# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # 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. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_DPDT-ICZ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H36 N2' _chemical_formula_weight 520.69 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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.8613(18) _cell_length_b 15.781(3) _cell_length_c 10.632(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.71(3) _cell_angle_gamma 90.00 _cell_volume 1460.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8680 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.54 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.184 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9754 _exptl_absorpt_correction_T_max 0.9898 _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 14071 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_sigmaI/netI 0.0527 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.48 _reflns_number_total 3342 _reflns_number_gt 1904 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0668P)^2^+0.1653P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3342 _refine_ls_number_parameters 181 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1097 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1572 _refine_ls_wR_factor_gt 0.1337 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _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 N N 0.0539(2) 0.15515(10) 0.12234(16) 0.0455(4) Uani 1 1 d . . . C1 C 0.1682(2) 0.18840(12) 0.0662(2) 0.0452(5) Uani 1 1 d . . . C2 C 0.2397(3) 0.26734(14) 0.0871(2) 0.0568(6) Uani 1 1 d . . . H2A H 0.2107 0.3059 0.1443 0.068 Uiso 1 1 calc R . . C3 C 0.3536(3) 0.28627(15) 0.0206(2) 0.0622(7) Uani 1 1 d . . . H3A H 0.4031 0.3384 0.0337 0.075 Uiso 1 1 calc R . . C4 C 0.3971(3) 0.22971(14) -0.0655(2) 0.0577(6) Uani 1 1 d . . . H4A H 0.4752 0.2444 -0.1090 0.069 Uiso 1 1 calc R . . C5 C 0.3264(2) 0.15212(12) -0.0876(2) 0.0463(5) Uani 1 1 d . . . H5A H 0.3565 0.1145 -0.1456 0.056 Uiso 1 1 calc R . . C6 C 0.2097(2) 0.13059(11) -0.02248(19) 0.0404(5) Uani 1 1 d . . . C7 C 0.1095(2) 0.05738(11) -0.02148(18) 0.0376(4) Uani 1 1 d . . . C8 C 0.0145(2) 0.07482(11) 0.06919(19) 0.0392(5) Uani 1 1 d . . . C9 C 0.0965(2) -0.01774(11) -0.09319(18) 0.0376(4) Uani 1 1 d . . . C10 C 0.1994(2) -0.03092(11) -0.18777(19) 0.0399(5) Uani 1 1 d . . . C11 C 0.3416(3) -0.06878(13) -0.1516(2) 0.0530(6) Uani 1 1 d . . . H11A H 0.3729 -0.0875 -0.0679 0.064 Uiso 1 1 calc R . . C12 C 0.4376(3) -0.07892(16) -0.2392(3) 0.0701(7) Uani 1 1 d . . . H12A H 0.5325 -0.1051 -0.2143 0.084 Uiso 1 1 calc R . . C13 C 0.3942(4) -0.05096(17) -0.3617(3) 0.0755(8) Uani 1 1 d . . . H13A H 0.4595 -0.0579 -0.4199 0.091 Uiso 1 1 calc R . . C14 C 0.2539(3) -0.01242(16) -0.3994(2) 0.0692(7) Uani 1 1 d . . . H14A H 0.2244 0.0069 -0.4830 0.083 Uiso 1 1 calc R . . C15 C 0.1566(3) -0.00238(14) -0.3126(2) 0.0535(6) Uani 1 1 d . . . H15A H 0.0618 0.0237 -0.3382 0.064 Uiso 1 1 calc R . . C16 C -0.0073(3) 0.19916(13) 0.2228(2) 0.0504(5) Uani 1 1 d . . . H16A H 0.0771 0.2261 0.2799 0.061 Uiso 1 1 calc R . . H16B H -0.0519 0.1576 0.2722 0.061 Uiso 1 1 calc R . . C17 C -0.1272(3) 0.26544(14) 0.1750(2) 0.0604(6) Uani 1 1 d . . . H17A H -0.2111 0.2396 0.1158 0.073 Uiso 1 1 calc R . . H17B H -0.0824 0.3092 0.1294 0.073 Uiso 1 1 calc R . . C18 C -0.1888(3) 0.30511(16) 0.2865(3) 0.0717(7) Uani 1 1 d . . . H18A H -0.2481 0.2628 0.3223 0.086 Uiso 1 1 calc R . . H18B H -0.1025 0.3207 0.3527 0.086 Uiso 1 1 calc R . . C19 C -0.2870(4) 0.38136(19) 0.2517(3) 0.0905(10) Uani 1 1 d . . . H19A H -0.3207 0.4026 0.3265 0.136 Uiso 1 1 calc R . . H19B H -0.3746 0.3663 0.1882 0.136 Uiso 1 1 calc R . . H19C H -0.2287 0.4243 0.2181 0.136 Uiso 1 1 calc R . . 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 N 0.0529(11) 0.0408(9) 0.0465(10) -0.0085(7) 0.0187(9) -0.0061(7) C1 0.0459(11) 0.0443(11) 0.0462(12) -0.0032(9) 0.0102(10) -0.0043(8) C2 0.0630(15) 0.0486(12) 0.0597(15) -0.0116(10) 0.0137(12) -0.0135(10) C3 0.0640(16) 0.0524(13) 0.0715(17) -0.0031(11) 0.0157(13) -0.0205(11) C4 0.0517(13) 0.0596(13) 0.0638(16) 0.0045(11) 0.0162(12) -0.0111(10) C5 0.0437(12) 0.0473(11) 0.0487(13) 0.0035(9) 0.0112(10) -0.0014(9) C6 0.0390(11) 0.0417(10) 0.0406(11) 0.0034(8) 0.0079(9) -0.0001(8) C7 0.0380(10) 0.0394(10) 0.0362(11) 0.0011(7) 0.0091(9) 0.0015(7) C8 0.0430(11) 0.0365(10) 0.0387(11) -0.0011(7) 0.0090(9) 0.0040(7) C9 0.0401(10) 0.0387(9) 0.0358(11) 0.0010(7) 0.0114(9) 0.0051(7) C10 0.0442(11) 0.0370(10) 0.0406(11) -0.0030(8) 0.0133(9) 0.0001(8) C11 0.0486(13) 0.0563(12) 0.0565(14) 0.0024(10) 0.0165(11) 0.0094(9) C12 0.0560(15) 0.0741(16) 0.087(2) -0.0033(14) 0.0319(15) 0.0128(12) C13 0.086(2) 0.0726(16) 0.084(2) -0.0096(14) 0.0554(17) -0.0001(14) C14 0.093(2) 0.0720(16) 0.0497(15) 0.0043(11) 0.0316(15) 0.0003(14) C15 0.0594(14) 0.0567(12) 0.0470(14) 0.0028(10) 0.0163(11) 0.0050(10) C16 0.0601(14) 0.0476(11) 0.0465(13) -0.0124(9) 0.0177(11) -0.0072(9) C17 0.0632(15) 0.0524(13) 0.0686(17) -0.0093(11) 0.0199(13) 0.0012(10) C18 0.0703(17) 0.0728(16) 0.0731(18) -0.0203(13) 0.0158(14) 0.0049(13) C19 0.083(2) 0.091(2) 0.098(2) -0.0200(17) 0.0184(18) 0.0213(16) _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 N C1 1.372(3) . ? N C8 1.405(2) . ? N C16 1.460(2) . ? C1 C2 1.396(3) . ? C1 C6 1.409(3) . ? C2 C3 1.369(3) . ? C3 C4 1.384(3) . ? C4 C5 1.376(3) . ? C5 C6 1.390(3) . ? C6 C7 1.458(3) . ? C7 C9 1.403(2) . ? C7 C8 1.420(3) . ? C8 C9 1.391(3) 3 ? C9 C8 1.391(3) 3 ? C9 C10 1.492(3) . ? C10 C11 1.384(3) . ? C10 C15 1.386(3) . ? C11 C12 1.382(3) . ? C12 C13 1.361(4) . ? C13 C14 1.375(4) . ? C14 C15 1.384(3) . ? C16 C17 1.510(3) . ? C17 C18 1.529(3) . ? C18 C19 1.490(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 C1 N C8 108.57(16) . . ? C1 N C16 122.73(16) . . ? C8 N C16 128.68(17) . . ? N C1 C2 128.5(2) . . ? N C1 C6 110.43(17) . . ? C2 C1 C6 121.1(2) . . ? C3 C2 C1 118.0(2) . . ? C2 C3 C4 121.6(2) . . ? C5 C4 C3 120.9(2) . . ? C4 C5 C6 119.3(2) . . ? C5 C6 C1 119.08(18) . . ? C5 C6 C7 135.05(18) . . ? C1 C6 C7 105.86(17) . . ? C9 C7 C8 122.23(16) . . ? C9 C7 C6 130.89(18) . . ? C8 C7 C6 106.86(16) . . ? C9 C8 N 129.90(18) 3 . ? C9 C8 C7 121.84(16) 3 . ? N C8 C7 108.26(16) . . ? C8 C9 C7 115.93(17) 3 . ? C8 C9 C10 125.05(16) 3 . ? C7 C9 C10 119.02(16) . . ? C11 C10 C15 118.6(2) . . ? C11 C10 C9 120.82(19) . . ? C15 C10 C9 120.49(18) . . ? C12 C11 C10 120.4(2) . . ? C13 C12 C11 120.5(2) . . ? C12 C13 C14 120.1(2) . . ? C13 C14 C15 119.8(3) . . ? C14 C15 C10 120.5(2) . . ? N C16 C17 114.66(18) . . ? C16 C17 C18 110.7(2) . . ? C19 C18 C17 114.5(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.226 _refine_diff_density_min -0.161 _refine_diff_density_rms 0.038 _database_code_depnum_ccdc_archive 'CCDC 941266' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # 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. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_DNDT-ICZ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H40 N2' _chemical_formula_weight 620.80 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' _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 8.7236(17) _cell_length_b 12.994(3) _cell_length_c 16.506(3) _cell_angle_alpha 74.10(3) _cell_angle_beta 79.08(3) _cell_angle_gamma 74.90(3) _cell_volume 1723.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 27.545 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas no _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 660 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9687 _exptl_absorpt_correction_T_max 0.9929 _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 16732 _diffrn_reflns_av_R_equivalents 0.0890 _diffrn_reflns_av_sigmaI/netI 0.1251 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.23 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7668 _reflns_number_gt 2848 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1940P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7668 _refine_ls_number_parameters 429 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2379 _refine_ls_R_factor_gt 0.1144 _refine_ls_wR_factor_ref 0.3772 _refine_ls_wR_factor_gt 0.2992 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.002 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 N1 N 0.5769(5) 0.5831(4) 0.3281(2) 0.0744(12) Uani 1 1 d . . . C1 C 0.6554(6) 0.4907(5) 0.2995(3) 0.0716(14) Uani 1 1 d . . . C2 C 0.7199(7) 0.4814(6) 0.2171(3) 0.0856(17) Uani 1 1 d . . . H2A H 0.7157 0.5431 0.1721 0.103 Uiso 1 1 calc R . . C3 C 0.7893(8) 0.3791(6) 0.2045(4) 0.0958(19) Uani 1 1 d . . . H3A H 0.8328 0.3716 0.1499 0.115 Uiso 1 1 calc R . . C4 C 0.7970(8) 0.2859(6) 0.2707(4) 0.0950(18) Uani 1 1 d . . . H4A H 0.8466 0.2177 0.2598 0.114 Uiso 1 1 calc R . . C5 C 0.7317(7) 0.2931(5) 0.3531(3) 0.0829(16) Uani 1 1 d . . . H5A H 0.7353 0.2302 0.3971 0.099 Uiso 1 1 calc R . . C6 C 0.6602(6) 0.3967(5) 0.3687(3) 0.0698(14) Uani 1 1 d . . . C7 C 0.5800(6) 0.4371(5) 0.4433(3) 0.0666(13) Uani 1 1 d . . . C8 C 0.5315(6) 0.5538(5) 0.4159(3) 0.0664(13) Uani 1 1 d . . . C9 C 0.5487(6) 0.3816(4) 0.5281(3) 0.0685(13) Uani 1 1 d . . . C10 C 0.5957(7) 0.2589(5) 0.5504(3) 0.0787(16) Uani 1 1 d . . . C11 C 0.4937(8) 0.1980(6) 0.5445(4) 0.0948(19) Uani 1 1 d . . . H11A H 0.3924 0.2335 0.5292 0.114 Uiso 1 1 calc R . . C12 C 0.5381(15) 0.0838(9) 0.5607(5) 0.135(3) Uani 1 1 d . . . H12A H 0.4634 0.0447 0.5596 0.162 Uiso 1 1 calc R . . C13 C 0.6869(18) 0.0287(8) 0.5782(6) 0.145(4) Uani 1 1 d . . . H13A H 0.7167 -0.0470 0.5852 0.173 Uiso 1 1 calc R . . C14 C 0.7951(11) 0.0866(7) 0.5855(4) 0.107(2) Uani 1 1 d . . . C15 C 0.9435(15) 0.0361(10) 0.6072(6) 0.153(4) Uani 1 1 d . . . H15A H 0.9729 -0.0400 0.6171 0.183 Uiso 1 1 calc R . . C16 C 1.0496(13) 0.0888(14) 0.6153(6) 0.177(7) Uani 1 1 d . . . H16A H 1.1512 0.0499 0.6282 0.212 Uiso 1 1 calc R . . C17 C 1.0060(10) 0.2077(11) 0.6039(5) 0.144(4) Uani 1 1 d . . . H17A H 1.0770 0.2452 0.6121 0.173 Uiso 1 1 calc R . . C18 C 0.8593(7) 0.2623(7) 0.5812(3) 0.100(2) Uani 1 1 d . . . H18A H 0.8313 0.3383 0.5716 0.120 Uiso 1 1 calc R . . C19 C 0.7490(7) 0.2055(6) 0.5718(3) 0.0844(17) Uani 1 1 d . . . C20 C 0.5546(7) 0.6922(5) 0.2714(3) 0.0826(16) Uani 1 1 d . . . H20A H 0.4629 0.7395 0.2961 0.099 Uiso 1 1 calc R . . H20B H 0.5291 0.6874 0.2180 0.099 Uiso 1 1 calc R . . C21 C 0.6940(7) 0.7453(6) 0.2529(4) 0.0973(19) Uani 1 1 d . . . H21A H 0.7877 0.6981 0.2295 0.117 Uiso 1 1 calc R . . H21B H 0.7170 0.7550 0.3052 0.117 Uiso 1 1 calc R . . C22 C 0.6584(11) 0.8586(7) 0.1888(8) 0.176(5) Uani 1 1 d . . . H22A H 0.6268 0.8461 0.1396 0.211 Uiso 1 1 calc R . . H22B H 0.5651 0.9033 0.2147 0.211 Uiso 1 1 calc R . . C23 C 0.7684(12) 0.9202(9) 0.1595(8) 0.204(6) Uani 1 1 d . . . H23A H 0.7239 0.9869 0.1211 0.307 Uiso 1 1 calc R . . H23B H 0.8606 0.8803 0.1302 0.307 Uiso 1 1 calc R . . H23C H 0.7993 0.9372 0.2063 0.307 Uiso 1 1 calc R . . N2 N 0.2830(4) 0.5467(3) 0.1381(2) 0.0603(10) Uani 1 1 d . . . C31 C 0.2789(5) 0.6559(4) 0.1301(3) 0.0578(11) Uani 1 1 d . . . C32 C 0.1890(6) 0.7248(4) 0.1809(3) 0.0703(13) Uani 1 1 d . . . H32A H 0.1211 0.6995 0.2287 0.084 Uiso 1 1 calc R . . C33 C 0.2037(7) 0.8319(5) 0.1582(4) 0.0787(15) Uani 1 1 d . . . H33A H 0.1442 0.8794 0.1916 0.094 Uiso 1 1 calc R . . C34 C 0.3034(6) 0.8718(4) 0.0877(4) 0.0759(15) Uani 1 1 d . . . H34A H 0.3097 0.9450 0.0743 0.091 Uiso 1 1 calc R . . C35 C 0.3945(6) 0.8033(4) 0.0367(3) 0.0666(13) Uani 1 1 d . . . H35A H 0.4616 0.8300 -0.0110 0.080 Uiso 1 1 calc R . . C36 C 0.3838(5) 0.6932(4) 0.0582(3) 0.0565(11) Uani 1 1 d . . . C37 C 0.4560(5) 0.6011(3) 0.0200(3) 0.0521(10) Uani 1 1 d . . . C38 C 0.3910(5) 0.5106(4) 0.0718(2) 0.0514(10) Uani 1 1 d . . . C39 C 0.5667(5) 0.5919(3) -0.0531(3) 0.0525(10) Uani 1 1 d . . . C40 C 0.6264(5) 0.6912(4) -0.1036(3) 0.0563(11) Uani 1 1 d . . . C41 C 0.5463(6) 0.7612(4) -0.1686(3) 0.0710(14) Uani 1 1 d . . . H41A H 0.4602 0.7442 -0.1838 0.085 Uiso 1 1 calc R . . C42 C 0.5955(8) 0.8593(4) -0.2123(3) 0.0854(17) Uani 1 1 d . . . H42A H 0.5411 0.9065 -0.2563 0.102 Uiso 1 1 calc R . . C43 C 0.7193(7) 0.8858(4) -0.1914(4) 0.0796(15) Uani 1 1 d . . . H43A H 0.7486 0.9513 -0.2209 0.096 Uiso 1 1 calc R . . C44 C 0.8051(6) 0.8163(4) -0.1258(3) 0.0638(13) Uani 1 1 d . . . C45 C 0.9329(7) 0.8423(5) -0.1007(4) 0.0778(15) Uani 1 1 d . . . H45A H 0.9639 0.9074 -0.1294 0.093 Uiso 1 1 calc R . . C46 C 1.0120(7) 0.7753(5) -0.0360(4) 0.0872(17) Uani 1 1 d . . . H46A H 1.0959 0.7946 -0.0206 0.105 Uiso 1 1 calc R . . C47 C 0.9670(6) 0.6768(5) 0.0074(4) 0.0807(15) Uani 1 1 d . . . H47A H 1.0213 0.6304 0.0518 0.097 Uiso 1 1 calc R . . C48 C 0.8437(6) 0.6487(4) -0.0151(3) 0.0620(12) Uani 1 1 d . . . H48A H 0.8154 0.5829 0.0143 0.074 Uiso 1 1 calc R . . C49 C 0.7585(5) 0.7166(3) -0.0815(3) 0.0552(11) Uani 1 1 d . . . C50 C 0.1900(6) 0.4843(4) 0.2096(3) 0.0661(13) Uani 1 1 d . . . H50A H 0.1768 0.4204 0.1943 0.079 Uiso 1 1 calc R . . H50B H 0.0844 0.5297 0.2205 0.079 Uiso 1 1 calc R . . C51 C 0.2682(8) 0.4482(6) 0.2880(3) 0.0942(19) Uani 1 1 d . . . H51A H 0.3071 0.5081 0.2954 0.113 Uiso 1 1 calc R . . H51B H 0.3591 0.3877 0.2830 0.113 Uiso 1 1 calc R . . C52 C 0.1396(17) 0.4090(10) 0.3716(6) 0.209(7) Uani 1 1 d . . . H52A H 0.1673 0.4160 0.4238 0.251 Uiso 1 1 calc R . . H52B H 0.0303 0.4485 0.3645 0.251 Uiso 1 1 calc R . . C53 C 0.164(2) 0.3076(14) 0.3683(12) 0.273(8) Uiso 1 1 d . . . H53A H 0.0972 0.2705 0.4142 0.410 Uiso 1 1 calc R . . H53B H 0.2741 0.2726 0.3730 0.410 Uiso 1 1 calc R . . H53C H 0.1375 0.3045 0.3152 0.410 Uiso 1 1 calc R . . 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 N1 0.090(3) 0.081(3) 0.049(2) -0.014(2) 0.000(2) -0.020(2) C1 0.071(3) 0.092(4) 0.057(3) -0.028(3) 0.000(2) -0.022(3) C2 0.098(4) 0.108(5) 0.051(3) -0.024(3) 0.000(3) -0.025(4) C3 0.108(5) 0.124(6) 0.061(3) -0.043(4) 0.013(3) -0.029(4) C4 0.109(5) 0.102(5) 0.072(3) -0.042(3) 0.004(3) -0.009(4) C5 0.095(4) 0.087(4) 0.064(3) -0.025(3) -0.006(3) -0.010(3) C6 0.072(3) 0.089(4) 0.051(2) -0.024(3) -0.003(2) -0.018(3) C7 0.063(3) 0.087(4) 0.052(2) -0.024(2) -0.004(2) -0.014(3) C8 0.071(3) 0.087(4) 0.043(2) -0.020(2) -0.004(2) -0.019(3) C9 0.069(3) 0.075(4) 0.056(3) -0.014(2) -0.006(2) -0.011(3) C10 0.083(4) 0.102(5) 0.049(2) -0.014(3) -0.004(2) -0.025(3) C11 0.108(5) 0.098(5) 0.088(4) -0.029(3) -0.007(3) -0.037(4) C12 0.183(10) 0.122(8) 0.116(6) -0.056(5) 0.024(6) -0.060(7) C13 0.198(11) 0.096(7) 0.109(6) -0.022(5) 0.023(7) -0.011(8) C14 0.117(6) 0.097(6) 0.068(3) -0.005(4) -0.002(4) 0.022(5) C15 0.134(8) 0.166(10) 0.091(5) 0.000(6) 0.019(6) 0.027(8) C16 0.098(7) 0.263(17) 0.089(5) -0.014(8) 0.007(5) 0.055(9) C17 0.085(5) 0.239(12) 0.086(5) -0.037(6) -0.005(4) -0.003(7) C18 0.068(4) 0.154(6) 0.067(3) -0.025(4) -0.001(3) -0.014(4) C19 0.082(4) 0.110(5) 0.050(3) -0.015(3) 0.000(3) -0.011(4) C20 0.085(4) 0.103(5) 0.053(3) -0.016(3) -0.004(3) -0.013(3) C21 0.080(4) 0.107(5) 0.103(4) -0.031(4) 0.006(3) -0.023(4) C22 0.138(7) 0.080(6) 0.271(13) -0.008(7) 0.017(8) -0.025(5) C23 0.146(8) 0.174(10) 0.216(12) 0.059(9) 0.000(8) -0.028(8) N2 0.064(2) 0.058(2) 0.059(2) -0.0210(18) 0.0072(18) -0.0172(19) C31 0.055(2) 0.059(3) 0.063(3) -0.025(2) -0.002(2) -0.012(2) C32 0.070(3) 0.069(3) 0.079(3) -0.037(3) 0.004(2) -0.015(3) C33 0.081(3) 0.067(4) 0.093(4) -0.046(3) 0.004(3) -0.008(3) C34 0.086(4) 0.053(3) 0.094(4) -0.032(3) 0.001(3) -0.018(3) C35 0.069(3) 0.058(3) 0.076(3) -0.022(2) -0.004(2) -0.016(2) C36 0.056(2) 0.055(3) 0.060(2) -0.019(2) -0.005(2) -0.012(2) C37 0.054(2) 0.042(2) 0.060(2) -0.0165(19) -0.001(2) -0.0104(19) C38 0.054(2) 0.051(3) 0.049(2) -0.0150(19) 0.0013(18) -0.014(2) C39 0.055(2) 0.047(3) 0.057(2) -0.0142(19) -0.001(2) -0.014(2) C40 0.062(3) 0.055(3) 0.054(2) -0.017(2) -0.004(2) -0.014(2) C41 0.082(3) 0.068(3) 0.063(3) -0.008(2) -0.017(3) -0.020(3) C42 0.115(5) 0.058(3) 0.072(3) 0.001(3) -0.019(3) -0.014(3) C43 0.096(4) 0.059(3) 0.083(3) -0.012(3) -0.002(3) -0.029(3) C44 0.074(3) 0.052(3) 0.063(3) -0.020(2) 0.014(2) -0.019(2) C45 0.075(3) 0.071(4) 0.097(4) -0.036(3) 0.010(3) -0.030(3) C46 0.073(3) 0.098(5) 0.106(4) -0.041(4) -0.015(3) -0.027(3) C47 0.075(3) 0.090(4) 0.086(4) -0.026(3) -0.023(3) -0.019(3) C48 0.070(3) 0.061(3) 0.056(2) -0.016(2) -0.003(2) -0.016(2) C49 0.064(3) 0.045(3) 0.055(2) -0.0176(19) 0.000(2) -0.011(2) C50 0.068(3) 0.065(3) 0.065(3) -0.018(2) 0.009(2) -0.023(2) C51 0.107(5) 0.101(5) 0.072(3) -0.008(3) -0.012(3) -0.030(4) C52 0.363(17) 0.178(10) 0.126(7) 0.068(7) -0.094(9) -0.193(12) _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 N1 C1 1.377(7) . ? N1 C8 1.400(5) . ? N1 C20 1.457(6) . ? C1 C2 1.395(7) . ? C1 C6 1.423(7) . ? C2 C3 1.363(8) . ? C2 H2A 0.9300 . ? C3 C4 1.388(8) . ? C3 H3A 0.9300 . ? C4 C5 1.390(7) . ? C4 H4A 0.9300 . ? C5 C6 1.399(7) . ? C5 H5A 0.9300 . ? C6 C7 1.456(7) . ? C7 C9 1.399(6) . ? C7 C8 1.430(7) . ? C8 C9 1.387(7) 2_666 ? C9 C8 1.387(7) 2_666 ? C9 C10 1.497(8) . ? C10 C11 1.368(8) . ? C10 C19 1.398(8) . ? C11 C12 1.394(11) . ? C11 H11A 0.9300 . ? C12 C13 1.351(13) . ? C12 H12A 0.9300 . ? C13 C14 1.391(13) . ? C13 H13A 0.9300 . ? C14 C15 1.356(13) . ? C14 C19 1.455(10) . ? C15 C16 1.331(16) . ? C15 H15A 0.9300 . ? C16 C17 1.459(16) . ? C16 H16A 0.9300 . ? C17 C18 1.358(10) . ? C17 H17A 0.9300 . ? C18 C19 1.408(9) . ? C18 H18A 0.9300 . ? C20 C21 1.493(8) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.555(10) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.345(11) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? N2 C31 1.380(6) . ? N2 C38 1.401(5) . ? N2 C50 1.471(5) . ? C31 C32 1.385(7) . ? C31 C36 1.409(6) . ? C32 C33 1.372(7) . ? C32 H32A 0.9300 . ? C33 C34 1.378(7) . ? C33 H33A 0.9300 . ? C34 C35 1.385(7) . ? C34 H34A 0.9300 . ? C35 C36 1.400(6) . ? C35 H35A 0.9300 . ? C36 C37 1.448(6) . ? C37 C39 1.407(6) . ? C37 C38 1.431(5) . ? C38 C39 1.391(6) 2_665 ? C39 C38 1.391(6) 2_665 ? C39 C40 1.492(6) . ? C40 C41 1.373(6) . ? C40 C49 1.412(6) . ? C41 C42 1.412(7) . ? C41 H41A 0.9300 . ? C42 C43 1.343(8) . ? C42 H42A 0.9300 . ? C43 C44 1.402(7) . ? C43 H43A 0.9300 . ? C44 C45 1.406(7) . ? C44 C49 1.421(6) . ? C45 C46 1.353(8) . ? C45 H45A 0.9300 . ? C46 C47 1.399(7) . ? C46 H46A 0.9300 . ? C47 C48 1.364(7) . ? C47 H47A 0.9300 . ? C48 C49 1.404(6) . ? C48 H48A 0.9300 . ? C50 C51 1.481(7) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.658(12) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 C53 1.294(18) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 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 109.6(4) . . ? C1 N1 C20 121.9(4) . . ? C8 N1 C20 128.5(5) . . ? N1 C1 C2 129.1(5) . . ? N1 C1 C6 109.4(4) . . ? C2 C1 C6 121.4(6) . . ? C3 C2 C1 118.0(5) . . ? C3 C2 H2A 121.0 . . ? C1 C2 H2A 121.0 . . ? C2 C3 C4 122.0(5) . . ? C2 C3 H3A 119.0 . . ? C4 C3 H3A 119.0 . . ? C3 C4 C5 121.0(6) . . ? C3 C4 H4A 119.5 . . ? C5 C4 H4A 119.5 . . ? C4 C5 C6 118.7(5) . . ? C4 C5 H5A 120.6 . . ? C6 C5 H5A 120.6 . . ? C5 C6 C1 118.9(4) . . ? C5 C6 C7 135.0(5) . . ? C1 C6 C7 106.1(5) . . ? C9 C7 C8 121.9(5) . . ? C9 C7 C6 131.1(5) . . ? C8 C7 C6 107.0(4) . . ? C9 C8 N1 130.3(5) 2_666 . ? C9 C8 C7 121.9(4) 2_666 . ? N1 C8 C7 107.8(4) . . ? C8 C9 C7 116.2(5) 2_666 . ? C8 C9 C10 125.3(4) 2_666 . ? C7 C9 C10 118.4(5) . . ? C11 C10 C19 119.2(6) . . ? C11 C10 C9 120.5(6) . . ? C19 C10 C9 120.2(5) . . ? C10 C11 C12 121.5(8) . . ? C10 C11 H11A 119.3 . . ? C12 C11 H11A 119.2 . . ? C13 C12 C11 121.6(10) . . ? C13 C12 H12A 119.2 . . ? C11 C12 H12A 119.2 . . ? C12 C13 C14 119.1(10) . . ? C12 C13 H13A 120.4 . . ? C14 C13 H13A 120.4 . . ? C15 C14 C13 122.3(11) . . ? C15 C14 C19 117.7(10) . . ? C13 C14 C19 120.0(8) . . ? C16 C15 C14 124.0(12) . . ? C16 C15 H15A 118.0 . . ? C14 C15 H15A 118.0 . . ? C15 C16 C17 119.8(11) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C18 C17 C16 118.5(10) . . ? C18 C17 H17A 120.8 . . ? C16 C17 H17A 120.8 . . ? C17 C18 C19 121.1(9) . . ? C17 C18 H18A 119.5 . . ? C19 C18 H18A 119.5 . . ? C10 C19 C18 122.5(7) . . ? C10 C19 C14 118.5(7) . . ? C18 C19 C14 119.0(7) . . ? N1 C20 C21 115.6(5) . . ? N1 C20 H20A 108.4 . . ? C21 C20 H20A 108.4 . . ? N1 C20 H20B 108.4 . . ? C21 C20 H20B 108.4 . . ? H20A C20 H20B 107.4 . . ? C20 C21 C22 110.7(6) . . ? C20 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C22 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? C23 C22 C21 121.9(9) . . ? C23 C22 H22A 106.9 . . ? C21 C22 H22A 106.9 . . ? C23 C22 H22B 106.9 . . ? C21 C22 H22B 106.9 . . ? H22A C22 H22B 106.7 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C31 N2 C38 108.9(3) . . ? C31 N2 C50 121.7(4) . . ? C38 N2 C50 129.3(4) . . ? N2 C31 C32 128.8(4) . . ? N2 C31 C36 109.6(4) . . ? C32 C31 C36 121.6(4) . . ? C33 C32 C31 117.6(5) . . ? C33 C32 H32A 121.2 . . ? C31 C32 H32A 121.2 . . ? C32 C33 C34 122.5(5) . . ? C32 C33 H33A 118.8 . . ? C34 C33 H33A 118.8 . . ? C33 C34 C35 120.4(5) . . ? C33 C34 H34A 119.8 . . ? C35 C34 H34A 119.8 . . ? C34 C35 C36 118.9(5) . . ? C34 C35 H35A 120.5 . . ? C36 C35 H35A 120.5 . . ? C35 C36 C31 119.0(4) . . ? C35 C36 C37 134.0(4) . . ? C31 C36 C37 106.9(4) . . ? C39 C37 C38 122.1(4) . . ? C39 C37 C36 131.4(4) . . ? C38 C37 C36 106.5(3) . . ? C39 C38 N2 129.7(3) 2_665 . ? C39 C38 C37 122.1(4) 2_665 . ? N2 C38 C37 108.2(4) . . ? C38 C39 C37 115.8(3) 2_665 . ? C38 C39 C40 126.0(4) 2_665 . ? C37 C39 C40 118.2(4) . . ? C41 C40 C49 120.1(4) . . ? C41 C40 C39 119.6(4) . . ? C49 C40 C39 120.3(4) . . ? C40 C41 C42 119.6(5) . . ? C40 C41 H41A 120.2 . . ? C42 C41 H41A 120.2 . . ? C43 C42 C41 121.3(5) . . ? C43 C42 H42A 119.4 . . ? C41 C42 H42A 119.4 . . ? C42 C43 C44 121.0(5) . . ? C42 C43 H43A 119.5 . . ? C44 C43 H43A 119.5 . . ? C43 C44 C45 122.8(5) . . ? C43 C44 C49 118.6(5) . . ? C45 C44 C49 118.6(5) . . ? C46 C45 C44 121.9(5) . . ? C46 C45 H45A 119.0 . . ? C44 C45 H45A 119.0 . . ? C45 C46 C47 119.7(5) . . ? C45 C46 H46A 120.2 . . ? C47 C46 H46A 120.2 . . ? C48 C47 C46 120.2(5) . . ? C48 C47 H47A 119.9 . . ? C46 C47 H47A 119.9 . . ? C47 C48 C49 121.6(4) . . ? C47 C48 H48A 119.2 . . ? C49 C48 H48A 119.2 . . ? C48 C49 C40 122.5(4) . . ? C48 C49 C44 118.0(4) . . ? C40 C49 C44 119.4(4) . . ? N2 C50 C51 112.2(4) . . ? N2 C50 H50A 109.2 . . ? C51 C50 H50A 109.2 . . ? N2 C50 H50B 109.2 . . ? C51 C50 H50B 109.2 . . ? H50A C50 H50B 107.9 . . ? C50 C51 C52 110.3(5) . . ? C50 C51 H51A 109.6 . . ? C52 C51 H51A 109.6 . . ? C50 C51 H51B 109.6 . . ? C52 C51 H51B 109.6 . . ? H51A C51 H51B 108.1 . . ? C53 C52 C51 97.8(13) . . ? C53 C52 H52A 112.2 . . ? C51 C52 H52A 112.2 . . ? C53 C52 H52B 112.2 . . ? C51 C52 H52B 112.2 . . ? H52A C52 H52B 109.8 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 0.465 _refine_diff_density_min -0.366 _refine_diff_density_rms 0.075 _database_code_depnum_ccdc_archive 'CCDC 941267'