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

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#                                CCDC 
# 
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#  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.
#
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#  fide research purposes only. It may contain copyright material
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data_bam1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H32 N2 O'
_chemical_formula_sum            'C32 H32 N2 O'
_chemical_formula_weight         460.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   8.9943(2)
_cell_length_b                   12.2511(2)
_cell_length_c                   22.3616(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2464.03(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    50258
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      68.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;


_exptl_special_details           
; 
 4031 images x 2 sec / 12 sec @ 42.00 mm; 1.0 deg omega scans; 40kV/30mA 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            70054
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.95
_diffrn_reflns_theta_max         68.23
_reflns_number_total             4509
_reflns_number_gt                4477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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          
; 
Assignment of the absolute structure was not unambiguous based on the Flack parameter
refinement.  The value (near zero of correct assignment, near 1.0 for inverted 
assignment) was good however the su is large.  Not surprising given only a single
oxygen atom as an anomolous scatterer.  However analysis of the Bayesian statistics
associated with Bijovet pairs in the data clearly support the presented assignment as 
correct.  Output supporting this assignment is appended.

Space Group P212121                                                             
Wavelength    1.54178                                                           
Flack x ....    -0.02                                                           
Flack (su) .     0.19                                                           


Bijvoet Pairs    1936                                                           
Coverage ...      100                                                           
DiffCalcMax.    15.48                                                           
Outlier Crit    30.95                                                           
Scatter Plot                                                                    
Sigma Crit..     0.25                                                           
Select Pairs      557                                                           
Number Plus       341                                                           
Number Minus      216                                                           
Aver. Ratio     0.933                                                           
Slope ......    0.953                                                           


Normal Prob. Plot                                                               
Sample Size.     1883                                                           
Corr. Coeff.    0.995                                                           
Intercept ..    0.049                                                           
Slope ......    1.273                                                           


Bayesian Statistics                                                             
Type ....... Gaussian                                                           
Select Pairs     1883                                                           
P2(true)....    1.000                                                           
P3(true)....    1.000                                                           
P3(rac-twin)  0.5E-25                                                           
P3(false) ..  0.1-104                                                           
G ..........   0.9664                                                           
G (su) .....   0.0894                                                           
Hooft y ....     0.02                                                           
Hooft (su) .     0.04                                                           

 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)+(0.0357P)²+0.4823P] 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     SHELXL
_refine_ls_extinction_coef       0.00276(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(19)
_refine_ls_number_reflns         4509
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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 0.69573(9) 0.74258(6) 0.78106(4) 0.02307(18) Uani 1 1 d . . .
N1 N 0.34140(10) 0.15192(7) 0.92493(4) 0.0184(2) Uani 1 1 d . . .
N2 N 0.71763(12) -0.19908(9) 0.98903(5) 0.0289(2) Uani 1 1 d . . .
C1 C 0.78084(12) 0.66771(9) 0.79324(5) 0.0186(2) Uani 1 1 d . . .
C2 C 0.94557(12) 0.68569(9) 0.79373(5) 0.0195(2) Uani 1 1 d . . .
C3 C 0.99855(13) 0.79253(10) 0.79815(5) 0.0221(2) Uani 1 1 d . . .
H3 H 0.9304 0.8514 0.8020 0.026 Uiso 1 1 calc R . .
C4 C 1.15025(14) 0.81317(10) 0.79702(6) 0.0271(3) Uani 1 1 d . . .
H4 H 1.1857 0.8860 0.8003 0.032 Uiso 1 1 calc R . .
C5 C 1.25044(13) 0.72727(11) 0.79110(6) 0.0288(3) Uani 1 1 d . . .
H5 H 1.3543 0.7413 0.7906 0.035 Uiso 1 1 calc R . .
C6 C 1.19829(14) 0.62145(11) 0.78600(6) 0.0282(3) Uani 1 1 d . . .
H6 H 1.2668 0.5629 0.7817 0.034 Uiso 1 1 calc R . .
C7 C 1.04654(13) 0.60003(10) 0.78705(5) 0.0234(2) Uani 1 1 d . . .
H7 H 1.0116 0.5272 0.7832 0.028 Uiso 1 1 calc R . .
C8 C 0.71917(12) 0.55775(9) 0.80786(5) 0.0183(2) Uani 1 1 d . . .
C9 C 0.78029(12) 0.49142(9) 0.85222(5) 0.0200(2) Uani 1 1 d . . .
H9 H 0.8686 0.5135 0.8722 0.024 Uiso 1 1 calc R . .
C10 C 0.71288(12) 0.39347(9) 0.86733(5) 0.0196(2) Uani 1 1 d . . .
H10 H 0.7553 0.3498 0.8980 0.024 Uiso 1 1 calc R . .
C11 C 0.58418(12) 0.35754(9) 0.83855(5) 0.0177(2) Uani 1 1 d . . .
C12 C 0.52525(12) 0.42355(9) 0.79318(5) 0.0185(2) Uani 1 1 d . . .
H12 H 0.4397 0.4000 0.7719 0.022 Uiso 1 1 calc R . .
C13 C 0.59029(12) 0.52290(9) 0.77901(5) 0.0184(2) Uani 1 1 d . . .
H13 H 0.5464 0.5678 0.7492 0.022 Uiso 1 1 calc R . .
C14 C 0.50980(13) 0.25221(9) 0.85627(5) 0.0181(2) Uani 1 1 d . . .
H14A H 0.5875 0.1965 0.8635 0.022 Uiso 1 1 calc R . .
H14B H 0.4481 0.2266 0.8224 0.022 Uiso 1 1 calc R . .
C15 C 0.40966(13) 0.26028(9) 0.91306(5) 0.0183(2) Uani 1 1 d . . .
C16 C 0.50179(14) 0.29524(10) 0.96725(5) 0.0237(2) Uani 1 1 d . . .
H16A H 0.4406 0.2905 1.0034 0.035 Uiso 1 1 calc R . .
H16B H 0.5357 0.3706 0.9618 0.035 Uiso 1 1 calc R . .
H16C H 0.5881 0.2470 0.9713 0.035 Uiso 1 1 calc R . .
C17 C 0.28530(13) 0.34409(9) 0.90498(5) 0.0210(2) Uani 1 1 d . . .
H17A H 0.2345 0.3550 0.9438 0.025 Uiso 1 1 calc R . .
H17B H 0.3297 0.4148 0.8930 0.025 Uiso 1 1 calc R . .
C18 C 0.17079(13) 0.31065(10) 0.85845(5) 0.0226(2) Uani 1 1 d . . .
H18A H 0.0895 0.3651 0.8572 0.027 Uiso 1 1 calc R . .
H18B H 0.2178 0.3080 0.8184 0.027 Uiso 1 1 calc R . .
C19 C 0.10867(13) 0.20009(10) 0.87397(5) 0.0197(2) Uani 1 1 d . . .
C20 C -0.03578(13) 0.17083(10) 0.85864(5) 0.0240(3) Uani 1 1 d . . .
H20 H -0.0938 0.2203 0.8357 0.029 Uiso 1 1 calc R . .
C21 C -0.09807(13) 0.07228(10) 0.87556(5) 0.0260(3) Uani 1 1 d . . .
H21 H -0.1972 0.0544 0.8647 0.031 Uiso 1 1 calc R . .
C22 C -0.01249(13) 0.00018(10) 0.90873(6) 0.0245(2) Uani 1 1 d . . .
H22 H -0.0537 -0.0675 0.9212 0.029 Uiso 1 1 calc R . .
C23 C 0.13258(13) 0.02600(9) 0.92385(5) 0.0205(2) Uani 1 1 d . . .
H23 H 0.1901 -0.0247 0.9462 0.025 Uiso 1 1 calc R . .
C24 C 0.19622(12) 0.12620(9) 0.90667(5) 0.0176(2) Uani 1 1 d . . .
C25 C 0.43737(12) 0.06335(9) 0.94089(5) 0.0173(2) Uani 1 1 d . . .
C26 C 0.48503(12) -0.01224(9) 0.89841(5) 0.0194(2) Uani 1 1 d . . .
H26 H 0.4548 -0.0037 0.8580 0.023 Uiso 1 1 calc R . .
C27 C 0.57555(13) -0.09960(9) 0.91370(5) 0.0209(2) Uani 1 1 d . . .
H27 H 0.6055 -0.1501 0.8838 0.025 Uiso 1 1 calc R . .
C28 C 0.62344(12) -0.11404(9) 0.97315(5) 0.0205(2) Uani 1 1 d . . .
C29 C 0.57365(13) -0.03889(9) 1.01580(5) 0.0201(2) Uani 1 1 d . . .
H29 H 0.6031 -0.0470 1.0564 0.024 Uiso 1 1 calc R . .
C30 C 0.48174(13) 0.04745(9) 0.99974(5) 0.0194(2) Uani 1 1 d . . .
H30 H 0.4485 0.0967 1.0297 0.023 Uiso 1 1 calc R . .
C31 C 0.73783(18) -0.28853(11) 0.94840(6) 0.0365(3) Uani 1 1 d . . .
H31A H 0.6413 -0.3221 0.9398 0.055 Uiso 1 1 calc R . .
H31B H 0.8039 -0.3428 0.9665 0.055 Uiso 1 1 calc R . .
H31C H 0.7821 -0.2617 0.9111 0.055 Uiso 1 1 calc R . .
C32 C 0.74627(17) -0.21852(11) 1.05151(6) 0.0357(3) Uani 1 1 d . . .
H32A H 0.7918 -0.1535 1.0693 0.054 Uiso 1 1 calc R . .
H32B H 0.8140 -0.2807 1.0557 0.054 Uiso 1 1 calc R . .
H32C H 0.6525 -0.2346 1.0720 0.054 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 C1 1.2254(14) . ?
N1 C24 1.4039(14) . ?
N1 C25 1.4317(14) . ?
N1 C15 1.4866(14) . ?
N2 C28 1.3889(15) . ?
N2 C31 1.4350(17) . ?
N2 C32 1.4407(17) . ?
C1 C8 1.4931(15) . ?
C1 C2 1.4979(16) . ?
C2 C7 1.3959(17) . ?
C2 C3 1.3964(16) . ?
C3 C4 1.3879(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3918(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3834(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.3901(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3936(16) . ?
C8 C9 1.3952(16) . ?
C9 C10 1.3863(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3957(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.4015(16) . ?
C11 C14 1.5065(15) . ?
C12 C13 1.3871(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.5600(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.5291(16) . ?
C15 C16 1.5293(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5203(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5057(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.3907(17) . ?
C19 C24 1.4051(16) . ?
C20 C21 1.3838(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.3866(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3845(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4078(16) . ?
C23 H23 0.9500 . ?
C25 C30 1.3889(16) . ?
C25 C26 1.3943(16) . ?
C26 C27 1.3875(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.4086(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3992(17) . ?
C29 C30 1.3897(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
C24 N1 C25 117.59(9) . . ?
C24 N1 C15 122.18(9) . . ?
C25 N1 C15 118.18(8) . . ?
C28 N2 C31 119.22(11) . . ?
C28 N2 C32 118.75(10) . . ?
C31 N2 C32 117.72(11) . . ?
O1 C1 C8 119.47(10) . . ?
O1 C1 C2 120.62(10) . . ?
C8 C1 C2 119.91(10) . . ?
C7 C2 C3 119.35(11) . . ?
C7 C2 C1 122.15(10) . . ?
C3 C2 C1 118.42(10) . . ?
C4 C3 C2 120.33(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.03(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.79(11) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.56(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.91(11) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 118.58(10) . . ?
C13 C8 C1 118.95(10) . . ?
C9 C8 C1 122.33(10) . . ?
C10 C9 C8 120.34(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.56(10) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.74(10) . . ?
C10 C11 C14 121.15(10) . . ?
C12 C11 C14 121.11(10) . . ?
C13 C12 C11 120.82(10) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.92(10) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C11 C14 C15 114.59(9) . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N1 C15 C17 108.58(9) . . ?
N1 C15 C16 109.41(9) . . ?
C17 C15 C16 107.57(9) . . ?
N1 C15 C14 109.10(9) . . ?
C17 C15 C14 111.64(9) . . ?
C16 C15 C14 110.49(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 113.30(9) . . ?
C18 C17 H17A 108.9 . . ?
C15 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C15 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 109.63(9) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C24 119.06(11) . . ?
C20 C19 C18 121.44(11) . . ?
C24 C19 C18 119.45(10) . . ?
C21 C20 C19 122.39(11) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.51(11) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 120.54(11) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.05(11) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
N1 C24 C19 121.87(10) . . ?
N1 C24 C23 119.64(10) . . ?
C19 C24 C23 118.42(10) . . ?
C30 C25 C26 117.65(10) . . ?
C30 C25 N1 121.05(10) . . ?
C26 C25 N1 121.26(10) . . ?
C27 C26 C25 121.66(10) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.59(10) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N2 C28 C29 120.97(11) . . ?
N2 C28 C27 121.47(11) . . ?
C29 C28 C27 117.57(10) . . ?
C30 C29 C28 121.00(10) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C25 C30 C29 121.50(10) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 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
O1 C1 C2 C7 -157.75(11) . . . . ?
C8 C1 C2 C7 22.41(16) . . . . ?
O1 C1 C2 C3 19.10(17) . . . . ?
C8 C1 C2 C3 -160.74(10) . . . . ?
C7 C2 C3 C4 -1.18(17) . . . . ?
C1 C2 C3 C4 -178.12(11) . . . . ?
C2 C3 C4 C5 0.38(19) . . . . ?
C3 C4 C5 C6 0.40(19) . . . . ?
C4 C5 C6 C7 -0.36(19) . . . . ?
C5 C6 C7 C2 -0.46(19) . . . . ?
C3 C2 C7 C6 1.22(17) . . . . ?
C1 C2 C7 C6 178.04(11) . . . . ?
O1 C1 C8 C13 34.03(15) . . . . ?
C2 C1 C8 C13 -146.13(11) . . . . ?
O1 C1 C8 C9 -141.67(12) . . . . ?
C2 C1 C8 C9 38.17(15) . . . . ?
C13 C8 C9 C10 -0.50(16) . . . . ?
C1 C8 C9 C10 175.21(10) . . . . ?
C8 C9 C10 C11 0.81(17) . . . . ?
C9 C10 C11 C12 0.52(16) . . . . ?
C9 C10 C11 C14 -178.59(10) . . . . ?
C10 C11 C12 C13 -2.16(15) . . . . ?
C14 C11 C12 C13 176.94(10) . . . . ?
C11 C12 C13 C8 2.52(16) . . . . ?
C9 C8 C13 C12 -1.14(16) . . . . ?
C1 C8 C13 C12 -177.00(10) . . . . ?
C10 C11 C14 C15 80.26(13) . . . . ?
C12 C11 C14 C15 -98.82(12) . . . . ?
C24 N1 C15 C17 23.85(13) . . . . ?
C25 N1 C15 C17 -172.81(9) . . . . ?
C24 N1 C15 C16 140.99(10) . . . . ?
C25 N1 C15 C16 -55.66(12) . . . . ?
C24 N1 C15 C14 -98.03(11) . . . . ?
C25 N1 C15 C14 65.32(12) . . . . ?
C11 C14 C15 N1 179.05(9) . . . . ?
C11 C14 C15 C17 59.04(12) . . . . ?
C11 C14 C15 C16 -60.63(12) . . . . ?
N1 C15 C17 C18 -52.98(12) . . . . ?
C16 C15 C17 C18 -171.29(9) . . . . ?
C14 C15 C17 C18 67.34(12) . . . . ?
C15 C17 C18 C19 55.28(13) . . . . ?
C17 C18 C19 C20 149.99(10) . . . . ?
C17 C18 C19 C24 -27.52(14) . . . . ?
C24 C19 C20 C21 1.48(17) . . . . ?
C18 C19 C20 C21 -176.04(11) . . . . ?
C19 C20 C21 C22 -0.37(18) . . . . ?
C20 C21 C22 C23 -0.76(18) . . . . ?
C21 C22 C23 C24 0.76(18) . . . . ?
C25 N1 C24 C19 -160.92(10) . . . . ?
C15 N1 C24 C19 2.52(16) . . . . ?
C25 N1 C24 C23 22.30(15) . . . . ?
C15 N1 C24 C23 -174.26(10) . . . . ?
C20 C19 C24 N1 -178.25(10) . . . . ?
C18 C19 C24 N1 -0.68(16) . . . . ?
C20 C19 C24 C23 -1.44(16) . . . . ?
C18 C19 C24 C23 176.13(10) . . . . ?
C22 C23 C24 N1 177.24(10) . . . . ?
C22 C23 C24 C19 0.36(16) . . . . ?
C24 N1 C25 C30 -111.03(12) . . . . ?
C15 N1 C25 C30 84.85(13) . . . . ?
C24 N1 C25 C26 66.54(14) . . . . ?
C15 N1 C25 C26 -97.58(12) . . . . ?
C30 C25 C26 C27 -1.00(16) . . . . ?
N1 C25 C26 C27 -178.65(10) . . . . ?
C25 C26 C27 C28 -0.55(17) . . . . ?
C31 N2 C28 C29 165.15(12) . . . . ?
C32 N2 C28 C29 8.97(18) . . . . ?
C31 N2 C28 C27 -15.40(17) . . . . ?
C32 N2 C28 C27 -171.58(12) . . . . ?
C26 C27 C28 N2 -178.06(11) . . . . ?
C26 C27 C28 C29 1.41(17) . . . . ?
N2 C28 C29 C30 178.74(11) . . . . ?
C27 C28 C29 C30 -0.74(16) . . . . ?
C26 C25 C30 C29 1.69(16) . . . . ?
N1 C25 C30 C29 179.34(10) . . . . ?
C28 C29 C30 C25 -0.83(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.028
_database_code_depnum_ccdc_archive 'CCDC 1001459'
