# 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_stu7179

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N2 O2'
_chemical_formula_weight         368.42
_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 0.0181 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   P212121

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                   7.58000(10)
_cell_length_b                   13.21490(10)
_cell_length_c                   18.52820(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1855.95(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2574
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9433
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         66.90
_reflns_number_total             2976
_reflns_number_gt                2727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_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)+(0.0249P)²+0.4457P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         2976
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.97015(18) 0.97181(10) 0.96123(7) 0.0450(3) Uani 1 1 d . . .
O2 O 0.7145(2) 1.24523(14) 1.00919(8) 0.0692(5) Uani 1 1 d . . .
N1 N 0.8938(2) 1.11283(11) 1.02975(8) 0.0361(4) Uani 1 1 d . . .
N2 N 0.9182(2) 1.14680(12) 1.10283(8) 0.0362(4) Uani 1 1 d . . .
C1 C 0.9786(2) 1.01964(14) 1.01635(10) 0.0355(4) Uani 1 1 d . . .
C2 C 1.0783(3) 0.99275(14) 1.08558(10) 0.0355(4) Uani 1 1 d . . .
H2 H 1.0023 0.9476 1.1148 0.043 Uiso 1 1 calc R . .
C3 C 1.0858(3) 1.09718(14) 1.12329(10) 0.0345(4) Uani 1 1 d . . .
H3 H 1.1830 1.1361 1.1009 0.041 Uiso 1 1 calc R . .
C4 C 1.1158(3) 1.09704(14) 1.20362(10) 0.0365(4) Uani 1 1 d . . .
C5 C 0.9819(3) 1.12243(14) 1.25160(10) 0.0395(5) Uani 1 1 d . . .
C6 C 0.8019(3) 1.15041(18) 1.22425(11) 0.0477(5) Uani 1 1 d . . .
H6A H 0.7892 1.2242 1.2253 0.057 Uiso 1 1 calc R . .
H6B H 0.7125 1.1216 1.2565 0.057 Uiso 1 1 calc R . .
C7 C 0.7689(3) 1.11307(16) 1.14808(10) 0.0413(5) Uani 1 1 d . . .
H7A H 0.7605 1.0391 1.1475 0.050 Uiso 1 1 calc R . .
H7B H 0.6580 1.1410 1.1296 0.050 Uiso 1 1 calc R . .
C8 C 1.2836(3) 1.07375(15) 1.22960(11) 0.0416(5) Uani 1 1 d . . .
H8 H 1.3737 1.0564 1.1970 0.050 Uiso 1 1 calc R . .
C9 C 1.3189(3) 1.07586(16) 1.30286(11) 0.0465(5) Uani 1 1 d . . .
H9 H 1.4322 1.0597 1.3199 0.056 Uiso 1 1 calc R . .
C10 C 1.1869(3) 1.10181(17) 1.35079(11) 0.0490(5) Uani 1 1 d . . .
H10 H 1.2107 1.1046 1.4005 0.059 Uiso 1 1 calc R . .
C11 C 1.0196(3) 1.12371(16) 1.32534(11) 0.0466(5) Uani 1 1 d . . .
H11 H 0.9296 1.1397 1.3583 0.056 Uiso 1 1 calc R . .
C12 C 0.7962(3) 1.17472(16) 0.98430(11) 0.0451(5) Uani 1 1 d . . .
C21 C 1.2501(3) 0.93950(15) 1.07241(10) 0.0379(5) Uani 1 1 d . . .
C22 C 1.2799(3) 0.84431(16) 1.10020(13) 0.0549(6) Uani 1 1 d . . .
H22 H 1.1918 0.8133 1.1283 0.066 Uiso 1 1 calc R . .
C23 C 1.4359(4) 0.7933(2) 1.08786(16) 0.0719(8) Uani 1 1 d . . .
H23 H 1.4543 0.7288 1.1078 0.086 Uiso 1 1 calc R . .
C24 C 1.5651(3) 0.8381(2) 1.04577(14) 0.0659(7) Uani 1 1 d . . .
H24 H 1.6710 0.8034 1.0364 0.079 Uiso 1 1 calc R . .
C25 C 1.5386(3) 0.9327(2) 1.01777(13) 0.0555(6) Uani 1 1 d . . .
H25 H 1.6268 0.9632 0.9895 0.067 Uiso 1 1 calc R . .
C26 C 1.3820(3) 0.98364(16) 1.03097(11) 0.0446(5) Uani 1 1 d . . .
H26 H 1.3649 1.0487 1.0117 0.054 Uiso 1 1 calc R . .
C31 C 0.7955(3) 1.15324(14) 0.90496(11) 0.0406(5) Uani 1 1 d . . .
C32 C 0.6340(3) 1.14165(17) 0.87121(12) 0.0493(5) Uani 1 1 d . . .
H32 H 0.5297 1.1406 0.8987 0.059 Uiso 1 1 calc R . .
C33 C 0.6263(3) 1.13155(18) 0.79690(13) 0.0578(6) Uani 1 1 d . . .
H33 H 0.5171 1.1210 0.7740 0.069 Uiso 1 1 calc R . .
C34 C 0.7773(4) 1.13686(17) 0.75671(12) 0.0582(6) Uani 1 1 d . . .
H34 H 0.7713 1.1323 0.7061 0.070 Uiso 1 1 calc R . .
C35 C 0.9382(4) 1.14888(18) 0.79007(12) 0.0562(6) Uani 1 1 d . . .
H35 H 1.0415 1.1523 0.7621 0.067 Uiso 1 1 calc R . .
C36 C 0.9492(3) 1.15596(16) 0.86455(11) 0.0482(5) Uani 1 1 d . . .
H36 H 1.0594 1.1625 0.8873 0.058 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 1.203(2) . ?
O2 C12 1.210(2) . ?
N1 C12 1.387(3) . ?
N1 C1 1.411(2) . ?
N1 N2 1.438(2) . ?
N2 C7 1.477(2) . ?
N2 C3 1.479(2) . ?
C1 C2 1.531(3) . ?
C2 C21 1.500(3) . ?
C2 C3 1.548(3) . ?
C2 H2 0.9900 . ?
C3 C4 1.506(3) . ?
C3 H3 0.9900 . ?
C4 C5 1.391(3) . ?
C4 C8 1.394(3) . ?
C5 C11 1.396(3) . ?
C5 C6 1.502(3) . ?
C6 C7 1.516(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C31 1.497(3) . ?
C21 C22 1.378(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.383(3) . ?
C31 C36 1.385(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.367(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?

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
C12 N1 C1 130.58(17) . . ?
C12 N1 N2 117.12(15) . . ?
C1 N1 N2 112.29(14) . . ?
N1 N2 C7 109.96(14) . . ?
N1 N2 C3 102.33(13) . . ?
C7 N2 C3 112.26(14) . . ?
O1 C1 N1 125.70(17) . . ?
O1 C1 C2 128.04(17) . . ?
N1 C1 C2 106.26(15) . . ?
C21 C2 C1 113.64(15) . . ?
C21 C2 C3 117.38(16) . . ?
C1 C2 C3 100.92(14) . . ?
C21 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
N2 C3 C4 112.58(15) . . ?
N2 C3 C2 104.36(15) . . ?
C4 C3 C2 116.79(15) . . ?
N2 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
C5 C4 C8 119.91(17) . . ?
C5 C4 C3 121.41(17) . . ?
C8 C4 C3 118.66(17) . . ?
C4 C5 C11 118.63(19) . . ?
C4 C5 C6 120.47(17) . . ?
C11 C5 C6 120.89(19) . . ?
C5 C6 C7 112.58(17) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C6 107.68(17) . . ?
N2 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 C4 120.69(19) . . ?
C9 C8 H8 119.7 . . ?
C4 C8 H8 119.7 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.78(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C5 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C5 C11 H11 119.4 . . ?
O2 C12 N1 119.69(18) . . ?
O2 C12 C31 121.23(18) . . ?
N1 C12 C31 119.08(18) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C2 120.64(19) . . ?
C26 C21 C2 121.17(18) . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 120.18(18) . . ?
C32 C31 C12 117.90(19) . . ?
C36 C31 C12 121.53(19) . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.1(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?

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
C12 N1 N2 C7 87.15(19) . . . . ?
C1 N1 N2 C7 -93.72(17) . . . . ?
C12 N1 N2 C3 -153.39(17) . . . . ?
C1 N1 N2 C3 25.74(18) . . . . ?
C12 N1 C1 O1 -5.8(3) . . . . ?
N2 N1 C1 O1 175.25(18) . . . . ?
C12 N1 C1 C2 175.12(19) . . . . ?
N2 N1 C1 C2 -3.9(2) . . . . ?
O1 C1 C2 C21 35.8(3) . . . . ?
N1 C1 C2 C21 -145.11(16) . . . . ?
O1 C1 C2 C3 162.4(2) . . . . ?
N1 C1 C2 C3 -18.54(18) . . . . ?
N1 N2 C3 C4 -164.10(15) . . . . ?
C7 N2 C3 C4 -46.3(2) . . . . ?
N1 N2 C3 C2 -36.49(16) . . . . ?
C7 N2 C3 C2 81.35(17) . . . . ?
C21 C2 C3 N2 158.03(15) . . . . ?
C1 C2 C3 N2 33.99(17) . . . . ?
C21 C2 C3 C4 -77.0(2) . . . . ?
C1 C2 C3 C4 158.97(16) . . . . ?
N2 C3 C4 C5 12.2(3) . . . . ?
C2 C3 C4 C5 -108.5(2) . . . . ?
N2 C3 C4 C8 -165.86(17) . . . . ?
C2 C3 C4 C8 73.4(2) . . . . ?
C8 C4 C5 C11 -0.1(3) . . . . ?
C3 C4 C5 C11 -178.16(17) . . . . ?
C8 C4 C5 C6 178.35(19) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 20.0(3) . . . . ?
C11 C5 C6 C7 -161.59(19) . . . . ?
N1 N2 C7 C6 179.74(15) . . . . ?
C3 N2 C7 C6 66.5(2) . . . . ?
C5 C6 C7 N2 -51.6(2) . . . . ?
C5 C4 C8 C9 -0.2(3) . . . . ?
C3 C4 C8 C9 177.92(17) . . . . ?
C4 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C5 -1.5(3) . . . . ?
C4 C5 C11 C10 1.0(3) . . . . ?
C6 C5 C11 C10 -177.5(2) . . . . ?
C1 N1 C12 O2 170.1(2) . . . . ?
N2 N1 C12 O2 -11.0(3) . . . . ?
C1 N1 C12 C31 -10.4(3) . . . . ?
N2 N1 C12 C31 168.51(17) . . . . ?
C1 C2 C21 C22 -120.6(2) . . . . ?
C3 C2 C21 C22 122.0(2) . . . . ?
C1 C2 C21 C26 58.2(2) . . . . ?
C3 C2 C21 C26 -59.2(2) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C2 C21 C22 C23 179.0(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C2 C21 C26 C25 -178.49(18) . . . . ?
O2 C12 C31 C32 -54.6(3) . . . . ?
N1 C12 C31 C32 125.9(2) . . . . ?
O2 C12 C31 C36 118.3(3) . . . . ?
N1 C12 C31 C36 -61.2(3) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C12 C31 C32 C33 173.72(19) . . . . ?
C31 C32 C33 C34 -2.5(4) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C12 C31 C36 C35 -171.5(2) . . . . ?
C34 C35 C36 C31 -1.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O2 0.99 2.58 3.364(2) 135.6 4_577
C36 H36 O2 0.94 2.56 3.350(3) 142.1 4_577
C25 H25 O1 0.94 2.66 3.473(3) 145.6 1_655

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.030
#=============================================================================
#  end of cif data for "stu7179" (compound 3a)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1019046'
