# CIF-file generated for mono in P2(1)/c #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jul 08 19:38:25 2013' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name ; 'Prof. T. N. Guru Row' ; _publ_contact_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore, 560 012 India ; _publ_contact_author_email ssctng@sscu.iisc.ernet.in _publ_contact_author_fax '(91) 80 2360 1310' _publ_contact_author_phone '(91) 80 2293 3306' _publ_requested_journal 'J. Phys. Chem. A' _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for publication as a Regular Structural Paper in J. Phys. Chem. A. Yours sincerely T.N.Guru Row ; #=============================================================================== # 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_name_full ? _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_name _publ_author_address 'Rumpa Pal' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012, Karnataka India ; 'Prof. T. N.Guru Row' ; 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. ; #=============================================================================== data_mono #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H21 N O4' # 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 H21 N O4' _chemical_formula_iupac ? _chemical_formula_weight 459.48 _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 10.6891(4) _cell_length_b 9.8020(3) _cell_length_c 21.9169(9) _cell_angle_alpha 90 _cell_angle_beta 103.599(4) _cell_angle_gamma 90 _cell_volume 2231.96(15) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 19982 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 28.0 _cell_special_details ; ; _exptl_crystal_description ' plate ' _exptl_crystal_colour ' dark red ' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.367 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 0.091 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type 'multi-scan' # Example: '(North et al., 1968)' _exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2009)' _exptl_absorpt_correction_T_min 0.9691 _exptl_absorpt_correction_T_max 0.9938 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _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 ? # number of measured reflections (redundant set) _diffrn_reflns_number 19982 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 27.99 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _reflns_number_total 5361 _reflns_number_gt 3589 _reflns_threshold_expression >2sigma(I) _diffrn_reflns_reduction_process ; ; _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^)+(0.0690P)^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 5361 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0956 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1574 _refine_ls_wR_factor_gt 0.1362 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.230 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.061 #=============================================================================== # 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 O1 O 0.28844(13) 0.26006(15) -0.00382(6) 0.0281(4) Uani 1 1 d . . . O4 O 0.90907(14) 0.63622(15) 0.28477(7) 0.0287(4) Uani 1 1 d . . . O2 O 1.12544(14) -0.04781(17) 0.10145(7) 0.0367(4) Uani 1 1 d . . . N1 N 1.01244(17) -0.02657(19) 0.10193(8) 0.0286(4) Uani 1 1 d . . . C4 C 0.62283(18) 0.2603(2) 0.03409(9) 0.0204(4) Uani 1 1 d . . . O3 O 0.94928(16) -0.10014(17) 0.12892(8) 0.0406(4) Uani 1 1 d . . . C2 C 0.46095(19) 0.3574(2) 0.07646(9) 0.0207(4) Uani 1 1 d . . . C19 C 0.78025(19) 0.5009(2) 0.12523(9) 0.0221(4) Uani 1 1 d . . . H19 H 0.7914 0.5095 0.0846 0.026 Uiso 1 1 calc R . . C24 C 0.38386(18) 0.4424(2) 0.10955(9) 0.0209(4) Uani 1 1 d . . . C12 C 0.75875(18) 0.2292(2) 0.03354(9) 0.0202(4) Uani 1 1 d . . . C1 C 0.40361(19) 0.2758(2) 0.01869(9) 0.0228(4) Uani 1 1 d . . . C16 C 0.94796(19) 0.0931(2) 0.06730(9) 0.0227(4) Uani 1 1 d . . . C17 C 0.82083(19) 0.1191(2) 0.06795(9) 0.0233(4) Uani 1 1 d . . . H17 H 0.7778 0.0641 0.0909 0.028 Uiso 1 1 calc R . . C3 C 0.59021(19) 0.34768(19) 0.08505(9) 0.0202(4) Uani 1 1 d . . . C18 C 0.68668(18) 0.4125(2) 0.13645(9) 0.0197(4) Uani 1 1 d . . . C20 C 0.85814(18) 0.5772(2) 0.17328(9) 0.0223(4) Uani 1 1 d . . . H20 H 0.9196 0.6367 0.1647 0.027 Uiso 1 1 calc R . . C23 C 0.67571(19) 0.3973(2) 0.19883(9) 0.0237(4) Uani 1 1 d . . . H23 H 0.6154 0.3368 0.2077 0.028 Uiso 1 1 calc R . . C13 C 0.8276(2) 0.3106(2) 0.00038(9) 0.0244(5) Uani 1 1 d . . . H13 H 0.7873 0.3847 -0.0226 0.029 Uiso 1 1 calc R . . C14 C 0.9553(2) 0.2823(2) 0.00129(10) 0.0278(5) Uani 1 1 d . . . H14 H 0.9998 0.3380 -0.0207 0.033 Uiso 1 1 calc R . . C6 C 0.49446(19) 0.13297(19) -0.06303(9) 0.0209(4) Uani 1 1 d . . . C21 C 0.84255(19) 0.5630(2) 0.23418(9) 0.0223(4) Uani 1 1 d . . . C27 C 0.2309(2) 0.6149(2) 0.16360(10) 0.0300(5) Uani 1 1 d . . . H27 H 0.1792 0.6727 0.1807 0.036 Uiso 1 1 calc R . . C11 C 0.58601(19) 0.0383(2) -0.07268(9) 0.0240(5) Uani 1 1 d . . . H11 H 0.6597 0.0234 -0.0411 0.029 Uiso 1 1 calc R . . C29 C 0.2650(2) 0.3988(2) 0.11852(10) 0.0268(5) Uani 1 1 d . . . H29 H 0.2362 0.3112 0.1064 0.032 Uiso 1 1 calc R . . C8 C 0.3681(2) 0.0788(2) -0.16760(10) 0.0301(5) Uani 1 1 d . . . H8 H 0.2945 0.0922 -0.1994 0.036 Uiso 1 1 calc R . . C7 C 0.38337(19) 0.1504(2) -0.11183(9) 0.0253(5) Uani 1 1 d . . . H7 H 0.3196 0.2107 -0.1066 0.030 Uiso 1 1 calc R . . C5 C 0.51332(19) 0.2163(2) -0.00602(9) 0.0209(4) Uani 1 1 d . . . C26 C 0.3501(2) 0.6593(2) 0.15645(9) 0.0255(5) Uani 1 1 d . . . H26 H 0.3791 0.7464 0.1694 0.031 Uiso 1 1 calc R . . C25 C 0.42582(19) 0.5732(2) 0.12984(9) 0.0236(4) Uani 1 1 d . . . H25 H 0.5058 0.6032 0.1255 0.028 Uiso 1 1 calc R . . C15 C 1.01656(19) 0.1725(2) 0.03455(9) 0.0262(5) Uani 1 1 d . . . H15 H 1.1018 0.1523 0.0349 0.031 Uiso 1 1 calc R . . C10 C 0.5689(2) -0.0334(2) -0.12840(9) 0.0272(5) Uani 1 1 d . . . H10 H 0.6306 -0.0964 -0.1336 0.033 Uiso 1 1 calc R . . C22 C 0.7527(2) 0.4705(2) 0.24685(9) 0.0255(5) Uani 1 1 d . . . H22 H 0.7448 0.4582 0.2879 0.031 Uiso 1 1 calc R . . C28 C 0.1898(2) 0.4844(2) 0.14520(10) 0.0314(5) Uani 1 1 d . . . H28 H 0.1109 0.4538 0.1508 0.038 Uiso 1 1 calc R . . C9 C 0.4607(2) -0.0122(2) -0.17650(10) 0.0286(5) Uani 1 1 d . . . H9 H 0.4506 -0.0587 -0.2143 0.034 Uiso 1 1 calc R . . C30 C 1.0093(2) 0.7246(2) 0.27506(10) 0.0339(6) Uani 1 1 d . . . H30A H 1.0742 0.6715 0.2622 0.051 Uiso 1 1 calc R . . H30B H 1.0469 0.7715 0.3134 0.051 Uiso 1 1 calc R . . H30C H 0.9740 0.7899 0.2430 0.051 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 O1 0.0204(8) 0.0359(9) 0.0283(8) 0.0001(6) 0.0065(6) -0.0024(6) O4 0.0286(8) 0.0311(9) 0.0262(8) -0.0054(6) 0.0063(6) -0.0097(6) O2 0.0261(9) 0.0503(11) 0.0313(9) -0.0049(7) 0.0023(7) 0.0147(7) N1 0.0260(10) 0.0297(11) 0.0271(9) -0.0025(8) 0.0004(8) 0.0032(8) C4 0.0210(10) 0.0199(11) 0.0212(10) 0.0026(8) 0.0068(8) -0.0005(8) O3 0.0360(10) 0.0354(10) 0.0480(10) 0.0125(8) 0.0051(8) 0.0015(7) C2 0.0209(10) 0.0191(11) 0.0228(10) 0.0008(8) 0.0065(8) -0.0004(8) C19 0.0231(11) 0.0244(11) 0.0199(10) 0.0014(8) 0.0073(8) 0.0030(8) C24 0.0197(10) 0.0217(11) 0.0203(10) 0.0018(8) 0.0029(8) 0.0016(8) C12 0.0176(10) 0.0238(11) 0.0195(10) -0.0041(8) 0.0051(8) -0.0003(8) C1 0.0215(11) 0.0219(11) 0.0248(10) 0.0034(8) 0.0051(8) -0.0019(8) C16 0.0227(11) 0.0234(11) 0.0200(10) -0.0045(8) 0.0011(8) 0.0037(8) C17 0.0220(11) 0.0252(12) 0.0224(10) -0.0027(8) 0.0046(8) -0.0011(8) C3 0.0231(11) 0.0166(10) 0.0214(10) 0.0039(7) 0.0060(8) 0.0009(8) C18 0.0184(10) 0.0198(11) 0.0213(10) 0.0000(8) 0.0057(8) 0.0032(8) C20 0.0185(10) 0.0222(11) 0.0263(11) 0.0008(8) 0.0056(8) 0.0006(8) C23 0.0215(11) 0.0245(11) 0.0258(11) 0.0028(8) 0.0068(8) -0.0020(8) C13 0.0237(11) 0.0260(12) 0.0239(10) 0.0010(8) 0.0068(8) 0.0008(8) C14 0.0258(12) 0.0314(13) 0.0280(11) -0.0018(9) 0.0099(9) -0.0049(9) C6 0.0226(11) 0.0175(11) 0.0235(10) 0.0009(8) 0.0072(8) -0.0049(8) C21 0.0210(10) 0.0216(11) 0.0234(10) -0.0029(8) 0.0036(8) 0.0022(8) C27 0.0316(12) 0.0322(13) 0.0304(12) 0.0022(9) 0.0155(10) 0.0067(9) C11 0.0241(11) 0.0250(12) 0.0233(10) 0.0015(8) 0.0065(8) -0.0031(8) C29 0.0241(11) 0.0266(12) 0.0306(12) -0.0016(9) 0.0083(9) -0.0028(8) C8 0.0279(12) 0.0334(13) 0.0259(11) 0.0002(9) 0.0000(9) -0.0051(9) C7 0.0227(11) 0.0248(12) 0.0278(11) 0.0007(8) 0.0048(9) -0.0019(8) C5 0.0207(10) 0.0189(11) 0.0237(10) 0.0020(8) 0.0063(8) 0.0019(8) C26 0.0286(12) 0.0233(12) 0.0258(11) -0.0009(8) 0.0087(9) 0.0020(9) C25 0.0208(10) 0.0231(11) 0.0267(10) 0.0021(8) 0.0052(8) 0.0014(8) C15 0.0170(10) 0.0354(13) 0.0266(11) -0.0079(9) 0.0059(8) -0.0014(9) C10 0.0330(12) 0.0207(11) 0.0302(11) -0.0012(9) 0.0122(9) -0.0025(9) C22 0.0253(11) 0.0313(13) 0.0209(10) 0.0009(8) 0.0073(8) 0.0002(9) C28 0.0242(12) 0.0363(14) 0.0379(12) 0.0013(10) 0.0162(9) 0.0029(9) C9 0.0343(13) 0.0286(13) 0.0233(11) -0.0049(9) 0.0076(9) -0.0073(9) C30 0.0321(13) 0.0385(14) 0.0308(12) -0.0049(10) 0.0069(10) -0.0154(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 O1 C1 1.223(2) . ? O4 C21 1.371(2) . ? O4 C30 1.432(2) . ? O2 N1 1.228(2) . ? N1 O3 1.230(2) . ? N1 C16 1.477(3) . ? C4 C5 1.359(3) . ? C4 C12 1.487(3) . ? C4 C3 1.512(3) . ? C2 C3 1.353(3) . ? C2 C24 1.477(3) . ? C2 C1 1.501(3) . ? C19 C18 1.388(3) . ? C19 C20 1.396(3) . ? C19 H19 0.9300 . ? C24 C25 1.396(3) . ? C24 C29 1.397(3) . ? C12 C17 1.392(3) . ? C12 C13 1.400(3) . ? C1 C5 1.519(3) . ? C16 C15 1.381(3) . ? C16 C17 1.386(3) . ? C17 H17 0.9300 . ? C3 C18 1.480(3) . ? C18 C23 1.407(3) . ? C20 C21 1.390(3) . ? C20 H20 0.9300 . ? C23 C22 1.375(3) . ? C23 H23 0.9300 . ? C13 C14 1.388(3) . ? C13 H13 0.9300 . ? C14 C15 1.377(3) . ? C14 H14 0.9300 . ? C6 C11 1.400(3) . ? C6 C7 1.409(3) . ? C6 C5 1.466(3) . ? C21 C22 1.396(3) . ? C27 C28 1.382(3) . ? C27 C26 1.390(3) . ? C27 H27 0.9300 . ? C11 C10 1.384(3) . ? C11 H11 0.9300 . ? C29 C28 1.383(3) . ? C29 H29 0.9300 . ? C8 C9 1.380(3) . ? C8 C7 1.386(3) . ? C8 H8 0.9300 . ? C7 H7 0.9300 . ? C26 C25 1.389(3) . ? C26 H26 0.9300 . ? C25 H25 0.9300 . ? C15 H15 0.9300 . ? C10 C9 1.385(3) . ? C10 H10 0.9300 . ? C22 H22 0.9300 . ? C28 H28 0.9300 . ? C9 H9 0.9300 . ? 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 C21 O4 C30 117.40(16) . . ? O2 N1 O3 123.83(19) . . ? O2 N1 C16 118.12(18) . . ? O3 N1 C16 118.04(18) . . ? C5 C4 C12 128.62(18) . . ? C5 C4 C3 110.17(17) . . ? C12 C4 C3 121.18(16) . . ? C3 C2 C24 129.85(18) . . ? C3 C2 C1 106.32(17) . . ? C24 C2 C1 123.41(17) . . ? C18 C19 C20 121.83(18) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C25 C24 C29 118.09(19) . . ? C25 C24 C2 120.01(18) . . ? C29 C24 C2 121.81(18) . . ? C17 C12 C13 118.78(19) . . ? C17 C12 C4 119.79(18) . . ? C13 C12 C4 121.41(18) . . ? O1 C1 C2 125.44(19) . . ? O1 C1 C5 126.56(19) . . ? C2 C1 C5 108.00(16) . . ? C15 C16 C17 122.93(19) . . ? C15 C16 N1 118.31(18) . . ? C17 C16 N1 118.75(18) . . ? C16 C17 C12 118.73(19) . . ? C16 C17 H17 120.6 . . ? C12 C17 H17 120.6 . . ? C2 C3 C18 125.57(17) . . ? C2 C3 C4 110.02(16) . . ? C18 C3 C4 124.41(17) . . ? C19 C18 C23 117.78(17) . . ? C19 C18 C3 122.36(17) . . ? C23 C18 C3 119.46(17) . . ? C21 C20 C19 119.07(19) . . ? C21 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? C22 C23 C18 121.12(19) . . ? C22 C23 H23 119.4 . . ? C18 C23 H23 119.4 . . ? C14 C13 C12 120.93(19) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C15 C14 C13 120.5(2) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C11 C6 C7 117.38(18) . . ? C11 C6 C5 122.47(18) . . ? C7 C6 C5 120.11(18) . . ? O4 C21 C20 124.60(18) . . ? O4 C21 C22 115.45(17) . . ? C20 C21 C22 119.95(18) . . ? C28 C27 C26 119.6(2) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C10 C11 C6 121.21(19) . . ? C10 C11 H11 119.4 . . ? C6 C11 H11 119.4 . . ? C28 C29 C24 120.8(2) . . ? C28 C29 H29 119.6 . . ? C24 C29 H29 119.6 . . ? C9 C8 C7 120.8(2) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C7 C6 120.8(2) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C4 C5 C6 130.79(18) . . ? C4 C5 C1 105.49(17) . . ? C6 C5 C1 123.69(17) . . ? C25 C26 C27 119.8(2) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C26 C25 C24 121.10(19) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C14 C15 C16 118.14(19) . . ? C14 C15 H15 120.9 . . ? C16 C15 H15 120.9 . . ? C11 C10 C9 120.6(2) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C23 C22 C21 120.17(18) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C27 C28 C29 120.5(2) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C8 C9 C10 119.2(2) . . ? C8 C9 H9 120.4 . . ? C10 C9 H9 120.4 . . ? O4 C30 H30A 109.5 . . ? O4 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O4 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? 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 C3 C2 C24 C25 35.5(3) . . . . ? C1 C2 C24 C25 -136.0(2) . . . . ? C3 C2 C24 C29 -148.0(2) . . . . ? C1 C2 C24 C29 40.5(3) . . . . ? C5 C4 C12 C17 -91.9(3) . . . . ? C3 C4 C12 C17 85.7(2) . . . . ? C5 C4 C12 C13 89.9(3) . . . . ? C3 C4 C12 C13 -92.5(2) . . . . ? C3 C2 C1 O1 179.67(19) . . . . ? C24 C2 C1 O1 -7.2(3) . . . . ? C3 C2 C1 C5 0.1(2) . . . . ? C24 C2 C1 C5 173.25(17) . . . . ? O2 N1 C16 C15 2.0(3) . . . . ? O3 N1 C16 C15 -177.09(18) . . . . ? O2 N1 C16 C17 -179.37(17) . . . . ? O3 N1 C16 C17 1.5(3) . . . . ? C15 C16 C17 C12 0.7(3) . . . . ? N1 C16 C17 C12 -177.83(17) . . . . ? C13 C12 C17 C16 -0.9(3) . . . . ? C4 C12 C17 C16 -179.24(17) . . . . ? C24 C2 C3 C18 7.3(3) . . . . ? C1 C2 C3 C18 179.82(18) . . . . ? C24 C2 C3 C4 -172.65(19) . . . . ? C1 C2 C3 C4 -0.1(2) . . . . ? C5 C4 C3 C2 0.1(2) . . . . ? C12 C4 C3 C2 -177.98(17) . . . . ? C5 C4 C3 C18 -179.86(18) . . . . ? C12 C4 C3 C18 2.1(3) . . . . ? C20 C19 C18 C23 -2.6(3) . . . . ? C20 C19 C18 C3 170.19(18) . . . . ? C2 C3 C18 C19 -123.0(2) . . . . ? C4 C3 C18 C19 56.9(3) . . . . ? C2 C3 C18 C23 49.6(3) . . . . ? C4 C3 C18 C23 -130.5(2) . . . . ? C18 C19 C20 C21 0.8(3) . . . . ? C19 C18 C23 C22 1.8(3) . . . . ? C3 C18 C23 C22 -171.22(18) . . . . ? C17 C12 C13 C14 0.3(3) . . . . ? C4 C12 C13 C14 178.59(18) . . . . ? C12 C13 C14 C15 0.6(3) . . . . ? C30 O4 C21 C20 -5.7(3) . . . . ? C30 O4 C21 C22 175.21(18) . . . . ? C19 C20 C21 O4 -177.10(18) . . . . ? C19 C20 C21 C22 1.9(3) . . . . ? C7 C6 C11 C10 1.1(3) . . . . ? C5 C6 C11 C10 -176.35(19) . . . . ? C25 C24 C29 C28 1.7(3) . . . . ? C2 C24 C29 C28 -174.84(19) . . . . ? C9 C8 C7 C6 0.6(3) . . . . ? C11 C6 C7 C8 -1.7(3) . . . . ? C5 C6 C7 C8 175.83(19) . . . . ? C12 C4 C5 C6 -3.9(4) . . . . ? C3 C4 C5 C6 178.2(2) . . . . ? C12 C4 C5 C1 177.86(18) . . . . ? C3 C4 C5 C1 0.0(2) . . . . ? C11 C6 C5 C4 27.1(3) . . . . ? C7 C6 C5 C4 -150.3(2) . . . . ? C11 C6 C5 C1 -154.98(19) . . . . ? C7 C6 C5 C1 27.7(3) . . . . ? O1 C1 C5 C4 -179.6(2) . . . . ? C2 C1 C5 C4 -0.1(2) . . . . ? O1 C1 C5 C6 2.0(3) . . . . ? C2 C1 C5 C6 -178.45(18) . . . . ? C28 C27 C26 C25 1.2(3) . . . . ? C27 C26 C25 C24 0.5(3) . . . . ? C29 C24 C25 C26 -1.9(3) . . . . ? C2 C24 C25 C26 174.69(17) . . . . ? C13 C14 C15 C16 -0.8(3) . . . . ? C17 C16 C15 C14 0.2(3) . . . . ? N1 C16 C15 C14 178.71(17) . . . . ? C6 C11 C10 C9 0.6(3) . . . . ? C18 C23 C22 C21 0.8(3) . . . . ? O4 C21 C22 C23 176.39(17) . . . . ? C20 C21 C22 C23 -2.7(3) . . . . ? C26 C27 C28 C29 -1.4(3) . . . . ? C24 C29 C28 C27 -0.1(3) . . . . ? C7 C8 C9 C10 1.2(3) . . . . ? C11 C10 C9 C8 -1.8(3) . . . . ? #===END