# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 #TrackingRef 'qn.cif' #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jun 08 18:21:32 2011' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name ; 'Satish Patil' ; _publ_contact_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore, 560 012 India ; _publ_contact_author_email satish@sscu.iisc.ernet.in _publ_contact_author_fax '(91) 80 2360 1310' _publ_contact_author_phone '(91) 80 2293 3306' _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for publication in Acta E as a new-style paper. All required files have been provided. The manuscript has passed the checkcif tests and generates an acceptable printcif output. Yours sincerely Satish Patil ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012, Karnataka India ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ; _publ_section_references ; Farrugia, L. J. (1999). J. Appl. Cryst.32, 837--838. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. Spek, A.L. (2003). J. Appl. Cryst.36, 7--13. Watkin, D. M., Pearce, L. & Prout, C. K. (1993). CAMERON. Chemical Crystallography Laboratory, University of Oxford, England. ; _publ_section_acknowledgements ; We thank the Department of Science and Technology, India, for use of the CCD facility setup under the IRHPA-DST program at IISc. ; _publ_section_figure_captions ; Fig. 1. View of the molecular structure of (I) showing the atom labelling scheme. Displacement ellipsoids are showed at the 50% probability level. H atoms are shown as small spheres of arbitrary radii. ; loop_ _publ_author_name 'Satish Patil' T.Anthopoulos J.Smith R.B.Kanth #=============================================================================== data_rj1_n _database_code_depnum_ccdc_archive 'CCDC 834601' #TrackingRef 'qn.cif' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H34 N2 O2' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C30 H34 N2 O2' _chemical_formula_iupac ? _chemical_formula_weight 454.59 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 17.8066(7) _cell_length_b 8.6123(4) _cell_length_c 16.7680(7) _cell_angle_alpha 90 _cell_angle_beta 93.194(4) _cell_angle_gamma 90 _cell_volume 2567.48(19) _cell_formula_units_Z 4 _cell_measurement_temperature 295(1) _cell_measurement_reflns_used 26849 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 25.99 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 0.073 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2009)' _exptl_absorpt_correction_T_min 0.9783 _exptl_absorpt_correction_T_max 0.9855 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 295(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Xcalibur,Eos(Nova) CCD detector' _diffrn_measurement_method 'f\w scans' _diffrn_reflns_number 26849 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0439 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 5054 # number of observed reflections (> n sig(I)) _reflns_number_gt 2885 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro CCD (Oxford Diffraction, 2009)' _computing_cell_refinement 'CrysAlisPro CCD (Oxford Diffraction, 2009)' _computing_data_reduction 'CrysAlisPro RED (Oxford Diffraction, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'WinGX (Farrugia, 1999)' #=============================================================================== # 8. REFINEMENT DATA _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^)+(0.0641P)^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 SHELXL _refine_ls_extinction_coef 0.0045(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5054 _refine_ls_number_parameters 310 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1026 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1551 _refine_ls_wR_factor_gt 0.1356 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.131 _refine_diff_density_min -0.164 _refine_diff_density_rms 0.033 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 1.18135(11) -0.0043(2) 0.56004(12) 0.0565(5) Uani 1 1 d . . . C2 C 1.23904(12) -0.0932(3) 0.59141(14) 0.0686(6) Uani 1 1 d . . . H2 H 1.2374 -0.1353 0.6424 0.082 Uiso 1 1 calc R . . C3 C 1.30131(13) -0.1199(3) 0.54459(16) 0.0789(7) Uani 1 1 d . . . H3 H 1.3413 -0.1790 0.5660 0.095 Uiso 1 1 calc R . . C4 C 1.30501(13) -0.0620(3) 0.46867(16) 0.0774(7) Uani 1 1 d . . . H4 H 1.3471 -0.0821 0.4400 0.093 Uiso 1 1 calc R . . C5 C 1.23911(14) 0.0938(3) 0.35572(15) 0.0759(7) Uani 1 1 d . . . H5 H 1.2777 0.0803 0.3212 0.091 Uiso 1 1 calc R . . C6 C 1.17691(15) 0.1765(3) 0.33130(14) 0.0776(7) Uani 1 1 d . . . H6 H 1.1741 0.2178 0.2800 0.093 Uiso 1 1 calc R . . C7 C 1.11644(12) 0.2023(3) 0.38079(12) 0.0663(6) Uani 1 1 d . . . H7 H 1.0746 0.2593 0.3626 0.080 Uiso 1 1 calc R . . C8 C 1.12103(11) 0.1410(2) 0.45640(12) 0.0554(5) Uani 1 1 d . . . C9 C 1.18511(11) 0.0542(2) 0.48136(12) 0.0563(5) Uani 1 1 d . . . C10 C 1.24572(12) 0.0278(3) 0.43361(14) 0.0642(6) Uani 1 1 d . . . C11 C 1.07285(11) 0.1415(2) 0.52504(11) 0.0522(5) Uani 1 1 d . . . C12 C 1.10972(11) 0.0517(2) 0.58819(12) 0.0525(5) Uani 1 1 d . . . C13 C 0.97737(11) 0.1924(2) 0.60442(11) 0.0488(5) Uani 1 1 d . . . C14 C 1.01297(10) 0.1026(2) 0.66629(11) 0.0492(5) Uani 1 1 d . . . C15 C 0.97687(11) 0.0822(2) 0.73823(11) 0.0531(5) Uani 1 1 d . . . H15 H 0.9999 0.0229 0.7790 0.064 Uiso 1 1 calc R . . C16 C 0.90879(11) 0.1483(2) 0.74880(11) 0.0499(5) Uani 1 1 d . . . C17 C 0.87382(10) 0.2436(2) 0.68740(11) 0.0488(5) Uani 1 1 d . . . C18 C 0.90789(10) 0.2637(2) 0.61739(11) 0.0512(5) Uani 1 1 d . . . H18 H 0.8850 0.3255 0.5776 0.061 Uiso 1 1 calc R . . C19 C 0.89381(12) 0.0258(3) 0.87523(12) 0.0658(6) Uani 1 1 d . . . H19A H 0.9377 0.0685 0.9042 0.079 Uiso 1 1 calc R . . H19B H 0.9074 -0.0731 0.8524 0.079 Uiso 1 1 calc R . . C20 C 0.83081(12) 0.0047(2) 0.93017(11) 0.0639(6) Uani 1 1 d . . . H20A H 0.8169 0.1055 0.9506 0.077 Uiso 1 1 calc R . . H20B H 0.8487 -0.0581 0.9753 0.077 Uiso 1 1 calc R . . C21 C 0.76166(13) -0.0711(3) 0.89102(12) 0.0736(7) Uani 1 1 d . . . H21A H 0.7756 -0.1717 0.8705 0.088 Uiso 1 1 calc R . . H21B H 0.7437 -0.0080 0.8459 0.088 Uiso 1 1 calc R . . C22 C 0.69823(14) -0.0928(3) 0.94625(14) 0.0798(7) Uani 1 1 d . . . H22A H 0.7159 -0.1581 0.9905 0.096 Uiso 1 1 calc R . . H22B H 0.6854 0.0076 0.9680 0.096 Uiso 1 1 calc R . . C23 C 0.62895(17) -0.1634(4) 0.90773(18) 0.1233(11) Uani 1 1 d . . . H23A H 0.6421 -0.2629 0.8853 0.148 Uiso 1 1 calc R . . H23B H 0.6112 -0.0973 0.8638 0.148 Uiso 1 1 calc R . . C24 C 0.56585(18) -0.1876(5) 0.9617(2) 0.1610(15) Uani 1 1 d . . . H24A H 0.5833 -0.2487 1.0069 0.241 Uiso 1 1 calc R . . H24B H 0.5253 -0.2409 0.9331 0.241 Uiso 1 1 calc R . . H24C H 0.5484 -0.0889 0.9797 0.241 Uiso 1 1 calc R . . C25 C 0.77083(11) 0.4082(2) 0.64837(12) 0.0609(6) Uani 1 1 d . . . H25A H 0.7552 0.3523 0.6000 0.073 Uiso 1 1 calc R . . H25B H 0.8053 0.4900 0.6346 0.073 Uiso 1 1 calc R . . C26 C 0.70336(12) 0.4764(2) 0.68610(13) 0.0674(6) Uani 1 1 d . . . H26A H 0.6797 0.5509 0.6493 0.081 Uiso 1 1 calc R . . H26B H 0.7205 0.5326 0.7338 0.081 Uiso 1 1 calc R . . C27 C 0.64507(11) 0.3595(3) 0.70839(14) 0.0714(6) Uani 1 1 d . . . H27A H 0.6692 0.2803 0.7421 0.086 Uiso 1 1 calc R . . H27B H 0.6245 0.3092 0.6602 0.086 Uiso 1 1 calc R . . C28 C 0.58143(12) 0.4311(3) 0.75191(15) 0.0797(7) Uani 1 1 d . . . H28A H 0.6028 0.4891 0.7973 0.096 Uiso 1 1 calc R . . H28B H 0.5552 0.5045 0.7164 0.096 Uiso 1 1 calc R . . C29 C 0.52570(14) 0.3187(3) 0.78091(16) 0.0956(8) Uani 1 1 d . . . H29A H 0.5521 0.2427 0.8147 0.115 Uiso 1 1 calc R . . H29B H 0.5027 0.2638 0.7353 0.115 Uiso 1 1 calc R . . C30 C 0.46431(16) 0.3907(4) 0.82713(19) 0.1287(12) Uani 1 1 d . . . H30A H 0.4862 0.4415 0.8738 0.193 Uiso 1 1 calc R . . H30B H 0.4304 0.3111 0.8429 0.193 Uiso 1 1 calc R . . H30C H 0.4373 0.4653 0.7941 0.193 Uiso 1 1 calc R . . N1 N 1.08136(9) 0.03166(18) 0.65817(9) 0.0553(4) Uani 1 1 d . . . N2 N 1.00804(9) 0.21299(18) 0.53185(9) 0.0540(4) Uani 1 1 d . . . O1 O 0.86708(7) 0.13078(15) 0.81343(7) 0.0605(4) Uani 1 1 d . . . O2 O 0.80668(7) 0.30483(15) 0.70548(7) 0.0567(4) 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 0.0477(12) 0.0587(13) 0.0641(14) -0.0135(10) 0.0122(11) -0.0088(10) C2 0.0540(14) 0.0753(15) 0.0774(15) -0.0114(12) 0.0123(12) 0.0016(12) C3 0.0573(15) 0.0855(18) 0.095(2) -0.0146(14) 0.0166(14) 0.0033(12) C4 0.0590(15) 0.0810(17) 0.095(2) -0.0300(14) 0.0293(14) -0.0084(13) C5 0.0718(17) 0.0871(17) 0.0719(17) -0.0247(14) 0.0317(13) -0.0237(14) C6 0.0850(19) 0.0918(18) 0.0583(15) -0.0128(12) 0.0254(14) -0.0245(15) C7 0.0676(15) 0.0771(15) 0.0558(14) -0.0097(11) 0.0171(11) -0.0152(12) C8 0.0550(13) 0.0602(13) 0.0521(13) -0.0127(10) 0.0143(10) -0.0145(10) C9 0.0491(12) 0.0599(13) 0.0613(14) -0.0187(10) 0.0159(10) -0.0133(10) C10 0.0579(14) 0.0657(14) 0.0708(16) -0.0221(12) 0.0210(12) -0.0157(11) C11 0.0482(12) 0.0561(12) 0.0533(13) -0.0103(9) 0.0127(10) -0.0102(10) C12 0.0482(12) 0.0571(12) 0.0531(13) -0.0086(10) 0.0106(10) -0.0072(10) C13 0.0482(12) 0.0544(12) 0.0443(11) -0.0033(9) 0.0074(9) -0.0070(9) C14 0.0457(12) 0.0540(12) 0.0485(12) -0.0028(9) 0.0071(9) -0.0036(9) C15 0.0517(12) 0.0616(13) 0.0465(12) 0.0035(9) 0.0062(10) 0.0027(10) C16 0.0512(12) 0.0569(12) 0.0424(11) -0.0007(9) 0.0105(9) -0.0022(9) C17 0.0434(11) 0.0514(12) 0.0523(12) 0.0000(9) 0.0083(9) -0.0029(9) C18 0.0477(12) 0.0571(12) 0.0491(12) 0.0058(9) 0.0063(9) 0.0001(9) C19 0.0721(15) 0.0771(15) 0.0491(13) 0.0135(11) 0.0113(11) 0.0141(12) C20 0.0764(16) 0.0685(14) 0.0484(13) 0.0089(10) 0.0167(11) 0.0108(12) C21 0.0870(18) 0.0756(16) 0.0603(14) 0.0027(12) 0.0215(13) -0.0021(13) C22 0.0824(18) 0.0802(16) 0.0790(16) 0.0066(13) 0.0227(14) 0.0005(14) C23 0.108(3) 0.142(3) 0.121(3) -0.002(2) 0.022(2) -0.042(2) C24 0.100(3) 0.211(4) 0.175(4) 0.014(3) 0.039(2) -0.034(3) C25 0.0566(13) 0.0611(13) 0.0659(14) 0.0129(11) 0.0110(11) 0.0060(11) C26 0.0630(14) 0.0634(14) 0.0774(15) 0.0087(11) 0.0192(12) 0.0131(11) C27 0.0558(14) 0.0723(15) 0.0876(17) -0.0049(12) 0.0160(12) 0.0017(11) C28 0.0611(15) 0.0742(16) 0.1063(19) 0.0013(14) 0.0259(14) 0.0049(12) C29 0.0689(17) 0.098(2) 0.122(2) -0.0048(16) 0.0281(16) -0.0038(15) C30 0.100(2) 0.134(3) 0.160(3) 0.001(2) 0.072(2) -0.003(2) N1 0.0481(10) 0.0641(11) 0.0542(11) -0.0038(8) 0.0086(8) -0.0012(8) N2 0.0527(11) 0.0623(11) 0.0479(10) -0.0031(8) 0.0097(8) -0.0082(8) O1 0.0616(9) 0.0707(9) 0.0508(8) 0.0123(7) 0.0184(7) 0.0119(7) O2 0.0475(8) 0.0662(9) 0.0574(9) 0.0080(7) 0.0129(6) 0.0074(7) _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 C2 1.364(3) . ? C1 C9 1.417(3) . ? C1 C12 1.466(3) . ? C2 C3 1.413(3) . ? C2 H2 0.9300 . ? C3 C4 1.372(3) . ? C3 H3 0.9300 . ? C4 C10 1.410(3) . ? C4 H4 0.9300 . ? C5 C6 1.361(3) . ? C5 C10 1.423(3) . ? C5 H5 0.9300 . ? C6 C7 1.413(3) . ? C6 H6 0.9300 . ? C7 C8 1.372(3) . ? C7 H7 0.9300 . ? C8 C9 1.408(3) . ? C8 C11 1.473(2) . ? C9 C10 1.398(3) . ? C11 N2 1.319(2) . ? C11 C12 1.440(3) . ? C12 N1 1.314(2) . ? C13 N2 1.373(2) . ? C13 C18 1.409(2) . ? C13 C14 1.416(3) . ? C14 N1 1.376(2) . ? C14 C15 1.409(2) . ? C15 C16 1.360(3) . ? C15 H15 0.9300 . ? C16 O1 1.356(2) . ? C16 C17 1.432(3) . ? C17 O2 1.356(2) . ? C17 C18 1.362(2) . ? C18 H18 0.9300 . ? C19 O1 1.436(2) . ? C19 C20 1.502(3) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.511(3) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.512(3) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.490(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.496(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O2 1.432(2) . ? C25 C26 1.508(2) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.508(3) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.513(3) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.488(3) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.508(3) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 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 C2 C1 C9 119.02(19) . . ? C2 C1 C12 135.3(2) . . ? C9 C1 C12 105.67(18) . . ? C1 C2 C3 118.3(2) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C4 C3 C2 122.4(2) . . ? C4 C3 H3 118.8 . . ? C2 C3 H3 118.8 . . ? C3 C4 C10 120.8(2) . . ? C3 C4 H4 119.6 . . ? C10 C4 H4 119.6 . . ? C6 C5 C10 120.6(2) . . ? C6 C5 H5 119.7 . . ? C10 C5 H5 119.7 . . ? C5 C6 C7 122.7(2) . . ? C5 C6 H6 118.7 . . ? C7 C6 H6 118.7 . . ? C8 C7 C6 118.3(2) . . ? C8 C7 H7 120.8 . . ? C6 C7 H7 120.8 . . ? C7 C8 C9 118.99(19) . . ? C7 C8 C11 135.5(2) . . ? C9 C8 C11 105.48(18) . . ? C10 C9 C8 123.7(2) . . ? C10 C9 C1 123.6(2) . . ? C8 C9 C1 112.69(18) . . ? C9 C10 C4 115.7(2) . . ? C9 C10 C5 115.7(2) . . ? C4 C10 C5 128.5(2) . . ? N2 C11 C12 123.54(17) . . ? N2 C11 C8 128.29(19) . . ? C12 C11 C8 108.15(18) . . ? N1 C12 C11 123.03(18) . . ? N1 C12 C1 128.94(19) . . ? C11 C12 C1 108.00(17) . . ? N2 C13 C18 118.47(17) . . ? N2 C13 C14 122.43(17) . . ? C18 C13 C14 119.10(17) . . ? N1 C14 C15 118.56(18) . . ? N1 C14 C13 122.20(17) . . ? C15 C14 C13 119.23(18) . . ? C16 C15 C14 120.81(19) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? O1 C16 C15 126.13(18) . . ? O1 C16 C17 113.76(17) . . ? C15 C16 C17 120.09(17) . . ? O2 C17 C18 125.69(18) . . ? O2 C17 C16 114.56(16) . . ? C18 C17 C16 119.74(18) . . ? C17 C18 C13 120.96(18) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? O1 C19 C20 106.85(16) . . ? O1 C19 H19A 110.4 . . ? C20 C19 H19A 110.4 . . ? O1 C19 H19B 110.4 . . ? C20 C19 H19B 110.4 . . ? H19A C19 H19B 108.6 . . ? C19 C20 C21 113.84(17) . . ? C19 C20 H20A 108.8 . . ? C21 C20 H20A 108.8 . . ? C19 C20 H20B 108.8 . . ? C21 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C20 C21 C22 113.94(18) . . ? C20 C21 H21A 108.8 . . ? C22 C21 H21A 108.8 . . ? C20 C21 H21B 108.8 . . ? C22 C21 H21B 108.8 . . ? H21A C21 H21B 107.7 . . ? C23 C22 C21 114.4(2) . . ? C23 C22 H22A 108.6 . . ? C21 C22 H22A 108.6 . . ? C23 C22 H22B 108.6 . . ? C21 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C22 C23 C24 115.2(3) . . ? C22 C23 H23A 108.5 . . ? C24 C23 H23A 108.5 . . ? C22 C23 H23B 108.5 . . ? C24 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O2 C25 C26 107.32(15) . . ? O2 C25 H25A 110.3 . . ? C26 C25 H25A 110.3 . . ? O2 C25 H25B 110.3 . . ? C26 C25 H25B 110.3 . . ? H25A C25 H25B 108.5 . . ? C25 C26 C27 114.78(17) . . ? C25 C26 H26A 108.6 . . ? C27 C26 H26A 108.6 . . ? C25 C26 H26B 108.6 . . ? C27 C26 H26B 108.6 . . ? H26A C26 H26B 107.5 . . ? C26 C27 C28 113.04(18) . . ? C26 C27 H27A 109.0 . . ? C28 C27 H27A 109.0 . . ? C26 C27 H27B 109.0 . . ? C28 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? C29 C28 C27 115.0(2) . . ? C29 C28 H28A 108.5 . . ? C27 C28 H28A 108.5 . . ? C29 C28 H28B 108.5 . . ? C27 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C28 C29 C30 114.6(2) . . ? C28 C29 H29A 108.6 . . ? C30 C29 H29A 108.6 . . ? C28 C29 H29B 108.6 . . ? C30 C29 H29B 108.6 . . ? H29A C29 H29B 107.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C12 N1 C14 114.59(17) . . ? C11 N2 C13 114.19(17) . . ? C16 O1 C19 118.20(15) . . ? C17 O2 C25 117.26(14) . . ? 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 C9 C1 C2 C3 1.7(3) . . . . ? C12 C1 C2 C3 -178.8(2) . . . . ? C1 C2 C3 C4 -1.2(3) . . . . ? C2 C3 C4 C10 -0.2(3) . . . . ? C10 C5 C6 C7 0.3(3) . . . . ? C5 C6 C7 C8 0.0(3) . . . . ? C6 C7 C8 C9 -0.5(3) . . . . ? C6 C7 C8 C11 179.3(2) . . . . ? C7 C8 C9 C10 0.9(3) . . . . ? C11 C8 C9 C10 -179.00(17) . . . . ? C7 C8 C9 C1 -178.82(17) . . . . ? C11 C8 C9 C1 1.3(2) . . . . ? C2 C1 C9 C10 -1.0(3) . . . . ? C12 C1 C9 C10 179.32(17) . . . . ? C2 C1 C9 C8 178.69(18) . . . . ? C12 C1 C9 C8 -1.0(2) . . . . ? C8 C9 C10 C4 -179.95(18) . . . . ? C1 C9 C10 C4 -0.3(3) . . . . ? C8 C9 C10 C5 -0.6(3) . . . . ? C1 C9 C10 C5 179.09(18) . . . . ? C3 C4 C10 C9 0.9(3) . . . . ? C3 C4 C10 C5 -178.4(2) . . . . ? C6 C5 C10 C9 0.0(3) . . . . ? C6 C5 C10 C4 179.3(2) . . . . ? C7 C8 C11 N2 -2.8(4) . . . . ? C9 C8 C11 N2 177.02(18) . . . . ? C7 C8 C11 C12 179.1(2) . . . . ? C9 C8 C11 C12 -1.1(2) . . . . ? N2 C11 C12 N1 0.8(3) . . . . ? C8 C11 C12 N1 179.07(17) . . . . ? N2 C11 C12 C1 -177.70(17) . . . . ? C8 C11 C12 C1 0.5(2) . . . . ? C2 C1 C12 N1 2.2(4) . . . . ? C9 C1 C12 N1 -178.17(18) . . . . ? C2 C1 C12 C11 -179.4(2) . . . . ? C9 C1 C12 C11 0.2(2) . . . . ? N2 C13 C14 N1 1.0(3) . . . . ? C18 C13 C14 N1 -178.99(17) . . . . ? N2 C13 C14 C15 -177.83(16) . . . . ? C18 C13 C14 C15 2.2(3) . . . . ? N1 C14 C15 C16 -179.19(17) . . . . ? C13 C14 C15 C16 -0.3(3) . . . . ? C14 C15 C16 O1 176.52(17) . . . . ? C14 C15 C16 C17 -1.8(3) . . . . ? O1 C16 C17 O2 2.5(2) . . . . ? C15 C16 C17 O2 -178.99(17) . . . . ? O1 C16 C17 C18 -176.45(16) . . . . ? C15 C16 C17 C18 2.1(3) . . . . ? O2 C17 C18 C13 -178.98(16) . . . . ? C16 C17 C18 C13 -0.2(3) . . . . ? N2 C13 C18 C17 178.07(17) . . . . ? C14 C13 C18 C17 -1.9(3) . . . . ? O1 C19 C20 C21 63.7(2) . . . . ? C19 C20 C21 C22 179.85(18) . . . . ? C20 C21 C22 C23 178.4(2) . . . . ? C21 C22 C23 C24 179.3(3) . . . . ? O2 C25 C26 C27 -61.1(2) . . . . ? C25 C26 C27 C28 175.44(18) . . . . ? C26 C27 C28 C29 -175.3(2) . . . . ? C27 C28 C29 C30 177.6(2) . . . . ? C11 C12 N1 C14 0.5(3) . . . . ? C1 C12 N1 C14 178.67(18) . . . . ? C15 C14 N1 C12 177.51(16) . . . . ? C13 C14 N1 C12 -1.3(3) . . . . ? C12 C11 N2 C13 -1.2(3) . . . . ? C8 C11 N2 C13 -179.04(17) . . . . ? C18 C13 N2 C11 -179.72(16) . . . . ? C14 C13 N2 C11 0.3(3) . . . . ? C15 C16 O1 C19 -4.1(3) . . . . ? C17 C16 O1 C19 174.31(17) . . . . ? C20 C19 O1 C16 -168.98(16) . . . . ? C18 C17 O2 C25 -4.5(3) . . . . ? C16 C17 O2 C25 176.60(16) . . . . ? C26 C25 O2 C17 -172.72(16) . . . . ? #===END