# Electronic Supplementary Material (ESI) for ChemComm.
# 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_wt1999w-shelxl
# wt1999w-CMC-XiaoWenbo's_XWB-C-41_15-Jan-2010

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H15 N5 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C23 H19 N5 O5'
_chemical_formula_weight         445.43

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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0842(9)
_cell_length_b                   12.2092(13)
_cell_length_c                   12.7761(14)
_cell_angle_alpha                73.1170(10)
_cell_angle_beta                 73.449(2)
_cell_angle_gamma                79.959(2)
_cell_volume                     1150.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6480
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 SMASRT 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6480
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3989
_reflns_number_gt                2955
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_cell_refinement       'SAINT v7.34A (Bruker AXS Inc, 2006)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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.

There is a solvent molecule, ethylacetate, in the lattice (running PLATON
SQUEEZE routine on the structure without any solvent, resulted in a void with
about 48 electon density in it.) However, due to room temperature data, and
the solvent being seated in the special position, (0.5, 0.5, 0) where a
two-fold symmetry applies, the ethylacetate molecule has to be treated as
disorder and refined with 5 bond distances and 5 bond angle restraints and
one flattening restraints. A total of 11 restrains have been applied. 
The 5 bond distance restrains are: C22---O5 = 1.24(1)Å; C22---O6 = 1.35(1)Å;
C22---C23 = 1.48(1)Å; C24---O6 = 1.47(1)Å; C24---C25 = 1.53(1)Å;
angle C25-C24-O6 = 110°, angle C22-O6-C24 = 110°, angle O5-C22-O6 = 120°,
angle O5-C22-C23 = O6-C22-C23 = 120°; and the plane O5/O6/C22/C23 was
restrained to be planar. The atoms of ethyl acetate were only refined
isotropically with occupancy set to 0.5.

A total of 11 reflections were removed, two were removed due to inconsistent
equivalents, the remaining 9 reflections were removed due to disagreeable
Fc²/Fo² ratio.
;

_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)+(0.1242P)²+0.2333P] 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         3989
_refine_ls_number_parameters     297
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.032
_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 0.0919(3) 0.1598(2) 1.23706(19) 0.1068(8) Uani 1 1 d . . .
O2 O 0.2768(3) 0.01288(18) 1.23990(17) 0.0877(6) Uani 1 1 d . . .
O3 O 0.9166(3) 0.6417(2) 0.5991(3) 0.1273(10) Uani 1 1 d . . .
O4 O 1.0996(3) 0.4979(2) 0.6372(3) 0.1259(10) Uani 1 1 d . . .
N1 N 0.2755(2) 0.11734(16) 0.56248(15) 0.0553(5) Uani 1 1 d . . .
N2 N 0.1609(3) 0.09308(18) 0.75545(16) 0.0607(5) Uani 1 1 d . . .
N3 N 0.1813(3) 0.0870(2) 1.19286(18) 0.0675(6) Uani 1 1 d . . .
N4 N 0.4453(3) 0.24096(17) 0.72013(16) 0.0577(5) Uani 1 1 d . . .
N5 N 0.9546(3) 0.5392(2) 0.6300(2) 0.0837(7) Uani 1 1 d . . .
C1 C 0.2758(3) 0.13077(18) 0.66510(18) 0.0508(5) Uani 1 1 d . . .
C2 C 0.4262(3) 0.20090(17) 0.64305(18) 0.0489(5) Uani 1 1 d . . .
C3 C 0.5137(3) 0.21488(18) 0.52342(18) 0.0498(5) Uani 1 1 d . . .
C4 C 0.6604(3) 0.2659(2) 0.4536(2) 0.0577(6) Uani 1 1 d . . .
H4 H 0.7250 0.3011 0.4819 0.069 Uiso 1 1 calc R . .
C5 C 0.7091(3) 0.2638(2) 0.3418(2) 0.0682(7) Uani 1 1 d . . .
H5 H 0.8070 0.2981 0.2941 0.082 Uiso 1 1 calc R . .
C6 C 0.6141(4) 0.2112(3) 0.2999(2) 0.0739(7) Uani 1 1 d . . .
H6 H 0.6501 0.2099 0.2243 0.089 Uiso 1 1 calc R . .
C7 C 0.4662(4) 0.1599(2) 0.3673(2) 0.0657(7) Uani 1 1 d . . .
H7 H 0.4023 0.1251 0.3381 0.079 Uiso 1 1 calc R . .
C8 C 0.4178(3) 0.16278(18) 0.47878(18) 0.0521(5) Uani 1 1 d . . .
C9 C 0.1471(4) 0.0595(2) 0.5441(2) 0.0687(7) Uani 1 1 d . . .
H9A H 0.2039 -0.0047 0.5142 0.103 Uiso 1 1 calc R . .
H9B H 0.0878 0.1124 0.4915 0.103 Uiso 1 1 calc R . .
H9C H 0.0648 0.0328 0.6145 0.103 Uiso 1 1 calc R . .
C10 C 0.1712(3) 0.0957(2) 0.86279(19) 0.0554(6) Uani 1 1 d . . .
C11 C 0.0600(4) 0.1710(3) 0.9200(2) 0.0761(8) Uani 1 1 d . . .
H11 H -0.0177 0.2243 0.8851 0.091 Uiso 1 1 calc R . .
C12 C 0.0632(4) 0.1680(3) 1.0272(2) 0.0769(8) Uani 1 1 d . . .
H12 H -0.0098 0.2202 1.0643 0.092 Uiso 1 1 calc R . .
C13 C 0.1744(3) 0.0876(2) 1.07971(19) 0.0571(6) Uani 1 1 d . . .
C14 C 0.2809(4) 0.0096(2) 1.0272(2) 0.0664(7) Uani 1 1 d . . .
H14 H 0.3542 -0.0457 1.0641 0.080 Uiso 1 1 calc R . .
C15 C 0.2786(4) 0.0137(2) 0.9194(2) 0.0684(7) Uani 1 1 d . . .
H15 H 0.3508 -0.0397 0.8835 0.082 Uiso 1 1 calc R . .
C16 C 0.5760(3) 0.31438(19) 0.69540(18) 0.0517(5) Uani 1 1 d . . .
C17 C 0.5321(3) 0.4326(2) 0.6696(2) 0.0665(7) Uani 1 1 d . . .
H17 H 0.4189 0.4623 0.6668 0.080 Uiso 1 1 calc R . .
C18 C 0.6563(3) 0.5058(2) 0.6481(3) 0.0710(7) Uani 1 1 d . . .
H18 H 0.6282 0.5851 0.6296 0.085 Uiso 1 1 calc R . .
C19 C 0.8217(3) 0.4607(2) 0.6544(2) 0.0605(6) Uani 1 1 d . . .
C20 C 0.8671(3) 0.3444(2) 0.6807(2) 0.0644(7) Uani 1 1 d . . .
H20 H 0.9805 0.3157 0.6838 0.077 Uiso 1 1 calc R . .
C21 C 0.7439(3) 0.2704(2) 0.7024(2) 0.0644(6) Uani 1 1 d . . .
H21 H 0.7732 0.1912 0.7216 0.077 Uiso 1 1 calc R . .
C22 C 0.400(3) 0.3993(16) 0.0180(15) 0.319(12) Uiso 0.50 1 d PD A -1
C23 C 0.219(3) 0.438(3) 0.020(4) 0.47(3) Uiso 0.50 1 d PD A -1
H23A H 0.1741 0.4876 0.0694 0.712 Uiso 0.50 1 calc PR A -1
H23B H 0.1533 0.3725 0.0455 0.712 Uiso 0.50 1 calc PR A -1
H23C H 0.2095 0.4791 -0.0553 0.712 Uiso 0.50 1 calc PR A -1
O5 O 0.4776(19) 0.3037(14) 0.0087(13) 0.284(6) Uiso 0.50 1 d PD A -1
O6 O 0.518(4) 0.4725(17) 0.010(3) 0.385(10) Uiso 0.50 1 d PD A -1
C24 C 0.696(4) 0.409(2) -0.008(3) 0.358(14) Uiso 0.50 1 d PD A -1
H24A H 0.7257 0.3878 -0.0793 0.430 Uiso 0.50 1 calc PR A -1
H24B H 0.6970 0.3384 0.0518 0.430 Uiso 0.50 1 calc PR A -1
C25 C 0.835(4) 0.483(4) -0.009(4) 0.45(2) Uiso 0.50 1 d PD A -1
H25A H 0.9466 0.4394 -0.0198 0.675 Uiso 0.50 1 calc PR A -1
H25B H 0.8066 0.5027 0.0619 0.675 Uiso 0.50 1 calc PR A -1
H25C H 0.8362 0.5514 -0.0691 0.675 Uiso 0.50 1 calc PR A -1


_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 N3 1.210(3) . ?
O2 N3 1.217(3) . ?
O3 N5 1.211(3) . ?
O4 N5 1.210(3) . ?
N1 C1 1.368(3) . ?
N1 C8 1.398(3) . ?
N1 C9 1.456(3) . ?
N2 C1 1.279(3) . ?
N2 C10 1.407(3) . ?
N3 C13 1.460(3) . ?
N4 C2 1.275(3) . ?
N4 C16 1.412(3) . ?
N5 C19 1.471(3) . ?
C1 C2 1.523(3) . ?
C2 C3 1.463(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.401(3) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.383(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.367(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(4) . ?
C14 C15 1.368(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.388(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(4) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.246(9) . ?
C22 O6 1.380(10) . ?
C22 C23 1.455(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O6 C24 1.503(10) . ?
C24 C25 1.549(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C1 N1 C8 111.00(17) . . ?
C1 N1 C9 124.34(19) . . ?
C8 N1 C9 124.62(19) . . ?
C1 N2 C10 122.66(19) . . ?
O1 N3 O2 122.1(2) . . ?
O1 N3 C13 119.2(2) . . ?
O2 N3 C13 118.7(2) . . ?
C2 N4 C16 119.94(19) . . ?
O4 N5 O3 122.8(3) . . ?
O4 N5 C19 118.3(3) . . ?
O3 N5 C19 118.8(2) . . ?
N2 C1 N1 122.57(19) . . ?
N2 C1 C2 131.3(2) . . ?
N1 C1 C2 106.05(18) . . ?
N4 C2 C3 133.5(2) . . ?
N4 C2 C1 120.6(2) . . ?
C3 C2 C1 105.57(17) . . ?
C4 C3 C8 119.5(2) . . ?
C4 C3 C2 133.8(2) . . ?
C8 C3 C2 106.74(18) . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.9(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 117.3(2) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 N1 127.9(2) . . ?
C7 C8 C3 121.7(2) . . ?
N1 C8 C3 110.40(19) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.1(2) . . ?
C15 C10 N2 120.5(2) . . ?
C11 C10 N2 121.0(2) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 N3 119.6(2) . . ?
C12 C13 N3 119.4(2) . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 N4 121.2(2) . . ?
C17 C16 N4 118.9(2) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 N5 119.2(2) . . ?
C20 C19 N5 119.2(2) . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
O5 C22 O6 109.5(12) . . ?
O5 C22 C23 127.0(15) . . ?
O6 C22 C23 122.8(14) . . ?
C22 O6 C24 108.6(13) . . ?
O6 C24 C25 111.5(14) . . ?
O6 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
O6 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.049

# start Validation Reply Form
_vrf_PLAT002_wt1999w-shelxl      
;
PROBLEM: Number of Distance or Angle Restraints on AtSite 6
RESPONSE: The solvent ethylacetate molecule being seated in the special
position, (0.5, 0.5, 0) where a two-fold symmetry applies, the ethylacetate
molecule has to be treated as disorder and refined with 5 bond distances
and 5 bond angle restraints and one flattening restraints.
;
_vrf_PLAT072_wt1999w-shelxl      
;
PROBLEM: SHELXL First Parameter in WGHT Unusually Large. 0.12
RESPONSE: 
;
_vrf_PLAT342_wt1999w-shelxl      
;
PROBLEM: Short Inter X...Y Contact C23 .. C25 .. 3.17 Ang.
RESPONSE: However, due to room temperature data, and
the solvent being seated in the special position, (0.5, 0.5, 0) where a
two-fold symmetry applies, the ethylacetate molecule has to be treated as
disorder and refined with 5 bond distances and 5 bond angle restraints and
one flattening restraints. A total of 11 restrains have been applied.
The atoms of ethyl acetate were only refined isotropically with occupancy
set to 0.5. So there should be no short contact between C23 and C25 in 
reality.
;
_vrf_PLAT860_wt1999w-shelxl      
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 11
RESPONSE: A total of 11 restrains have been applied. 
The 5 bond distance restrains are: C22---O5 = 1.24(1)\%A; C22---O6 = 1.35(1)\%A;
C22---C23 = 1.48(1)\%A; C24---O6 = 1.47(1)\%A; C24---C25 = 1.53(1)\%A;
angle C25-C24-O6 = 110\%, angle C22-O6-C24 = 110\%, angle O5-C22-O6 = 120\%,
angle O5-C22-C23 = O6-C22-C23 = 120\%; and the plane O5/O6/C22/C23 was
restrained to be planar. 
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_vrf_PLAT_wt1999w-shelxl         
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PROBLEM: 
RESPONSE: 
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_database_code_depnum_ccdc_archive 'CCDC 973563'
