# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
#  of the CCDC or of third parties, and may not be copied or further
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data_MOF(1)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N4 O13 Zn2'
_chemical_formula_sum            'C36 H26 N4 O13 Zn2'
_chemical_formula_weight         853.35

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'
Zn Zn 0.2839 1.4301 '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                   12.0348(4)
_cell_length_b                   12.8584(4)
_cell_length_c                   13.6481(4)
_cell_angle_alpha                89.712(2)
_cell_angle_beta                 66.6440(10)
_cell_angle_gamma                75.3380(10)
_cell_volume                     1864.99(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            lightyellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72634
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.35
_reflns_number_total             9269
_reflns_number_gt                5977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0671P)²+2.0838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9269
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Zn1 Zn 0.92367(4) 0.42191(3) 0.22102(3) 0.03230(13) Uani 1 1 d . . .
Zn2 Zn 0.58506(4) 0.05394(4) -0.22681(3) 0.03795(14) Uani 1 1 d . . .
O6 O 0.7185(2) 0.2500(2) 0.0159(2) 0.0405(6) Uani 1 1 d . . .
O9 O 0.7596(2) 0.7351(2) 0.45217(19) 0.0403(6) Uani 1 1 d . . .
O1W O 0.6314(3) -0.0976(3) -0.1457(3) 0.0552(8) Uani 1 1 d . . .
O2 O 0.8316(3) 0.5437(2) 0.3338(2) 0.0474(7) Uani 1 1 d . . .
N2 N 1.1050(3) 0.4320(3) 0.1486(2) 0.0385(7) Uani 1 1 d . . .
O1 O 0.9103(3) 0.3622(2) 0.0983(2) 0.0466(7) Uani 1 1 d . . .
O4 O 0.6685(3) -0.0344(2) -0.3665(2) 0.0480(7) Uani 1 1 d . . .
O8 O 0.8453(3) 0.6245(3) 0.1874(2) 0.0567(8) Uani 1 1 d . . .
N4 N 0.4018(3) 0.0526(3) -0.1551(2) 0.0378(7) Uani 1 1 d . . .
O3 O 0.7075(3) 0.1091(2) -0.2000(2) 0.0569(8) Uani 1 1 d . . .
O5 O 0.5568(3) 0.1624(3) -0.0368(3) 0.0704(10) Uani 1 1 d . . .
O10 O 0.6879(4) 0.7932(3) 0.6647(2) 0.0806(12) Uani 1 1 d . . .
N1 N 0.9362(3) 0.3001(3) 0.3156(3) 0.0426(8) Uani 1 1 d . . .
N3 N 0.5420(3) 0.1972(3) -0.3105(3) 0.0479(8) Uani 1 1 d . . .
C2 C 0.7503(4) 0.2061(3) -0.0853(3) 0.0387(8) Uani 1 1 d . . .
C8 C 0.7904(4) 0.7326(3) 0.3446(3) 0.0396(9) Uani 1 1 d . . .
C5 C 0.8164(3) 0.2886(3) 0.0107(3) 0.0365(8) Uani 1 1 d . . .
C1 C 0.6617(4) 0.1562(3) -0.1051(3) 0.0455(10) Uani 1 1 d . . .
C15 C 0.1549(4) 0.0411(4) -0.0519(4) 0.0495(11) Uani 1 1 d . . .
C27 C 0.9507(4) 0.1311(4) 0.4418(4) 0.0526(11) Uani 1 1 d . . .
C4 C 0.9056(4) 0.2713(3) -0.0895(3) 0.0463(10) Uani 1 1 d . . .
H4 H 0.9807 0.2907 -0.1134 0.056 Uiso 1 1 calc R . .
C7 C 0.8226(3) 0.6269(3) 0.2842(3) 0.0416(9) Uani 1 1 d . . .
C3 C 0.8630(4) 0.2177(3) -0.1516(3) 0.0491(10) Uani 1 1 d . . .
H3 H 0.9048 0.1948 -0.2247 0.059 Uiso 1 1 calc R . .
C14 C 0.1896(4) 0.1306(4) -0.0324(3) 0.0526(11) Uani 1 1 d . . .
H14 H 0.1302 0.1889 0.0156 0.063 Uiso 1 1 calc R . .
C36 C 1.2787(4) 0.4451(4) -0.0092(4) 0.0577(12) Uani 1 1 d . . .
H36 H 1.3143 0.4421 -0.0837 0.069 Uiso 1 1 calc R . .
C35 C 1.1620(4) 0.4285(3) 0.0423(3) 0.0442(9) Uani 1 1 d . . .
H35 H 1.1208 0.4142 0.0011 0.053 Uiso 1 1 calc R . .
C16 C 0.2466(4) -0.0407(3) -0.1282(4) 0.0560(12) Uani 1 1 d . . .
H16 H 0.2261 -0.1009 -0.1460 0.067 Uiso 1 1 calc R . .
C30 C 0.9556(4) 0.0446(4) 0.5116(4) 0.0592(12) Uani 1 1 d . . .
H30 H 0.8888 0.0547 0.5787 0.071 Uiso 1 1 calc R . .
C13 C 0.3121(4) 0.1329(4) -0.0840(3) 0.0466(10) Uani 1 1 d . . .
H13 H 0.3341 0.1933 -0.0689 0.056 Uiso 1 1 calc R . .
C12 C 0.6939(4) 0.8661(3) 0.6057(3) 0.0442(9) Uani 1 1 d . . .
C10 C 0.7509(5) 0.9018(3) 0.4066(3) 0.0534(11) Uani 1 1 d . . .
H10 H 0.7402 0.9761 0.4106 0.064 Uiso 1 1 calc R . .
C9 C 0.7863(4) 0.8325(3) 0.3141(3) 0.0515(11) Uani 1 1 d . . .
H9 H 0.8036 0.8519 0.2449 0.062 Uiso 1 1 calc R . .
C11 C 0.7352(4) 0.8402(3) 0.4891(3) 0.0414(9) Uani 1 1 d . . .
C28 C 1.0384(4) 0.1232(4) 0.3376(4) 0.0605(13) Uani 1 1 d . . .
H28 H 1.1038 0.0604 0.3078 0.073 Uiso 1 1 calc R . .
C23 C 0.5353(5) 0.2967(4) -0.2786(4) 0.0662(13) Uani 1 1 d . . .
H23 H 0.5410 0.3088 -0.2139 0.079 Uiso 1 1 calc R . .
C32 C 1.3418(4) 0.4657(4) 0.0467(5) 0.0689(15) Uani 1 1 d . . .
C25 C 0.8521(4) 0.3074(4) 0.4152(4) 0.0755(17) Uani 1 1 d . . .
H25 H 0.7873 0.3710 0.4430 0.091 Uiso 1 1 calc R . .
C17 C 0.3684(4) -0.0327(3) -0.1777(4) 0.0496(10) Uani 1 1 d . . .
H17 H 0.4291 -0.0884 -0.2285 0.060 Uiso 1 1 calc R . .
C21 C 0.5180(5) 0.2670(5) -0.4652(5) 0.0762(16) Uani 1 1 d . . .
H21 H 0.5131 0.2527 -0.5298 0.091 Uiso 1 1 calc R . .
C18 C 0.0240(4) 0.0366(4) 0.0079(4) 0.0589(12) Uani 1 1 d . . .
H18 H -0.0287 0.0921 0.0622 0.071 Uiso 1 1 calc R . .
C29 C 1.0286(4) 0.2082(4) 0.2787(3) 0.0556(11) Uani 1 1 d . . .
H29 H 1.0895 0.2019 0.2091 0.067 Uiso 1 1 calc R . .
C22 C 0.5318(5) 0.1856(4) -0.4027(4) 0.0645(13) Uani 1 1 d . . .
H22 H 0.5342 0.1171 -0.4266 0.077 Uiso 1 1 calc R . .
C26 C 0.8559(5) 0.2257(4) 0.4793(4) 0.087(2) Uani 1 1 d . . .
H26 H 0.7940 0.2343 0.5487 0.104 Uiso 1 1 calc R . .
C20 C 0.5114(4) 0.3691(5) -0.4326(5) 0.0713(16) Uani 1 1 d . . .
C31 C 1.4645(5) 0.4901(5) -0.0081(8) 0.128(3) Uani 1 1 d . . .
H31 H 1.4860 0.4866 -0.0816 0.153 Uiso 1 1 calc R . .
C33 C 1.2845(5) 0.4676(5) 0.1581(5) 0.0869(18) Uani 1 1 d . . .
H33 H 1.3256 0.4802 0.2001 0.104 Uiso 1 1 calc R . .
C34 C 1.1660(4) 0.4507(5) 0.2059(4) 0.0656(14) Uani 1 1 d . . .
H34 H 1.1283 0.4525 0.2802 0.079 Uiso 1 1 calc R . .
C24 C 0.5201(5) 0.3834(4) -0.3370(5) 0.0798(17) Uani 1 1 d . . .
H24 H 0.5159 0.4517 -0.3111 0.096 Uiso 1 1 calc R . .
C19 C 0.4999(6) 0.4543(4) -0.5059(6) 0.092(2) Uani 1 1 d . . .
H19 H 0.4917 0.4335 -0.5673 0.110 Uiso 1 1 calc R . .
O2W O 0.4839(7) 0.3382(8) 0.2753(6) 0.231(4) Uani 1 1 d . . .
O3W O 0.7911(12) 0.5454(7) 0.5687(6) 0.277(6) Uani 1 1 d . . .
C6 C 0.8113(4) 0.3359(3) 0.1109(3) 0.0428(9) Uani 1 1 d . . .
O7 O 0.7201(3) 0.3476(4) 0.1956(3) 0.0872(13) Uani 1 1 d . . .
H1W H 0.651(8) -0.157(7) -0.191(7) 0.17(4) Uiso 1 1 d . . .
H2W H 0.586(5) -0.118(5) -0.091(5) 0.080(19) Uiso 1 1 d . . .


_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
Zn1 O1 1.926(2) . ?
Zn1 O2 1.960(3) . ?
Zn1 N1 2.039(3) . ?
Zn1 N2 2.046(3) . ?
Zn1 C7 2.596(4) . ?
Zn2 O3 1.941(3) . ?
Zn2 O4 1.965(3) . ?
Zn2 N4 2.032(3) . ?
Zn2 N3 2.221(3) . ?
Zn2 O1W 2.291(3) . ?
O6 C2 1.361(4) . ?
O6 C5 1.368(4) . ?
O9 C11 1.362(4) . ?
O9 C8 1.362(4) . ?
O2 C7 1.267(5) . ?
N2 C34 1.324(5) . ?
N2 C35 1.333(5) . ?
O1 C6 1.266(5) . ?
O4 C12 1.261(5) 1_544 ?
O8 C7 1.237(5) . ?
N4 C13 1.337(5) . ?
N4 C17 1.337(5) . ?
O3 C1 1.273(5) . ?
O5 C1 1.218(5) . ?
O10 C12 1.229(5) . ?
N1 C25 1.321(5) . ?
N1 C29 1.335(5) . ?
N3 C22 1.324(6) . ?
N3 C23 1.326(6) . ?
C2 C3 1.345(5) . ?
C2 C1 1.482(5) . ?
C8 C9 1.343(5) . ?
C8 C7 1.472(5) . ?
C5 C4 1.338(5) . ?
C5 C6 1.472(5) . ?
C15 C14 1.380(6) . ?
C15 C16 1.386(6) . ?
C15 C18 1.476(6) . ?
C27 C26 1.373(6) . ?
C27 C28 1.380(6) . ?
C27 C30 1.467(6) . ?
C4 C3 1.409(5) . ?
C14 C13 1.366(5) . ?
C36 C32 1.339(7) . ?
C36 C35 1.370(6) . ?
C16 C17 1.381(6) . ?
C30 C30 1.293(9) 2_756 ?
C12 O4 1.261(5) 1_566 ?
C12 C11 1.479(5) . ?
C10 C11 1.351(5) . ?
C10 C9 1.401(6) . ?
C28 C29 1.362(6) . ?
C23 C24 1.384(7) . ?
C32 C33 1.396(8) . ?
C32 C31 1.481(7) . ?
C25 C26 1.366(6) . ?
C21 C20 1.361(8) . ?
C21 C22 1.366(7) . ?
C18 C18 1.280(9) 2 ?
C20 C24 1.367(8) . ?
C20 C19 1.498(8) . ?
C31 C31 1.052(13) 2_865 ?
C33 C34 1.388(7) . ?
C19 C19 1.187(11) 2_664 ?
C6 O7 1.215(5) . ?

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
O1 Zn1 O2 138.60(12) . . ?
O1 Zn1 N1 106.61(13) . . ?
O2 Zn1 N1 98.82(12) . . ?
O1 Zn1 N2 98.89(12) . . ?
O2 Zn1 N2 106.60(12) . . ?
N1 Zn1 N2 103.07(12) . . ?
O1 Zn1 C7 118.89(12) . . ?
O2 Zn1 C7 28.13(11) . . ?
N1 Zn1 C7 126.91(13) . . ?
N2 Zn1 C7 95.80(12) . . ?
O3 Zn2 O4 109.04(13) . . ?
O3 Zn2 N4 140.64(13) . . ?
O4 Zn2 N4 110.25(12) . . ?
O3 Zn2 N3 90.32(13) . . ?
O4 Zn2 N3 88.57(13) . . ?
N4 Zn2 N3 92.88(12) . . ?
O3 Zn2 O1W 90.67(13) . . ?
O4 Zn2 O1W 89.52(12) . . ?
N4 Zn2 O1W 87.42(12) . . ?
N3 Zn2 O1W 178.05(13) . . ?
C2 O6 C5 105.9(3) . . ?
C11 O9 C8 106.5(3) . . ?
C7 O2 Zn1 105.0(2) . . ?
C34 N2 C35 117.7(4) . . ?
C34 N2 Zn1 121.2(3) . . ?
C35 N2 Zn1 120.9(3) . . ?
C6 O1 Zn1 119.2(3) . . ?
C12 O4 Zn2 133.4(3) 1_544 . ?
C13 N4 C17 117.7(3) . . ?
C13 N4 Zn2 123.1(3) . . ?
C17 N4 Zn2 119.2(3) . . ?
C1 O3 Zn2 111.4(3) . . ?
C25 N1 C29 116.9(3) . . ?
C25 N1 Zn1 121.6(3) . . ?
C29 N1 Zn1 121.4(3) . . ?
C22 N3 C23 115.5(4) . . ?
C22 N3 Zn2 120.4(3) . . ?
C23 N3 Zn2 123.9(3) . . ?
C3 C2 O6 110.0(3) . . ?
C3 C2 C1 131.4(4) . . ?
O6 C2 C1 118.6(3) . . ?
C9 C8 O9 110.1(3) . . ?
C9 C8 C7 132.2(4) . . ?
O9 C8 C7 117.7(3) . . ?
C4 C5 O6 110.7(3) . . ?
C4 C5 C6 131.1(3) . . ?
O6 C5 C6 118.1(3) . . ?
O5 C1 O3 125.4(4) . . ?
O5 C1 C2 122.3(4) . . ?
O3 C1 C2 112.3(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C18 119.4(4) . . ?
C16 C15 C18 123.2(4) . . ?
C26 C27 C28 116.8(4) . . ?
C26 C27 C30 120.1(4) . . ?
C28 C27 C30 123.1(4) . . ?
C5 C4 C3 106.2(3) . . ?
O8 C7 O2 124.3(4) . . ?
O8 C7 C8 118.1(4) . . ?
O2 C7 C8 117.5(3) . . ?
O8 C7 Zn1 78.4(2) . . ?
O2 C7 Zn1 46.83(18) . . ?
C8 C7 Zn1 159.2(3) . . ?
C2 C3 C4 107.1(4) . . ?
C13 C14 C15 119.5(4) . . ?
C32 C36 C35 120.6(4) . . ?
N2 C35 C36 123.0(4) . . ?
C17 C16 C15 119.9(4) . . ?
C30 C30 C27 125.8(5) 2_756 . ?
N4 C13 C14 123.3(4) . . ?
O10 C12 O4 126.8(4) . 1_566 ?
O10 C12 C11 119.9(4) . . ?
O4 C12 C11 113.3(3) 1_566 . ?
C11 C10 C9 107.0(4) . . ?
C8 C9 C10 106.8(3) . . ?
C10 C11 O9 109.6(3) . . ?
C10 C11 C12 132.9(4) . . ?
O9 C11 C12 117.5(3) . . ?
C29 C28 C27 119.5(4) . . ?
N3 C23 C24 123.2(5) . . ?
C36 C32 C33 117.2(4) . . ?
C36 C32 C31 120.8(6) . . ?
C33 C32 C31 122.0(6) . . ?
N1 C25 C26 122.9(4) . . ?
N4 C17 C16 122.1(4) . . ?
C20 C21 C22 119.9(6) . . ?
C18 C18 C15 126.2(7) 2 . ?
N1 C29 C28 123.5(4) . . ?
N3 C22 C21 124.7(5) . . ?
C25 C26 C27 120.4(4) . . ?
C21 C20 C24 116.5(5) . . ?
C21 C20 C19 117.5(6) . . ?
C24 C20 C19 125.9(6) . . ?
C31 C31 C32 141.3(15) 2_865 . ?
C34 C33 C32 119.7(5) . . ?
N2 C34 C33 121.8(5) . . ?
C20 C24 C23 120.3(5) . . ?
C19 C19 C20 127.0(10) 2_664 . ?
O7 C6 O1 125.0(4) . . ?
O7 C6 C5 122.0(4) . . ?
O1 C6 C5 112.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 1023975'
