# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 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_1c _database_code_depnum_ccdc_archive 'CCDC 867509' #TrackingRef 'web_deposit_cif_file_0_RezaKia_1329509004.1c.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H28.71 Cl3.29 N4 O8' _chemical_formula_sum 'C38 H28.71 Cl3.29 N4 O8' _chemical_formula_weight 785.99 _chemical_compound_source 'Synthesized by the authors' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.363(5) _cell_length_b 9.591(5) _cell_length_c 15.551(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 119.839(5) _cell_angle_gamma 90.000(5) _cell_volume 3799(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2545 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1619 _exptl_absorpt_coefficient_mu 0.318 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.9880 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'MULABS (Blessing, 1995) in PLATON (Spek, 2009)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Platform diffractometer, equipped with a Bruker SMART 2K Charged-Coupled Device (CCD) Area Detector using the program SMART and normal focus sealed tube source graphite monochromated Cu-K\a radiation. The crystal-to-detector distance was 4.908 cm, and the data collection was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 9.0 degree scan in 30 frames over four different parts of the reciprocal space (120 frames total). One complete sphere of data was collected, to better than 0.8\%A resolution. Upon completion of the data collection, the first 101 frames were recollected in order to improve the decay correction analysis. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2T Image Plate diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean '0.15 mm' _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 12034 _diffrn_reflns_av_R_equivalents 0.092 _diffrn_reflns_av_sigmaI/netI 0.3516 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 29.33 _reflns_number_total 5004 _reflns_number_gt 884 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area 1.52 (Stoe & Cie GmbH, 2009)' _computing_cell_refinement 'X-Area 1.52' _computing_data_reduction 'X-Area 1.52' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 'SHELXTL, PLATON (Spek, 2009)' _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^)+(0.0858P)^2^] 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 5004 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2934 _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.2158 _refine_ls_wR_factor_gt 0.1605 _refine_ls_goodness_of_fit_ref 0.644 _refine_ls_restrained_S_all 0.644 _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 Cl1 Cl 0.04324(9) 0.1609(3) 0.39245(18) 0.1340(9) Uani 1 1 d . . . N2 N 0.09964(15) 0.2253(5) 0.8688(4) 0.0526(12) Uani 1 1 d . . . C3 C 0.17416(16) 0.1364(6) 0.9943(4) 0.0448(15) Uani 1 1 d . . . O4 O 0.22863(12) -0.0197(5) 1.1166(3) 0.0634(12) Uani 1 1 d . . . O5 O 0.25905(14) 0.0286(4) 0.9746(3) 0.0725(13) Uani 1 1 d . . . N1 N 0.12915(16) 0.2110(5) 0.9671(4) 0.0594(14) Uani 1 1 d . . . C29 C 0.11071(17) 0.2714(6) 1.0317(4) 0.0458(14) Uani 1 1 d . A . C8 C 0.10624(19) 0.1588(6) 0.7266(5) 0.0538(16) Uani 1 1 d . . . C9 C 0.17240(17) 0.1011(6) 0.9074(5) 0.0511(15) Uani 1 1 d . . . C10 C 0.0666(2) 0.1633(6) 0.5208(4) 0.0551(16) Uani 1 1 d . . . C11 C 0.12617(16) 0.1571(6) 0.8322(4) 0.0426(14) Uani 1 1 d . . . C12 C 0.21684(19) 0.1143(8) 1.0977(5) 0.0550(17) Uani 1 1 d . . . C13 C 0.2113(2) 0.0107(7) 0.8996(5) 0.0555(16) Uani 1 1 d . . . O1 O 0.23889(14) 0.2048(5) 1.1566(3) 0.0835(15) Uani 1 1 d . . . Cl2 Cl 0.05568(15) 0.4673(5) 1.2266(3) 0.143(2) Uani 0.648(8) 1 d P A 1 C16 C 0.0684(2) 0.4554(6) 1.0671(6) 0.0667(19) Uani 1 1 d . A . H16A H 0.0520 0.5420 1.0511 0.080 Uiso 1 1 calc R . . C17 C 0.08434(19) 0.3974(6) 1.0051(5) 0.0587(17) Uani 1 1 d . . . H17A H 0.0775 0.4420 0.9467 0.070 Uiso 1 1 calc R . . C18 C 0.05264(18) 0.1483(6) 0.6580(5) 0.0621(18) Uani 1 1 d . . . H18A H 0.0293 0.1389 0.6816 0.075 Uiso 1 1 calc R . . C19 C 0.07604(19) 0.3897(7) 1.1514(5) 0.0559(16) Uani 1 1 d . . . H19A H 0.0644 0.4295 1.1916 0.067 Uiso 0.352(8) 1 calc PR A 2 O2 O 0.20080(16) -0.0657(6) 0.8334(4) 0.113(2) Uani 1 1 d . . . C21 C 0.11804(18) 0.2043(6) 1.1150(5) 0.0573(17) Uani 1 1 d . . . H21A H 0.1345 0.1178 1.1309 0.069 Uiso 1 1 calc R A . C22 C 0.1389(2) 0.1767(6) 0.6871(5) 0.0620(18) Uani 1 1 d . . . H22A H 0.1746 0.1886 0.7302 0.074 Uiso 1 1 calc R . . C23 C 0.1017(2) 0.2615(7) 1.1752(5) 0.0617(17) Uani 1 1 d . A . H23A H 0.1077 0.2149 1.2324 0.074 Uiso 1 1 calc R . . C24 C 0.1202(2) 0.1779(6) 0.5843(5) 0.0627(18) Uani 1 1 d . . . H24A H 0.1431 0.1880 0.5597 0.075 Uiso 1 1 calc R . . C25 C 0.03304(19) 0.1511(6) 0.5581(5) 0.0640(18) Uani 1 1 d . . . H25A H -0.0030 0.1448 0.5152 0.077 Uiso 1 1 calc R . . C26 C 0.2991(2) -0.0678(8) 0.9828(5) 0.100(3) Uani 1 1 d . . . H26A H 0.3321 -0.0441 1.0397 0.151 Uiso 1 1 calc R . . H26B H 0.3021 -0.0620 0.9242 0.151 Uiso 1 1 calc R . . H26C H 0.2895 -0.1610 0.9899 0.151 Uiso 1 1 calc R . . C27 C 0.2760(2) -0.0546(8) 1.2084(5) 0.090(2) Uani 1 1 d . . . H27A H 0.2804 -0.1540 1.2135 0.136 Uiso 1 1 calc R . . H27B H 0.2731 -0.0205 1.2636 0.136 Uiso 1 1 calc R . . H27C H 0.3058 -0.0123 1.2089 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 Cl1 0.1439(17) 0.158(2) 0.0911(18) 0.0099(18) 0.0517(13) 0.0038(17) N2 0.046(2) 0.048(3) 0.049(3) 0.005(3) 0.013(2) 0.007(2) C3 0.033(2) 0.039(4) 0.053(4) -0.001(3) 0.014(3) 0.005(2) O4 0.053(2) 0.059(3) 0.061(3) 0.010(2) 0.0157(19) 0.004(2) O5 0.046(2) 0.092(3) 0.073(3) 0.000(3) 0.024(2) 0.007(2) N1 0.055(3) 0.065(4) 0.056(4) 0.001(3) 0.025(3) 0.000(2) C29 0.040(3) 0.048(4) 0.049(4) 0.004(3) 0.022(3) -0.001(3) C8 0.044(3) 0.039(4) 0.074(5) -0.004(3) 0.025(3) 0.004(3) C9 0.044(3) 0.046(4) 0.057(4) -0.013(3) 0.021(3) -0.002(3) C10 0.060(3) 0.053(4) 0.044(4) -0.001(3) 0.020(3) 0.002(3) C11 0.034(2) 0.051(4) 0.032(4) -0.005(3) 0.008(2) 0.006(2) C12 0.043(3) 0.066(5) 0.055(5) -0.005(4) 0.024(3) -0.002(3) C13 0.073(4) 0.048(4) 0.043(4) -0.005(4) 0.026(3) 0.006(3) O1 0.062(2) 0.087(4) 0.072(4) -0.021(3) 0.011(2) 0.004(2) Cl2 0.174(4) 0.142(4) 0.145(4) -0.017(3) 0.102(3) -0.006(3) C16 0.062(3) 0.044(4) 0.093(6) 0.008(4) 0.037(4) 0.005(3) C17 0.059(3) 0.055(4) 0.065(5) 0.012(4) 0.033(3) 0.005(3) C18 0.045(3) 0.065(4) 0.068(5) -0.007(4) 0.022(3) -0.004(3) C19 0.053(3) 0.060(4) 0.056(4) -0.009(4) 0.028(3) -0.010(3) O2 0.088(3) 0.112(5) 0.094(4) -0.040(4) 0.011(3) 0.039(3) C21 0.045(3) 0.045(4) 0.071(5) 0.002(4) 0.020(3) 0.003(3) C22 0.050(3) 0.053(4) 0.073(5) 0.000(4) 0.023(3) 0.002(3) C23 0.058(3) 0.068(5) 0.050(4) 0.005(4) 0.021(3) -0.004(3) C24 0.068(4) 0.051(4) 0.083(6) 0.002(4) 0.049(4) -0.001(3) C25 0.045(3) 0.060(4) 0.070(5) -0.008(4) 0.016(3) -0.001(3) C26 0.065(4) 0.144(8) 0.100(6) 0.007(5) 0.047(4) 0.034(4) C27 0.083(4) 0.108(6) 0.055(5) 0.038(5) 0.015(3) 0.029(4) _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 Cl1 C10 1.758(6) . Y N2 N1 1.337(6) . Y N2 C11 1.343(6) . Y C3 C9 1.370(7) . Y C3 N1 1.371(6) . Y C3 C12 1.482(8) . Y O4 C12 1.325(7) . Y O4 C27 1.452(6) . Y O5 C13 1.315(6) . Y O5 C26 1.451(6) . Y N1 C29 1.476(7) . Y C29 C21 1.364(7) . Y C29 C17 1.382(7) . Y C8 C22 1.382(7) . Y C8 C18 1.398(7) . Y C8 C11 1.443(7) . Y C9 C11 1.386(6) . Y C9 C13 1.487(8) . Y C10 C25 1.374(7) . Y C10 C24 1.389(7) . Y C12 O1 1.192(7) . Y C13 O2 1.173(6) . Y Cl2 C19 1.724(7) . Y C16 C19 1.369(8) . Y C16 C17 1.381(8) . Y C16 H16A 0.9300 . Y C17 H17A 0.9300 . Y C18 C25 1.362(8) . Y C18 H18A 0.9300 . Y C19 C23 1.392(8) . Y C19 H19A 0.9300 . Y C21 C23 1.363(8) . Y C21 H21A 0.9300 . Y C22 C24 1.409(8) . Y C22 H22A 0.9300 . Y C23 H23A 0.9300 . Y C24 H24A 0.9300 . Y C25 H25A 0.9300 . Y C26 H26A 0.9600 . Y C26 H26B 0.9600 . Y C26 H26C 0.9600 . Y C27 H27A 0.9600 . Y C27 H27B 0.9600 . Y C27 H27C 0.9600 . Y 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 N1 N2 C11 104.6(4) . . Y C9 C3 N1 105.5(5) . . Y C9 C3 C12 129.2(4) . . Y N1 C3 C12 125.1(5) . . Y C12 O4 C27 117.3(5) . . Y C13 O5 C26 117.0(5) . . Y N2 N1 C3 112.6(5) . . Y N2 N1 C29 119.3(4) . . Y C3 N1 C29 128.2(5) . . Y C21 C29 C17 119.8(6) . . Y C21 C29 N1 121.5(5) . . Y C17 C29 N1 118.7(6) . . Y C22 C8 C18 115.9(7) . . Y C22 C8 C11 121.9(5) . . Y C18 C8 C11 122.2(5) . . Y C3 C9 C11 106.1(5) . . Y C3 C9 C13 124.9(5) . . Y C11 C9 C13 128.8(6) . . Y C25 C10 C24 120.4(6) . . Y C25 C10 Cl1 121.5(4) . . Y C24 C10 Cl1 118.1(5) . . Y N2 C11 C9 111.2(5) . . Y N2 C11 C8 119.1(5) . . Y C9 C11 C8 129.6(5) . . Y O1 C12 O4 123.6(6) . . Y O1 C12 C3 124.9(6) . . Y O4 C12 C3 111.5(6) . . Y O2 C13 O5 124.0(6) . . Y O2 C13 C9 124.0(6) . . Y O5 C13 C9 112.0(6) . . Y C19 C16 C17 122.2(6) . . Y C19 C16 H16A 118.9 . . Y C17 C16 H16A 118.9 . . Y C16 C17 C29 118.5(6) . . Y C16 C17 H17A 120.8 . . Y C29 C17 H17A 120.8 . . Y C25 C18 C8 123.0(6) . . Y C25 C18 H18A 118.5 . . Y C8 C18 H18A 118.5 . . Y C16 C19 C23 118.0(6) . . Y C16 C19 Cl2 120.2(6) . . Y C23 C19 Cl2 121.7(6) . . Y C16 C19 H19A 121.0 . . Y C23 C19 H19A 121.0 . . Y Cl2 C19 H19A 1.6 . . Y C23 C21 C29 121.3(6) . . Y C23 C21 H21A 119.4 . . Y C29 C21 H21A 119.4 . . Y C8 C22 C24 122.8(5) . . Y C8 C22 H22A 118.6 . . Y C24 C22 H22A 118.6 . . Y C21 C23 C19 120.2(6) . . Y C21 C23 H23A 119.9 . . Y C19 C23 H23A 119.9 . . Y C10 C24 C22 118.0(5) . . Y C10 C24 H24A 121.0 . . Y C22 C24 H24A 121.0 . . Y C18 C25 C10 119.9(5) . . Y C18 C25 H25A 120.0 . . Y C10 C25 H25A 120.0 . . Y O5 C26 H26A 109.5 . . Y O5 C26 H26B 109.5 . . Y H26A C26 H26B 109.5 . . Y O5 C26 H26C 109.5 . . Y H26A C26 H26C 109.5 . . Y H26B C26 H26C 109.5 . . Y O4 C27 H27A 109.5 . . Y O4 C27 H27B 109.5 . . Y H27A C27 H27B 109.5 . . Y O4 C27 H27C 109.5 . . Y H27A C27 H27C 109.5 . . Y H27B C27 H27C 109.5 . . Y 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 C11 N2 N1 C3 0.6(6) . . . . Y C11 N2 N1 C29 -178.5(4) . . . . Y C9 C3 N1 N2 -0.5(6) . . . . Y C12 C3 N1 N2 174.2(5) . . . . Y C9 C3 N1 C29 178.5(5) . . . . Y C12 C3 N1 C29 -6.9(9) . . . . Y N2 N1 C29 C21 141.8(5) . . . . Y C3 N1 C29 C21 -37.0(8) . . . . Y N2 N1 C29 C17 -36.6(7) . . . . Y C3 N1 C29 C17 144.5(5) . . . . Y N1 C3 C9 C11 0.2(6) . . . . Y C12 C3 C9 C11 -174.2(6) . . . . Y N1 C3 C9 C13 -175.4(5) . . . . Y C12 C3 C9 C13 10.3(10) . . . . Y N1 N2 C11 C9 -0.5(6) . . . . Y N1 N2 C11 C8 -176.6(5) . . . . Y C3 C9 C11 N2 0.2(6) . . . . Y C13 C9 C11 N2 175.5(6) . . . . Y C3 C9 C11 C8 175.8(6) . . . . Y C13 C9 C11 C8 -8.9(10) . . . . Y C22 C8 C11 N2 137.7(5) . . . . Y C18 C8 C11 N2 -39.6(8) . . . . Y C22 C8 C11 C9 -37.6(9) . . . . Y C18 C8 C11 C9 145.1(6) . . . . Y C27 O4 C12 O1 -9.7(8) . . . . Y C27 O4 C12 C3 168.8(5) . . . . Y C9 C3 C12 O1 119.8(7) . . . . Y N1 C3 C12 O1 -53.5(8) . . . . Y C9 C3 C12 O4 -58.7(8) . . . . Y N1 C3 C12 O4 128.0(6) . . . . Y C26 O5 C13 O2 -10.0(10) . . . . Y C26 O5 C13 C9 171.4(5) . . . . Y C3 C9 C13 O2 146.2(7) . . . . Y C11 C9 C13 O2 -28.3(10) . . . . Y C3 C9 C13 O5 -35.1(8) . . . . Y C11 C9 C13 O5 150.4(6) . . . . Y C19 C16 C17 C29 -2.7(8) . . . . Y C21 C29 C17 C16 3.3(8) . . . . Y N1 C29 C17 C16 -178.3(5) . . . . Y C22 C8 C18 C25 1.9(9) . . . . Y C11 C8 C18 C25 179.3(6) . . . . Y C17 C16 C19 C23 1.3(8) . . . . Y C17 C16 C19 Cl2 179.7(5) . . . . Y C17 C29 C21 C23 -2.7(8) . . . . Y N1 C29 C21 C23 178.9(5) . . . . Y C18 C8 C22 C24 -3.0(9) . . . . Y C11 C8 C22 C24 179.6(6) . . . . Y C29 C21 C23 C19 1.3(8) . . . . Y C16 C19 C23 C21 -0.6(8) . . . . Y Cl2 C19 C23 C21 -178.9(4) . . . . Y C25 C10 C24 C22 1.3(9) . . . . Y Cl1 C10 C24 C22 -178.7(5) . . . . Y C8 C22 C24 C10 1.5(9) . . . . Y C8 C18 C25 C10 0.7(10) . . . . Y C24 C10 C25 C18 -2.3(9) . . . . Y Cl1 C10 C25 C18 177.6(5) . . . . Y _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 29.33 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.195 _refine_diff_density_min -0.329 _refine_diff_density_rms 0.051 #================================= #END OF CIF