? 
O13 C14 C15 108.05(15) . . ? 
C19 C14 C15 111.85(15) . . ? 
O13 C14 H14 108.2(9) . . ? 
C19 C14 H14 110.2(10) . . ? 
C15 C14 H14 110.4(10) . . ? 
C14 C15 C16 106.90(18) . . ? 
C14 C15 C20 114.27(15) . . ? 
C16 C15 C20 114.97(18) . . ? 
C14 C15 H15 107.3(10) . . ? 
C16 C15 H15 107.1(10) . . ? 
C20 C15 H15 105.9(10) . . ? 
C17 C16 C15 111.7(2) . . ? 
C17 C16 H16B 109.4(13) . . ? 
C15 C16 H16B 111.8(12) . . ? 
C17 C16 H16A 111.2(13) . . ? 
C15 C16 H16A 109.2(14) . . ? 
H16B C16 H16A 103.4(18) . . ? 
C16 C17 C18 112.87(18) . . ? 
C16 C17 H17B 106.6(14) . . ? 
C18 C17 H17B 108.2(15) . . ? 
C16 C17 H17A 111.4(14) . . ? 
C18 C17 H17A 105.8(14) . . ? 
H17B C17 H17A 112.0(19) . . ? 
C17 C18 C19 111.08(19) . . ? 
C17 C18 C23 111.7(2) . . ? 
C19 C18 C23 110.6(2) . . ? 
C17 C18 H18 108.3(12) . . ? 
C19 C18 H18 108.3(11) . . ? 
C23 C18 H18 106.7(12) . . ? 
C14 C19 C18 111.72(19) . . ? 
C14 C19 H19B 106.4(10) . . ? 
C18 C19 H19B 112.7(9) . . ? 
C14 C19 H19A 114.1(11) . . ? 
C18 C19 H19A 108.5(11) . . ? 
H19B C19 H19A 103.2(15) . . ? 
C22 C20 C21 110.7(2) . . ? 
C22 C20 C15 111.65(18) . . ? 
C21 C20 C15 113.88(18) . . ? 
C22 C20 H20 109.1(11) . . ? 
C21 C20 H20 106.1(11) . . ? 
C15 C20 H20 104.9(11) . . ? 
C20 C21 H21A 109.8(12) . . ? 
C20 C21 H21B 109.3(13) . . ? 
H21A C21 H21B 106.2(19) . . ? 
C20 C21 H21C 112.9(15) . . ? 
H21A C21 H21C 113.3(18) . . ? 
H21B C21 H21C 105(2) . . ? 
C20 C22 H22B 107.7(13) . . ? 
C20 C22 H22A 113.5(16) . . ? 
H22B C22 H22A 107.9(19) . . ? 
C20 C22 H22C 109.0(14) . . ? 
H22B C22 H22C 113.2(19) . . ? 
H22A C22 H22C 106(2) . . ? 
C18 C23 H23A 104.9(12) . . ? 
C18 C23 H23C 110.7(15) . . ? 
H23A C23 H23C 105.2(18) . . ? 
C18 C23 H23B 111.8(15) . . ? 
H23A C23 H23B 111(2) . . ? 
H23C C23 H23B 113(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 N2 C12 -11.0(3) . . . . ? 
C6 C1 N2 C12 168.03(17) . . . . ? 
O1 C1 N2 C3 -177.10(19) . . . . ? 
C6 C1 N2 C3 2.0(2) . . . . ? 
C12 N2 C3 C4 142.06(17) . . . . ? 
C1 N2 C3 C4 -50.3(2) . . . . ? 
C12 N2 C3 C9 -94.1(2) . . . . ? 
C1 N2 C3 C9 73.6(2) . . . . ? 
N2 C3 C4 C5 49.5(2) . . . . ? 
C9 C3 C4 C5 -71.6(2) . . . . ? 
C3 C4 C5 C6 1.3(3) . . . . ? 
C4 C5 C6 C1 -51.5(2) . . . . ? 
C4 C5 C6 C7 69.3(2) . . . . ? 
O1 C1 C6 C5 -132.5(2) . . . . ? 
N2 C1 C6 C5 48.4(2) . . . . ? 
O1 C1 C6 C7 104.1(2) . . . . ? 
N2 C1 C6 C7 -75.0(2) . . . . ? 
C5 C6 C7 C8 -96.6(2) . . . . ? 
C1 C6 C7 C8 23.5(2) . . . . ? 
C5 C6 C7 C11 12.2(3) . . . . ? 
C1 C6 C7 C11 132.21(19) . . . . ? 
C11 C7 C8 C9 -43.92(19) . . . . ? 
C6 C7 C8 C9 72.95(19) . . . . ? 
C7 C8 C9 C10 44.40(19) . . . . ? 
C7 C8 C9 C3 -71.9(2) . . . . ? 
C4 C3 C9 C10 -13.6(2) . . . . ? 
N2 C3 C9 C10 -133.11(18) . . . . ? 
C4 C3 C9 C8 95.0(2) . . . . ? 
N2 C3 C9 C8 -24.5(2) . . . . ? 
C8 C9 C10 C11 -28.8(2) . . . . ? 
C3 C9 C10 C11 87.8(2) . . . . ? 
C9 C10 C11 C7 0.6(3) . . . . ? 
C8 C7 C11 C10 27.8(2) . . . . ? 
C6 C7 C11 C10 -88.8(2) . . . . ? 
C1 N2 C12 O12 -165.8(2) . . . . ? 
C3 N2 C12 O12 0.2(3) . . . . ? 
C1 N2 C12 O13 14.5(3) . . . . ? 
C3 N2 C12 O13 -179.46(17) . . . . ? 
O12 C12 O13 C14 11.5(3) . . . . ? 
N2 C12 O13 C14 -168.77(15) . . . . ? 
C12 O13 C14 C19 -114.65(18) . . . . ? 
C12 O13 C14 C15 124.15(17) . . . . ? 
O13 C14 C15 C16 179.78(15) . . . . ? 
C19 C14 C15 C16 61.0(2) . . . . ? 
O13 C14 C15 C20 -51.8(2) . . . . ? 
C19 C14 C15 C20 -170.65(18) . . . . ? 
C14 C15 C16 C17 -58.8(2) . . . . ? 
C20 C15 C16 C17 173.23(19) . . . . ? 
C15 C16 C17 C18 55.0(3) . . . . ? 
C16 C17 C18 C19 -49.8(3) . . . . ? 
C16 C17 C18 C23 -173.8(2) . . . . ? 
O13 C14 C19 C18 -177.54(16) . . . . ? 
C15 C14 C19 C18 -58.7(2) . . . . ? 
C17 C18 C19 C14 51.1(2) . . . . ? 
C23 C18 C19 C14 175.7(2) . . . . ? 
C14 C15 C20 C22 172.62(19) . . . . ? 
C16 C15 C20 C22 -63.2(2) . . . . ? 
C14 C15 C20 C21 -61.1(3) . . . . ? 
C16 C15 C20 C21 63.1(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.95 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.121 
_refine_diff_density_min   -0.132 
_refine_diff_density_rms    0.027 
