# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100618am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H24 N2 O8'
_chemical_formula_sum            'C27 H24 N2 O8'
_chemical_formula_weight         504.48

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                   7.2917(15)
_cell_length_b                   10.673(2)
_cell_length_c                   15.371(3)
_cell_angle_alpha                81.460(4)
_cell_angle_beta                 87.501(4)
_cell_angle_gamma                82.960(4)
_cell_volume                     1173.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2627
_cell_measurement_theta_min      2.515
_cell_measurement_theta_max      28.053

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9873
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_process_details   SADABS,Bruker,2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5825
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4041
_reflns_number_gt                3395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART,(Bruker,2000)
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT,(Bruker,2000)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0430P)^2^+1.7253P] 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_number_reflns         4041
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1765
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.5176(4) 0.8100(3) 0.21473(17) 0.0508(7) Uani 1 1 d . . .
O8 O 1.1997(4) 0.6077(2) 0.28705(16) 0.0405(7) Uani 1 1 d . . .
C2 C 0.4601(4) 0.9086(3) 0.0718(2) 0.0253(7) Uani 1 1 d . . .
C1 C 0.6409(4) 0.9139(3) 0.0393(2) 0.0264(7) Uani 1 1 d . . .
C3 C 0.3212(4) 0.9961(3) 0.0314(2) 0.0290(7) Uani 1 1 d . . .
H3 H 0.1999 0.9940 0.0524 0.035 Uiso 1 1 calc R . .
C4 C 0.7967(5) 0.8173(3) 0.0756(2) 0.0306(8) Uani 1 1 d . . .
C5 C 0.4156(4) 0.8177(3) 0.1521(2) 0.0293(8) Uani 1 1 d . . .
C6 C 0.8539(4) 0.5664(3) 0.4505(2) 0.0257(7) Uani 1 1 d . . .
C7 C 1.0359(4) 0.5766(3) 0.4204(2) 0.0256(7) Uani 1 1 d . . .
C8 C 1.1785(4) 0.5094(3) 0.4702(2) 0.0275(7) Uani 1 1 d . . .
H8 H 1.2997 0.5151 0.4500 0.033 Uiso 1 1 calc R . .
C9 C 0.6888(5) 0.6328(3) 0.4008(2) 0.0295(7) Uani 1 1 d . . .
C10 C 1.0845(4) 0.6633(3) 0.3393(2) 0.0266(7) Uani 1 1 d . . .
C11 C 0.7915(6) 0.0377(4) 0.2633(3) 0.0470(10) Uani 1 1 d . . .
H11 H 0.8417 -0.0136 0.2222 0.056 Uiso 1 1 calc R . .
C12 C 0.7129(6) 0.1588(4) 0.2360(3) 0.0480(10) Uani 1 1 d . . .
C13 C 0.6938(7) 0.2176(4) 0.1403(3) 0.0611(13) Uani 1 1 d . . .
H13 H 0.7448 0.1643 0.0963 0.073 Uiso 1 1 calc R . .
C14 C 0.7441(7) 0.3558(4) 0.1280(3) 0.0556(12) Uani 1 1 d . . .
C15 C 0.7607(8) 0.4082(5) 0.0306(3) 0.0742(16) Uani 1 1 d . . .
H15A H 0.7502 0.4996 0.0235 0.111 Uiso 1 1 calc R . .
H15B H 0.6639 0.3821 -0.0005 0.111 Uiso 1 1 calc R . .
H15C H 0.8786 0.3758 0.0075 0.111 Uiso 1 1 calc R . .
C16 C 0.9098(7) 0.3832(4) 0.1758(3) 0.0622(13) Uani 1 1 d . . .
H16A H 1.0207 0.3401 0.1530 0.093 Uiso 1 1 calc R . .
H16B H 0.8961 0.3535 0.2376 0.093 Uiso 1 1 calc R . .
H16C H 0.9171 0.4735 0.1671 0.093 Uiso 1 1 calc R . .
C17 C 0.4887(7) 0.2773(4) 0.1298(3) 0.0592(12) Uani 1 1 d . . .
H17A H 0.4489 0.2966 0.0694 0.071 Uiso 1 1 calc R . .
H17B H 0.4010 0.2315 0.1673 0.071 Uiso 1 1 calc R . .
C18 C 0.5507(7) 0.3912(4) 0.1670(3) 0.0620(13) Uani 1 1 d . . .
H18 H 0.4896 0.4748 0.1416 0.074 Uiso 1 1 calc R . .
C19 C 0.5465(7) 0.3663(4) 0.2673(3) 0.0577(12) Uani 1 1 d . . .
H19A H 0.6112 0.4284 0.2900 0.069 Uiso 1 1 calc R . .
H19B H 0.4196 0.3755 0.2893 0.069 Uiso 1 1 calc R . .
C20 C 0.6372(5) 0.2337(4) 0.2988(3) 0.0447(10) Uani 1 1 d . . .
C21 C 0.6466(5) 0.1828(3) 0.3882(3) 0.0410(9) Uani 1 1 d . . .
H21 H 0.5976 0.2317 0.4308 0.049 Uiso 1 1 calc R . .
C22 C 0.7291(5) 0.0599(3) 0.4125(2) 0.0357(8) Uani 1 1 d . . .
C23 C 0.7512(5) -0.0049(3) 0.5037(2) 0.0356(8) Uani 1 1 d . . .
C24 C 0.6996(5) 0.0548(4) 0.5757(3) 0.0457(10) Uani 1 1 d . . .
H24 H 0.6459 0.1393 0.5689 0.055 Uiso 1 1 calc R . .
C25 C 0.7290(6) -0.0130(4) 0.6578(3) 0.0539(11) Uani 1 1 d . . .
H25 H 0.6952 0.0247 0.7078 0.065 Uiso 1 1 calc R . .
C26 C 0.8090(6) -0.1373(4) 0.6655(3) 0.0504(10) Uani 1 1 d . . .
H26 H 0.8309 -0.1849 0.7206 0.060 Uiso 1 1 calc R . .
C27 C 0.8557(6) -0.1896(4) 0.5904(3) 0.0491(10) Uani 1 1 d . . .
H27 H 0.9095 -0.2740 0.5961 0.059 Uiso 1 1 calc R . .
N1 N 0.7963(4) -0.0074(3) 0.3491(2) 0.0403(8) Uani 1 1 d . . .
H1 H 0.8458 -0.0844 0.3644 0.048 Uiso 1 1 calc R . .
N2 N 0.8287(5) -0.1271(3) 0.5102(2) 0.0430(8) Uani 1 1 d . . .
O1 O 0.9405(3) 0.8723(3) 0.0920(2) 0.0500(7) Uani 1 1 d . . .
H1A H 1.0310 0.8095 0.1217 0.075 Uiso 1 1 d R . .
O2 O 0.7913(4) 0.7061(3) 0.0863(2) 0.0651(9) Uani 1 1 d . . .
O4 O 0.2760(3) 0.7610(2) 0.15053(16) 0.0403(6) Uani 1 1 d . . .
O5 O 0.5472(3) 0.6693(3) 0.43730(17) 0.0471(7) Uani 1 1 d . . .
O6 O 0.7148(4) 0.6405(3) 0.31609(16) 0.0507(8) Uani 1 1 d . . .
H6A H 0.6003 0.6731 0.2879 0.076 Uiso 1 1 d R . .
O7 O 1.0264(4) 0.7747(2) 0.32660(17) 0.0482(7) Uani 1 1 d . . .
H8A H 1.2042 0.6611 0.2312 0.072 Uiso 1 1 d 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
O3 0.0543(18) 0.0560(17) 0.0372(15) 0.0169(13) -0.0171(13) -0.0102(14)
O8 0.0455(15) 0.0315(13) 0.0344(13) 0.0115(11) 0.0172(11) 0.0093(11)
C2 0.0224(16) 0.0269(17) 0.0248(16) 0.0029(13) -0.0032(13) -0.0031(13)
C1 0.0274(17) 0.0249(16) 0.0249(16) 0.0019(13) -0.0047(13) -0.0004(13)
C3 0.0173(16) 0.0343(18) 0.0326(18) 0.0025(14) -0.0002(13) -0.0013(14)
C4 0.0258(18) 0.0316(19) 0.0303(18) 0.0022(14) -0.0014(14) 0.0046(14)
C5 0.0217(17) 0.0349(18) 0.0264(17) 0.0023(14) -0.0012(14) 0.0089(14)
C6 0.0248(17) 0.0227(16) 0.0282(17) -0.0010(13) 0.0000(13) -0.0006(13)
C7 0.0279(17) 0.0201(15) 0.0267(17) -0.0010(13) 0.0003(13) 0.0023(13)
C8 0.0223(16) 0.0266(16) 0.0309(17) 0.0008(14) 0.0054(13) -0.0002(13)
C9 0.0276(18) 0.0262(17) 0.0317(18) 0.0061(14) -0.0054(14) -0.0017(14)
C10 0.0228(17) 0.0252(17) 0.0290(17) 0.0013(14) 0.0018(13) 0.0008(13)
C11 0.058(3) 0.032(2) 0.049(2) -0.0072(18) 0.006(2) 0.0042(18)
C12 0.059(3) 0.033(2) 0.049(2) -0.0037(18) 0.003(2) 0.0033(18)
C13 0.083(4) 0.045(2) 0.052(3) -0.010(2) -0.003(2) 0.007(2)
C14 0.078(3) 0.034(2) 0.048(2) 0.0007(18) -0.004(2) 0.012(2)
C15 0.111(5) 0.048(3) 0.055(3) 0.004(2) 0.005(3) 0.010(3)
C16 0.065(3) 0.045(2) 0.071(3) 0.007(2) -0.010(2) -0.004(2)
C17 0.063(3) 0.062(3) 0.050(3) 0.001(2) -0.020(2) -0.002(2)
C18 0.073(3) 0.049(3) 0.056(3) -0.001(2) -0.009(2) 0.017(2)
C19 0.069(3) 0.039(2) 0.058(3) -0.005(2) 0.001(2) 0.020(2)
C20 0.043(2) 0.035(2) 0.055(2) -0.0084(18) 0.0005(19) 0.0037(17)
C21 0.038(2) 0.036(2) 0.048(2) -0.0052(17) 0.0008(17) 0.0013(16)
C22 0.0298(19) 0.0309(18) 0.046(2) -0.0055(16) -0.0004(16) -0.0033(15)
C23 0.0265(18) 0.0346(19) 0.045(2) -0.0020(16) -0.0007(15) -0.0043(15)
C24 0.043(2) 0.042(2) 0.051(2) -0.0078(19) -0.0047(19) 0.0030(18)
C25 0.048(3) 0.066(3) 0.046(2) -0.012(2) -0.0006(19) 0.000(2)
C26 0.045(2) 0.059(3) 0.043(2) 0.005(2) -0.0071(18) -0.002(2)
C27 0.051(3) 0.038(2) 0.055(3) 0.0015(19) -0.004(2) 0.0004(19)
N1 0.0468(19) 0.0258(15) 0.0450(19) 0.0002(14) 0.0021(15) 0.0018(14)
N2 0.0461(19) 0.0335(17) 0.0461(19) 0.0009(14) -0.0025(15) 0.0013(14)
O1 0.0241(13) 0.0419(15) 0.078(2) 0.0132(14) -0.0176(13) -0.0009(11)
O2 0.0496(18) 0.0293(16) 0.112(3) 0.0022(16) -0.0217(18) 0.0052(13)
O4 0.0250(13) 0.0509(15) 0.0387(14) 0.0175(12) -0.0007(10) -0.0086(12)
O5 0.0296(14) 0.0572(17) 0.0459(16) 0.0057(13) -0.0005(12) 0.0129(12)
O6 0.0410(16) 0.072(2) 0.0308(14) 0.0069(13) -0.0082(11) 0.0116(14)
O7 0.0633(18) 0.0245(13) 0.0472(16) 0.0087(11) 0.0176(13) 0.0102(12)

_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
O3 C5 1.228(4) . ?
O8 C10 1.290(4) . ?
O8 H8A 0.9595 . ?
C2 C3 1.391(4) . ?
C2 C1 1.394(4) . ?
C2 C5 1.502(4) . ?
C1 C3 1.382(5) 2_675 ?
C1 C4 1.504(4) . ?
C3 C1 1.382(5) 2_675 ?
C3 H3 0.9300 . ?
C4 O2 1.179(4) . ?
C4 O1 1.314(4) . ?
C5 O4 1.249(4) . ?
C6 C8 1.387(4) 2_766 ?
C6 C7 1.398(4) . ?
C6 C9 1.498(4) . ?
C7 C8 1.380(4) . ?
C7 C10 1.496(4) . ?
C8 C6 1.387(4) 2_766 ?
C8 H8 0.9300 . ?
C9 O5 1.203(4) . ?
C9 O6 1.300(4) . ?
C10 O7 1.202(4) . ?
C11 N1 1.335(5) . ?
C11 C12 1.361(5) . ?
C11 H11 0.9300 . ?
C12 C20 1.396(5) . ?
C12 C13 1.516(6) . ?
C13 C14 1.546(6) . ?
C13 C17 1.557(7) . ?
C13 H13 0.9800 . ?
C14 C16 1.521(7) . ?
C14 C15 1.524(6) . ?
C14 C18 1.534(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.541(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.526(6) . ?
C18 H18 0.9800 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.401(6) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 N1 1.337(5) . ?
C22 C23 1.473(5) . ?
C23 N2 1.347(5) . ?
C23 C24 1.375(5) . ?
C24 C25 1.370(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(6) . ?
C26 H26 0.9300 . ?
C27 N2 1.323(5) . ?
C27 H27 0.9300 . ?
N1 H1 0.8600 . ?
O1 H1A 0.9600 . ?
O6 H6A 0.9600 . ?

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
C10 O8 H8A 109.4 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C5 120.1(3) . . ?
C1 C2 C5 121.6(3) . . ?
C3 C1 C2 120.2(3) 2_675 . ?
C3 C1 C4 118.3(3) 2_675 . ?
C2 C1 C4 121.3(3) . . ?
C1 C3 C2 121.6(3) 2_675 . ?
C1 C3 H3 119.2 2_675 . ?
C2 C3 H3 119.2 . . ?
O2 C4 O1 124.4(3) . . ?
O2 C4 C1 124.1(3) . . ?
O1 C4 C1 111.5(3) . . ?
O3 C5 O4 126.2(3) . . ?
O3 C5 C2 116.2(3) . . ?
O4 C5 C2 117.6(3) . . ?
C8 C6 C7 119.3(3) 2_766 . ?
C8 C6 C9 117.4(3) 2_766 . ?
C7 C6 C9 123.3(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C10 118.0(3) . . ?
C6 C7 C10 123.0(3) . . ?
C7 C8 C6 121.9(3) . 2_766 ?
C7 C8 H8 119.1 . . ?
C6 C8 H8 119.1 2_766 . ?
O5 C9 O6 125.2(3) . . ?
O5 C9 C6 122.3(3) . . ?
O6 C9 C6 112.5(3) . . ?
O7 C10 O8 124.1(3) . . ?
O7 C10 C7 122.6(3) . . ?
O8 C10 C7 113.2(3) . . ?
N1 C11 C12 119.9(4) . . ?
N1 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C20 119.1(4) . . ?
C11 C12 C13 124.2(4) . . ?
C20 C12 C13 116.7(4) . . ?
C12 C13 C14 109.8(4) . . ?
C12 C13 C17 106.3(4) . . ?
C14 C13 C17 86.8(3) . . ?
C12 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
C17 C13 H13 116.6 . . ?
C16 C14 C15 109.7(4) . . ?
C16 C14 C18 118.0(4) . . ?
C15 C14 C18 112.3(4) . . ?
C16 C14 C13 118.5(4) . . ?
C15 C14 C13 110.7(4) . . ?
C18 C14 C13 85.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 85.3(3) . . ?
C18 C17 H17A 114.4 . . ?
C13 C17 H17A 114.4 . . ?
C18 C17 H17B 114.4 . . ?
C13 C17 H17B 114.4 . . ?
H17A C17 H17B 111.6 . . ?
C19 C18 C14 112.0(4) . . ?
C19 C18 C17 110.2(4) . . ?
C14 C18 C17 87.7(3) . . ?
C19 C18 H18 114.7 . . ?
C14 C18 H18 114.7 . . ?
C17 C18 H18 114.7 . . ?
C20 C19 C18 110.0(3) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C12 C20 C21 119.1(3) . . ?
C12 C20 C19 118.4(4) . . ?
C21 C20 C19 122.5(4) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N1 C22 C21 118.2(3) . . ?
N1 C22 C23 116.3(3) . . ?
C21 C22 C23 125.5(3) . . ?
N2 C23 C24 123.0(4) . . ?
N2 C23 C22 114.2(3) . . ?
C24 C23 C22 122.8(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N2 C27 C26 123.7(4) . . ?
N2 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C11 N1 C22 124.1(3) . . ?
C11 N1 H1 118.0 . . ?
C22 N1 H1 118.0 . . ?
C27 N2 C23 117.1(3) . . ?
C4 O1 H1A 109.3 . . ?
C9 O6 H6A 109.0 . . ?

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
C3 C2 C1 C3 -0.2(5) . . . 2_675 ?
C5 C2 C1 C3 -176.0(3) . . . 2_675 ?
C3 C2 C1 C4 -175.9(3) . . . . ?
C5 C2 C1 C4 8.3(5) . . . . ?
C1 C2 C3 C1 0.2(5) . . . 2_675 ?
C5 C2 C3 C1 176.0(3) . . . 2_675 ?
C3 C1 C4 O2 -127.5(4) 2_675 . . . ?
C2 C1 C4 O2 48.3(5) . . . . ?
C3 C1 C4 O1 51.1(4) 2_675 . . . ?
C2 C1 C4 O1 -133.0(3) . . . . ?
C3 C2 C5 O3 -131.3(3) . . . . ?
C1 C2 C5 O3 44.3(5) . . . . ?
C3 C2 C5 O4 46.1(5) . . . . ?
C1 C2 C5 O4 -138.2(3) . . . . ?
C8 C6 C7 C8 0.8(5) 2_766 . . . ?
C9 C6 C7 C8 -178.6(3) . . . . ?
C8 C6 C7 C10 -175.3(3) 2_766 . . . ?
C9 C6 C7 C10 5.2(5) . . . . ?
C6 C7 C8 C6 -0.8(5) . . . 2_766 ?
C10 C7 C8 C6 175.5(3) . . . 2_766 ?
C8 C6 C9 O5 32.5(5) 2_766 . . . ?
C7 C6 C9 O5 -148.1(3) . . . . ?
C8 C6 C9 O6 -144.7(3) 2_766 . . . ?
C7 C6 C9 O6 34.7(4) . . . . ?
C8 C7 C10 O7 -124.6(4) . . . . ?
C6 C7 C10 O7 51.6(5) . . . . ?
C8 C7 C10 O8 52.7(4) . . . . ?
C6 C7 C10 O8 -131.1(3) . . . . ?
N1 C11 C12 C20 -0.5(7) . . . . ?
N1 C11 C12 C13 -177.7(4) . . . . ?
C11 C12 C13 C14 -137.1(5) . . . . ?
C20 C12 C13 C14 45.7(6) . . . . ?
C11 C12 C13 C17 130.5(5) . . . . ?
C20 C12 C13 C17 -46.8(5) . . . . ?
C12 C13 C14 C16 41.5(6) . . . . ?
C17 C13 C14 C16 147.7(4) . . . . ?
C12 C13 C14 C15 169.5(4) . . . . ?
C17 C13 C14 C15 -84.3(4) . . . . ?
C12 C13 C14 C18 -78.2(4) . . . . ?
C17 C13 C14 C18 28.0(3) . . . . ?
C12 C13 C17 C18 81.8(4) . . . . ?
C14 C13 C17 C18 -27.8(3) . . . . ?
C16 C14 C18 C19 -37.6(5) . . . . ?
C15 C14 C18 C19 -166.7(4) . . . . ?
C13 C14 C18 C19 82.7(4) . . . . ?
C16 C14 C18 C17 -148.5(4) . . . . ?
C15 C14 C18 C17 82.4(4) . . . . ?
C13 C14 C18 C17 -28.3(3) . . . . ?
C13 C17 C18 C19 -84.6(4) . . . . ?
C13 C17 C18 C14 28.0(3) . . . . ?
C14 C18 C19 C20 -49.4(5) . . . . ?
C17 C18 C19 C20 46.6(5) . . . . ?
C11 C12 C20 C21 1.0(6) . . . . ?
C13 C12 C20 C21 178.3(4) . . . . ?
C11 C12 C20 C19 -178.5(4) . . . . ?
C13 C12 C20 C19 -1.1(6) . . . . ?
C18 C19 C20 C12 2.1(6) . . . . ?
C18 C19 C20 C21 -177.4(4) . . . . ?
C12 C20 C21 C22 -0.4(6) . . . . ?
C19 C20 C21 C22 179.0(4) . . . . ?
C20 C21 C22 N1 -0.6(5) . . . . ?
C20 C21 C22 C23 179.0(3) . . . . ?
N1 C22 C23 N2 -3.4(5) . . . . ?
C21 C22 C23 N2 177.0(4) . . . . ?
N1 C22 C23 C24 175.8(4) . . . . ?
C21 C22 C23 C24 -3.8(6) . . . . ?
N2 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C24 C25 -178.8(4) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C25 C26 C27 N2 0.2(7) . . . . ?
C12 C11 N1 C22 -0.6(6) . . . . ?
C21 C22 N1 C11 1.1(6) . . . . ?
C23 C22 N1 C11 -178.5(4) . . . . ?
C26 C27 N2 C23 0.2(6) . . . . ?
C24 C23 N2 C27 -0.5(6) . . . . ?
C22 C23 N2 C27 178.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 936277'