# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full Org.Biomol.Chem. _journal_coden_cambridge 0177 #TrackingRef 'rc52e-edited.cif' _publ_contact_author_name 'Rajadurai Chandrasekar' _publ_contact_author_address ;School of Chemistry, University of Hyderabad, Central University Post, Gachi Bowli, Hyderabad 500046, India Fax +91(40)23134824; E-mail: rcsc@uohyd.ernet.in; E-mail: chandrasekar100@yahoo.com ; _publ_contact_author_email rcsc@uohyd.ernet.in _publ_contact_author_phone +91-40-23134824 _publ_contact_author_fax +91(40)23134824 loop_ _publ_author_name _publ_author_address R.Chandrasekar ;School of Chemistry, University of Hyderabad, Central University Post, Gachi Bowli, Hyderabad 500046, India Fax +91(40)23134824; E-mail:ch08ph38@uohyd.ernet.in; E-mail: pramitibhu@gmail.com ; P.Hui ;School of Chemistry, University of Hyderabad, Central University Post, Gachi Bowli, Hyderabad 500046, India Fax +91(40)23134824; E-mail:rcsc@uohyd.ernet.in; E-mail: chandrasekar100@yahoo.com ; K.Arif '' data_rc52e _database_code_depnum_ccdc_archive 'CCDC 768145' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H24 N7 O2' _chemical_formula_sum 'C24 H24 N7 O2' _chemical_formula_weight 442.50 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' O O 0.0106 0.0060 '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 14.584(2) _cell_length_b 10.5609(14) _cell_length_c 15.240(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.665(2) _cell_angle_gamma 90.00 _cell_volume 2210.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4918 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 26.03 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.330 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9686 _exptl_absorpt_correction_T_max 0.9859 _exptl_absorpt_process_details 'Bruker AXS SADABS program' _exptl_special_details ; Sheldrick, G.M.,(2003),University of gottingen,Germany The values quoted are generated by SHELX based on crystal size and the corrections are not significant for small crystals composed of light atoms. ; _diffrn_ambient_temperature 100(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 ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22106 _diffrn_reflns_av_R_equivalents 0.0980 _diffrn_reflns_av_sigmaI/netI 0.0811 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 26.04 _reflns_number_total 4347 _reflns_number_gt 2831 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.8464P] 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 4347 _refine_ls_number_parameters 302 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.1542 _refine_ls_wR_factor_gt 0.1373 _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 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 N2 N 1.10477(16) 0.6268(2) 0.04265(15) 0.0208(5) Uani 1 1 d . . . O2 O 0.75278(15) 1.18498(19) 0.12217(15) 0.0352(5) Uani 1 1 d . . . N5 N 0.87626(16) 1.0436(2) -0.18085(15) 0.0238(5) Uani 1 1 d . . . N1 N 1.02245(16) 0.7897(2) -0.05280(15) 0.0210(5) Uani 1 1 d . . . N4 N 0.94710(16) 0.9533(2) -0.15124(15) 0.0204(5) Uani 1 1 d . . . N3 N 1.11082(17) 0.5346(2) 0.10618(16) 0.0277(6) Uani 1 1 d . . . N6 N 0.67059(16) 1.1564(2) 0.12853(15) 0.0228(5) Uani 1 1 d . . . C14 C 1.0117(2) 0.9596(3) -0.19790(18) 0.0224(6) Uani 1 1 d . . . H14 H 1.0665 0.9064 -0.1891 0.027 Uiso 1 1 calc R . . C11 C 0.7943(2) 0.7006(3) 0.13532(19) 0.0242(6) Uani 1 1 d . . . H11 H 0.8301 0.6247 0.1378 0.029 Uiso 1 1 calc R . . C1 C 1.02626(19) 0.7130(3) 0.01801(18) 0.0211(6) Uani 1 1 d . . . C4 C 0.8777(2) 0.8806(3) -0.03622(18) 0.0213(6) Uani 1 1 d . . . H4 H 0.8260 0.9400 -0.0580 0.026 Uiso 1 1 calc R . . C6 C 0.81091(19) 0.8054(3) 0.08670(17) 0.0202(6) Uani 1 1 d . . . C2 C 0.96101(19) 0.7145(3) 0.06570(18) 0.0205(6) Uani 1 1 d . . . H2 H 0.9685 0.6584 0.1164 0.025 Uiso 1 1 calc R . . C7 C 0.75883(19) 0.9164(3) 0.08591(18) 0.0207(6) Uani 1 1 d . . . H7 H 0.7708 0.9891 0.0547 0.025 Uiso 1 1 calc R . . C5 C 0.94908(19) 0.8711(3) -0.07703(17) 0.0201(6) Uani 1 1 d . . . C15 C 1.1789(2) 0.6197(3) 0.00751(19) 0.0249(7) Uani 1 1 d . . . H15 H 1.1896 0.6740 -0.0378 0.030 Uiso 1 1 calc R . . C18 C 0.6368(2) 1.0397(3) 0.13165(19) 0.0244(6) Uani 1 1 d . . . C3 C 0.88427(19) 0.7997(2) 0.03817(17) 0.0190(6) Uani 1 1 d . . . N7 N 0.54794(18) 1.0497(2) 0.14066(19) 0.0343(7) Uani 1 1 d . . . C16 C 1.2347(2) 0.5195(3) 0.05004(19) 0.0267(7) Uani 1 1 d . . . H16 H 1.2921 0.4893 0.0408 0.032 Uiso 1 1 calc R . . C8 C 0.6894(2) 0.9220(3) 0.13024(19) 0.0234(6) Uani 1 1 d . . . C10 C 0.7260(2) 0.7068(3) 0.1798(2) 0.0266(7) Uani 1 1 d . . . H10 H 0.7158 0.6352 0.2131 0.032 Uiso 1 1 calc R . . C13 C 0.9828(2) 1.0567(3) -0.25957(18) 0.0232(6) Uani 1 1 d . . . H13 H 1.0129 1.0852 -0.3024 0.028 Uiso 1 1 calc R . . C12 C 0.8994(2) 1.1055(3) -0.24645(18) 0.0238(6) Uani 1 1 d . . . H12 H 0.8633 1.1751 -0.2805 0.029 Uiso 1 1 calc R . . C17 C 1.1896(2) 0.4705(3) 0.11022(19) 0.0283(7) Uani 1 1 d . . . H17 H 1.2130 0.3993 0.1495 0.034 Uiso 1 1 calc R . . C19 C 0.5952(2) 1.2558(3) 0.1229(2) 0.0282(7) Uani 1 1 d . . . C9 C 0.6724(2) 0.8155(3) 0.1766(2) 0.0272(7) Uani 1 1 d . . . H9 H 0.6242 0.8176 0.2058 0.033 Uiso 1 1 calc R . . C20 C 0.5275(2) 1.1822(3) 0.1635(2) 0.0285(7) Uani 1 1 d . . . C23 C 0.6419(2) 1.3722(3) 0.1773(3) 0.0450(9) Uani 1 1 d . . . H23A H 0.6802 1.3479 0.2412 0.068 Uiso 1 1 calc R . . H23B H 0.5911 1.4323 0.1784 0.068 Uiso 1 1 calc R . . H23C H 0.6846 1.4119 0.1475 0.068 Uiso 1 1 calc R . . C21 C 0.4202(2) 1.2126(3) 0.1200(2) 0.0384(8) Uani 1 1 d . . . H21A H 0.4006 1.2042 0.0521 0.058 Uiso 1 1 calc R . . H21B H 0.4082 1.2995 0.1359 0.058 Uiso 1 1 calc R . . H21C H 0.3822 1.1537 0.1438 0.058 Uiso 1 1 calc R . . C24 C 0.5491(3) 1.2878(4) 0.0190(2) 0.0485(10) Uani 1 1 d . . . H24A H 0.5997 1.3180 -0.0050 0.073 Uiso 1 1 calc R . . H24B H 0.4999 1.3541 0.0110 0.073 Uiso 1 1 calc R . . H24C H 0.5184 1.2119 -0.0153 0.073 Uiso 1 1 calc R . . C22 C 0.5584(2) 1.1870(3) 0.2697(2) 0.0426(9) Uani 1 1 d . . . H22A H 0.5213 1.1243 0.2913 0.064 Uiso 1 1 calc R . . H22B H 0.5458 1.2718 0.2892 0.064 Uiso 1 1 calc R . . H22C H 0.6281 1.1681 0.2967 0.064 Uiso 1 1 calc R . . O4 O 0.48963(19) 0.9598(2) 0.1398(2) 0.0677(9) 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 N2 0.0215(13) 0.0227(13) 0.0187(12) 0.0024(10) 0.0075(10) 0.0033(10) O2 0.0335(13) 0.0270(12) 0.0498(14) -0.0034(10) 0.0201(11) -0.0042(10) N5 0.0247(13) 0.0230(13) 0.0238(12) 0.0008(11) 0.0082(10) 0.0030(10) N1 0.0230(13) 0.0224(13) 0.0191(12) -0.0011(10) 0.0089(10) 0.0013(10) N4 0.0227(13) 0.0191(13) 0.0202(11) -0.0007(10) 0.0082(10) 0.0030(10) N3 0.0309(14) 0.0288(14) 0.0245(13) 0.0076(11) 0.0107(11) 0.0045(11) N6 0.0196(13) 0.0212(13) 0.0282(13) -0.0033(10) 0.0086(10) -0.0021(10) C14 0.0238(15) 0.0258(16) 0.0201(14) -0.0052(12) 0.0105(12) -0.0017(12) C11 0.0280(16) 0.0197(15) 0.0265(15) -0.0034(12) 0.0115(13) 0.0017(12) C1 0.0228(15) 0.0206(15) 0.0193(14) -0.0051(12) 0.0064(12) -0.0016(12) C4 0.0222(15) 0.0204(15) 0.0221(14) -0.0029(12) 0.0087(12) 0.0009(12) C6 0.0209(14) 0.0241(16) 0.0157(13) -0.0029(11) 0.0062(11) 0.0000(12) C2 0.0253(15) 0.0194(15) 0.0183(14) -0.0016(12) 0.0093(12) -0.0002(12) C7 0.0229(15) 0.0194(15) 0.0212(14) -0.0037(12) 0.0093(12) -0.0023(12) C5 0.0242(15) 0.0200(15) 0.0152(13) -0.0015(11) 0.0055(11) -0.0039(12) C15 0.0240(15) 0.0290(17) 0.0233(15) -0.0012(13) 0.0099(12) 0.0027(13) C18 0.0266(16) 0.0244(16) 0.0250(15) -0.0062(13) 0.0123(12) -0.0035(13) C3 0.0232(15) 0.0186(15) 0.0168(13) -0.0084(11) 0.0086(11) -0.0065(12) N7 0.0320(15) 0.0224(14) 0.0571(18) -0.0109(13) 0.0265(13) -0.0069(12) C16 0.0234(15) 0.0284(17) 0.0278(15) -0.0032(13) 0.0078(12) 0.0056(13) C8 0.0244(16) 0.0198(15) 0.0266(15) -0.0072(12) 0.0096(12) -0.0039(12) C10 0.0317(17) 0.0215(16) 0.0327(16) -0.0017(13) 0.0188(14) -0.0058(13) C13 0.0310(16) 0.0245(16) 0.0147(13) -0.0001(12) 0.0085(12) -0.0034(13) C12 0.0291(16) 0.0197(15) 0.0194(14) 0.0022(12) 0.0040(12) -0.0001(12) C17 0.0316(17) 0.0236(16) 0.0265(16) 0.0058(13) 0.0056(13) 0.0072(13) C19 0.0281(17) 0.0229(16) 0.0340(17) -0.0023(13) 0.0111(13) 0.0050(13) C9 0.0296(16) 0.0280(17) 0.0304(16) -0.0064(13) 0.0187(13) -0.0030(13) C20 0.0309(17) 0.0251(17) 0.0329(17) -0.0084(13) 0.0154(14) 0.0010(13) C23 0.0343(19) 0.0236(18) 0.080(3) -0.0143(18) 0.0224(18) 0.0021(15) C21 0.0313(18) 0.041(2) 0.044(2) -0.0112(16) 0.0150(15) 0.0006(15) C24 0.045(2) 0.057(2) 0.047(2) 0.0208(19) 0.0206(18) 0.0195(18) C22 0.044(2) 0.054(2) 0.0342(18) 0.0024(17) 0.0195(16) 0.0198(18) O4 0.0569(17) 0.0296(14) 0.140(3) -0.0124(16) 0.0634(18) -0.0108(13) _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 N2 N3 1.355(3) . ? N2 C15 1.361(3) . ? N2 C1 1.411(3) . ? O2 N6 1.271(3) . ? N5 C12 1.330(3) . ? N5 N4 1.367(3) . ? N1 C5 1.325(3) . ? N1 C1 1.335(3) . ? N4 C14 1.359(3) . ? N4 C5 1.418(3) . ? N3 C17 1.317(4) . ? N6 C18 1.334(4) . ? N6 C19 1.502(4) . ? C14 C13 1.358(4) . ? C14 H14 0.9500 . ? C11 C10 1.381(4) . ? C11 C6 1.398(4) . ? C11 H11 0.9500 . ? C1 C2 1.378(4) . ? C4 C5 1.385(4) . ? C4 C3 1.397(4) . ? C4 H4 0.9500 . ? C6 C7 1.394(4) . ? C6 C3 1.493(4) . ? C2 C3 1.386(4) . ? C2 H2 0.9500 . ? C7 C8 1.395(4) . ? C7 H7 0.9500 . ? C15 C16 1.359(4) . ? C15 H15 0.9500 . ? C18 N7 1.353(3) . ? C18 C8 1.464(4) . ? N7 O4 1.272(3) . ? N7 C20 1.496(4) . ? C16 C17 1.395(4) . ? C16 H16 0.9500 . ? C8 C9 1.394(4) . ? C10 C9 1.380(4) . ? C10 H10 0.9500 . ? C13 C12 1.395(4) . ? C13 H13 0.9500 . ? C12 H12 0.9500 . ? C17 H17 0.9500 . ? C19 C23 1.511(4) . ? C19 C24 1.535(4) . ? C19 C20 1.540(4) . ? C9 H9 0.9500 . ? C20 C21 1.515(4) . ? C20 C22 1.527(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? 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 N3 N2 C15 111.9(2) . . ? N3 N2 C1 120.4(2) . . ? C15 N2 C1 127.7(2) . . ? C12 N5 N4 103.7(2) . . ? C5 N1 C1 115.4(2) . . ? C14 N4 N5 111.9(2) . . ? C14 N4 C5 128.0(2) . . ? N5 N4 C5 120.1(2) . . ? C17 N3 N2 104.4(2) . . ? O2 N6 C18 126.2(2) . . ? O2 N6 C19 121.4(2) . . ? C18 N6 C19 112.1(2) . . ? C13 C14 N4 106.9(2) . . ? C13 C14 H14 126.5 . . ? N4 C14 H14 126.5 . . ? C10 C11 C6 120.3(3) . . ? C10 C11 H11 119.9 . . ? C6 C11 H11 119.9 . . ? N1 C1 C2 124.8(3) . . ? N1 C1 N2 114.6(2) . . ? C2 C1 N2 120.7(2) . . ? C5 C4 C3 117.6(2) . . ? C5 C4 H4 121.2 . . ? C3 C4 H4 121.2 . . ? C7 C6 C11 118.6(2) . . ? C7 C6 C3 120.6(2) . . ? C11 C6 C3 120.8(2) . . ? C1 C2 C3 118.6(3) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C6 C7 C8 120.9(3) . . ? C6 C7 H7 119.5 . . ? C8 C7 H7 119.5 . . ? N1 C5 C4 125.5(2) . . ? N1 C5 N4 114.7(2) . . ? C4 C5 N4 119.8(2) . . ? C16 C15 N2 106.4(2) . . ? C16 C15 H15 126.8 . . ? N2 C15 H15 126.8 . . ? N6 C18 N7 108.0(2) . . ? N6 C18 C8 125.6(2) . . ? N7 C18 C8 126.3(3) . . ? C2 C3 C4 118.1(2) . . ? C2 C3 C6 121.1(2) . . ? C4 C3 C6 120.8(2) . . ? O4 N7 C18 127.0(3) . . ? O4 N7 C20 121.0(2) . . ? C18 N7 C20 111.7(2) . . ? C15 C16 C17 105.3(3) . . ? C15 C16 H16 127.4 . . ? C17 C16 H16 127.4 . . ? C9 C8 C7 119.5(3) . . ? C9 C8 C18 119.6(2) . . ? C7 C8 C18 120.8(3) . . ? C9 C10 C11 121.1(3) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C14 C13 C12 105.2(2) . . ? C14 C13 H13 127.4 . . ? C12 C13 H13 127.4 . . ? N5 C12 C13 112.3(2) . . ? N5 C12 H12 123.8 . . ? C13 C12 H12 123.8 . . ? N3 C17 C16 112.1(3) . . ? N3 C17 H17 124.0 . . ? C16 C17 H17 124.0 . . ? N6 C19 C23 110.6(2) . . ? N6 C19 C24 105.7(2) . . ? C23 C19 C24 110.3(3) . . ? N6 C19 C20 100.4(2) . . ? C23 C19 C20 114.9(3) . . ? C24 C19 C20 114.1(3) . . ? C10 C9 C8 119.6(3) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? N7 C20 C21 110.7(2) . . ? N7 C20 C22 105.5(3) . . ? C21 C20 C22 110.5(2) . . ? N7 C20 C19 100.0(2) . . ? C21 C20 C19 115.1(3) . . ? C22 C20 C19 114.1(3) . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.04 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.321 _refine_diff_density_min -0.332 _refine_diff_density_rms 0.057