# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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_e:\130919a\work\t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 F3 N2 O5'
_chemical_formula_weight         398.34

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'
F F 0.0727 0.0534 '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)

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

_cell_length_a                   9.293(3)
_cell_length_b                   9.873(3)
_cell_length_c                   10.265(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.175(16)
_cell_angle_gamma                90.00
_cell_volume                     932.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2624
_cell_measurement_theta_min      13.16
_cell_measurement_theta_max      70.19

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11973
_diffrn_reflns_av_R_equivalents  0.3256
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         13.16
_diffrn_reflns_theta_max         70.58
_reflns_number_total             3101
_reflns_number_gt                1855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.47(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(8)
_refine_ls_number_reflns         3101
_refine_ls_number_parameters     256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2612
_refine_ls_R_factor_gt           0.2246
_refine_ls_wR_factor_ref         0.6210
_refine_ls_wR_factor_gt          0.5764
_refine_ls_goodness_of_fit_ref   2.269
_refine_ls_restrained_S_all      2.269
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.008

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
C1 C 0.346(4) 0.4279(18) 1.363(2) 0.180(10) Uani 1 1 d . . .
H1A H 0.4428 0.4502 1.3485 0.270 Uiso 1 1 calc R . .
H1B H 0.3494 0.3816 1.4459 0.270 Uiso 1 1 calc R . .
H1C H 0.2900 0.5095 1.3651 0.270 Uiso 1 1 calc R . .
C2 C 0.345(2) 0.3391(12) 1.1437(16) 0.124(5) Uani 1 1 d . . .
C3 C 0.476(2) 0.4033(15) 1.1352(15) 0.128(5) Uani 1 1 d . . .
H3 H 0.5211 0.4539 1.2060 0.154 Uiso 1 1 calc R . .
C4 C 0.544(3) 0.3922(14) 1.018(2) 0.145(7) Uani 1 1 d . . .
H4 H 0.6337 0.4322 1.0141 0.174 Uiso 1 1 calc R . .
C5 C 0.472(3) 0.3203(11) 0.9098(19) 0.140(6) Uani 1 1 d . . .
C6 C 0.336(2) 0.2539(13) 0.920(2) 0.131(5) Uani 1 1 d . . .
H6 H 0.2860 0.2056 0.8500 0.157 Uiso 1 1 calc R . .
C7 C 0.281(3) 0.2660(15) 1.043(2) 0.151(6) Uani 1 1 d . . .
H7 H 0.1963 0.2200 1.0527 0.181 Uiso 1 1 calc R . .
C8 C 0.531(3) 0.3077(15) 0.7816(10) 0.128(6) Uani 1 1 d . . .
H8 H 0.4795 0.2607 0.7114 0.153 Uiso 1 1 calc R . .
C9 C 0.810(2) 0.3846(11) 0.6207(15) 0.122(4) Uani 1 1 d . . .
C10 C 0.806(3) 0.5421(11) 0.6362(17) 0.139(6) Uani 1 1 d . . .
H10A H 0.7773 0.5629 0.7212 0.167 Uiso 1 1 calc R . .
H10B H 0.9036 0.5770 0.6364 0.167 Uiso 1 1 calc R . .
C11 C 0.950(3) 0.3289(18) 0.7048(9) 0.161(10) Uani 1 1 d . . .
C12 C 0.828(2) 0.3449(10) 0.4824(15) 0.124(4) Uani 1 1 d . . .
C13 C 0.920(3) 0.4120(14) 0.400(2) 0.174(9) Uani 1 1 d . . .
H13 H 0.9705 0.4886 0.4326 0.208 Uiso 1 1 calc R . .
C14 C 0.9357(18) 0.3706(13) 0.2782(17) 0.121(4) Uani 1 1 d . . .
H14 H 0.9942 0.4174 0.2271 0.145 Uiso 1 1 calc R . .
C15 C 0.864(3) 0.2585(14) 0.234(2) 0.147(6) Uani 1 1 d . . .
C16 C 0.769(3) 0.1894(13) 0.2967(18) 0.151(7) Uani 1 1 d . . .
H16 H 0.7191 0.1150 0.2572 0.181 Uiso 1 1 calc R . .
C17 C 0.747(2) 0.2330(13) 0.4264(14) 0.131(5) Uani 1 1 d . . .
H17 H 0.6809 0.1888 0.4718 0.157 Uiso 1 1 calc R . .
C18 C 0.827(3) 0.1167(13) 0.044(2) 0.153(6) Uani 1 1 d . . .
H18A H 0.8528 0.0361 0.0940 0.230 Uiso 1 1 calc R . .
H18B H 0.8514 0.1055 -0.0435 0.230 Uiso 1 1 calc R . .
H18C H 0.7247 0.1328 0.0390 0.230 Uiso 1 1 calc R . .
F1 F 0.9384(17) 0.3755(11) 0.8325(9) 0.161(4) Uani 1 1 d . . .
F2 F 0.934(2) 0.1994(9) 0.7173(11) 0.189(7) Uani 1 1 d . . .
F3 F 1.0655(19) 0.3747(14) 0.6756(18) 0.181(6) Uani 1 1 d . . .
N1 N 0.648(3) 0.3604(14) 0.7711(15) 0.150(6) Uani 1 1 d . . .
N2 N 0.713(4) 0.6095(15) 0.540(3) 0.184(8) Uani 1 1 d . . .
O5 O 0.9002(16) 0.2214(14) 0.1015(17) 0.157(5) Uani 1 1 d . . .
O1 O 0.278(2) 0.3408(11) 1.2578(15) 0.173(6) Uani 1 1 d . . .
O2 O 0.6789(15) 0.3275(8) 0.6420(11) 0.133(4) Uani 1 1 d . . .
O3 O 0.587(4) 0.5932(16) 0.556(3) 0.231(11) Uani 1 1 d . . .
O4 O 0.754(2) 0.673(2) 0.4517(18) 0.179(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.31(3) 0.079(7) 0.167(16) -0.008(9) 0.075(18) -0.018(13)
C2 0.176(12) 0.063(5) 0.141(10) 0.005(5) 0.056(9) 0.007(7)
C3 0.188(15) 0.086(7) 0.112(9) -0.007(5) 0.025(9) 0.017(8)
C4 0.201(16) 0.081(8) 0.171(15) 0.006(8) 0.088(14) -0.002(8)
C5 0.207(16) 0.057(5) 0.162(12) 0.012(6) 0.045(11) 0.016(7)
C6 0.160(11) 0.076(6) 0.173(14) 0.023(7) 0.077(10) 0.009(7)
C7 0.198(16) 0.071(6) 0.191(17) -0.004(8) 0.054(14) -0.022(8)
C8 0.222(18) 0.086(7) 0.072(5) -0.002(4) 0.013(7) 0.027(9)
C9 0.186(13) 0.065(5) 0.114(8) -0.004(4) 0.023(8) -0.019(6)
C10 0.234(19) 0.063(5) 0.123(10) 0.007(5) 0.030(10) -0.005(7)
C11 0.30(3) 0.119(9) 0.047(4) -0.003(5) -0.029(8) 0.057(14)
C12 0.183(12) 0.048(4) 0.143(9) 0.000(5) 0.032(8) 0.013(5)
C13 0.29(3) 0.061(6) 0.177(17) -0.002(8) 0.051(17) -0.026(10)
C14 0.146(8) 0.078(6) 0.144(11) -0.006(6) 0.036(8) -0.003(6)
C15 0.224(18) 0.071(6) 0.151(13) 0.003(6) 0.044(12) 0.014(9)
C16 0.24(2) 0.065(5) 0.151(13) 0.006(6) 0.028(13) -0.024(8)
C17 0.200(15) 0.072(6) 0.113(8) -0.001(5) -0.004(8) 0.019(7)
C18 0.213(16) 0.060(6) 0.194(16) -0.017(7) 0.053(13) 0.008(7)
F1 0.252(13) 0.114(6) 0.113(6) 0.000(4) 0.017(7) 0.010(6)
F2 0.33(2) 0.078(5) 0.145(8) 0.004(4) -0.005(9) 0.029(7)
F3 0.222(13) 0.125(8) 0.219(14) 0.023(8) 0.104(11) 0.006(7)
N1 0.245(19) 0.084(7) 0.127(10) -0.009(6) 0.044(10) -0.020(9)
N2 0.24(2) 0.072(7) 0.23(2) -0.006(9) 0.004(16) -0.039(10)
O5 0.158(8) 0.120(8) 0.204(12) -0.009(8) 0.069(9) -0.001(7)
O1 0.29(2) 0.076(5) 0.160(10) 0.000(6) 0.063(11) -0.020(8)
O2 0.197(10) 0.065(4) 0.148(8) -0.023(4) 0.068(7) -0.013(5)
O3 0.28(2) 0.085(8) 0.30(3) -0.005(10) -0.047(19) -0.034(12)
O4 0.202(13) 0.160(14) 0.178(13) 0.051(11) 0.033(10) 0.021(10)

_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
C1 O1 1.45(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.33(3) . ?
C2 C3 1.39(3) . ?
C2 O1 1.40(2) . ?
C3 C4 1.44(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.44(3) . ?
C5 C8 1.50(2) . ?
C6 C7 1.43(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.22(3) . ?
C8 H8 0.9300 . ?
C9 O2 1.39(2) . ?
C9 C12 1.50(2) . ?
C9 C11 1.55(3) . ?
C9 C10 1.564(15) . ?
C10 N2 1.38(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 F3 1.24(3) . ?
C11 F2 1.30(2) . ?
C11 F1 1.408(15) . ?
C12 C17 1.41(2) . ?
C12 C13 1.45(3) . ?
C13 C14 1.34(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.34(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.35(3) . ?
C15 O5 1.49(2) . ?
C16 C17 1.44(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O5 1.33(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 O2 1.433(18) . ?
N2 O4 1.21(3) . ?
N2 O3 1.22(4) . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 119.8(16) . . ?
C7 C2 O1 117.1(17) . . ?
C3 C2 O1 123.0(16) . . ?
C2 C3 C4 120.7(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.2(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.5(18) . . ?
C4 C5 C8 123.2(18) . . ?
C6 C5 C8 117.3(18) . . ?
C7 C6 C5 116.9(18) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C2 C7 C6 123.9(17) . . ?
C2 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N1 C8 C5 118.7(15) . . ?
N1 C8 H8 120.7 . . ?
C5 C8 H8 120.7 . . ?
O2 C9 C12 105.0(12) . . ?
O2 C9 C11 116.8(15) . . ?
C12 C9 C11 103.7(13) . . ?
O2 C9 C10 110.6(15) . . ?
C12 C9 C10 111.3(11) . . ?
C11 C9 C10 109.1(15) . . ?
N2 C10 C9 115.3(16) . . ?
N2 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
F3 C11 F2 120(2) . . ?
F3 C11 F1 106.8(19) . . ?
F2 C11 F1 101.9(14) . . ?
F3 C11 C9 114.9(15) . . ?
F2 C11 C9 108.1(19) . . ?
F1 C11 C9 103.5(15) . . ?
C17 C12 C13 116.3(15) . . ?
C17 C12 C9 117.7(13) . . ?
C13 C12 C9 126.0(14) . . ?
C14 C13 C12 124.0(16) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C15 C14 C13 116.8(17) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C16 125.8(18) . . ?
C14 C15 O5 110.1(17) . . ?
C16 C15 O5 124.1(17) . . ?
C15 C16 C17 118.7(17) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 118.1(17) . . ?
C12 C17 H17 121.0 . . ?
C16 C17 H17 120.9 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 N1 O2 106.4(13) . . ?
O4 N2 O3 125(3) . . ?
O4 N2 C10 124(3) . . ?
O3 N2 C10 111(2) . . ?
C18 O5 C15 115.4(15) . . ?
C2 O1 C1 115.7(17) . . ?
C9 O2 N1 110.5(12) . . ?

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
C7 C2 C3 C4 0(2) . . . . ?
O1 C2 C3 C4 176.7(14) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C3 C4 C5 C8 177.5(13) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C8 C5 C6 C7 179.7(13) . . . . ?
C3 C2 C7 C6 -3(3) . . . . ?
O1 C2 C7 C6 -180.0(15) . . . . ?
C5 C6 C7 C2 3(2) . . . . ?
C4 C5 C8 N1 1(2) . . . . ?
C6 C5 C8 N1 -178.4(15) . . . . ?
O2 C9 C10 N2 -68(2) . . . . ?
C12 C9 C10 N2 48(3) . . . . ?
C11 C9 C10 N2 162(2) . . . . ?
O2 C9 C11 F3 174.5(13) . . . . ?
C12 C9 C11 F3 59.5(16) . . . . ?
C10 C9 C11 F3 -59.2(18) . . . . ?
O2 C9 C11 F2 38.0(18) . . . . ?
C12 C9 C11 F2 -76.9(17) . . . . ?
C10 C9 C11 F2 164.4(15) . . . . ?
O2 C9 C11 F1 -69.5(17) . . . . ?
C12 C9 C11 F1 175.5(14) . . . . ?
C10 C9 C11 F1 57(2) . . . . ?
O2 C9 C12 C17 -20.1(18) . . . . ?
C11 C9 C12 C17 103.0(17) . . . . ?
C10 C9 C12 C17 -139.8(17) . . . . ?
O2 C9 C12 C13 159.0(17) . . . . ?
C11 C9 C12 C13 -78(2) . . . . ?
C10 C9 C12 C13 39(3) . . . . ?
C17 C12 C13 C14 -3(3) . . . . ?
C9 C12 C13 C14 178(2) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 5(3) . . . . ?
C13 C14 C15 O5 -176(2) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
O5 C15 C16 C17 177.9(17) . . . . ?
C13 C12 C17 C16 4(2) . . . . ?
C9 C12 C17 C16 -176.6(15) . . . . ?
C15 C16 C17 C12 -1(3) . . . . ?
C5 C8 N1 O2 177.6(11) . . . . ?
C9 C10 N2 O4 -104(2) . . . . ?
C9 C10 N2 O3 74(3) . . . . ?
C14 C15 O5 C18 -175.7(17) . . . . ?
C16 C15 O5 C18 3(3) . . . . ?
C7 C2 O1 C1 -176.5(19) . . . . ?
C3 C2 O1 C1 7(2) . . . . ?
C12 C9 O2 N1 -178.9(11) . . . . ?
C11 C9 O2 N1 66.8(14) . . . . ?
C10 C9 O2 N1 -58.8(18) . . . . ?
C8 N1 O2 C9 179.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        70.58
_diffrn_measured_fraction_theta_full 0.887
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 963303'