# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 207/363

data_kaus

_audit_creation_method            SHELXL
_chemical_name_systematic
; N-formyl-1,3beta,5,7alpha-tetramethylbicyclo[3.3.1]nonan-3alpha-amine
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C14 H25 N O'
_chemical_formula_structural      'C14 H25 N O'
_chemical_formula_analytical      'C14 H25 N O'
_chemical_formula_sum             'C14 H25 N O'
_chemical_formula_weight          223.35
_chemical_melting_point           381-383
_chemical_compound_source         ?

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            triclinic
_symmetry_space_group_name_H-M    'P-1'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    8.883(2)
_cell_length_b                    12.104(2)
_cell_length_c                    13.479(3)
_cell_angle_alpha                 88.19(3)
_cell_angle_beta                  84.38(3)
_cell_angle_gamma                 85.53(3)
_cell_volume                      1437.5(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     20
_cell_measurement_theta_min       10
_cell_measurement_theta_max       12

_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.032
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              496
_exptl_absorpt_coefficient_mu     0.064
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Syntex P2~1~ diffractometer'
_diffrn_measurement_method        \q/2\q
_diffrn_standards_number          2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   2h
_diffrn_standards_decay_%         0
_diffrn_reflns_number             2147
_diffrn_reflns_av_R_equivalents   0.0308
_diffrn_reflns_av_sigmaI/netI     0.0642
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.52
_diffrn_reflns_theta_max          21.04
_reflns_number_total              2000
_reflns_number_observed           1510
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Syntex P2~1~ software 1975'
_computing_cell_refinement        'Syntex P2~1~ software 1975'
_computing_data_reduction         'XTL system software'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'ORTEP II implemented on IBM-PC/AT'
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 20 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1980
_refine_ls_number_parameters      289
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1156
_refine_ls_R_factor_obs           0.0846
_refine_ls_wR_factor_all          0.2150
_refine_ls_wR_factor_obs          0.1832
_refine_ls_goodness_of_fit_all    1.114
_refine_ls_goodness_of_fit_obs    1.164
_refine_ls_restrained_S_all       1.181
_refine_ls_restrained_S_obs       1.164
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
O1A O 0.1170(6) 0.5261(4) -0.2626(4) 0.097(2) Uani 1 d . .
C2A C 0.2549(9) 0.5263(6) -0.2612(6) 0.079(2) Uani 1 d . .
H2A H 0.3155(9) 0.4911(6) -0.3128(6) 0.094 Uiso 1 calc R .
N3A N 0.3248(6) 0.5725(4) -0.1925(5) 0.064(2) Uani 1 d . .
H3A H 0.4203(6) 0.5783(4) -0.2068(5) 0.077 Uiso 1 calc R .
C4A C 0.2617(7) 0.6146(6) -0.0963(5) 0.059(2) Uani 1 d . .
C5A C 0.3875(8) 0.6709(7) -0.0485(6) 0.086(3) Uani 1 d . .
H5A1 H 0.3611(8) 0.6715(7) 0.0230(6) 0.104 Uiso 1 calc R .
H5A2 H 0.4814(8) 0.6246(7) -0.0603(6) 0.104 Uiso 1 calc R .
C6A C 0.4192(10) 0.7900(7) -0.0839(7) 0.084(3) Uani 1 d . .
C7A C 0.4798(9) 0.8006(7) -0.1940(8) 0.093(3) Uani 1 d . .
H7A1 H 0.5752(9) 0.8352(7) -0.1976(8) 0.112 Uiso 1 calc R .
H7A2 H 0.5017(9) 0.7265(7) -0.2197(8) 0.112 Uiso 1 calc R .
C8A C 0.3786(9) 0.8652(7) -0.2618(7) 0.089(3) Uani 1 d . .
H8A H 0.3745(9) 0.9434(7) -0.2444(7) 0.107 Uiso 1 calc R .
C9A C 0.2146(8) 0.8261(6) -0.2423(6) 0.077(2) Uani 1 d . .
H9A1 H 0.1466(8) 0.8773(6) -0.2766(6) 0.092 Uiso 1 calc R .
H9A2 H 0.2133(8) 0.7540(6) -0.2715(6) 0.092 Uiso 1 calc R .
C10A C 0.1529(8) 0.8177(6) -0.1335(6) 0.069(2) Uani 1 d . .
C11A C 0.1238(7) 0.6992(6) -0.1003(5) 0.063(2) Uani 1 d . .
H11A H 0.0569(7) 0.6714(6) -0.1448(5) 0.076 Uiso 1 calc R .
H11B H 0.0694(7) 0.7015(6) -0.0343(5) 0.076 Uiso 1 calc R .
C12A C 0.2656(9) 0.8585(6) -0.0664(6) 0.090(3) Uani 1 d . .
H12C H 0.2260(9) 0.8511(6) 0.0030(6) 0.108 Uiso 1 calc R .
H12D H 0.2794(9) 0.9362(6) -0.0811(6) 0.108 Uiso 1 calc R .
C13A C 0.2174(9) 0.5152(7) -0.0302(6) 0.089(3) Uani 1 d . .
H13A H 0.3036(9) 0.4625(7) -0.0278(6) 0.133 Uiso 1 calc R .
H13B H 0.1369(9) 0.4810(7) -0.0572(6) 0.133 Uiso 1 calc R .
H13C H 0.1838(9) 0.5396(7) 0.0359(6) 0.133 Uiso 1 calc R .
C14A C 0.4345(10) 0.8564(9) -0.3710(8) 0.130(4) Uani 1 d . .
H14D H 0.3654(10) 0.8991(9) -0.4102(8) 0.194 Uiso 1 calc R .
H14E H 0.4406(10) 0.7802(9) -0.3897(8) 0.194 Uiso 1 calc R .
H14F H 0.5332(10) 0.8842(9) -0.3824(8) 0.194 Uiso 1 calc R .
C15A C 0.5322(11) 0.8304(8) -0.0143(8) 0.151(5) Uani 1 d . .
H15D H 0.4911(11) 0.8228(8) 0.0539(8) 0.227 Uiso 1 calc R .
H15E H 0.5484(11) 0.9068(8) -0.0296(8) 0.227 Uiso 1 calc R .
H15F H 0.6270(11) 0.7865(8) -0.0243(8) 0.227 Uiso 1 calc R .
C16A C -0.0007(9) 0.8870(7) -0.1170(7) 0.110(3) Uani 1 d . .
H16A H -0.0393(9) 0.8815(7) -0.0481(7) 0.165 Uiso 1 calc R .
H16B H -0.0716(9) 0.8595(7) -0.1578(7) 0.165 Uiso 1 calc R .
H16C H 0.0133(9) 0.9632(7) -0.1349(7) 0.165 Uiso 1 calc R .
O1B O 0.3668(6) 0.5047(5) 0.2319(5) 0.111(2) Uani 1 d . .
C2B C 0.2295(9) 0.5010(6) 0.2557(6) 0.073(2) Uani 1 d . .
H2B H 0.1783(9) 0.4559(6) 0.2179(6) 0.087 Uiso 1 calc R .
N3B N 0.1480(6) 0.5534(4) 0.3282(4) 0.057(2) Uani 1 d . .
H3B H 0.0520(6) 0.5463(4) 0.3331(4) 0.068 Uiso 1 calc R .
C4B C 0.2032(7) 0.6235(6) 0.4022(5) 0.056(2) Uani 1 d . .
C5B C 0.2840(8) 0.7213(6) 0.3531(6) 0.074(2) Uani 1 d . .
H5B1 H 0.3429(8) 0.6959(6) 0.2926(6) 0.089 Uiso 1 calc R .
H5B2 H 0.3548(8) 0.7437(6) 0.3977(6) 0.089 Uiso 1 calc R .
C6B C 0.1791(9) 0.8256(6) 0.3260(6) 0.074(2) Uani 1 d . .
C7B C 0.0808(9) 0.8007(6) 0.2413(6) 0.082(2) Uani 1 d . .
H7B1 H 0.1043(9) 0.8499(6) 0.1847(6) 0.098 Uiso 1 calc R .
H7B2 H 0.1068(9) 0.7252(6) 0.2200(6) 0.098 Uiso 1 calc R .
C8B C -0.0903(9) 0.8151(6) 0.2736(7) 0.081(2) Uani 1 d . .
H8B H -0.1169(9) 0.8939(6) 0.2861(7) 0.098 Uiso 1 calc R .
C9B C -0.1288(8) 0.7519(6) 0.3684(6) 0.079(2) Uani 1 d . .
H9B1 H -0.1239(8) 0.6737(6) 0.3538(6) 0.095 Uiso 1 calc R .
H9B2 H -0.2326(8) 0.7741(6) 0.3931(6) 0.095 Uiso 1 calc R .
C10B C -0.0236(8) 0.7679(6) 0.4530(6) 0.070(2) Uani 1 d . .
C11B C 0.0720(7) 0.6626(6) 0.4764(5) 0.067(2) Uani 1 d . .
H11C H 0.1127(7) 0.6724(6) 0.5394(5) 0.081 Uiso 1 calc R .
H11D H 0.0046(7) 0.6031(6) 0.4865(5) 0.081 Uiso 1 calc R .
C12B C 0.0798(9) 0.8576(6) 0.4199(6) 0.085(3) Uani 1 d . .
H12A H 0.1433(9) 0.8702(6) 0.4724(6) 0.101 Uiso 1 calc R .
H12B H 0.0195(9) 0.9261(6) 0.4075(6) 0.101 Uiso 1 calc R .
C13B C 0.3188(8) 0.5484(6) 0.4573(6) 0.090(3) Uani 1 d . .
H13D H 0.4022(8) 0.5234(6) 0.4107(6) 0.135 Uiso 1 calc R .
H13E H 0.2704(8) 0.4856(6) 0.4870(6) 0.135 Uiso 1 calc R .
H13F H 0.3557(8) 0.5897(6) 0.5083(6) 0.135 Uiso 1 calc R .
C14B C -0.1792(10) 0.7823(8) 0.1885(7) 0.121(3) Uani 1 d . .
H14A H -0.1505(10) 0.8251(8) 0.1295(7) 0.181 Uiso 1 calc R .
H14B H -0.2859(10) 0.7964(8) 0.2071(7) 0.181 Uiso 1 calc R .
H14C H -0.1568(10) 0.7049(8) 0.1758(7) 0.181 Uiso 1 calc R .
C15B C 0.2857(10) 0.9173(7) 0.2941(8) 0.120(3) Uani 1 d . .
H15A H 0.3481(10) 0.8962(7) 0.2346(8) 0.180 Uiso 1 calc R .
H15B H 0.3490(10) 0.9278(7) 0.3464(8) 0.180 Uiso 1 calc R .
H15C H 0.2266(10) 0.9852(7) 0.2816(8) 0.180 Uiso 1 calc R .
C16B C -0.1240(9) 0.8038(7) 0.5477(7) 0.115(3) Uani 1 d . .
H16D H -0.1900(9) 0.7467(7) 0.5689(7) 0.172 Uiso 1 calc R .
H16E H -0.1837(9) 0.8711(7) 0.5338(7) 0.172 Uiso 1 calc R .
H16F H -0.0610(9) 0.8162(7) 0.5997(7) 0.172 Uiso 1 calc R .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
O1A 0.043(3) 0.116(5) 0.140(5) -0.038(4) -0.031(3) -0.018(3)
C2A 0.064(6) 0.071(6) 0.105(7) -0.032(5) -0.016(5) -0.010(5)
N3A 0.038(3) 0.066(4) 0.091(5) -0.024(4) -0.014(3) -0.007(3)
C4A 0.052(5) 0.066(5) 0.061(5) -0.011(5) -0.024(4) 0.003(4)
C5A 0.067(5) 0.093(7) 0.105(7) -0.023(5) -0.050(5) 0.017(5)
C6A 0.088(6) 0.065(6) 0.110(8) -0.041(5) -0.045(6) -0.007(5)
C7A 0.058(5) 0.086(6) 0.140(9) -0.028(6) -0.019(6) -0.018(5)
C8A 0.078(6) 0.084(6) 0.109(8) -0.007(6) -0.009(6) -0.025(5)
C9A 0.060(5) 0.067(5) 0.106(8) 0.004(5) -0.026(5) 0.002(4)
C10A 0.064(5) 0.066(6) 0.074(6) -0.010(5) -0.003(5) 0.018(4)
C11A 0.041(4) 0.076(6) 0.072(5) -0.008(4) -0.001(4) 0.008(4)
C12A 0.103(7) 0.073(6) 0.099(7) -0.037(5) -0.032(6) 0.010(5)
C13A 0.083(6) 0.090(6) 0.092(6) 0.010(5) -0.020(5) 0.015(5)
C14A 0.096(7) 0.165(10) 0.133(10) -0.010(7) -0.006(7) -0.054(7)
C15A 0.132(9) 0.130(9) 0.212(11) -0.073(8) -0.091(8) -0.017(7)
C16A 0.080(6) 0.086(6) 0.160(9) -0.011(6) -0.019(6) 0.035(5)
O1B 0.042(3) 0.132(5) 0.157(6) -0.058(4) -0.001(3) 0.008(3)
C2B 0.054(6) 0.068(5) 0.097(7) -0.020(5) -0.012(5) 0.005(4)
N3B 0.027(3) 0.063(4) 0.082(4) -0.020(4) -0.013(3) 0.002(3)
C4B 0.049(4) 0.054(4) 0.069(5) -0.004(4) -0.024(4) 0.000(4)
C5B 0.059(5) 0.077(6) 0.092(6) -0.017(5) -0.022(4) -0.013(5)
C6B 0.071(5) 0.052(5) 0.102(7) -0.004(5) -0.014(5) -0.023(5)
C7B 0.087(6) 0.057(5) 0.106(7) -0.010(5) -0.023(5) -0.008(4)
C8B 0.078(6) 0.058(5) 0.113(7) -0.008(5) -0.034(5) -0.002(4)
C9B 0.054(5) 0.063(5) 0.118(7) -0.013(5) -0.009(5) 0.012(4)
C10B 0.064(5) 0.072(6) 0.076(6) -0.019(5) -0.016(5) 0.001(5)
C11B 0.058(5) 0.077(5) 0.070(5) -0.022(4) -0.020(4) -0.004(4)
C12B 0.087(6) 0.061(5) 0.108(7) -0.028(5) -0.020(5) 0.005(5)
C13B 0.067(5) 0.098(6) 0.107(7) 0.009(5) -0.038(5) 0.013(5)
C14B 0.114(8) 0.124(8) 0.135(8) -0.004(7) -0.060(7) -0.007(6)
C15B 0.099(7) 0.081(6) 0.185(10) 0.001(6) -0.010(7) -0.034(6)
C16B 0.091(7) 0.118(7) 0.132(8) -0.053(6) 0.022(6) -0.007(6)

_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
O1A C2A 1.227(8) . ?
C2A N3A 1.324(8) . ?
N3A C4A 1.453(8) . ?
C4A C13A 1.527(9) . ?
C4A C11A 1.538(9) . ?
C4A C5A 1.554(9) . ?
C5A C6A 1.543(11) . ?
C6A C7A 1.534(11) . ?
C6A C12A 1.542(10) . ?
C6A C15A 1.554(10) . ?
C7A C8A 1.503(10) . ?
C8A C14A 1.511(11) . ?
C8A C9A 1.562(10) . ?
C9A C10A 1.517(9) . ?
C10A C11A 1.523(9) . ?
C10A C12A 1.532(9) . ?
C10A C16A 1.546(9) . ?
O1B C2B 1.235(8) . ?
C2B N3B 1.308(8) . ?
N3B C4B 1.473(8) . ?
C4B C11B 1.515(8) . ?
C4B C5B 1.531(9) . ?
C4B C13B 1.547(8) . ?
C5B C6B 1.565(9) . ?
C6B C12B 1.513(10) . ?
C6B C15B 1.539(10) . ?
C6B C7B 1.554(10) . ?
C7B C8B 1.538(10) . ?
C8B C9B 1.492(10) . ?
C8B C14B 1.534(10) . ?
C9B C10B 1.570(9) . ?
C10B C12B 1.506(10) . ?
C10B C11B 1.518(9) . ?
C10B C16B 1.538(10) . ?

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
O1A C2A N3A 125.5(7) . . ?
C2A N3A C4A 128.8(6) . . ?
N3A C4A C13A 107.4(6) . . ?
N3A C4A C11A 114.7(5) . . ?
C13A C4A C11A 109.6(6) . . ?
N3A C4A C5A 108.5(6) . . ?
C13A C4A C5A 108.3(6) . . ?
C11A C4A C5A 108.2(6) . . ?
C6A C5A C4A 117.7(6) . . ?
C7A C6A C12A 109.4(7) . . ?
C7A C6A C5A 114.2(7) . . ?
C12A C6A C5A 105.4(7) . . ?
C7A C6A C15A 111.5(8) . . ?
C12A C6A C15A 109.6(6) . . ?
C5A C6A C15A 106.4(7) . . ?
C8A C7A C6A 116.7(7) . . ?
C7A C8A C14A 113.4(8) . . ?
C7A C8A C9A 109.2(7) . . ?
C14A C8A C9A 110.4(7) . . ?
C10A C9A C8A 115.4(7) . . ?
C9A C10A C11A 112.3(6) . . ?
C9A C10A C12A 110.5(7) . . ?
C11A C10A C12A 107.4(6) . . ?
C9A C10A C16A 109.8(6) . . ?
C11A C10A C16A 106.8(6) . . ?
C12A C10A C16A 110.0(6) . . ?
C10A C11A C4A 117.9(6) . . ?
C10A C12A C6A 109.8(5) . . ?
O1B C2B N3B 127.2(7) . . ?
C2B N3B C4B 126.9(6) . . ?
N3B C4B C11B 109.5(5) . . ?
N3B C4B C5B 112.0(6) . . ?
C11B C4B C5B 111.4(6) . . ?
N3B C4B C13B 106.2(5) . . ?
C11B C4B C13B 109.1(6) . . ?
C5B C4B C13B 108.5(6) . . ?
C4B C5B C6B 115.9(6) . . ?
C12B C6B C15B 110.1(7) . . ?
C12B C6B C7B 110.8(6) . . ?
C15B C6B C7B 111.4(7) . . ?
C12B C6B C5B 107.1(6) . . ?
C15B C6B C5B 106.0(6) . . ?
C7B C6B C5B 111.2(6) . . ?
C8B C7B C6B 112.7(7) . . ?
C9B C8B C14B 112.7(7) . . ?
C9B C8B C7B 110.9(6) . . ?
C14B C8B C7B 109.6(7) . . ?
C8B C9B C10B 114.9(6) . . ?
C12B C10B C11B 109.0(6) . . ?
C12B C10B C16B 109.4(7) . . ?
C11B C10B C16B 109.0(7) . . ?
C12B C10B C9B 108.5(7) . . ?
C11B C10B C9B 112.3(6) . . ?
C16B C10B C9B 108.5(6) . . ?
C4B C11B C10B 119.1(6) . . ?
C10B C12B C6B 110.8(6) . . ?

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
 O1A C2A N3A C4A 12.2(12) . . . . ?
 C2A N3A C4A C13A 68.6(8) . . . . ?
 C2A N3A C4A C11A -53.5(10) . . . . ?
 C2A N3A C4A C5A -174.5(7) . . . . ?
 N3A C4A C5A C6A 80.5(8) . . . . ?
 C13A C4A C5A C6A -163.1(7) . . . . ?
 C11A C4A C5A C6A -44.4(9) . . . . ?
 C4A C5A C6A C7A -64.1(9) . . . . ?
 C4A C5A C6A C12A 56.0(9) . . . . ?
 C4A C5A C6A C15A 172.4(7) . . . . ?
 C12A C6A C7A C8A -4.1(9) . . . . ?
 C5A C6A C7A C8A 113.7(8) . . . . ?
 C15A C6A C7A C8A -125.6(8) . . . . ?
 C6A C7A C8A C14A -170.7(7) . . . . ?
 C6A C7A C8A C9A -47.1(9) . . . . ?
 C7A C8A C9A C10A 47.4(9) . . . . ?
 C14A C8A C9A C10A 172.9(7) . . . . ?
 C8A C9A C10A C11A -115.9(7) . . . . ?
 C8A C9A C10A C12A 4.0(9) . . . . ?
 C8A C9A C10A C16A 125.5(7) . . . . ?
 C9A C10A C11A C4A 67.1(8) . . . . ?
 C12A C10A C11A C4A -54.6(8) . . . . ?
 C16A C10A C11A C4A -172.6(6) . . . . ?
 N3A C4A C11A C10A -78.0(8) . . . . ?
 C13A C4A C11A C10A 161.1(6) . . . . ?
 C5A C4A C11A C10A 43.2(9) . . . . ?
 C9A C10A C12A C6A -58.0(9) . . . . ?
 C11A C10A C12A C6A 64.8(9) . . . . ?
 C16A C10A C12A C6A -179.4(7) . . . . ?
 C7A C6A C12A C10A 58.4(9) . . . . ?
 C5A C6A C12A C10A -64.8(9) . . . . ?
 C15A C6A C12A C10A -179.0(8) . . . . ?
 O1B C2B N3B C4B -4.3(12) . . . . ?
 C2B N3B C4B C11B -176.7(6) . . . . ?
 C2B N3B C4B C5B 59.3(8) . . . . ?
 C2B N3B C4B C13B -59.0(9) . . . . ?
 N3B C4B C5B C6B 83.4(7) . . . . ?
 C11B C4B C5B C6B -39.6(8) . . . . ?
 C13B C4B C5B C6B -159.7(6) . . . . ?
 C4B C5B C6B C12B 53.6(8) . . . . ?
 C4B C5B C6B C15B 171.2(7) . . . . ?
 C4B C5B C6B C7B -67.6(9) . . . . ?
 C12B C6B C7B C8B 0.2(9) . . . . ?
 C15B C6B C7B C8B -122.8(7) . . . . ?
 C5B C6B C7B C8B 119.2(7) . . . . ?
 C6B C7B C8B C9B -51.5(8) . . . . ?
 C6B C7B C8B C14B -176.5(6) . . . . ?
 C14B C8B C9B C10B 170.7(6) . . . . ?
 C7B C8B C9B C10B 47.4(8) . . . . ?
 C8B C9B C10B C12B 7.5(9) . . . . ?
 C8B C9B C10B C11B -113.1(7) . . . . ?
 C8B C9B C10B C16B 126.3(7) . . . . ?
 N3B C4B C11B C10B -87.3(7) . . . . ?
 C5B C4B C11B C10B 37.2(8) . . . . ?
 C13B C4B C11B C10B 156.9(6) . . . . ?
 C12B C10B C11B C4B -48.0(8) . . . . ?
 C16B C10B C11B C4B -167.4(6) . . . . ?
 C9B C10B C11B C4B 72.3(8) . . . . ?
 C11B C10B C12B C6B 61.5(8) . . . . ?
 C16B C10B C12B C6B -179.3(6) . . . . ?
 C9B C10B C12B C6B -61.1(8) . . . . ?
 C15B C6B C12B C10B -179.1(7) . . . . ?
 C7B C6B C12B C10B 57.1(8) . . . . ?
 C5B C6B C12B C10B -64.3(7) . . . . ?

_refine_diff_density_max    0.179
_refine_diff_density_min   -0.270
_refine_diff_density_rms    0.049