# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_whc-b
_database_code_depnum_ccdc_archive 'CCDC 1022550'
_audit_update_record             
;
2014-09-02 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 N2 O3'
_chemical_formula_weight         492.60

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.5661(8)
_cell_length_b                   17.7172(12)
_cell_length_c                   14.3741(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.941(2)
_cell_angle_gamma                90.00
_cell_volume                     2832.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27644
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5136
_reflns_number_gt                3798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0530P)²+0.3181P] where P=(Fo²+2Fc²)/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         5136
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
O1 O 0.46988(9) -0.20872(6) 0.38475(7) 0.0231(3) Uani 1 1 d . . .
O2 O 0.25183(10) 0.05533(6) 0.06789(7) 0.0251(3) Uani 1 1 d . . .
O3 O 0.37873(11) 0.05673(6) 0.21208(8) 0.0308(3) Uani 1 1 d . . .
N1 N 0.56731(12) -0.10545(7) 0.48100(9) 0.0226(3) Uani 1 1 d . . .
N2 N -0.01732(12) 0.07846(8) -0.24529(9) 0.0275(3) Uani 1 1 d . . .
C1 C 0.83396(14) -0.21117(9) 0.48865(12) 0.0273(4) Uani 1 1 d . . .
H1A H 0.8699 -0.2311 0.4419 0.033 Uiso 1 1 calc R . .
C2 C 0.88958(15) -0.21956(10) 0.58694(12) 0.0313(4) Uani 1 1 d . . .
H2A H 0.9637 -0.2459 0.6078 0.038 Uiso 1 1 calc R . .
C3 C 0.83721(15) -0.18963(9) 0.65422(12) 0.0294(4) Uani 1 1 d . . .
H3A H 0.8767 -0.1954 0.7211 0.035 Uiso 1 1 calc R . .
C4 C 0.72835(15) -0.15122(9) 0.62675(11) 0.0265(4) Uani 1 1 d . . .
H4A H 0.6928 -0.1309 0.6735 0.032 Uiso 1 1 calc R . .
C5 C 0.67371(14) -0.14370(8) 0.52859(11) 0.0226(3) Uani 1 1 d . . .
C6 C 0.72599(14) -0.17342(9) 0.46024(11) 0.0224(3) Uani 1 1 d . . .
C7 C 0.64965(14) -0.15291(9) 0.36066(11) 0.0219(3) Uani 1 1 d . . .
C8 C 0.52814(14) -0.13612(8) 0.38347(11) 0.0220(3) Uani 1 1 d . . .
C9 C 0.47147(15) -0.09363(9) 0.52767(12) 0.0272(4) Uani 1 1 d . . .
H9A H 0.4318 -0.0446 0.5064 0.033 Uiso 1 1 calc R . .
H9B H 0.5067 -0.0914 0.5987 0.033 Uiso 1 1 calc R . .
C10 C 0.37970(14) -0.15530(9) 0.50384(11) 0.0249(4) Uani 1 1 d . . .
C11 C 0.28850(16) -0.15954(10) 0.54969(12) 0.0329(4) Uani 1 1 d . . .
H11A H 0.2850 -0.1231 0.5973 0.039 Uiso 1 1 calc R . .
C12 C 0.20303(17) -0.21585(10) 0.52710(13) 0.0379(4) Uani 1 1 d . . .
H12A H 0.1408 -0.2179 0.5586 0.046 Uiso 1 1 calc R . .
C13 C 0.20849(16) -0.26923(10) 0.45851(13) 0.0347(4) Uani 1 1 d . . .
H13A H 0.1503 -0.3084 0.4433 0.042 Uiso 1 1 calc R . .
C14 C 0.29770(15) -0.26606(9) 0.41194(12) 0.0280(4) Uani 1 1 d . . .
H14A H 0.3012 -0.3030 0.3649 0.034 Uiso 1 1 calc R . .
C15 C 0.38210(14) -0.20888(9) 0.43401(11) 0.0227(3) Uani 1 1 d . . .
C16 C 0.44753(14) -0.08390(9) 0.31291(11) 0.0223(3) Uani 1 1 d . . .
H16A H 0.4577 -0.0311 0.3236 0.027 Uiso 1 1 calc R . .
C17 C 0.36232(14) -0.10734(9) 0.23598(10) 0.0222(3) Uani 1 1 d . . .
H17A H 0.3454 -0.1599 0.2334 0.027 Uiso 1 1 calc R . .
C18 C 0.29170(14) -0.06286(8) 0.15534(11) 0.0216(3) Uani 1 1 d . . .
C19 C 0.21113(14) -0.09616(9) 0.07913(11) 0.0239(4) Uani 1 1 d . . .
H19A H 0.1970 -0.1488 0.0821 0.029 Uiso 1 1 calc R . .
C20 C 0.14761(14) -0.05594(9) -0.00403(11) 0.0222(3) Uani 1 1 d . . .
C21 C 0.06295(14) -0.08634(9) -0.08485(11) 0.0267(4) Uani 1 1 d . . .
H21A H 0.0425 -0.1383 -0.0848 0.032 Uiso 1 1 calc R . .
C22 C 0.00922(15) -0.04285(9) -0.16368(12) 0.0275(4) Uani 1 1 d . . .
H22A H -0.0474 -0.0653 -0.2172 0.033 Uiso 1 1 calc R . .
C23 C 0.03637(14) 0.03498(9) -0.16703(11) 0.0244(4) Uani 1 1 d . . .
C24 C 0.12085(14) 0.06575(9) -0.08689(11) 0.0254(4) Uani 1 1 d . . .
H24A H 0.1426 0.1175 -0.0866 0.030 Uiso 1 1 calc R . .
C25 C 0.17190(14) 0.02075(9) -0.00892(11) 0.0221(3) Uani 1 1 d . . .
C26 C 0.31222(14) 0.01797(9) 0.15048(11) 0.0221(3) Uani 1 1 d . . .
C27 C 0.64110(15) -0.21323(9) 0.28399(12) 0.0286(4) Uani 1 1 d . . .
H27A H 0.7204 -0.2208 0.2732 0.043 Uiso 1 1 calc R . .
H27B H 0.5838 -0.1972 0.2235 0.043 Uiso 1 1 calc R . .
H27C H 0.6137 -0.2607 0.3058 0.043 Uiso 1 1 calc R . .
C28 C 0.69981(15) -0.07976(9) 0.32832(12) 0.0284(4) Uani 1 1 d . . .
H28A H 0.7762 -0.0907 0.3140 0.043 Uiso 1 1 calc R . .
H28B H 0.7130 -0.0422 0.3802 0.043 Uiso 1 1 calc R . .
H28C H 0.6421 -0.0600 0.2702 0.043 Uiso 1 1 calc R . .
C29 C -0.11413(15) 0.05027(10) -0.32548(11) 0.0296(4) Uani 1 1 d . . .
H29A H -0.1679 0.0927 -0.3539 0.036 Uiso 1 1 calc R . .
H29B H -0.1620 0.0131 -0.3004 0.036 Uiso 1 1 calc R . .
C30 C -0.06947(18) 0.01335(11) -0.40423(12) 0.0409(5) Uani 1 1 d . . .
H30A H -0.1382 -0.0048 -0.4557 0.061 Uiso 1 1 calc R . .
H30B H -0.0172 -0.0293 -0.3769 0.061 Uiso 1 1 calc R . .
H30C H -0.0241 0.0502 -0.4309 0.061 Uiso 1 1 calc R . .
C31 C 0.02014(16) 0.15634(9) -0.25353(11) 0.0299(4) Uani 1 1 d . . .
H31A H 0.0036 0.1692 -0.3230 0.036 Uiso 1 1 calc R . .
H31B H 0.1081 0.1600 -0.2244 0.036 Uiso 1 1 calc R . .
C32 C -0.04138(16) 0.21380(10) -0.20547(13) 0.0349(4) Uani 1 1 d . . .
H32A H -0.0118 0.2644 -0.2141 0.052 Uiso 1 1 calc R . .
H32B H -0.0237 0.2025 -0.1362 0.052 Uiso 1 1 calc R . .
H32C H -0.1284 0.2117 -0.2349 0.052 Uiso 1 1 calc R . .


_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 C15 1.3881(17) . ?
O1 C8 1.4545(18) . ?
O2 C26 1.3711(18) . ?
O2 C25 1.3741(18) . ?
O3 C26 1.2137(19) . ?
N1 C5 1.407(2) . ?
N1 C8 1.4550(19) . ?
N1 C9 1.4599(19) . ?
N2 C23 1.364(2) . ?
N2 C29 1.457(2) . ?
N2 C31 1.461(2) . ?
C1 C6 1.376(2) . ?
C1 C2 1.390(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C6 C7 1.505(2) . ?
C7 C27 1.519(2) . ?
C7 C28 1.543(2) . ?
C7 C8 1.557(2) . ?
C8 C16 1.495(2) . ?
C9 C10 1.496(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.387(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.379(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14A 0.9500 . ?
C16 C17 1.330(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.453(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.362(2) . ?
C18 C26 1.456(2) . ?
C19 C20 1.412(2) . ?
C19 H19A 0.9500 . ?
C20 C25 1.393(2) . ?
C20 C21 1.405(2) . ?
C21 C22 1.370(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.418(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(2) . ?
C24 C25 1.370(2) . ?
C24 H24A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.516(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.513(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C15 O1 C8 114.49(11) . . ?
C26 O2 C25 123.42(12) . . ?
C5 N1 C8 106.73(12) . . ?
C5 N1 C9 121.25(12) . . ?
C8 N1 C9 114.93(12) . . ?
C23 N2 C29 122.39(14) . . ?
C23 N2 C31 121.49(14) . . ?
C29 N2 C31 116.12(13) . . ?
C6 C1 C2 118.85(15) . . ?
C6 C1 H1A 120.6 . . ?
C2 C1 H1A 120.6 . . ?
C3 C2 C1 120.09(16) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 121.78(15) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 117.44(15) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
C4 C5 C6 121.20(15) . . ?
C4 C5 N1 129.43(14) . . ?
C6 C5 N1 109.32(13) . . ?
C1 C6 C5 120.63(15) . . ?
C1 C6 C7 130.32(14) . . ?
C5 C6 C7 108.96(13) . . ?
C6 C7 C27 115.10(13) . . ?
C6 C7 C28 108.56(13) . . ?
C27 C7 C28 109.11(12) . . ?
C6 C7 C8 100.00(11) . . ?
C27 C7 C8 113.86(13) . . ?
C28 C7 C8 109.81(13) . . ?
O1 C8 N1 109.93(11) . . ?
O1 C8 C16 110.56(12) . . ?
N1 C8 C16 113.18(13) . . ?
O1 C8 C7 106.37(11) . . ?
N1 C8 C7 102.36(12) . . ?
C16 C8 C7 113.96(12) . . ?
N1 C9 C10 111.75(13) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 118.32(15) . . ?
C15 C10 C9 120.76(14) . . ?
C11 C10 C9 120.91(14) . . ?
C12 C11 C10 121.03(16) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 119.57(16) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.45(16) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.66(16) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C10 120.96(14) . . ?
C14 C15 O1 117.00(14) . . ?
C10 C15 O1 122.03(14) . . ?
C17 C16 C8 123.55(14) . . ?
C17 C16 H16A 118.2 . . ?
C8 C16 H16A 118.2 . . ?
C16 C17 C18 128.31(15) . . ?
C16 C17 H17A 115.8 . . ?
C18 C17 H17A 115.8 . . ?
C19 C18 C17 121.13(14) . . ?
C19 C18 C26 118.15(14) . . ?
C17 C18 C26 120.54(14) . . ?
C18 C19 C20 122.96(15) . . ?
C18 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C25 C20 C21 115.89(14) . . ?
C25 C20 C19 118.01(14) . . ?
C21 C20 C19 126.08(15) . . ?
C22 C21 C20 121.54(15) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 121.37(15) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
N2 C23 C24 121.02(15) . . ?
N2 C23 C22 121.48(15) . . ?
C24 C23 C22 117.50(15) . . ?
C25 C24 C23 119.54(15) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 O2 116.21(14) . . ?
C24 C25 C20 124.14(15) . . ?
O2 C25 C20 119.66(14) . . ?
O3 C26 O2 115.38(14) . . ?
O3 C26 C18 126.89(14) . . ?
O2 C26 C18 117.72(13) . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C28 H28A 109.5 . . ?
C7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 113.16(14) . . ?
N2 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 114.28(14) . . ?
N2 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C3 -0.7(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C5 N1 -177.11(15) . . . . ?
C8 N1 C5 C4 -160.45(15) . . . . ?
C9 N1 C5 C4 -26.2(2) . . . . ?
C8 N1 C5 C6 22.24(16) . . . . ?
C9 N1 C5 C6 156.46(13) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C2 C1 C6 C7 176.70(15) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
N1 C5 C6 C1 177.51(14) . . . . ?
C4 C5 C6 C7 -177.05(13) . . . . ?
N1 C5 C6 C7 0.52(17) . . . . ?
C1 C6 C7 C27 40.1(2) . . . . ?
C5 C6 C7 C27 -143.32(14) . . . . ?
C1 C6 C7 C28 -82.5(2) . . . . ?
C5 C6 C7 C28 94.08(15) . . . . ?
C1 C6 C7 C8 162.50(16) . . . . ?
C5 C6 C7 C8 -20.89(16) . . . . ?
C15 O1 C8 N1 49.64(16) . . . . ?
C15 O1 C8 C16 -76.04(15) . . . . ?
C15 O1 C8 C7 159.74(11) . . . . ?
C5 N1 C8 O1 78.21(14) . . . . ?
C9 N1 C8 O1 -59.28(16) . . . . ?
C5 N1 C8 C16 -157.62(12) . . . . ?
C9 N1 C8 C16 64.89(16) . . . . ?
C5 N1 C8 C7 -34.52(14) . . . . ?
C9 N1 C8 C7 -172.01(12) . . . . ?
C6 C7 C8 O1 -82.60(13) . . . . ?
C27 C7 C8 O1 40.70(16) . . . . ?
C28 C7 C8 O1 163.38(12) . . . . ?
C6 C7 C8 N1 32.74(14) . . . . ?
C27 C7 C8 N1 156.04(12) . . . . ?
C28 C7 C8 N1 -81.28(14) . . . . ?
C6 C7 C8 C16 155.32(13) . . . . ?
C27 C7 C8 C16 -81.38(17) . . . . ?
C28 C7 C8 C16 41.30(17) . . . . ?
C5 N1 C9 C10 -92.75(17) . . . . ?
C8 N1 C9 C10 38.06(17) . . . . ?
N1 C9 C10 C15 -8.8(2) . . . . ?
N1 C9 C10 C11 172.49(14) . . . . ?
C15 C10 C11 C12 0.5(2) . . . . ?
C9 C10 C11 C12 179.29(16) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C10 1.2(2) . . . . ?
C13 C14 C15 O1 179.93(14) . . . . ?
C11 C10 C15 C14 -1.4(2) . . . . ?
C9 C10 C15 C14 179.83(15) . . . . ?
C11 C10 C15 O1 179.96(14) . . . . ?
C9 C10 C15 O1 1.2(2) . . . . ?
C8 O1 C15 C14 159.13(13) . . . . ?
C8 O1 C15 C10 -22.19(19) . . . . ?
O1 C8 C16 C17 -26.2(2) . . . . ?
N1 C8 C16 C17 -150.07(14) . . . . ?
C7 C8 C16 C17 93.50(18) . . . . ?
C8 C16 C17 C18 -169.71(14) . . . . ?
C16 C17 C18 C19 176.79(15) . . . . ?
C16 C17 C18 C26 1.6(2) . . . . ?
C17 C18 C19 C20 -174.91(14) . . . . ?
C26 C18 C19 C20 0.4(2) . . . . ?
C18 C19 C20 C25 2.1(2) . . . . ?
C18 C19 C20 C21 -179.59(15) . . . . ?
C25 C20 C21 C22 0.7(2) . . . . ?
C19 C20 C21 C22 -177.64(15) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C29 N2 C23 C24 -173.68(14) . . . . ?
C31 N2 C23 C24 6.8(2) . . . . ?
C29 N2 C23 C22 6.5(2) . . . . ?
C31 N2 C23 C22 -173.08(14) . . . . ?
C21 C22 C23 N2 -179.76(14) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
N2 C23 C24 C25 179.13(14) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C23 C24 C25 O2 -178.50(13) . . . . ?
C23 C24 C25 C20 1.6(2) . . . . ?
C26 O2 C25 C24 -178.74(13) . . . . ?
C26 O2 C25 C20 1.1(2) . . . . ?
C21 C20 C25 C24 -1.4(2) . . . . ?
C19 C20 C25 C24 177.07(14) . . . . ?
C21 C20 C25 O2 178.69(13) . . . . ?
C19 C20 C25 O2 -2.8(2) . . . . ?
C25 O2 C26 O3 -179.27(13) . . . . ?
C25 O2 C26 C18 1.3(2) . . . . ?
C19 C18 C26 O3 178.63(15) . . . . ?
C17 C18 C26 O3 -6.1(2) . . . . ?
C19 C18 C26 O2 -2.0(2) . . . . ?
C17 C18 C26 O2 173.27(13) . . . . ?
C23 N2 C29 C30 -89.27(19) . . . . ?
C31 N2 C29 C30 90.31(18) . . . . ?
C23 N2 C31 C32 -86.55(19) . . . . ?
C29 N2 C31 C32 93.87(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.037


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 209 59 ' '
2 0.500 1.000 1.000 209 59 ' '
_platon_squeeze_details          
;
;
