# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Fang-fang Niu' _publ_contact_author_email fangfangniu@163.com loop_ _publ_author_name 'Fangfang Niu' 'Hanben Niu' 'Yawei Liu' 'Jianrong Lian' 'Pengju Zeng' # Attachment 'cd29396.cif' data_cd29396 _database_code_depnum_ccdc_archive 'CCDC 807832' #TrackingRef 'cd29396.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H25 F12 N O' _chemical_formula_weight 787.63 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' F F 0.0171 0.0103 '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 21.6483(19) _cell_length_b 12.6193(10) _cell_length_c 12.9254(11) _cell_angle_alpha 90.00 _cell_angle_beta 96.078(2) _cell_angle_gamma 90.00 _cell_volume 3511.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3121 _cell_measurement_theta_min 4.772 _cell_measurement_theta_max 41.145 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.391 _exptl_crystal_size_mid 0.335 _exptl_crystal_size_min 0.280 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.490 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 0.133 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8250 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 20460 _diffrn_reflns_av_R_equivalents 0.0916 _diffrn_reflns_av_sigmaI/netI 0.0799 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 27.00 _reflns_number_total 7662 _reflns_number_gt 3549 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0729P)^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 7662 _refine_ls_number_parameters 506 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1131 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1625 _refine_ls_wR_factor_gt 0.1420 _refine_ls_goodness_of_fit_ref 0.879 _refine_ls_restrained_S_all 0.892 _refine_ls_shift/su_max 0.001 _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 F1 F 0.36370(11) 0.14282(13) -0.15812(16) 0.1069(7) Uani 1 1 d . . . F2 F 0.40191(10) 0.06903(13) 0.03241(18) 0.1125(7) Uani 1 1 d . . . F3 F 0.41662(9) 0.20135(15) 0.19393(15) 0.1004(6) Uani 1 1 d . . . F4 F 0.46646(10) 0.64460(15) -0.45115(15) 0.1012(6) Uani 1 1 d . . . F5 F 0.49453(8) 0.85163(15) -0.44106(15) 0.0914(6) Uani 1 1 d . . . F6 F 0.46715(9) 0.96629(14) -0.27597(16) 0.0980(6) Uani 1 1 d . . . F7 F 0.05703(12) 1.08096(17) 0.2772(2) 0.1352(9) Uani 1 1 d . . . F8 F 0.13371(11) 1.24671(14) 0.26289(19) 0.1247(9) Uani 1 1 d . . . F9 F 0.24987(11) 1.21337(13) 0.21205(19) 0.1194(8) Uani 1 1 d . . . F10 F 0.24999(10) 0.36171(16) 0.47671(17) 0.1125(7) Uani 1 1 d . . . F11 F 0.12944(9) 0.34475(14) 0.49603(15) 0.0997(6) Uani 1 1 d . . . F12 F 0.04800(10) 0.47033(19) 0.3845(2) 0.1342(9) Uani 1 1 d . . . N1 N 0.27661(9) 0.53509(14) 0.10957(16) 0.0486(5) Uani 1 1 d . . . O1 O 0.0674(2) 0.7853(3) 0.3862(4) 0.1744(15) Uani 1 1 d . . . C1 C 0.31320(11) 0.56315(18) 0.0300(2) 0.0482(6) Uani 1 1 d . . . C2 C 0.35037(11) 0.50063(18) -0.0279(2) 0.0488(6) Uani 1 1 d . . . C3 C 0.37949(12) 0.55240(19) -0.1042(2) 0.0543(7) Uani 1 1 d . . . H3 H 0.4042 0.5123 -0.1440 0.065 Uiso 1 1 calc R . . C4 C 0.37400(12) 0.6612(2) -0.1252(2) 0.0548(7) Uani 1 1 d . . . C5 C 0.33876(12) 0.72063(19) -0.0635(2) 0.0562(7) Uani 1 1 d . . . H5 H 0.3348 0.7933 -0.0743 0.067 Uiso 1 1 calc R . . C6 C 0.30933(11) 0.67303(18) 0.0140(2) 0.0506(6) Uani 1 1 d . . . C7 C 0.27069(11) 0.71519(18) 0.0877(2) 0.0517(6) Uani 1 1 d . . . C8 C 0.25291(12) 0.81757(19) 0.1080(2) 0.0582(7) Uani 1 1 d . . . H8 H 0.2669 0.8739 0.0704 0.070 Uiso 1 1 calc R . . C9 C 0.21406(13) 0.83564(19) 0.1846(2) 0.0592(7) Uani 1 1 d . . . C10 C 0.19449(13) 0.7493(2) 0.2400(2) 0.0622(8) Uani 1 1 d . . . H10 H 0.1680 0.7619 0.2909 0.075 Uiso 1 1 calc R . . C11 C 0.21242(12) 0.64539(18) 0.2233(2) 0.0546(7) Uani 1 1 d . . . C12 C 0.25091(12) 0.62881(17) 0.1443(2) 0.0502(6) Uani 1 1 d . . . C13 C 0.36394(11) 0.38647(18) -0.0099(2) 0.0479(6) Uani 1 1 d . . . C14 C 0.35716(12) 0.3170(2) -0.0933(2) 0.0580(7) Uani 1 1 d . . . H14 H 0.3431 0.3416 -0.1595 0.070 Uiso 1 1 calc R . . C15 C 0.37119(14) 0.2120(2) -0.0779(3) 0.0681(8) Uani 1 1 d . . . C16 C 0.39095(14) 0.1737(2) 0.0178(3) 0.0710(9) Uani 1 1 d . . . C17 C 0.39748(13) 0.2411(2) 0.0995(2) 0.0652(8) Uani 1 1 d . . . C18 C 0.38468(12) 0.3477(2) 0.0880(2) 0.0578(7) Uani 1 1 d . . . H18 H 0.3899 0.3929 0.1451 0.069 Uiso 1 1 calc R . . C19 C 0.40660(11) 0.7111(2) -0.2090(2) 0.0564(7) Uani 1 1 d . . . C20 C 0.42159(13) 0.6539(2) -0.2935(2) 0.0640(8) Uani 1 1 d . . . H20 H 0.4114 0.5824 -0.2988 0.077 Uiso 1 1 calc R . . C21 C 0.45120(14) 0.7007(3) -0.3693(2) 0.0690(8) Uani 1 1 d . . . C22 C 0.46575(12) 0.8061(3) -0.3659(2) 0.0684(8) Uani 1 1 d . . . C23 C 0.45061(13) 0.8628(2) -0.2823(3) 0.0670(8) Uani 1 1 d . . . C24 C 0.42193(12) 0.8179(2) -0.2045(2) 0.0632(8) Uani 1 1 d . . . H24 H 0.4126 0.8587 -0.1483 0.076 Uiso 1 1 calc R . . C25 C 0.19280(14) 0.9442(2) 0.2066(2) 0.0633(8) Uani 1 1 d . . . C26 C 0.13355(16) 0.9618(2) 0.2329(3) 0.0779(9) Uani 1 1 d . . . H26 H 0.1065 0.9053 0.2377 0.094 Uiso 1 1 calc R . . C27 C 0.11467(18) 1.0637(3) 0.2519(3) 0.0876(10) Uani 1 1 d . . . C28 C 0.1535(2) 1.1480(2) 0.2451(3) 0.0874(11) Uani 1 1 d . . . C29 C 0.2112(2) 1.1296(2) 0.2196(3) 0.0812(10) Uani 1 1 d . . . C30 C 0.23216(15) 1.0301(2) 0.2008(2) 0.0710(8) Uani 1 1 d . . . H30 H 0.2725 1.0200 0.1843 0.085 Uiso 1 1 calc R . . C31 C 0.19090(13) 0.56249(19) 0.2936(2) 0.0549(7) Uani 1 1 d . . . C32 C 0.23218(14) 0.4978(2) 0.3522(2) 0.0647(8) Uani 1 1 d . . . H32 H 0.2745 0.5028 0.3460 0.078 Uiso 1 1 calc R . . C33 C 0.21084(15) 0.4262(2) 0.4196(2) 0.0679(8) Uani 1 1 d . . . C34 C 0.14943(17) 0.4168(2) 0.4308(2) 0.0697(8) Uani 1 1 d . . . C35 C 0.10895(15) 0.4811(3) 0.3733(3) 0.0784(9) Uani 1 1 d . . . C36 C 0.12811(14) 0.5538(2) 0.3056(2) 0.0730(9) Uani 1 1 d . . . H36 H 0.0993 0.5973 0.2677 0.088 Uiso 1 1 calc R . . C37 C 0.24188(13) 0.43484(18) 0.1044(2) 0.0582(7) Uani 1 1 d . . . H37A H 0.2260 0.4225 0.1709 0.070 Uiso 1 1 calc R . . H37B H 0.2700 0.3773 0.0926 0.070 Uiso 1 1 calc R . . C38 C 0.18962(19) 0.4339(3) 0.0217(4) 0.1283(16) Uani 1 1 d . . . H38A H 0.1594 0.4857 0.0368 0.192 Uiso 1 1 calc R . . H38B H 0.1708 0.3649 0.0179 0.192 Uiso 1 1 calc R . . H38C H 0.2046 0.4504 -0.0438 0.192 Uiso 1 1 calc R . . C39 C 0.0892(3) 0.7690(6) 0.4908(6) 0.194(3) Uani 1 1 d D . . H39A H 0.1002 0.6951 0.5026 0.233 Uiso 1 1 calc R . . H39B H 0.1258 0.8119 0.5098 0.233 Uiso 1 1 calc R . . C40 C 0.0420(4) 0.7974(9) 0.5499(6) 0.285(6) Uani 1 1 d D . . H40A H 0.0551 0.8567 0.5948 0.342 Uiso 1 1 calc R . . H40B H 0.0319 0.7385 0.5933 0.342 Uiso 1 1 calc R . . C41 C -0.0107(4) 0.8261(8) 0.4809(9) 0.254(5) Uani 1 1 d D . . H41A H -0.0462 0.7832 0.4937 0.305 Uiso 1 1 calc R . . H41B H -0.0210 0.9001 0.4899 0.305 Uiso 1 1 calc R . . C42 C 0.0053(3) 0.8085(8) 0.3819(6) 0.236(4) Uani 1 1 d D . . H42A H -0.0189 0.7500 0.3502 0.284 Uiso 1 1 calc R . . H42B H -0.0039 0.8711 0.3395 0.284 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 F1 0.164(2) 0.0582(11) 0.1037(16) -0.0236(10) 0.0383(14) -0.0085(11) F2 0.1436(18) 0.0514(11) 0.150(2) 0.0257(11) 0.0505(15) 0.0299(11) F3 0.1093(15) 0.1021(14) 0.0890(14) 0.0379(11) 0.0067(11) 0.0311(11) F4 0.1190(16) 0.1079(15) 0.0845(14) -0.0017(11) 0.0472(12) -0.0091(12) F5 0.0780(12) 0.1103(14) 0.0909(13) 0.0392(11) 0.0327(10) -0.0061(10) F6 0.1064(14) 0.0675(11) 0.1247(17) 0.0274(11) 0.0337(12) -0.0156(10) F7 0.138(2) 0.0944(15) 0.182(3) -0.0225(15) 0.0585(18) 0.0382(14) F8 0.170(2) 0.0552(11) 0.142(2) -0.0268(11) -0.0141(16) 0.0406(12) F9 0.1463(18) 0.0392(10) 0.162(2) 0.0061(11) -0.0317(15) -0.0121(11) F10 0.1126(16) 0.1170(15) 0.1115(16) 0.0545(13) 0.0288(13) 0.0336(12) F11 0.1240(16) 0.0845(12) 0.0969(14) 0.0270(11) 0.0411(12) -0.0113(11) F12 0.0789(14) 0.154(2) 0.176(2) 0.0694(17) 0.0440(14) -0.0051(13) N1 0.0572(12) 0.0333(11) 0.0579(13) 0.0009(9) 0.0174(10) -0.0006(9) O1 0.140(3) 0.227(4) 0.163(4) 0.018(3) 0.048(3) 0.042(3) C1 0.0465(14) 0.0423(14) 0.0568(16) 0.0049(12) 0.0097(12) -0.0025(11) C2 0.0488(15) 0.0437(14) 0.0546(16) 0.0018(11) 0.0083(12) 0.0021(11) C3 0.0544(16) 0.0465(15) 0.0637(18) 0.0032(13) 0.0148(13) 0.0030(12) C4 0.0499(15) 0.0503(15) 0.0653(18) 0.0082(13) 0.0120(13) -0.0003(12) C5 0.0581(16) 0.0386(14) 0.0732(19) 0.0093(13) 0.0132(14) 0.0002(12) C6 0.0521(15) 0.0385(14) 0.0631(17) 0.0032(12) 0.0143(13) -0.0015(11) C7 0.0553(16) 0.0392(14) 0.0626(17) 0.0046(12) 0.0153(13) -0.0011(11) C8 0.0663(18) 0.0347(14) 0.075(2) 0.0053(12) 0.0135(15) -0.0030(12) C9 0.0682(18) 0.0376(14) 0.075(2) 0.0018(13) 0.0211(15) -0.0003(12) C10 0.0749(19) 0.0437(15) 0.072(2) -0.0013(13) 0.0261(15) 0.0044(13) C11 0.0615(17) 0.0397(14) 0.0652(18) 0.0010(12) 0.0184(14) -0.0011(12) C12 0.0560(16) 0.0354(13) 0.0605(17) 0.0000(11) 0.0116(13) 0.0007(11) C13 0.0464(14) 0.0431(14) 0.0559(17) 0.0058(12) 0.0133(12) 0.0002(11) C14 0.0703(18) 0.0471(16) 0.0583(18) 0.0042(13) 0.0138(14) -0.0011(13) C15 0.085(2) 0.0460(17) 0.077(2) -0.0077(16) 0.0269(17) -0.0058(15) C16 0.082(2) 0.0419(17) 0.095(3) 0.0144(17) 0.0343(18) 0.0132(14) C17 0.0629(18) 0.066(2) 0.068(2) 0.0219(17) 0.0116(15) 0.0150(14) C18 0.0583(17) 0.0542(16) 0.0615(19) 0.0010(13) 0.0096(14) 0.0032(13) C19 0.0499(16) 0.0560(17) 0.0647(19) 0.0107(14) 0.0124(13) 0.0024(13) C20 0.0631(18) 0.0621(17) 0.069(2) 0.0087(15) 0.0174(15) -0.0029(14) C21 0.0668(19) 0.077(2) 0.065(2) 0.0068(16) 0.0193(16) 0.0026(16) C22 0.0495(17) 0.083(2) 0.074(2) 0.0280(18) 0.0130(15) -0.0004(15) C23 0.0611(18) 0.0525(18) 0.088(2) 0.0223(16) 0.0099(17) -0.0032(14) C24 0.0638(18) 0.0528(17) 0.076(2) 0.0116(14) 0.0190(15) 0.0003(13) C25 0.082(2) 0.0381(15) 0.072(2) -0.0033(13) 0.0160(16) 0.0031(14) C26 0.092(2) 0.0497(17) 0.096(2) -0.0080(16) 0.0312(19) 0.0070(16) C27 0.101(3) 0.070(2) 0.093(3) -0.0145(19) 0.019(2) 0.030(2) C28 0.131(3) 0.0378(18) 0.088(3) -0.0164(16) -0.013(2) 0.018(2) C29 0.115(3) 0.0375(18) 0.085(2) 0.0002(15) -0.016(2) -0.0033(19) C30 0.086(2) 0.0399(16) 0.086(2) 0.0023(14) 0.0031(17) -0.0001(15) C31 0.0697(19) 0.0393(14) 0.0580(17) -0.0035(12) 0.0185(14) -0.0006(13) C32 0.0671(18) 0.0577(17) 0.072(2) 0.0036(15) 0.0208(16) 0.0036(14) C33 0.083(2) 0.0594(18) 0.064(2) 0.0101(15) 0.0196(17) 0.0143(16) C34 0.095(2) 0.0543(18) 0.064(2) 0.0104(15) 0.0256(18) -0.0054(17) C35 0.070(2) 0.074(2) 0.096(3) 0.0105(19) 0.0316(19) -0.0039(17) C36 0.068(2) 0.0635(18) 0.091(2) 0.0204(16) 0.0244(17) 0.0046(15) C37 0.0698(18) 0.0361(14) 0.074(2) -0.0044(12) 0.0312(15) -0.0082(12) C38 0.122(3) 0.102(3) 0.151(4) -0.004(3) -0.032(3) -0.047(3) C39 0.153(6) 0.280(8) 0.144(6) 0.001(6) -0.007(5) 0.043(5) C40 0.177(8) 0.537(17) 0.151(7) -0.012(8) 0.070(6) 0.096(10) C41 0.144(7) 0.310(10) 0.330(14) -0.038(10) 0.130(9) 0.019(6) C42 0.109(5) 0.385(12) 0.212(9) -0.029(8) 0.002(5) 0.036(6) _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 F1 C15 1.352(3) . ? F2 C16 1.352(3) . ? F3 C17 1.344(3) . ? F4 C21 1.343(3) . ? F5 C22 1.338(3) . ? F6 C23 1.354(3) . ? F7 C27 1.341(4) . ? F8 C28 1.345(3) . ? F9 C29 1.358(4) . ? F10 C33 1.339(3) . ? F11 C34 1.343(3) . ? F12 C35 1.349(3) . ? N1 C12 1.401(3) . ? N1 C1 1.408(3) . ? N1 C37 1.470(3) . ? O1 C42 1.372(7) . ? O1 C39 1.400(6) . ? C1 C2 1.399(3) . ? C1 C6 1.403(3) . ? C2 C3 1.389(3) . ? C2 C13 1.484(3) . ? C3 C4 1.402(3) . ? C3 H3 0.9300 . ? C4 C5 1.382(3) . ? C4 C19 1.494(3) . ? C5 C6 1.381(3) . ? C5 H5 0.9300 . ? C6 C7 1.435(3) . ? C7 C8 1.381(3) . ? C7 C12 1.405(3) . ? C8 C9 1.385(4) . ? C8 H8 0.9300 . ? C9 C10 1.394(4) . ? C9 C25 1.482(3) . ? C10 C11 1.391(3) . ? C10 H10 0.9300 . ? C11 C12 1.400(3) . ? C11 C31 1.493(3) . ? C13 C14 1.384(4) . ? C13 C18 1.387(4) . ? C14 C15 1.370(4) . ? C14 H14 0.9300 . ? C15 C16 1.354(4) . ? C16 C17 1.352(4) . ? C17 C18 1.377(4) . ? C18 H18 0.9300 . ? C19 C20 1.376(4) . ? C19 C24 1.387(3) . ? C20 C21 1.362(4) . ? C20 H20 0.9300 . ? C21 C22 1.366(4) . ? C22 C23 1.364(4) . ? C23 C24 1.361(4) . ? C24 H24 0.9300 . ? C25 C26 1.379(4) . ? C25 C30 1.386(4) . ? C26 C27 1.380(4) . ? C26 H26 0.9300 . ? C27 C28 1.364(5) . ? C28 C29 1.347(5) . ? C29 C30 1.365(4) . ? C30 H30 0.9300 . ? C31 C32 1.376(4) . ? C31 C36 1.389(4) . ? C32 C33 1.369(4) . ? C32 H32 0.9300 . ? C33 C34 1.357(4) . ? C34 C35 1.357(4) . ? C35 C36 1.362(4) . ? C36 H36 0.9300 . ? C37 C38 1.473(5) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C40 1.387(8) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 C41 1.418(11) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C42 1.378(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? 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 C12 N1 C1 107.17(18) . . ? C12 N1 C37 121.49(19) . . ? C1 N1 C37 120.54(19) . . ? C42 O1 C39 107.5(5) . . ? C2 C1 C6 120.5(2) . . ? C2 C1 N1 130.4(2) . . ? C6 C1 N1 109.1(2) . . ? C3 C2 C1 116.4(2) . . ? C3 C2 C13 118.1(2) . . ? C1 C2 C13 125.4(2) . . ? C2 C3 C4 124.2(2) . . ? C2 C3 H3 117.9 . . ? C4 C3 H3 117.9 . . ? C5 C4 C3 117.5(2) . . ? C5 C4 C19 121.4(2) . . ? C3 C4 C19 121.1(2) . . ? C6 C5 C4 120.5(2) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C1 120.8(2) . . ? C5 C6 C7 131.8(2) . . ? C1 C6 C7 107.4(2) . . ? C8 C7 C12 121.4(2) . . ? C8 C7 C6 131.8(2) . . ? C12 C7 C6 106.8(2) . . ? C7 C8 C9 119.5(2) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C8 C9 C10 118.7(2) . . ? C8 C9 C25 120.9(2) . . ? C10 C9 C25 120.4(2) . . ? C11 C10 C9 123.5(2) . . ? C11 C10 H10 118.3 . . ? C9 C10 H10 118.3 . . ? C10 C11 C12 116.9(2) . . ? C10 C11 C31 117.1(2) . . ? C12 C11 C31 126.0(2) . . ? C11 C12 N1 130.3(2) . . ? C11 C12 C7 120.1(2) . . ? N1 C12 C7 109.6(2) . . ? C14 C13 C18 119.0(2) . . ? C14 C13 C2 119.3(2) . . ? C18 C13 C2 121.7(2) . . ? C15 C14 C13 119.7(3) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? F1 C15 C16 118.1(3) . . ? F1 C15 C14 120.4(3) . . ? C16 C15 C14 121.5(3) . . ? F2 C16 C17 120.2(3) . . ? F2 C16 C15 120.7(3) . . ? C17 C16 C15 119.0(3) . . ? F3 C17 C16 118.1(3) . . ? F3 C17 C18 120.1(3) . . ? C16 C17 C18 121.8(3) . . ? C17 C18 C13 119.0(3) . . ? C17 C18 H18 120.5 . . ? C13 C18 H18 120.5 . . ? C20 C19 C24 117.9(2) . . ? C20 C19 C4 121.5(2) . . ? C24 C19 C4 120.6(2) . . ? C21 C20 C19 120.8(3) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? F4 C21 C20 120.8(3) . . ? F4 C21 C22 117.7(3) . . ? C20 C21 C22 121.5(3) . . ? F5 C22 C23 121.3(3) . . ? F5 C22 C21 121.2(3) . . ? C23 C22 C21 117.5(3) . . ? F6 C23 C24 119.7(3) . . ? F6 C23 C22 118.0(3) . . ? C24 C23 C22 122.3(3) . . ? C23 C24 C19 120.0(3) . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 118.7(3) . . ? C26 C25 C9 120.8(2) . . ? C30 C25 C9 120.5(3) . . ? C25 C26 C27 119.7(3) . . ? C25 C26 H26 120.2 . . ? C27 C26 H26 120.2 . . ? F7 C27 C28 119.0(3) . . ? F7 C27 C26 119.7(3) . . ? C28 C27 C26 121.3(3) . . ? F8 C28 C29 121.5(4) . . ? F8 C28 C27 120.1(4) . . ? C29 C28 C27 118.4(3) . . ? C28 C29 F9 118.6(3) . . ? C28 C29 C30 122.4(3) . . ? F9 C29 C30 119.0(4) . . ? C29 C30 C25 119.5(3) . . ? C29 C30 H30 120.2 . . ? C25 C30 H30 120.2 . . ? C32 C31 C36 118.6(2) . . ? C32 C31 C11 121.6(3) . . ? C36 C31 C11 119.7(3) . . ? C33 C32 C31 119.9(3) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? F10 C33 C34 117.3(3) . . ? F10 C33 C32 121.0(3) . . ? C34 C33 C32 121.7(3) . . ? F11 C34 C35 121.1(3) . . ? F11 C34 C33 120.7(3) . . ? C35 C34 C33 118.2(3) . . ? F12 C35 C34 117.6(3) . . ? F12 C35 C36 120.3(3) . . ? C34 C35 C36 122.1(3) . . ? C35 C36 C31 119.5(3) . . ? C35 C36 H36 120.2 . . ? C31 C36 H36 120.2 . . ? N1 C37 C38 113.0(2) . . ? N1 C37 H37A 109.0 . . ? C38 C37 H37A 109.0 . . ? N1 C37 H37B 109.0 . . ? C38 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 O1 107.5(6) . . ? C40 C39 H39A 110.2 . . ? O1 C39 H39A 110.2 . . ? C40 C39 H39B 110.2 . . ? O1 C39 H39B 110.2 . . ? H39A C39 H39B 108.5 . . ? C39 C40 C41 108.1(7) . . ? C39 C40 H40A 110.1 . . ? C41 C40 H40A 110.1 . . ? C39 C40 H40B 110.1 . . ? C41 C40 H40B 110.1 . . ? H40A C40 H40B 108.4 . . ? C42 C41 C40 106.2(6) . . ? C42 C41 H41A 110.5 . . ? C40 C41 H41A 110.5 . . ? C42 C41 H41B 110.5 . . ? C40 C41 H41B 110.5 . . ? H41A C41 H41B 108.7 . . ? O1 C42 C41 109.7(7) . . ? O1 C42 H42A 109.7 . . ? C41 C42 H42A 109.7 . . ? O1 C42 H42B 109.7 . . ? C41 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? 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 C12 N1 C1 C2 177.5(3) . . . . ? C37 N1 C1 C2 -37.7(4) . . . . ? C12 N1 C1 C6 -1.1(3) . . . . ? C37 N1 C1 C6 143.7(2) . . . . ? C6 C1 C2 C3 -3.5(4) . . . . ? N1 C1 C2 C3 178.0(2) . . . . ? C6 C1 C2 C13 172.5(2) . . . . ? N1 C1 C2 C13 -6.0(4) . . . . ? C1 C2 C3 C4 0.4(4) . . . . ? C13 C2 C3 C4 -175.9(2) . . . . ? C2 C3 C4 C5 2.0(4) . . . . ? C2 C3 C4 C19 -179.7(3) . . . . ? C3 C4 C5 C6 -1.3(4) . . . . ? C19 C4 C5 C6 -179.6(2) . . . . ? C4 C5 C6 C1 -1.7(4) . . . . ? C4 C5 C6 C7 -180.0(3) . . . . ? C2 C1 C6 C5 4.2(4) . . . . ? N1 C1 C6 C5 -177.0(2) . . . . ? C2 C1 C6 C7 -177.1(2) . . . . ? N1 C1 C6 C7 1.7(3) . . . . ? C5 C6 C7 C8 -3.5(5) . . . . ? C1 C6 C7 C8 178.1(3) . . . . ? C5 C6 C7 C12 176.9(3) . . . . ? C1 C6 C7 C12 -1.6(3) . . . . ? C12 C7 C8 C9 -0.9(4) . . . . ? C6 C7 C8 C9 179.5(3) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? C7 C8 C9 C25 -178.5(3) . . . . ? C8 C9 C10 C11 0.7(4) . . . . ? C25 C9 C10 C11 179.8(3) . . . . ? C9 C10 C11 C12 -1.7(4) . . . . ? C9 C10 C11 C31 176.1(3) . . . . ? C10 C11 C12 N1 179.7(3) . . . . ? C31 C11 C12 N1 2.2(5) . . . . ? C10 C11 C12 C7 1.3(4) . . . . ? C31 C11 C12 C7 -176.2(3) . . . . ? C1 N1 C12 C11 -178.4(3) . . . . ? C37 N1 C12 C11 37.2(4) . . . . ? C1 N1 C12 C7 0.1(3) . . . . ? C37 N1 C12 C7 -144.3(2) . . . . ? C8 C7 C12 C11 -0.1(4) . . . . ? C6 C7 C12 C11 179.6(2) . . . . ? C8 C7 C12 N1 -178.8(2) . . . . ? C6 C7 C12 N1 0.9(3) . . . . ? C3 C2 C13 C14 -52.6(3) . . . . ? C1 C2 C13 C14 131.4(3) . . . . ? C3 C2 C13 C18 125.8(3) . . . . ? C1 C2 C13 C18 -50.1(4) . . . . ? C18 C13 C14 C15 -0.3(4) . . . . ? C2 C13 C14 C15 178.2(2) . . . . ? C13 C14 C15 F1 178.8(2) . . . . ? C13 C14 C15 C16 0.8(4) . . . . ? F1 C15 C16 F2 -1.0(4) . . . . ? C14 C15 C16 F2 177.0(2) . . . . ? F1 C15 C16 C17 -178.6(3) . . . . ? C14 C15 C16 C17 -0.6(4) . . . . ? F2 C16 C17 F3 1.8(4) . . . . ? C15 C16 C17 F3 179.4(3) . . . . ? F2 C16 C17 C18 -177.7(2) . . . . ? C15 C16 C17 C18 -0.1(4) . . . . ? F3 C17 C18 C13 -178.9(2) . . . . ? C16 C17 C18 C13 0.6(4) . . . . ? C14 C13 C18 C17 -0.4(4) . . . . ? C2 C13 C18 C17 -178.9(2) . . . . ? C5 C4 C19 C20 -155.3(3) . . . . ? C3 C4 C19 C20 26.5(4) . . . . ? C5 C4 C19 C24 23.7(4) . . . . ? C3 C4 C19 C24 -154.5(3) . . . . ? C24 C19 C20 C21 0.8(4) . . . . ? C4 C19 C20 C21 179.8(3) . . . . ? C19 C20 C21 F4 179.2(3) . . . . ? C19 C20 C21 C22 -1.6(5) . . . . ? F4 C21 C22 F5 -0.4(4) . . . . ? C20 C21 C22 F5 -179.6(3) . . . . ? F4 C21 C22 C23 -179.5(3) . . . . ? C20 C21 C22 C23 1.2(4) . . . . ? F5 C22 C23 F6 -1.8(4) . . . . ? C21 C22 C23 F6 177.3(3) . . . . ? F5 C22 C23 C24 -179.3(3) . . . . ? C21 C22 C23 C24 -0.2(4) . . . . ? F6 C23 C24 C19 -178.0(2) . . . . ? C22 C23 C24 C19 -0.6(4) . . . . ? C20 C19 C24 C23 0.3(4) . . . . ? C4 C19 C24 C23 -178.8(3) . . . . ? C8 C9 C25 C26 143.3(3) . . . . ? C10 C9 C25 C26 -35.8(4) . . . . ? C8 C9 C25 C30 -36.5(4) . . . . ? C10 C9 C25 C30 144.4(3) . . . . ? C30 C25 C26 C27 0.5(5) . . . . ? C9 C25 C26 C27 -179.3(3) . . . . ? C25 C26 C27 F7 179.8(3) . . . . ? C25 C26 C27 C28 0.2(5) . . . . ? F7 C27 C28 F8 -0.5(5) . . . . ? C26 C27 C28 F8 179.2(3) . . . . ? F7 C27 C28 C29 -179.9(3) . . . . ? C26 C27 C28 C29 -0.3(5) . . . . ? F8 C28 C29 F9 0.1(5) . . . . ? C27 C28 C29 F9 179.6(3) . . . . ? F8 C28 C29 C30 -179.8(3) . . . . ? C27 C28 C29 C30 -0.3(6) . . . . ? C28 C29 C30 C25 0.9(5) . . . . ? F9 C29 C30 C25 -179.0(3) . . . . ? C26 C25 C30 C29 -1.0(5) . . . . ? C9 C25 C30 C29 178.8(3) . . . . ? C10 C11 C31 C32 -122.8(3) . . . . ? C12 C11 C31 C32 54.7(4) . . . . ? C10 C11 C31 C36 53.4(4) . . . . ? C12 C11 C31 C36 -129.1(3) . . . . ? C36 C31 C32 C33 0.7(4) . . . . ? C11 C31 C32 C33 176.9(2) . . . . ? C31 C32 C33 F10 179.4(3) . . . . ? C31 C32 C33 C34 -0.1(4) . . . . ? F10 C33 C34 F11 -0.7(4) . . . . ? C32 C33 C34 F11 178.9(3) . . . . ? F10 C33 C34 C35 -179.8(3) . . . . ? C32 C33 C34 C35 -0.2(5) . . . . ? F11 C34 C35 F12 0.3(5) . . . . ? C33 C34 C35 F12 179.4(3) . . . . ? F11 C34 C35 C36 -179.1(3) . . . . ? C33 C34 C35 C36 0.0(5) . . . . ? F12 C35 C36 C31 -178.8(3) . . . . ? C34 C35 C36 C31 0.6(5) . . . . ? C32 C31 C36 C35 -0.9(4) . . . . ? C11 C31 C36 C35 -177.2(3) . . . . ? C12 N1 C37 C38 70.3(3) . . . . ? C1 N1 C37 C38 -69.4(3) . . . . ? C42 O1 C39 C40 -8.4(10) . . . . ? O1 C39 C40 C41 3.2(12) . . . . ? C39 C40 C41 C42 3.2(14) . . . . ? C39 O1 C42 C41 10.7(11) . . . . ? C40 C41 C42 O1 -8.6(13) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.273 _refine_diff_density_min -0.200 _refine_diff_density_rms 0.044