# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 1999
# CCDC Number: 440/153

data_bf839c

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C28 H19 Cl N2 O4'
_chemical_formula_weight          482.90
_chemical_melting_point           ?
_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'
 'Cl'  'Cl'   0.1484   0.1585
 '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                    6.0244(6)
_cell_length_b                    12.731(2)
_cell_length_c                    15.0026(13)
_cell_angle_alpha                 75.052(8)
_cell_angle_beta                  83.802(6)
_cell_angle_gamma                 86.817(9)
_cell_volume                      1104.7(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     41
_cell_measurement_theta_min       4.70
_cell_measurement_theta_max       12.49

_exptl_crystal_description        plate
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.38
_exptl_crystal_size_min           0.22
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.452
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              500
_exptl_absorpt_coefficient_mu     0.214
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       173(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        'Siemens P4'
_diffrn_measurement_method        '2\q/\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             5835
_diffrn_reflns_av_R_equivalents   0.0220
_diffrn_reflns_av_sigmaI/netI     0.0372
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        1
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.88
_diffrn_reflns_theta_max          26.50
_reflns_number_total              4511
_reflns_number_observed           3763
_reflns_observed_criterion        2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 3 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^)+(0.0526P)^2^+0.5300P] 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      SHELXL
_refine_ls_extinction_coef        0.0017(10)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          4508
_refine_ls_number_parameters      318
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0522
_refine_ls_R_factor_obs           0.0413
_refine_ls_wR_factor_all          0.1193
_refine_ls_wR_factor_obs          0.1092
_refine_ls_goodness_of_fit_all    1.034
_refine_ls_goodness_of_fit_obs    1.050
_refine_ls_restrained_S_all       1.041
_refine_ls_restrained_S_obs       1.050
_refine_ls_shift/esd_max          -0.008
_refine_ls_shift/esd_mean         0.002

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
Cl1 Cl -0.02522(10) 0.36246(4) 0.48259(4) 0.0494(2) Uani 1 d . .
O1 O -0.3776(3) -0.14986(11) 0.63040(10) 0.0405(3) Uani 1 d . .
O2 O -0.0793(2) -0.15596(10) 0.71112(8) 0.0292(3) Uani 1 d . .
O3 O 0.1975(2) -1.03177(10) 1.11707(9) 0.0302(3) Uani 1 d . .
O4 O 0.4709(2) -0.98548(10) 1.19030(9) 0.0331(3) Uani 1 d . .
N1 N 0.0064(2) -0.60491(11) 0.92400(10) 0.0249(3) Uani 1 d . .
N2 N -0.2042(2) -0.56482(12) 0.93884(10) 0.0283(3) Uani 1 d . .
C1 C -0.3205(3) 0.0772(2) 0.55558(13) 0.0322(4) Uani 1 d . .
H1A H -0.4573(3) 0.0486(2) 0.54759(13) 0.039 Uiso 1 calc R .
C2 C -0.2777(3) 0.1856(2) 0.51575(13) 0.0338(4) Uani 1 d . .
H2A H -0.3836(3) 0.2318(2) 0.48049(13) 0.041 Uiso 1 calc R .
C3 C -0.0786(3) 0.22557(14) 0.52814(12) 0.0301(4) Uani 1 d . .
C4 C 0.0796(3) 0.1589(2) 0.57752(13) 0.0326(4) Uani 1 d . .
H4A H 0.2179(3) 0.1874(2) 0.58372(13) 0.039 Uiso 1 calc R .
C5 C 0.0356(3) 0.05064(15) 0.61779(12) 0.0303(4) Uani 1 d . .
H5A H 0.1427(3) 0.00474(15) 0.65249(12) 0.036 Uiso 1 calc R .
C6 C -0.1657(3) 0.00925(14) 0.60731(11) 0.0255(3) Uani 1 d . .
C7 C -0.2240(3) -0.10630(14) 0.64884(12) 0.0278(4) Uani 1 d . .
C8 C -0.1216(3) -0.26216(14) 0.76476(11) 0.0267(4) Uani 1 d . .
C9 C 0.0525(3) -0.33479(14) 0.77219(12) 0.0278(4) Uani 1 d . .
H9A H 0.1933(3) -0.31704(14) 0.73785(12) 0.033 Uiso 1 calc R .
C10 C 0.0145(3) -0.43909(14) 0.83398(12) 0.0259(4) Uani 1 d . .
C11 C -0.1986(3) -0.46288(14) 0.88387(11) 0.0255(3) Uani 1 d . .
C12 C -0.3755(3) -0.38377(14) 0.87466(12) 0.0298(4) Uani 1 d . .
H12A H -0.5174(3) -0.39956(14) 0.90854(12) 0.036 Uiso 1 calc R .
C13 C -0.3350(3) -0.28419(14) 0.81549(12) 0.0292(4) Uani 1 d . .
H13A H -0.4498(3) -0.22925(14) 0.80808(12) 0.035 Uiso 1 calc R .
C14 C 0.1421(3) -0.53348(14) 0.86262(12) 0.0275(4) Uani 1 d . .
H14A H 0.2945(3) -0.54560(14) 0.84303(12) 0.033 Uiso 1 calc R .
C15 C 0.0605(3) -0.71400(13) 0.97311(11) 0.0251(3) Uani 1 d . .
C16 C 0.2748(3) -0.75749(15) 0.96157(12) 0.0300(4) Uani 1 d . .
H16A H 0.3871(3) -0.71520(15) 0.92084(12) 0.036 Uiso 1 calc R .
C17 C 0.3237(3) -0.86312(15) 1.00996(12) 0.0308(4) Uani 1 d . .
H17A H 0.4694(3) -0.89410(15) 1.00228(12) 0.037 Uiso 1 calc R .
C18 C 0.1585(3) -0.92297(13) 1.06950(12) 0.0269(4) Uani 1 d . .
C19 C -0.0549(3) -0.88052(15) 1.08120(13) 0.0312(4) Uani 1 d . .
H19A H -0.1666(3) -0.92292(15) 1.12226(13) 0.037 Uiso 1 calc R .
C20 C -0.1047(3) -0.77504(15) 1.03223(12) 0.0298(4) Uani 1 d . .
H20A H -0.2513(3) -0.74482(15) 1.03922(12) 0.036 Uiso 1 calc R .
C21 C 0.3594(3) -1.05381(14) 1.17665(11) 0.0257(3) Uani 1 d . .
C22 C 0.3798(3) -1.17202(14) 1.22030(11) 0.0247(3) Uani 1 d . .
C23 C 0.5711(3) -1.2098(2) 1.26443(13) 0.0311(4) Uani 1 d . .
H23A H 0.6821(3) -1.1603(2) 1.26586(13) 0.037 Uiso 1 calc R .
C24 C 0.6000(3) -1.3189(2) 1.30606(13) 0.0341(4) Uani 1 d . .
H24A H 0.7319(3) -1.3438(2) 1.33546(13) 0.041 Uiso 1 calc R .
C25 C 0.4392(3) -1.39323(14) 1.30578(12) 0.0302(4) Uani 1 d . .
C26 C 0.2493(3) -1.35478(15) 1.26095(13) 0.0312(4) Uani 1 d . .
H26A H 0.1385(3) -1.40444(15) 1.25950(13) 0.037 Uiso 1 calc R .
C27 C 0.2188(3) -1.24550(15) 1.21842(12) 0.0285(4) Uani 1 d . .
H27A H 0.0882(3) -1.22069(15) 1.18799(12) 0.034 Uiso 1 calc R .
C28 C 0.4725(3) -1.51441(14) 1.35294(13) 0.0349(4) Uani 1 d . .
H28A H 0.3829(19) -1.5575(2) 1.3255(7) 0.052 Uiso 1 calc R .
H28B H 0.4252(23) -1.5275(3) 1.4194(2) 0.052 Uiso 1 calc R .
H28C H 0.6306(5) -1.5355(3) 1.3441(9) 0.052 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
Cl1 0.0549(3) 0.0331(3) 0.0522(3) 0.0076(2) -0.0120(2) -0.0084(2)
O1 0.0476(8) 0.0347(7) 0.0393(7) -0.0021(6) -0.0172(6) -0.0105(6)
O2 0.0284(6) 0.0241(6) 0.0321(6) -0.0007(5) -0.0056(5) 0.0000(5)
O3 0.0315(6) 0.0228(6) 0.0351(7) -0.0031(5) -0.0101(5) 0.0026(5)
O4 0.0336(7) 0.0291(7) 0.0362(7) -0.0058(5) -0.0056(5) -0.0045(5)
N1 0.0226(7) 0.0249(7) 0.0258(7) -0.0056(5) -0.0007(5) 0.0034(6)
N2 0.0248(7) 0.0282(8) 0.0297(7) -0.0058(6) 0.0013(6) 0.0045(6)
C1 0.0281(9) 0.0335(10) 0.0345(9) -0.0053(7) -0.0089(7) -0.0001(7)
C2 0.0311(9) 0.0328(10) 0.0342(9) -0.0005(7) -0.0101(8) 0.0037(8)
C3 0.0351(9) 0.0256(8) 0.0256(8) 0.0002(7) -0.0015(7) -0.0020(7)
C4 0.0268(9) 0.0350(10) 0.0337(9) -0.0024(7) -0.0061(7) -0.0044(7)
C5 0.0265(9) 0.0322(9) 0.0292(9) -0.0016(7) -0.0062(7) 0.0017(7)
C6 0.0271(8) 0.0279(9) 0.0212(8) -0.0065(6) -0.0013(6) 0.0015(7)
C7 0.0292(9) 0.0286(9) 0.0250(8) -0.0058(7) -0.0039(7) 0.0015(7)
C8 0.0307(9) 0.0236(8) 0.0256(8) -0.0050(6) -0.0053(7) -0.0008(7)
C9 0.0255(8) 0.0269(9) 0.0292(9) -0.0045(7) -0.0013(7) -0.0010(7)
C10 0.0229(8) 0.0281(9) 0.0270(8) -0.0079(7) -0.0023(6) 0.0011(7)
C11 0.0255(8) 0.0261(8) 0.0246(8) -0.0070(6) -0.0009(6) 0.0015(7)
C12 0.0264(8) 0.0294(9) 0.0317(9) -0.0075(7) 0.0026(7) 0.0032(7)
C13 0.0283(9) 0.0280(9) 0.0313(9) -0.0083(7) -0.0036(7) 0.0055(7)
C14 0.0249(8) 0.0267(8) 0.0287(8) -0.0040(7) -0.0006(7) 0.0009(7)
C15 0.0273(8) 0.0236(8) 0.0242(8) -0.0059(6) -0.0029(6) 0.0016(7)
C16 0.0293(9) 0.0303(9) 0.0270(8) -0.0038(7) 0.0024(7) 0.0024(7)
C17 0.0288(9) 0.0308(9) 0.0309(9) -0.0066(7) -0.0004(7) 0.0067(7)
C18 0.0310(9) 0.0231(8) 0.0265(8) -0.0055(6) -0.0070(7) 0.0030(7)
C19 0.0277(9) 0.0303(9) 0.0330(9) -0.0035(7) -0.0021(7) -0.0019(7)
C20 0.0220(8) 0.0301(9) 0.0354(9) -0.0061(7) -0.0018(7) 0.0033(7)
C21 0.0227(8) 0.0296(9) 0.0235(8) -0.0061(7) 0.0008(6) -0.0001(7)
C22 0.0246(8) 0.0268(8) 0.0218(8) -0.0062(6) -0.0009(6) 0.0033(7)
C23 0.0272(9) 0.0325(9) 0.0328(9) -0.0055(7) -0.0067(7) -0.0012(7)
C24 0.0291(9) 0.0360(10) 0.0348(9) -0.0038(8) -0.0086(7) 0.0056(8)
C25 0.0339(9) 0.0277(9) 0.0263(8) -0.0041(7) 0.0000(7) 0.0038(7)
C26 0.0302(9) 0.0293(9) 0.0342(9) -0.0085(7) -0.0016(7) -0.0033(7)
C27 0.0242(8) 0.0310(9) 0.0306(9) -0.0074(7) -0.0059(7) 0.0022(7)
C28 0.0366(10) 0.0249(9) 0.0364(10) 0.0020(7) -0.0014(8) 0.0059(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 C3 1.734(2) . ?
O1 C7 1.197(2) . ?
O2 C7 1.357(2) . ?
O2 C8 1.405(2) . ?
O3 C21 1.363(2) . ?
O3 C18 1.405(2) . ?
O4 C21 1.199(2) . ?
N1 C14 1.353(2) . ?
N1 N2 1.359(2) . ?
N1 C15 1.432(2) . ?
N2 C11 1.346(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.393(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.389(2) . ?
C6 C7 1.488(2) . ?
C8 C9 1.354(2) . ?
C8 C13 1.424(2) . ?
C9 C10 1.424(2) . ?
C10 C14 1.386(2) . ?
C10 C11 1.421(2) . ?
C11 C12 1.418(2) . ?
C12 C13 1.364(2) . ?
C15 C20 1.386(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.386(2) . ?
C17 C18 1.382(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.388(2) . ?
C21 C22 1.482(2) . ?
C22 C27 1.392(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.378(3) . ?
C24 C25 1.392(3) . ?
C25 C26 1.391(3) . ?
C25 C28 1.534(2) . ?
C26 C27 1.384(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
C7 O2 C8 118.88(13) . . ?
C21 O3 C18 118.18(13) . . ?
C14 N1 N2 113.81(14) . . ?
C14 N1 C15 127.75(15) . . ?
N2 N1 C15 118.44(14) . . ?
C11 N2 N1 103.44(13) . . ?
C2 C1 C6 120.8(2) . . ?
C3 C2 C1 118.7(2) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 Cl1 119.64(14) . . ?
C4 C3 Cl1 119.04(14) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 122.6(2) . . ?
C1 C6 C7 117.9(2) . . ?
O1 C7 O2 124.4(2) . . ?
O1 C7 C6 124.9(2) . . ?
O2 C7 C6 110.72(14) . . ?
C9 C8 O2 117.0(2) . . ?
C9 C8 C13 123.8(2) . . ?
O2 C8 C13 118.8(2) . . ?
C8 C9 C10 116.8(2) . . ?
C14 C10 C11 104.46(15) . . ?
C14 C10 C9 135.5(2) . . ?
C11 C10 C9 120.0(2) . . ?
N2 C11 C12 126.8(2) . . ?
N2 C11 C10 111.95(15) . . ?
C12 C11 C10 121.2(2) . . ?
C13 C12 C11 117.8(2) . . ?
C12 C13 C8 120.4(2) . . ?
N1 C14 C10 106.4(2) . . ?
C20 C15 C16 120.7(2) . . ?
C20 C15 N1 118.9(2) . . ?
C16 C15 N1 120.41(15) . . ?
C17 C16 C15 119.5(2) . . ?
C18 C17 C16 119.4(2) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 O3 117.0(2) . . ?
C17 C18 O3 121.4(2) . . ?
C18 C19 C20 119.2(2) . . ?
C15 C20 C19 119.7(2) . . ?
O4 C21 O3 123.6(2) . . ?
O4 C21 C22 125.2(2) . . ?
O3 C21 C22 111.22(14) . . ?
C27 C22 C23 119.3(2) . . ?
C27 C22 C21 123.2(2) . . ?
C23 C22 C21 117.5(2) . . ?
C24 C23 C22 120.2(2) . . ?
C23 C24 C25 121.1(2) . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C28 121.1(2) . . ?
C24 C25 C28 120.7(2) . . ?
C27 C26 C25 121.2(2) . . ?
C26 C27 C22 119.9(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
 C14 N1 N2 C11 -0.2(2) . . . . ?
 C15 N1 N2 C11 179.64(14) . . . . ?
 C6 C1 C2 C3 0.0(3) . . . . ?
 C1 C2 C3 C4 1.5(3) . . . . ?
 C1 C2 C3 Cl1 -177.57(15) . . . . ?
 C2 C3 C4 C5 -1.9(3) . . . . ?
 Cl1 C3 C4 C5 177.14(14) . . . . ?
 C3 C4 C5 C6 0.9(3) . . . . ?
 C4 C5 C6 C1 0.5(3) . . . . ?
 C4 C5 C6 C7 -179.9(2) . . . . ?
 C2 C1 C6 C5 -1.0(3) . . . . ?
 C2 C1 C6 C7 179.5(2) . . . . ?
 C8 O2 C7 O1 -6.5(3) . . . . ?
 C8 O2 C7 C6 173.29(14) . . . . ?
 C5 C6 C7 O1 -167.8(2) . . . . ?
 C1 C6 C7 O1 11.7(3) . . . . ?
 C5 C6 C7 O2 12.4(2) . . . . ?
 C1 C6 C7 O2 -168.1(2) . . . . ?
 C7 O2 C8 C9 133.9(2) . . . . ?
 C7 O2 C8 C13 -52.7(2) . . . . ?
 O2 C8 C9 C10 173.89(14) . . . . ?
 C13 C8 C9 C10 0.8(3) . . . . ?
 C8 C9 C10 C14 -178.8(2) . . . . ?
 C8 C9 C10 C11 0.3(2) . . . . ?
 N1 N2 C11 C12 -178.4(2) . . . . ?
 N1 N2 C11 C10 0.5(2) . . . . ?
 C14 C10 C11 N2 -0.6(2) . . . . ?
 C9 C10 C11 N2 -179.9(2) . . . . ?
 C14 C10 C11 C12 178.3(2) . . . . ?
 C9 C10 C11 C12 -1.0(3) . . . . ?
 N2 C11 C12 C13 179.4(2) . . . . ?
 C10 C11 C12 C13 0.6(3) . . . . ?
 C11 C12 C13 C8 0.4(3) . . . . ?
 C9 C8 C13 C12 -1.2(3) . . . . ?
 O2 C8 C13 C12 -174.2(2) . . . . ?
 N2 N1 C14 C10 -0.2(2) . . . . ?
 C15 N1 C14 C10 -180.0(2) . . . . ?
 C11 C10 C14 N1 0.4(2) . . . . ?
 C9 C10 C14 N1 179.6(2) . . . . ?
 C14 N1 C15 C20 -178.9(2) . . . . ?
 N2 N1 C15 C20 1.3(2) . . . . ?
 C14 N1 C15 C16 1.2(3) . . . . ?
 N2 N1 C15 C16 -178.65(15) . . . . ?
 C20 C15 C16 C17 -0.1(3) . . . . ?
 N1 C15 C16 C17 179.8(2) . . . . ?
 C15 C16 C17 C18 -0.6(3) . . . . ?
 C16 C17 C18 C19 0.7(3) . . . . ?
 C16 C17 C18 O3 177.3(2) . . . . ?
 C21 O3 C18 C19 -122.4(2) . . . . ?
 C21 O3 C18 C17 60.9(2) . . . . ?
 C17 C18 C19 C20 -0.2(3) . . . . ?
 O3 C18 C19 C20 -177.0(2) . . . . ?
 C16 C15 C20 C19 0.6(3) . . . . ?
 N1 C15 C20 C19 -179.3(2) . . . . ?
 C18 C19 C20 C15 -0.5(3) . . . . ?
 C18 O3 C21 O4 -0.4(2) . . . . ?
 C18 O3 C21 C22 -179.59(14) . . . . ?
 O4 C21 C22 C27 165.8(2) . . . . ?
 O3 C21 C22 C27 -15.0(2) . . . . ?
 O4 C21 C22 C23 -14.6(3) . . . . ?
 O3 C21 C22 C23 164.57(15) . . . . ?
 C27 C22 C23 C24 -0.2(3) . . . . ?
 C21 C22 C23 C24 -179.8(2) . . . . ?
 C22 C23 C24 C25 -0.6(3) . . . . ?
 C23 C24 C25 C26 1.0(3) . . . . ?
 C23 C24 C25 C28 -179.6(2) . . . . ?
 C24 C25 C26 C27 -0.6(3) . . . . ?
 C28 C25 C26 C27 180.0(2) . . . . ?
 C25 C26 C27 C22 -0.1(3) . . . . ?
 C23 C22 C27 C26 0.6(3) . . . . ?
 C21 C22 C27 C26 -179.8(2) . . . . ?

_refine_diff_density_max    0.280
_refine_diff_density_min   -0.326
_refine_diff_density_rms    0.047