# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2008


data_global

_journal_coden_Cambridge         177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Ying-Chun Chen.'
'Wei Du.'
'Xin Feng.'
'Tai-Ran Kang.'
'Jian-Wu Xie.'

_publ_contact_author_name        'Prof Ying-Chun Chen'
_publ_contact_author_email       YCCHENHUAXI@YAHOO.COM.CN

_publ_section_title              
;
Stereoselective Desymmetrisation of Prochiral
alfa,alfa-Dicyanoalkenes via Domino Michael-Michael Addition Reactions
;

# Attachment '4c.cif'

data_4c
_database_code_depnum_ccdc_archive 'CCDC 690120'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 Cl N2 O'
_chemical_formula_weight         340.84
_chemical_absolute_configuration ad

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'
Cl Cl 0.1484 0.1585 '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)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.0880(12)
_cell_length_b                   14.543(3)
_cell_length_c                   9.779(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.63(3)
_cell_angle_gamma                90.00
_cell_volume                     865.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2732
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.9

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5433
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3325
_reflns_number_gt                2932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalclear (Rigaku/MSC Inc.,2005)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^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    constr
_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   0.01(4)
_refine_ls_number_reflns         3325
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 0.78505(7) 0.25889(3) -0.41226(4) 0.02491(12) Uani 1 1 d . . .
N1 N 0.1558(3) 0.48600(12) 0.62817(16) 0.0270(4) Uani 1 1 d . . .
N2 N 0.7196(3) 0.55366(12) 0.42914(15) 0.0236(4) Uani 1 1 d . . .
O1 O -0.1116(2) 0.58223(9) 0.07636(13) 0.0281(3) Uani 1 1 d . . .
C1 C 0.1660(3) 0.53401(11) 0.25336(16) 0.0166(4) Uani 1 1 d . . .
H1A H 0.2899 0.5775 0.2654 0.020 Uiso 1 1 calc R . .
H1B H 0.0523 0.5508 0.3206 0.020 Uiso 1 1 calc R . .
C2 C 0.0678(3) 0.54666(11) 0.10667(17) 0.0175(4) Uani 1 1 d . . .
C3 C 0.2087(3) 0.51232(12) 0.00126(16) 0.0188(4) Uani 1 1 d . . .
H3A H 0.3428 0.5506 -0.0031 0.023 Uiso 1 1 calc R . .
H3B H 0.1319 0.5164 -0.0883 0.023 Uiso 1 1 calc R . .
C4 C 0.2734(3) 0.41114(12) 0.02997(16) 0.0155(4) Uani 1 1 d . . .
H4 H 0.1343 0.3748 0.0340 0.019 Uiso 1 1 calc R . .
C5 C 0.3955(3) 0.40047(12) 0.17714(17) 0.0141(3) Uani 1 1 d . . .
H5 H 0.5299 0.4400 0.1764 0.017 Uiso 1 1 calc R . .
C6 C 0.2492(3) 0.43536(11) 0.28639(16) 0.0138(3) Uani 1 1 d . . .
C7 C 0.0555(3) 0.36906(12) 0.29601(18) 0.0177(4) Uani 1 1 d . . .
H7A H -0.0313 0.3719 0.2099 0.021 Uiso 1 1 calc R . .
H7B H -0.0409 0.3889 0.3714 0.021 Uiso 1 1 calc R . .
C8 C 0.1278(3) 0.26924(12) 0.32135(17) 0.0192(4) Uani 1 1 d . . .
H8A H 0.2018 0.2653 0.4118 0.023 Uiso 1 1 calc R . .
H8B H -0.0040 0.2294 0.3238 0.023 Uiso 1 1 calc R . .
C9 C 0.2767(3) 0.23484(11) 0.21685(17) 0.0176(4) Uani 1 1 d . . .
H9 H 0.1973 0.2323 0.1269 0.021 Uiso 1 1 calc R . .
C10 C 0.4690(3) 0.30090(11) 0.20657(17) 0.0161(3) Uani 1 1 d . . .
H10A H 0.5671 0.2801 0.1327 0.019 Uiso 1 1 calc R . .
H10B H 0.5540 0.2995 0.2934 0.019 Uiso 1 1 calc R . .
C11 C 0.4044(3) 0.37240(11) -0.07929(16) 0.0150(4) Uani 1 1 d . . .
C12 C 0.6022(3) 0.41330(12) -0.10714(17) 0.0172(4) Uani 1 1 d . . .
H12 H 0.6538 0.4645 -0.0557 0.021 Uiso 1 1 calc R . .
C13 C 0.7194(3) 0.37813(12) -0.20952(17) 0.0185(4) Uani 1 1 d . . .
H13 H 0.8569 0.4045 -0.2327 0.022 Uiso 1 1 calc R . .
C14 C 0.6384(3) 0.30239(12) -0.28229(16) 0.0176(4) Uani 1 1 d . . .
C15 C 0.4442(3) 0.26017(14) -0.25731(15) 0.0183(3) Uani 1 1 d . . .
H15 H 0.3941 0.2088 -0.3089 0.022 Uiso 1 1 calc R . .
C16 C 0.3288(3) 0.29589(12) -0.15527(17) 0.0179(4) Uani 1 1 d . . .
H16 H 0.1915 0.2691 -0.1329 0.021 Uiso 1 1 calc R . .
C17 C 0.3902(3) 0.43854(12) 0.43161(16) 0.0158(4) Uani 1 1 d . . .
H17 H 0.4475 0.3753 0.4506 0.019 Uiso 1 1 calc R . .
C18 C 0.2591(3) 0.46536(13) 0.54230(18) 0.0184(4) Uani 1 1 d . . .
C19 C 0.5782(3) 0.50257(12) 0.43176(16) 0.0181(4) Uani 1 1 d . . .
C20 C 0.3636(3) 0.13856(13) 0.25292(18) 0.0251(4) Uani 1 1 d . . .
H20A H 0.4466 0.1413 0.3392 0.038 Uiso 1 1 calc R . .
H20B H 0.4598 0.1169 0.1800 0.038 Uiso 1 1 calc R . .
H20C H 0.2398 0.0961 0.2625 0.038 Uiso 1 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
Cl1 0.0310(2) 0.0255(2) 0.0185(2) 0.0001(2) 0.01229(16) 0.0066(2)
N1 0.0257(8) 0.0385(10) 0.0171(8) -0.0013(7) 0.0090(7) 0.0007(8)
N2 0.0196(8) 0.0300(9) 0.0211(8) -0.0036(7) 0.0063(7) 0.0009(7)
O1 0.0294(7) 0.0296(7) 0.0253(7) -0.0024(6) -0.0005(6) 0.0132(6)
C1 0.0188(8) 0.0157(8) 0.0155(8) -0.0010(7) 0.0029(7) 0.0014(7)
C2 0.0214(9) 0.0115(8) 0.0197(9) -0.0009(7) 0.0008(7) 0.0000(7)
C3 0.0267(9) 0.0192(8) 0.0106(8) 0.0019(7) 0.0028(7) 0.0052(7)
C4 0.0181(8) 0.0140(8) 0.0144(9) 0.0009(7) 0.0051(7) -0.0004(7)
C5 0.0144(8) 0.0159(8) 0.0120(8) -0.0003(6) 0.0054(6) -0.0007(7)
C6 0.0142(8) 0.0164(8) 0.0109(8) -0.0017(7) 0.0030(6) 0.0004(6)
C7 0.0165(9) 0.0201(9) 0.0167(8) -0.0019(7) 0.0063(7) -0.0013(7)
C8 0.0240(8) 0.0160(9) 0.0177(8) -0.0007(8) 0.0078(7) -0.0011(8)
C9 0.0245(9) 0.0157(9) 0.0127(8) 0.0004(6) 0.0037(7) 0.0014(7)
C10 0.0183(8) 0.0177(8) 0.0125(8) 0.0009(7) 0.0046(6) 0.0042(7)
C11 0.0190(9) 0.0156(8) 0.0104(8) 0.0016(7) 0.0017(7) 0.0013(7)
C12 0.0209(9) 0.0157(8) 0.0150(9) -0.0002(7) 0.0039(7) -0.0015(7)
C13 0.0177(9) 0.0220(9) 0.0159(9) 0.0044(7) 0.0062(7) -0.0001(7)
C14 0.0225(9) 0.0199(9) 0.0105(8) 0.0014(7) 0.0061(7) 0.0055(7)
C15 0.0237(8) 0.0161(7) 0.0151(8) -0.0025(8) 0.0033(6) -0.0012(8)
C16 0.0195(9) 0.0176(8) 0.0167(8) 0.0001(7) 0.0044(7) -0.0024(7)
C17 0.0173(9) 0.0161(8) 0.0141(8) 0.0001(7) 0.0045(7) 0.0015(7)
C18 0.0207(9) 0.0187(9) 0.0157(9) 0.0002(7) 0.0013(7) -0.0014(7)
C19 0.0192(9) 0.0223(9) 0.0128(8) -0.0027(7) 0.0032(7) 0.0054(8)
C20 0.0375(11) 0.0168(9) 0.0213(10) 0.0020(8) 0.0098(8) 0.0043(8)

_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
Cl1 C14 1.6844(17) . ?
N1 C18 1.096(2) . ?
N2 C19 1.138(2) . ?
O1 C2 1.242(2) . ?
C1 C6 1.554(2) . ?
C1 C2 1.559(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.438(2) . ?
C3 C4 1.548(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.454(2) . ?
C4 C5 1.620(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.487(2) . ?
C5 C10 1.542(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.527(2) . ?
C6 C17 1.652(2) . ?
C7 C8 1.536(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.462(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(2) . ?
C9 C20 1.537(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.373(2) . ?
C11 C16 1.412(2) . ?
C12 C13 1.337(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(2) . ?
C15 C16 1.332(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.407(2) . ?
C17 C19 1.476(2) . ?
C17 H17 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C6 C1 C2 114.90(13) . . ?
C6 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C6 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O1 C2 C3 120.24(16) . . ?
O1 C2 C1 126.61(15) . . ?
C3 C2 C1 113.15(15) . . ?
C2 C3 C4 110.66(14) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C11 C4 C3 112.07(14) . . ?
C11 C4 C5 111.47(13) . . ?
C3 C4 C5 111.45(13) . . ?
C11 C4 H4 107.2 . . ?
C3 C4 H4 107.2 . . ?
C5 C4 H4 107.2 . . ?
C6 C5 C10 111.17(13) . . ?
C6 C5 C4 109.46(13) . . ?
C10 C5 C4 112.65(13) . . ?
C6 C5 H5 107.8 . . ?
C10 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C5 C6 C7 107.32(13) . . ?
C5 C6 C1 111.23(13) . . ?
C7 C6 C1 110.19(13) . . ?
C5 C6 C17 108.52(13) . . ?
C7 C6 C17 111.04(13) . . ?
C1 C6 C17 108.54(13) . . ?
C6 C7 C8 112.72(14) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 112.92(13) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 108.31(14) . . ?
C8 C9 C20 111.47(14) . . ?
C10 C9 C20 109.15(14) . . ?
C8 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C20 C9 H9 109.3 . . ?
C9 C10 C5 112.60(14) . . ?
C9 C10 H10A 109.1 . . ?
C5 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C5 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C16 121.23(15) . . ?
C12 C11 C4 117.85(15) . . ?
C16 C11 C4 120.92(15) . . ?
C13 C12 C11 117.32(16) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 119.62(16) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 124.61(16) . . ?
C15 C14 Cl1 115.84(14) . . ?
C13 C14 Cl1 119.54(13) . . ?
C16 C15 C14 115.23(17) . . ?
C16 C15 H15 122.4 . . ?
C14 C15 H15 122.4 . . ?
C15 C16 C11 121.99(16) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 C17 C19 105.71(15) . . ?
C18 C17 C6 112.05(14) . . ?
C19 C17 C6 114.47(13) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C6 C17 H17 108.1 . . ?
N1 C18 C17 179.5(2) . . ?
N2 C19 C17 177.86(19) . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 C1 C2 O1 129.93(18) . . . . ?
C6 C1 C2 C3 -50.29(19) . . . . ?
O1 C2 C3 C4 -126.72(17) . . . . ?
C1 C2 C3 C4 53.47(19) . . . . ?
C2 C3 C4 C11 176.29(14) . . . . ?
C2 C3 C4 C5 -58.01(19) . . . . ?
C11 C4 C5 C6 -176.28(14) . . . . ?
C3 C4 C5 C6 57.69(17) . . . . ?
C11 C4 C5 C10 -52.06(18) . . . . ?
C3 C4 C5 C10 -178.09(13) . . . . ?
C10 C5 C6 C7 -56.66(18) . . . . ?
C4 C5 C6 C7 68.43(16) . . . . ?
C10 C5 C6 C1 -177.26(14) . . . . ?
C4 C5 C6 C1 -52.17(17) . . . . ?
C10 C5 C6 C17 63.41(16) . . . . ?
C4 C5 C6 C17 -171.50(12) . . . . ?
C2 C1 C6 C5 49.72(18) . . . . ?
C2 C1 C6 C7 -69.17(17) . . . . ?
C2 C1 C6 C17 169.04(13) . . . . ?
C5 C6 C7 C8 55.85(18) . . . . ?
C1 C6 C7 C8 177.10(13) . . . . ?
C17 C6 C7 C8 -62.60(17) . . . . ?
C6 C7 C8 C9 -57.0(2) . . . . ?
C7 C8 C9 C10 54.24(19) . . . . ?
C7 C8 C9 C20 174.34(15) . . . . ?
C8 C9 C10 C5 -55.81(19) . . . . ?
C20 C9 C10 C5 -177.34(14) . . . . ?
C6 C5 C10 C9 59.39(19) . . . . ?
C4 C5 C10 C9 -63.89(18) . . . . ?
C3 C4 C11 C12 60.7(2) . . . . ?
C5 C4 C11 C12 -65.0(2) . . . . ?
C3 C4 C11 C16 -118.51(18) . . . . ?
C5 C4 C11 C16 115.81(17) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C4 C11 C12 C13 -178.80(16) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 Cl1 179.37(13) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
Cl1 C14 C15 C16 -179.29(13) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C4 C11 C16 C15 178.86(16) . . . . ?
C5 C6 C17 C18 -176.21(14) . . . . ?
C7 C6 C17 C18 -58.48(18) . . . . ?
C1 C6 C17 C18 62.78(17) . . . . ?
C5 C6 C17 C19 63.43(17) . . . . ?
C7 C6 C17 C19 -178.84(13) . . . . ?
C1 C6 C17 C19 -57.57(17) . . . . ?
C19 C17 C18 N1 158(100) . . . . ?
C6 C17 C18 N1 32(30) . . . . ?
C18 C17 C19 N2 -92(5) . . . . ?
C6 C17 C19 N2 32(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.041