# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_nnb-zn1 #TrackingRef 'CIF 5-nnb-zn1.cif' _chemical_formula_moiety 'C31 H35 N3 O2' _chemical_formula_sum 'C31 H35 N3 O2' _chemical_formula_weight 481.64 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 9.913(4) _cell_length_b 16.712(11) _cell_length_c 15.741(9) _cell_angle_alpha 90 _cell_angle_beta 94.58(4) _cell_angle_gamma 90 _cell_volume 2600(2) _cell_formula_units_Z 4 _exptl_absorpt_coefficient_mu 0.077 _exptl_crystal_density_diffrn 1.2305 _exptl_crystal_F_000 1032.4256 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 11418 _diffrn_reflns_theta_full 29.436889 _diffrn_reflns_theta_max 29.44 _diffrn_reflns_theta_min 3.19 _diffrn_measured_fraction_theta_full 0.828357 _diffrn_measured_fraction_theta_max 0.828357 _diffrn_radiation_wavelength 0.71073 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 12 _reflns_limit_h_min -13 _reflns_limit_k_max 21 _reflns_limit_k_min 0 _reflns_limit_l_max 19 _reflns_limit_l_min 0 _reflns_number_gt 3000 _reflns_number_total 5965 _reflns_threshold_expression I>=2u(I) _refine_diff_density_max 0.734976 _refine_diff_density_min -0.615854 _refine_diff_density_rms 0.074099 _refine_ls_d_res_high 0.723073 _refine_ls_d_res_low 6.380589 _refine_ls_goodness_of_fit_ref 1.036501 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 58 _refine_ls_number_parameters 333 _refine_ls_number_reflns 5965 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.149676 _refine_ls_R_factor_gt 0.078151 _refine_ls_restrained_S_all 1.036501 _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.9043P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.228468 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_refinement_flags_posn C2 C 0.4691(2) 0.94973(15) 0.34541(18) 0.0506(6) Uani 1.000000 . C3 C 0.0002(2) 1.11205(16) 0.57553(17) 0.0508(7) Uani 1.000000 . C4 C 0.3537(3) 0.99594(17) 0.34337(19) 0.0599(7) Uani 1.000000 . H4 H 0.3027(3) 0.99523(17) 0.39046(19) 0.0719(9) Uiso 1.000000 R C6 C 0.0222(3) 1.04634(17) 0.63317(18) 0.0563(7) Uani 1.000000 . H6 H -0.0391(3) 1.04197(17) 0.67464(18) 0.0675(9) Uiso 1.000000 R C8 C 0.5057(3) 0.83618(17) 0.5553(2) 0.0587(7) Uani 1.000000 . C9 C 0.5147(3) 0.90023(16) 0.41669(19) 0.0559(7) Uani 1.000000 . H9 H 0.5947(3) 0.87209(16) 0.41184(19) 0.0671(9) Uiso 1.000000 R C10 C 0.5387(3) 0.95392(18) 0.2737(2) 0.0622(8) Uani 1.000000 . H10 H 0.6169(3) 0.92345(18) 0.2715(2) 0.0747(9) Uiso 1.000000 R C11 C 0.4204(3) 0.82524(16) 0.62715(18) 0.0527(7) Uani 1.000000 . C12 C 0.0836(3) 1.12864(18) 0.51159(19) 0.0595(7) Uani 1.000000 . H12 H 0.1573(3) 1.09544(18) 0.50506(19) 0.0714(9) Uiso 1.000000 R C13 C 0.1181(3) 0.99071(17) 0.63575(18) 0.0576(7) Uani 1.000000 . H13 H 0.1813(3) 0.99281(17) 0.59525(18) 0.0692(9) Uiso 1.000000 R C15 C 0.2403(3) 0.86753(16) 0.69404(18) 0.0544(7) Uani 1.000000 . C16 C -0.0468(3) 1.24394(18) 0.4631(2) 0.0625(8) Uani 1.000000 . C17 C 0.4561(3) 0.89026(16) 0.48795(19) 0.0563(7) Uani 1.000000 . H17 H 0.3782(3) 0.91961(16) 0.49559(19) 0.0676(9) Uiso 1.000000 R C18 C 0.4444(3) 0.76369(19) 0.6849(2) 0.0713(9) Uani 1.000000 . H18 H 0.5172(3) 0.72928(19) 0.6806(2) 0.0856(10) Uiso 1.000000 R C20 C -0.1068(3) 1.16401(18) 0.58053(18) 0.0581(7) Uani 1.000000 . H20 H -0.1663(3) 1.15520(18) 0.62230(18) 0.0697(9) Uiso 1.000000 R C21 C 0.3829(3) 1.0470(2) 0.2042(2) 0.0688(8) Uani 1.000000 . C22 C 0.2573(3) 0.80692(19) 0.7530(2) 0.0706(9) Uani 1.000000 . H22 H 0.1986(3) 0.80212(19) 0.7960(2) 0.0847(10) Uiso 1.000000 R C23 C -0.1296(3) 1.22798(18) 0.5270(2) 0.0638(8) Uani 1.000000 . H23 H -0.2028(3) 1.26144(18) 0.5341(2) 0.0765(9) Uiso 1.000000 R C24 C 0.1295(3) 0.92696(19) 0.6982(2) 0.0640(8) Uani 1.000000 . C25 C 0.4987(3) 1.0005(2) 0.2056(2) 0.0701(9) Uani 1.000000 . H25 H 0.5503(3) 1.0012(2) 0.1588(2) 0.0841(10) Uiso 1.000000 R C26 C 0.3112(3) 1.0422(2) 0.2760(2) 0.0692(9) Uani 1.000000 . H26 H 0.2319(3) 1.0717(2) 0.2780(2) 0.0830(10) Uiso 1.000000 R C27 C 0.0617(3) 1.19180(19) 0.4579(2) 0.0672(8) Uani 1.000000 . H27 H 0.1214(3) 1.20049(19) 0.4161(2) 0.0806(10) Uiso 1.000000 R C28 C 0.3607(3) 0.7540(2) 0.7479(2) 0.0807(10) Uani 1.000000 . H28 H 0.3735(3) 0.7123(2) 0.7868(2) 0.0968(12) Uiso 1.000000 R C29 C 0.2080(5) 1.1374(3) 0.1322(3) 0.1080(14) Uani 1.000000 . H29a H 0.1390(15) 1.1058(3) 0.1569(17) 0.1297(16) Uiso 1.000000 R H29b H 0.174(2) 1.1445(10) 0.0732(5) 0.1297(16) Uiso 1.000000 R C30 C 0.0063(4) 1.3168(3) 0.3345(3) 0.1008(13) Uani 1.000000 . H30a H -0.0504(5) 1.3411(15) 0.2885(10) 0.1210(16) Uiso 1.000000 R H30b H 0.0287(17) 1.2650(5) 0.3119(16) 0.1210(16) Uiso 1.000000 R C31 C 0.1312(5) 1.3646(3) 0.3514(3) 0.1393(19) Uani 1.000000 . H31a H 0.182(2) 1.364(2) 0.3018(10) 0.209(3) Uiso 1.000000 G H31b H 0.1078(5) 1.4187(7) 0.364(2) 0.209(3) Uiso 1.000000 G H31c H 0.185(2) 1.3420(14) 0.3988(17) 0.209(3) Uiso 1.000000 G C32 C -0.1767(5) 1.3648(3) 0.4198(3) 0.1083(14) Uani 1.000000 . H32a H -0.2550(16) 1.3353(7) 0.4359(16) 0.1300(17) Uiso 1.000000 R H32b H -0.190(3) 1.3950(6) 0.3671(3) 0.1300(17) Uiso 1.000000 R C33 C 0.4067(5) 1.0881(4) 0.0487(5) 0.167(3) Uani 1.000000 . H33a H 0.3456(11) 1.101(2) -0.0005(11) 0.200(3) Uiso 1.000000 R H33b H 0.439(3) 1.0350(5) 0.036(2) 0.200(3) Uiso 1.000000 R C35 C 0.2241(6) 1.2137(3) 0.1746(4) 0.1453(19) Uani 1.000000 . H35a H 0.292(3) 1.2443(10) 0.1491(17) 0.218(3) Uiso 1.000000 G H35b H 0.1398(12) 1.2423(10) 0.169(2) 0.218(3) Uiso 1.000000 G H35c H 0.251(4) 1.2054(3) 0.2339(6) 0.218(3) Uiso 1.000000 G C36 C 0.5004(9) 1.1391(4) 0.0652(4) 0.188(3) Uani 1.000000 . H36a H 0.542(4) 1.152(3) 0.0139(9) 0.282(4) Uiso 1.000000 G H36b H 0.4629(13) 1.1867(14) 0.088(3) 0.282(4) Uiso 1.000000 G H36c H 0.567(3) 1.1170(14) 0.106(3) 0.282(4) Uiso 1.000000 G C45 C -0.1411(5) 1.4236(3) 0.4891(5) 0.173(3) Uani 1.000000 . H45a H -0.067(3) 1.456(2) 0.4737(14) 0.259(4) Uiso 1.000000 G H45b H -0.2181(17) 1.457(2) 0.497(2) 0.259(4) Uiso 1.000000 G H45c H -0.115(5) 1.3956(3) 0.5410(9) 0.259(4) Uiso 1.000000 G N1 N 0.3197(2) 0.87663(13) 0.63144(14) 0.0506(6) Uani 1.000000 . N7 N -0.0709(3) 1.30629(18) 0.4080(2) 0.0858(9) Uani 1.000000 . N19 N 0.3395(3) 1.0937(2) 0.1376(2) 0.1112(13) Uani 1.000000 . O5 O 0.6091(2) 0.79798(14) 0.55438(16) 0.0886(8) Uani 1.000000 . O14 O 0.0531(2) 0.92015(17) 0.75391(17) 0.1039(9) Uani 1.000000 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C2 0.0482(14) 0.0457(15) 0.0592(17) -0.0029(11) 0.0122(12) -0.0077(14) C3 0.0484(14) 0.0531(16) 0.0517(16) -0.0041(12) 0.0082(11) -0.0082(14) C4 0.0588(16) 0.0658(18) 0.0578(18) 0.0034(14) 0.0210(13) 0.0022(16) C6 0.0528(15) 0.0631(18) 0.0543(16) -0.0031(13) 0.0127(12) -0.0080(15) C8 0.0529(16) 0.0502(16) 0.073(2) 0.0033(13) 0.0048(14) -0.0012(15) C9 0.0495(15) 0.0496(16) 0.0697(19) 0.0002(12) 0.0112(13) -0.0075(15) C10 0.0524(15) 0.0688(19) 0.0679(19) 0.0023(13) 0.0194(14) -0.0115(17) C11 0.0525(15) 0.0455(15) 0.0586(17) -0.0008(12) -0.0052(12) 0.0048(14) C12 0.0557(16) 0.0617(18) 0.0627(18) 0.0047(13) 0.0157(13) 0.0009(16) C13 0.0566(15) 0.0621(18) 0.0557(17) 0.0011(13) 0.0140(13) 0.0043(15) C15 0.0534(15) 0.0533(17) 0.0557(17) -0.0069(12) -0.0012(12) 0.0052(14) C16 0.0683(18) 0.0570(18) 0.0612(19) -0.0048(14) -0.0014(14) -0.0002(16) C17 0.0523(15) 0.0510(16) 0.0664(18) 0.0059(12) 0.0104(13) 0.0009(15) C18 0.0685(19) 0.064(2) 0.080(2) 0.0085(15) -0.0031(16) 0.0152(18) C20 0.0542(15) 0.0637(18) 0.0574(17) 0.0016(13) 0.0104(13) -0.0086(15) C21 0.0697(19) 0.083(2) 0.0563(18) 0.0056(16) 0.0193(15) 0.0035(18) C22 0.075(2) 0.073(2) 0.064(2) -0.0081(17) 0.0063(15) 0.0172(18) C23 0.0583(17) 0.0632(19) 0.070(2) 0.0096(14) 0.0039(14) -0.0064(17) C24 0.0596(17) 0.073(2) 0.0607(19) -0.0057(15) 0.0130(14) 0.0054(17) C25 0.0658(18) 0.090(2) 0.0580(19) 0.0007(16) 0.0270(14) -0.0026(18) C26 0.0654(18) 0.080(2) 0.0651(19) 0.0155(15) 0.0224(15) 0.0094(18) C27 0.0659(18) 0.071(2) 0.067(2) -0.0016(15) 0.0204(15) 0.0028(18) C28 0.090(2) 0.071(2) 0.080(2) 0.0045(19) 0.0015(19) 0.0319(19) C29 0.113(3) 0.140(4) 0.073(3) 0.005(3) 0.019(2) 0.023(3) C30 0.108(3) 0.114(3) 0.077(3) -0.020(3) -0.008(2) 0.030(3) C31 0.129(4) 0.150(4) 0.136(4) -0.051(3) -0.009(3) 0.034(4) C32 0.111(3) 0.086(3) 0.125(4) 0.008(2) -0.009(3) 0.021(3) C33 0.105(4) 0.146(5) 0.242(8) 0.007(4) -0.030(4) -0.013(6) C35 0.161(5) 0.139(5) 0.136(5) 0.015(4) 0.011(4) 0.043(4) C36 0.276(8) 0.116(5) 0.160(6) -0.013(5) -0.053(6) 0.021(4) C45 0.141(4) 0.088(3) 0.283(8) 0.003(3) -0.026(5) -0.037(5) N1 0.0490(12) 0.0479(13) 0.0543(14) -0.0050(10) 0.0002(10) 0.0024(11) N7 0.095(2) 0.0771(19) 0.084(2) 0.0064(16) 0.0034(16) 0.0199(18) N19 0.102(2) 0.165(3) 0.072(2) 0.051(2) 0.0427(18) 0.042(2) O5 0.0704(14) 0.0925(17) 0.1043(19) 0.0304(12) 0.0153(12) 0.0155(15) O14 0.0946(17) 0.125(2) 0.0989(19) 0.0258(15) 0.0498(15) 0.0428(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C2 C4 1.379(4) . C2 C9 1.438(4) . C2 C10 1.371(4) . C3 C6 1.430(4) . C3 C12 1.381(4) . C3 C20 1.377(4) . C4 H4 0.9300 . C4 C26 1.352(4) . C6 H6 0.9300 . C6 C13 1.328(4) . C8 C11 1.477(4) . C8 C17 1.449(4) . C8 O5 1.209(3) . C9 H9 0.9300 . C9 C17 1.315(4) . C10 H10 0.9300 . C10 C25 1.357(4) . C11 C18 1.381(4) . C11 N1 1.323(3) . C12 H12 0.9300 . C12 C27 1.359(4) . C13 H13 0.9300 . C13 C24 1.448(4) . C15 C22 1.375(4) . C15 C24 1.486(4) . C15 N1 1.319(3) . C16 C23 1.375(4) . C16 C27 1.392(4) . C16 N7 1.364(4) . C17 H17 0.9300 . C18 H18 0.9300 . C18 C28 1.353(4) . C20 H20 0.9300 . C20 C23 1.368(4) . C21 C25 1.385(4) . C21 C26 1.385(4) . C21 N19 1.350(4) . C22 H22 0.9300 . C22 C28 1.361(4) . C23 H23 0.9300 . C24 O14 1.209(3) . C25 H25 0.9300 . C26 H26 0.9300 . C27 H27 0.9300 . C28 H28 0.9300 . C29 H29a 0.9700 . C29 H29b 0.9700 . C29 C35 1.442(6) . C29 N19 1.491(5) . C30 H30a 0.9700 . C30 H30b 0.9700 . C30 C31 1.479(5) . C30 N7 1.448(5) . C31 H31a 0.9600 . C31 H31b 0.9600 . C31 H31c 0.9600 . C32 H32a 0.9700 . C32 H32b 0.9700 . C32 C45 1.490(7) . C32 N7 1.457(5) . C33 H33a 0.9700 . C33 H33b 0.9700 . C33 C36 1.273(7) . C33 N19 1.600(8) . C35 H35a 0.9600 . C35 H35b 0.9600 . C35 H35c 0.9600 . C36 H36a 0.9600 . C36 H36b 0.9600 . C36 H36c 0.9600 . C45 H45a 0.9600 . C45 H45b 0.9600 . C45 H45c 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 C9 C2 C4 123.3(2) . . C10 C2 C4 115.0(3) . . C10 C2 C9 121.7(2) . . C12 C3 C6 123.1(2) . . C20 C3 C6 121.8(2) . . C20 C3 C12 115.0(3) . . H4 C4 C2 118.49(17) . . C26 C4 C2 123.0(3) . . C26 C4 H4 118.49(16) . . H6 C6 C3 115.48(14) . . C13 C6 C3 129.0(3) . . C13 C6 H6 115.48(17) . . C17 C8 C11 117.1(2) . . O5 C8 C11 118.8(3) . . O5 C8 C17 124.1(3) . . H9 C9 C2 116.35(14) . . C17 C9 C2 127.3(2) . . C17 C9 H9 116.35(17) . . H10 C10 C2 118.50(17) . . C25 C10 C2 123.0(3) . . C25 C10 H10 118.50(16) . . C18 C11 C8 121.2(3) . . N1 C11 C8 116.0(2) . . N1 C11 C18 122.7(3) . . H12 C12 C3 118.85(17) . . C27 C12 C3 122.3(3) . . C27 C12 H12 118.85(16) . . H13 C13 C6 118.21(17) . . C24 C13 C6 123.6(3) . . C24 C13 H13 118.21(16) . . C24 C15 C22 120.9(3) . . N1 C15 C22 122.8(3) . . N1 C15 C24 116.3(2) . . C27 C16 C23 115.5(3) . . N7 C16 C23 122.0(3) . . N7 C16 C27 122.5(3) . . C9 C17 C8 123.7(3) . . H17 C17 C8 118.13(15) . . H17 C17 C9 118.13(17) . . H18 C18 C11 120.37(18) . . C28 C18 C11 119.3(3) . . C28 C18 H18 120.37(19) . . H20 C20 C3 118.40(17) . . C23 C20 C3 123.2(3) . . C23 C20 H20 118.40(16) . . C26 C21 C25 115.7(3) . . N19 C21 C25 123.3(3) . . N19 C21 C26 120.9(3) . . H22 C22 C15 120.29(18) . . C28 C22 C15 119.4(3) . . C28 C22 H22 120.3(2) . . C20 C23 C16 121.5(3) . . H23 C23 C16 119.23(18) . . H23 C23 C20 119.23(16) . . C15 C24 C13 118.7(2) . . O14 C24 C13 122.8(3) . . O14 C24 C15 118.5(3) . . C21 C25 C10 121.6(3) . . H25 C25 C10 119.20(16) . . H25 C25 C21 119.20(18) . . C21 C26 C4 121.6(3) . . H26 C26 C4 119.19(16) . . H26 C26 C21 119.19(19) . . C16 C27 C12 122.4(3) . . H27 C27 C12 118.82(16) . . H27 C27 C16 118.82(18) . . C22 C28 C18 118.3(3) . . H28 C28 C18 120.84(19) . . H28 C28 C22 120.8(2) . . H29b C29 H29a 104(4) . . C35 C29 H29a 110.6(9) . . C35 C29 H29b 110.6(9) . . N19 C29 H29a 110.6(9) . . N19 C29 H29b 110.6(9) . . N19 C29 C35 110.0(4) . . H30b C30 H30a 104(4) . . C31 C30 H30a 109.6(8) . . C31 C30 H30b 109.6(8) . . N7 C30 H30a 109.6(8) . . N7 C30 H30b 109.6(8) . . N7 C30 C31 114.3(4) . . H31a C31 C30 109.5 . . H31b C31 C30 109.5 . . H31b C31 H31a 109.5 . . H31c C31 C30 109.5 . . H31c C31 H31a 109.5 . . H31c C31 H31b 109.5 . . H32b C32 H32a 115(4) . . C45 C32 H32a 106.9(9) . . C45 C32 H32b 106.9(9) . . N7 C32 H32a 106.9(9) . . N7 C32 H32b 106.9(9) . . N7 C32 C45 113.9(4) . . H33b C33 H33a 104(6) . . C36 C33 H33a 114.1(16) . . C36 C33 H33b 114.1(16) . . N19 C33 H33a 114.1(16) . . N19 C33 H33b 114.1(16) . . N19 C33 C36 97.4(7) . . H35a C35 C29 109.5 . . H35b C35 C29 109.5 . . H35b C35 H35a 109.5 . . H35c C35 C29 109.5 . . H35c C35 H35a 109.5 . . H35c C35 H35b 109.5 . . H36a C36 C33 109.5 . . H36b C36 C33 109.5 . . H36b C36 H36a 109.5 . . H36c C36 C33 109.5 . . H36c C36 H36a 109.5 . . H36c C36 H36b 109.5 . . H45a C45 C32 109.5 . . H45b C45 C32 109.5 . . H45b C45 H45a 109.5 . . H45c C45 C32 109.5 . . H45c C45 H45a 109.5 . . H45c C45 H45b 109.5 . . C15 N1 C11 117.5(2) . . C30 N7 C16 121.6(3) . . C32 N7 C16 121.5(3) . . C32 N7 C30 116.9(3) . . C29 N19 C21 123.4(3) . . C33 N19 C21 121.1(3) . . C33 N19 C29 113.7(3) . . _database_code_depnum_ccdc_archive 'CCDC 927016'