# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Hegen Zheng' _publ_contact_author_email zhenghg@nju.edu.cn loop_ _publ_author_name 'Jinsong Hu' 'Ling Qin' 'Mingdao Zhang' 'Xiaoqiang Yao' 'Yizhi Li' 'Zijian Guo' 'Hegen Zheng' 'Ziling Xue' data_hh _database_code_depnum_ccdc_archive 'CCDC 819044' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_sum 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_weight 1449.75 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 16.472(3) _cell_length_b 14.387(3) _cell_length_c 29.279(6) _cell_angle_alpha 90.00 _cell_angle_beta 93.820(4) _cell_angle_gamma 90.00 _cell_volume 6923(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7811 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 23.35 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2888 _exptl_absorpt_coefficient_mu 0.702 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.810 _exptl_absorpt_correction_T_max 0.839 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _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 33893 _diffrn_reflns_av_R_equivalents 0.0687 _diffrn_reflns_av_sigmaI/netI 0.0709 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12177 _reflns_number_gt 8442 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SMART (Bruker, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0716P)^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 12177 _refine_ls_number_parameters 766 _refine_ls_number_restraints 1288 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1455 _refine_ls_wR_factor_gt 0.1392 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.175 _refine_ls_shift/su_max 0.046 _refine_ls_shift/su_mean 0.004 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 0.9508(4) 0.2834(5) 0.6548(2) 0.0573(15) Uani 1 1 d U . . C2 C 0.9391(4) 0.2883(4) 0.60377(19) 0.0550(15) Uani 1 1 d U . . C3 C 0.9074(4) 0.3652(5) 0.5820(2) 0.0641(17) Uani 1 1 d U . . H3 H 0.8939 0.4167 0.5992 0.077 Uiso 1 1 calc R . . C4 C 0.9595(4) 0.2144(5) 0.5777(2) 0.0699(18) Uani 1 1 d U . . H4 H 0.9813 0.1614 0.5920 0.084 Uiso 1 1 calc R . . C5 C 0.9485(4) 0.2166(5) 0.5311(2) 0.0715(18) Uani 1 1 d U . . H5 H 0.9640 0.1658 0.5140 0.086 Uiso 1 1 calc R . . C6 C 0.8952(4) 0.3677(5) 0.5354(2) 0.0656(16) Uani 1 1 d U . . H6 H 0.8733 0.4208 0.5213 0.079 Uiso 1 1 calc R . . C7 C 0.9147(4) 0.2934(5) 0.50920(19) 0.0607(16) Uani 1 1 d U . . C8 C 0.9013(4) 0.3024(5) 0.45656(19) 0.0657(16) Uani 1 1 d U . . C9 C 0.8141(4) 0.3386(4) 0.44273(18) 0.0539(14) Uani 1 1 d U . . C10 C 0.7965(4) 0.3946(5) 0.40581(19) 0.0606(15) Uani 1 1 d U . . H10 H 0.8385 0.4142 0.3884 0.073 Uiso 1 1 calc R . . C11 C 0.7184(4) 0.4227(4) 0.39374(19) 0.0573(15) Uani 1 1 d U . . H11 H 0.7078 0.4596 0.3680 0.069 Uiso 1 1 calc R . . C12 C 0.6558(4) 0.3964(4) 0.41974(18) 0.0490(14) Uani 1 1 d U . . C13 C 0.6732(4) 0.3413(4) 0.45666(19) 0.0600(16) Uani 1 1 d U . . H13 H 0.6314 0.3231 0.4746 0.072 Uiso 1 1 calc R . . C14 C 0.7513(4) 0.3117(5) 0.4682(2) 0.0634(16) Uani 1 1 d U . . H14 H 0.7616 0.2732 0.4934 0.076 Uiso 1 1 calc R . . C15 C -0.0984(4) 0.7956(5) 0.6994(2) 0.0580(16) Uani 1 1 d U . . C16 C -0.1589(4) 0.8250(4) 0.6637(2) 0.0561(15) Uani 1 1 d U . . C17 C -0.2164(5) 0.8912(5) 0.6717(2) 0.0742(19) Uani 1 1 d U . . H17 H -0.2208 0.9138 0.7012 0.089 Uiso 1 1 calc R . . C18 C 0.5708(4) 0.4302(4) 0.4083(2) 0.0559(15) Uani 1 1 d U . . C19 C -0.2067(5) 0.8240(5) 0.5848(3) 0.091(2) Uani 1 1 d U . . H19 H -0.2031 0.8002 0.5554 0.109 Uiso 1 1 calc R . . C20 C -0.1573(5) 0.7890(5) 0.6202(2) 0.0748(19) Uani 1 1 d U . . H20 H -0.1223 0.7402 0.6148 0.090 Uiso 1 1 calc R . . C21 C -0.2617(5) 0.8939(5) 0.5920(3) 0.090(2) Uani 1 1 d U . . C22 C -0.3211(6) 0.9337(5) 0.5546(3) 0.108 Uani 1 1 d DU . . C23 C -0.3350(6) 1.0384(5) 0.5627(3) 0.102(2) Uani 1 1 d U . . C24 C -0.2705(5) 1.0956(5) 0.5739(3) 0.093(2) Uani 1 1 d U . . H24 H -0.2182 1.0711 0.5769 0.112 Uiso 1 1 calc R . . C25 C -0.2822(5) 1.1889(5) 0.5808(2) 0.0737(19) Uani 1 1 d U . . H25 H -0.2377 1.2259 0.5900 0.088 Uiso 1 1 calc R . . C26 C -0.4110(6) 1.0775(6) 0.5544(3) 0.116(3) Uani 1 1 d U . . H26 H -0.4552 1.0406 0.5447 0.140 Uiso 1 1 calc R . . C27 C -0.4209(5) 1.1734(5) 0.5606(3) 0.103(3) Uani 1 1 d U . . H27 H -0.4722 1.1997 0.5551 0.124 Uiso 1 1 calc R . . C28 C -0.3569(5) 1.2287(4) 0.5745(2) 0.0676(18) Uani 1 1 d U . . C29 C -0.3709(5) 1.3306(4) 0.5819(2) 0.0589(16) Uani 1 1 d U . . C30 C -0.3975(9) 0.8826(10) 0.5519(6) 0.173 Uani 1 1 d DU . . C31 C -0.2824(9) 0.9290(12) 0.5097(6) 0.173 Uani 1 1 d DU . . C32 C 0.9670(5) 0.3682(7) 0.4410(2) 0.081(2) Uani 1 1 d U . . C33 C 0.9084(6) 0.2089(7) 0.4321(3) 0.087(2) Uani 1 1 d U . . C34 C 0.3953(4) 0.3994(4) 0.5066(2) 0.066 Uani 1 1 d U . . H34 H 0.4514 0.3995 0.5047 0.079 Uiso 1 1 calc R . . C35 C 0.3636(4) 0.3632(4) 0.5457(2) 0.061 Uani 1 1 d U . . H35 H 0.3979 0.3397 0.5694 0.073 Uiso 1 1 calc R . . C36 C 0.2690(4) 0.4322(4) 0.4762(2) 0.0579(16) Uani 1 1 d U . . H36 H 0.2358 0.4570 0.4523 0.069 Uiso 1 1 calc R . . C37 C 0.2321(4) 0.3978(4) 0.51221(19) 0.0555(15) Uani 1 1 d U . . H37 H 0.1758 0.3976 0.5128 0.067 Uiso 1 1 calc R . . C38 C 0.2819(4) 0.3625(4) 0.5487(2) 0.059 Uani 1 1 d U . . C39 C 0.0659(4) 0.5774(4) 0.7116(2) 0.0576(15) Uani 1 1 d U . . H39 H 0.0100 0.5858 0.7066 0.069 Uiso 1 1 calc R . . C40 C 0.1879(4) 0.6299(5) 0.7417(2) 0.0622(16) Uani 1 1 d U . . H40 H 0.2184 0.6742 0.7584 0.075 Uiso 1 1 calc R . . C41 C 0.2270(4) 0.5542(4) 0.7263(2) 0.0584(15) Uani 1 1 d U . . H41 H 0.2831 0.5483 0.7317 0.070 Uiso 1 1 calc R . . C42 C 0.0988(4) 0.4987(4) 0.69555(19) 0.0527(14) Uani 1 1 d U . . H42 H 0.0665 0.4541 0.6802 0.063 Uiso 1 1 calc R . . C43 C 0.1831(4) 0.4863(4) 0.70276(19) 0.0510(14) Uani 1 1 d U . . C44 C 0.2796(4) 0.1542(4) 0.76980(19) 0.0554(15) Uani 1 1 d U . . C45 C 0.3594(4) 0.1659(5) 0.7816(2) 0.080(2) Uani 1 1 d U . . H45 H 0.3922 0.2007 0.7634 0.095 Uiso 1 1 calc R . . C46 C 0.2344(4) 0.1015(5) 0.7976(2) 0.0644(17) Uani 1 1 d U . . H46 H 0.1792 0.0920 0.7905 0.077 Uiso 1 1 calc R . . C47 C 0.2719(4) 0.0635(4) 0.8359(2) 0.0605(16) Uani 1 1 d U . . H47 H 0.2407 0.0272 0.8544 0.073 Uiso 1 1 calc R . . C48 C 0.3908(4) 0.1251(5) 0.8213(2) 0.080(2) Uani 1 1 d U . . H48 H 0.4458 0.1341 0.8294 0.096 Uiso 1 1 calc R . . C49 C 0.1784(4) 0.0261(4) 0.6693(2) 0.0634(16) Uani 1 1 d U . . C50 C 0.0945(5) 0.0239(5) 0.6755(3) 0.093(2) Uani 1 1 d U . . H50 H 0.0602 0.0703 0.6633 0.112 Uiso 1 1 calc RD . . C51 C 0.2218(5) -0.0476(5) 0.6846(3) 0.093(2) Uani 1 1 d U . . H51 H 0.2771 -0.0516 0.6801 0.111 Uiso 1 1 calc R . . C52 C 0.0658(5) -0.0443(5) 0.6987(3) 0.089(2) Uani 1 1 d U . . H52 H 0.0109 -0.0417 0.7041 0.107 Uiso 1 1 calc R . . C53 C 0.1830(5) -0.1176(5) 0.7072(3) 0.093(2) Uani 1 1 d U . . H53 H 0.2138 -0.1687 0.7173 0.111 Uiso 1 1 calc R . . C54 C 0.1772(4) 0.3364(4) 0.66964(19) 0.0508(14) Uani 1 1 d U . . H54A H 0.1444 0.3557 0.6425 0.061 Uiso 1 1 calc R . . H54B H 0.1410 0.3142 0.6921 0.061 Uiso 1 1 calc R . . C55 C 0.2924(4) 0.2920(4) 0.62218(17) 0.0489(14) Uani 1 1 d U . . H55A H 0.3289 0.3394 0.6351 0.059 Uiso 1 1 calc R . . H55B H 0.3246 0.2403 0.6122 0.059 Uiso 1 1 calc R . . C56 C 0.2894(4) 0.2312(4) 0.69904(19) 0.0575(15) Uani 1 1 d U . . H56A H 0.3298 0.1868 0.6902 0.069 Uiso 1 1 calc R . . H56B H 0.3174 0.2851 0.7123 0.069 Uiso 1 1 calc R . . C57 C 0.1814(4) 0.1820(4) 0.6395(2) 0.0654(17) Uani 1 1 d U . . H57A H 0.1309 0.1833 0.6548 0.078 Uiso 1 1 calc R . . H57B H 0.1683 0.1915 0.6071 0.078 Uiso 1 1 calc R . . C58 C 0.2350(4) 0.2597(4) 0.65756(18) 0.0485(13) Uani 1 1 d U . . C60 C -0.2683(5) 0.9247(5) 0.6359(3) 0.089(2) Uani 1 1 d U . . H60 H -0.3078 0.9684 0.6418 0.107 Uiso 1 1 calc R . . Cd1 Cd 0.41048(3) 0.48914(3) 0.410806(13) 0.04646(15) Uani 1 1 d . . . Cd2 Cd 0.03883(3) 0.77231(3) 0.753169(14) 0.05333(16) Uani 1 1 d . . . F1 F 0.9534(3) 0.4551(4) 0.45287(15) 0.1008(14) Uani 1 1 d U . . F2 F 0.9749(3) 0.3671(4) 0.39643(13) 0.1131(17) Uani 1 1 d . . . F3 F 1.0398(3) 0.3461(4) 0.46064(15) 0.1227(19) Uani 1 1 d . . . F4 F 0.8874(3) 0.2165(4) 0.38794(13) 0.122(2) Uani 1 1 d . . . F5 F 0.8597(3) 0.1451(3) 0.44886(16) 0.1041(15) Uani 1 1 d . . . F6 F 0.9831(3) 0.1739(4) 0.43534(15) 0.128(2) Uani 1 1 d . . . F7 F -0.3788(5) 0.7857(4) 0.5518(3) 0.210(4) Uani 1 1 d U . . F8 F -0.4362(4) 0.8896(4) 0.5896(3) 0.188(3) Uani 1 1 d U . . F9 F -0.4486(6) 0.8914(5) 0.5187(3) 0.258(4) Uani 1 1 d U . . F10 F -0.2821(6) 0.8409(4) 0.4904(2) 0.216(4) Uani 1 1 d U . . F11 F -0.3314(7) 0.9759(5) 0.4761(2) 0.254(4) Uani 1 1 d U . . F12 F -0.2110(6) 0.9573(4) 0.50758(17) 0.202(4) Uani 1 1 d . . . N1 N 0.3487(3) 0.4338(3) 0.47191(14) 0.0459(11) Uani 1 1 d . . . N2 N 0.1090(3) 0.6443(3) 0.73422(16) 0.0569(13) Uani 1 1 d . . . N3 N 0.3492(3) 0.0747(3) 0.84859(15) 0.0580(13) Uani 1 1 d . . . N4 N 0.1065(4) -0.1164(4) 0.71512(17) 0.0636(14) Uani 1 1 d . . . O1 O 0.5188(3) 0.4109(3) 0.43569(16) 0.0759(13) Uani 1 1 d . . . O2 O 0.5543(3) 0.4770(4) 0.37394(16) 0.0789(14) Uani 1 1 d . . . O3 O 0.9232(3) 0.3480(4) 0.67757(14) 0.0842(15) Uani 1 1 d . . . O4 O 0.9864(3) 0.2174(3) 0.67394(14) 0.0713(13) Uani 1 1 d . . . O5 O -0.4394(3) 1.3629(3) 0.57380(17) 0.0779(14) Uani 1 1 d . . . O6 O -0.3123(3) 1.3794(3) 0.59561(15) 0.0700(12) Uani 1 1 d . . . O7 O -0.0560(3) 0.7251(3) 0.69330(15) 0.0745(13) Uani 1 1 d . . . O8 O -0.0862(3) 0.8451(3) 0.73422(14) 0.0697(12) Uani 1 1 d . . . O9 O 0.2428(2) 0.3290(3) 0.58432(12) 0.0522(10) Uani 1 1 d . . . O10 O 0.2240(2) 0.4132(3) 0.68790(13) 0.0569(10) Uani 1 1 d . . . O11 O 0.2186(3) 0.0931(3) 0.64626(16) 0.0738(13) Uani 1 1 d . . . O12 O 0.2394(2) 0.1904(3) 0.73152(13) 0.0607(11) 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 0.052(4) 0.073(4) 0.048(3) -0.006(3) 0.003(3) 0.000(3) C2 0.046(3) 0.072(4) 0.047(3) -0.001(3) -0.003(3) 0.010(3) C3 0.070(4) 0.076(4) 0.046(3) -0.009(3) 0.000(3) 0.014(3) C4 0.074(4) 0.081(4) 0.053(3) -0.001(3) -0.012(3) 0.024(4) C5 0.069(4) 0.092(4) 0.052(3) -0.013(3) -0.004(3) 0.028(3) C6 0.070(4) 0.080(4) 0.046(3) 0.001(3) -0.002(3) 0.021(3) C7 0.056(4) 0.084(4) 0.040(3) -0.006(3) -0.004(3) 0.021(3) C8 0.064(4) 0.091(4) 0.042(3) 0.000(3) -0.001(3) 0.018(3) C9 0.046(3) 0.079(4) 0.036(3) -0.002(3) 0.004(2) 0.010(3) C10 0.051(3) 0.089(4) 0.043(3) 0.009(3) 0.010(3) 0.000(3) C11 0.058(4) 0.074(4) 0.039(3) 0.012(3) 0.005(3) 0.004(3) C12 0.050(3) 0.057(3) 0.041(3) -0.001(3) 0.006(3) 0.003(3) C13 0.049(4) 0.084(4) 0.047(3) 0.008(3) 0.009(3) -0.001(3) C14 0.063(4) 0.083(4) 0.044(3) 0.014(3) 0.003(3) 0.010(3) C15 0.062(4) 0.057(4) 0.056(4) 0.004(3) 0.007(3) -0.001(3) C16 0.070(4) 0.045(3) 0.053(3) -0.003(3) 0.002(3) 0.012(3) C17 0.092(5) 0.064(4) 0.066(4) -0.014(3) -0.005(4) 0.019(4) C18 0.057(4) 0.059(4) 0.051(3) -0.009(3) -0.002(3) -0.001(3) C19 0.118(5) 0.068(4) 0.082(4) -0.021(3) -0.032(4) 0.030(4) C20 0.101(5) 0.061(4) 0.060(4) -0.010(3) -0.006(4) 0.032(4) C21 0.112(5) 0.054(4) 0.096(4) -0.022(3) -0.048(4) 0.025(4) C22 0.125 0.066 0.122 -0.015 -0.071 0.054 C23 0.116(5) 0.058(4) 0.122(5) -0.019(4) -0.067(4) 0.031(4) C24 0.102(5) 0.071(4) 0.101(4) -0.015(4) -0.041(4) 0.032(4) C25 0.079(4) 0.057(4) 0.081(4) -0.007(3) -0.023(4) 0.017(3) C26 0.113(5) 0.077(4) 0.150(5) -0.016(4) -0.062(4) 0.009(4) C27 0.099(5) 0.062(4) 0.139(6) -0.017(4) -0.062(5) 0.018(4) C28 0.074(4) 0.052(4) 0.073(4) -0.005(3) -0.023(4) 0.009(3) C29 0.072(4) 0.051(4) 0.053(3) 0.003(3) -0.007(3) 0.006(4) C30 0.142 0.099 0.266 0.009 -0.087 -0.005 C31 0.164 0.143 0.204 -0.050 -0.039 0.033 C32 0.059(4) 0.125(5) 0.059(4) 0.005(4) 0.005(3) 0.005(4) C33 0.083(5) 0.120(6) 0.057(4) -0.023(4) -0.013(4) 0.036(5) C34 0.066 0.070 0.061 -0.014 0.011 -0.014 C35 0.062 0.068 0.054 0.007 0.007 0.008 C36 0.056(4) 0.070(4) 0.047(3) 0.013(3) 0.002(3) 0.013(3) C37 0.044(3) 0.071(4) 0.051(3) 0.011(3) -0.001(3) 0.009(3) C38 0.072 0.051 0.057 0.013 0.019 0.010 C39 0.049(4) 0.058(4) 0.066(4) 0.006(3) 0.007(3) 0.007(3) C40 0.061(4) 0.059(4) 0.064(4) -0.004(3) -0.011(3) -0.002(3) C41 0.051(4) 0.058(4) 0.066(4) 0.000(3) -0.002(3) 0.002(3) C42 0.054(4) 0.052(4) 0.052(3) 0.002(3) 0.002(3) 0.001(3) C43 0.053(4) 0.055(3) 0.046(3) 0.011(3) 0.010(3) 0.006(3) C44 0.054(4) 0.062(4) 0.050(3) 0.012(3) 0.003(3) 0.006(3) C45 0.070(5) 0.098(5) 0.070(4) 0.042(4) -0.003(4) -0.020(4) C46 0.050(4) 0.086(4) 0.058(4) 0.027(3) 0.004(3) 0.004(3) C47 0.051(4) 0.079(4) 0.052(3) 0.021(3) 0.009(3) 0.001(3) C48 0.060(4) 0.102(5) 0.076(4) 0.042(4) -0.014(4) -0.026(4) C49 0.069(4) 0.053(4) 0.069(4) 0.006(3) 0.011(3) 0.005(3) C50 0.078(5) 0.074(5) 0.129(6) 0.037(4) 0.020(5) 0.016(4) C51 0.072(5) 0.069(5) 0.138(6) 0.031(4) 0.020(4) 0.011(4) C52 0.072(5) 0.067(5) 0.132(6) 0.031(4) 0.030(4) 0.002(4) C53 0.080(5) 0.067(5) 0.131(6) 0.033(4) 0.006(5) 0.009(4) C54 0.055(4) 0.053(3) 0.044(3) 0.008(3) 0.006(3) 0.001(3) C55 0.051(3) 0.053(3) 0.043(3) 0.009(2) 0.006(3) 0.009(3) C56 0.058(4) 0.061(4) 0.053(3) 0.023(3) 0.008(3) 0.005(3) C57 0.071(4) 0.050(4) 0.075(4) 0.018(3) 0.004(3) 0.004(3) C58 0.054(3) 0.049(3) 0.043(3) 0.009(2) 0.005(3) 0.005(3) C60 0.095(5) 0.063(4) 0.104(5) -0.022(4) -0.030(4) 0.031(4) Cd1 0.0519(3) 0.0495(3) 0.0379(2) -0.00144(17) 0.00267(18) 0.0014(2) Cd2 0.0655(3) 0.0512(3) 0.0434(2) 0.00157(19) 0.0047(2) 0.0026(2) F1 0.074(3) 0.135(4) 0.093(3) 0.010(3) 0.004(2) -0.030(3) F2 0.068(3) 0.212(5) 0.062(3) 0.018(3) 0.020(2) 0.016(3) F3 0.049(3) 0.236(6) 0.082(3) 0.024(3) -0.006(2) 0.008(3) F4 0.149(5) 0.162(5) 0.051(2) -0.035(3) -0.016(3) 0.063(4) F5 0.124(4) 0.095(3) 0.091(3) -0.028(3) -0.017(3) 0.021(3) F6 0.111(4) 0.193(5) 0.081(3) -0.029(3) 0.002(3) 0.089(4) F7 0.207(6) 0.077(4) 0.324(8) -0.049(4) -0.154(6) 0.024(4) F8 0.119(5) 0.102(4) 0.330(8) 0.012(5) -0.075(5) -0.014(4) F9 0.259(7) 0.146(5) 0.335(8) -0.049(5) -0.231(7) 0.033(5) F10 0.380(9) 0.117(4) 0.135(5) -0.064(4) -0.106(5) 0.088(5) F11 0.428(10) 0.194(6) 0.122(5) -0.037(4) -0.122(6) 0.164(7) F12 0.418(13) 0.120(5) 0.070(3) 0.006(3) 0.037(6) 0.122(7) N1 0.050(3) 0.053(3) 0.036(2) 0.006(2) 0.003(2) 0.007(2) N2 0.068(4) 0.051(3) 0.052(3) 0.001(2) 0.006(3) 0.007(3) N3 0.062(4) 0.068(4) 0.044(3) 0.010(2) 0.003(3) -0.003(3) N4 0.076(4) 0.052(3) 0.063(3) 0.008(3) 0.011(3) 0.000(3) O1 0.045(3) 0.099(4) 0.086(3) 0.015(3) 0.019(2) 0.014(2) O2 0.059(3) 0.105(4) 0.071(3) 0.022(3) -0.002(2) 0.015(3) O3 0.111(4) 0.090(4) 0.050(3) -0.005(2) -0.009(3) 0.023(3) O4 0.079(3) 0.085(3) 0.050(2) 0.005(2) 0.000(2) 0.021(3) O5 0.062(3) 0.053(3) 0.117(4) 0.000(3) -0.013(3) 0.016(2) O6 0.071(3) 0.056(3) 0.080(3) -0.005(2) -0.016(3) 0.009(2) O7 0.077(3) 0.066(3) 0.078(3) -0.010(2) -0.010(3) 0.028(3) O8 0.076(3) 0.081(3) 0.052(3) -0.008(2) 0.002(2) 0.010(3) O9 0.049(2) 0.066(3) 0.042(2) 0.0141(18) 0.0064(18) 0.0024(19) O10 0.052(3) 0.056(3) 0.064(3) -0.005(2) 0.012(2) 0.002(2) O11 0.070(3) 0.053(3) 0.101(3) 0.011(2) 0.022(3) 0.001(2) O12 0.053(3) 0.079(3) 0.050(2) 0.029(2) 0.008(2) 0.007(2) _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 O4 1.231(7) . ? C1 O3 1.247(7) . ? C1 C2 1.495(8) . ? C1 Cd2 2.693(6) 2_646 ? C2 C4 1.363(8) . ? C2 C3 1.364(8) . ? C3 C6 1.366(8) . ? C3 H3 0.9300 . ? C4 C5 1.366(8) . ? C4 H4 0.9300 . ? C5 C7 1.377(8) . ? C5 H5 0.9300 . ? C6 C7 1.367(8) . ? C6 H6 0.9300 . ? C7 C8 1.548(8) . ? C8 C33 1.532(10) . ? C8 C32 1.530(10) . ? C8 C9 1.556(8) . ? C9 C10 1.364(8) . ? C9 C14 1.370(8) . ? C10 C11 1.372(8) . ? C10 H10 0.9300 . ? C11 C12 1.376(8) . ? C11 H11 0.9300 . ? C12 C13 1.356(8) . ? C12 C18 1.498(8) . ? C13 C14 1.376(8) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 O8 1.247(7) . ? C15 O7 1.252(7) . ? C15 C16 1.459(8) . ? C15 Cd2 2.688(7) . ? C16 C20 1.376(8) . ? C16 C17 1.375(9) . ? C17 C60 1.394(9) . ? C17 H17 0.9300 . ? C18 O2 1.226(7) . ? C18 O1 1.243(7) . ? C19 C20 1.371(9) . ? C19 C21 1.380(10) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C60 1.368(10) . ? C21 C22 1.530(9) . ? C22 C30 1.455(13) . ? C22 C31 1.499(15) . ? C22 C23 1.545(10) . ? C23 C24 1.366(11) . ? C23 C26 1.379(11) . ? C24 C25 1.373(9) . ? C24 H24 0.9300 . ? C25 C28 1.358(9) . ? C25 H25 0.9300 . ? C26 C27 1.402(10) . ? C26 H26 0.9300 . ? C27 C28 1.363(10) . ? C27 H27 0.9300 . ? C28 C29 1.502(9) . ? C29 O5 1.229(8) . ? C29 O6 1.239(7) . ? C29 Cd1 2.686(6) 3_576 ? C30 F9 1.250(14) . ? C30 F8 1.313(18) . ? C30 F7 1.428(14) . ? C31 F12 1.250(16) . ? C31 F10 1.389(16) . ? C31 F11 1.404(16) . ? C32 F2 1.319(8) . ? C32 F1 1.321(9) . ? C32 F3 1.334(8) . ? C33 F4 1.320(8) . ? C33 F6 1.327(9) . ? C33 F5 1.335(10) . ? C34 N1 1.328(7) . ? C34 C35 1.390(8) . ? C34 H34 0.9300 . ? C35 C38 1.354(8) . ? C35 H35 0.9300 . ? C36 N1 1.328(7) . ? C36 C37 1.345(8) . ? C36 H36 0.9300 . ? C37 C38 1.398(8) . ? C37 H37 0.9300 . ? C38 O9 1.350(6) . ? C39 N2 1.344(7) . ? C39 C42 1.353(8) . ? C39 H39 0.9300 . ? C40 N2 1.320(8) . ? C40 C41 1.359(8) . ? C40 H40 0.9300 . ? C41 C43 1.373(8) . ? C41 H41 0.9300 . ? C42 C43 1.402(8) . ? C42 H42 0.9300 . ? C43 O10 1.337(7) . ? C44 C45 1.347(9) . ? C44 O12 1.366(6) . ? C44 C46 1.369(8) . ? C45 C48 1.372(8) . ? C45 H45 0.9300 . ? C46 C47 1.359(8) . ? C46 H46 0.9300 . ? C47 N3 1.312(7) . ? C47 H47 0.9300 . ? C48 N3 1.306(7) . ? C48 H48 0.9300 . ? C49 C51 1.339(9) . ? C49 O11 1.372(7) . ? C49 C50 1.407(10) . ? C50 C52 1.300(9) . ? C50 H50 0.9300 . ? C51 C53 1.384(10) . ? C51 H51 0.9300 . ? C52 N4 1.309(8) . ? C52 H52 0.9300 . ? C53 N4 1.298(9) . ? C53 H53 0.9300 . ? C54 O10 1.429(7) . ? C54 C58 1.515(8) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 O9 1.434(6) . ? C55 C58 1.521(8) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 O12 1.425(6) . ? C56 C58 1.517(8) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 O11 1.427(7) . ? C57 C58 1.499(8) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C60 H60 0.9300 . ? Cd1 O1 2.193(4) . ? Cd1 O5 2.221(4) 3_576 ? Cd1 N3 2.221(5) 4_565 ? Cd1 N1 2.261(4) . ? Cd1 O6 2.488(4) 3_576 ? Cd1 C29 2.686(6) 3_576 ? Cd2 N2 2.263(5) . ? Cd2 N4 2.283(5) 1_565 ? Cd2 O4 2.339(4) 2_656 ? Cd2 O8 2.344(5) . ? Cd2 O3 2.349(4) 2_656 ? Cd2 O7 2.368(5) . ? Cd2 C1 2.693(6) 2_656 ? N3 Cd1 2.221(5) 4_566 ? N4 Cd2 2.283(5) 1_545 ? O3 Cd2 2.349(4) 2_646 ? O4 Cd2 2.339(4) 2_646 ? O5 Cd1 2.221(4) 3_576 ? O6 Cd1 2.488(4) 3_576 ? 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 O4 C1 O3 120.7(6) . . ? O4 C1 C2 121.1(6) . . ? O3 C1 C2 118.2(6) . . ? O4 C1 Cd2 60.2(3) . 2_646 ? O3 C1 Cd2 60.7(3) . 2_646 ? C2 C1 Cd2 176.2(4) . 2_646 ? C4 C2 C3 118.3(6) . . ? C4 C2 C1 120.2(6) . . ? C3 C2 C1 121.6(6) . . ? C2 C3 C6 120.9(6) . . ? C2 C3 H3 119.6 . . ? C6 C3 H3 119.6 . . ? C2 C4 C5 121.3(6) . . ? C2 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? C4 C5 C7 120.4(6) . . ? C4 C5 H5 119.8 . . ? C7 C5 H5 119.8 . . ? C3 C6 C7 121.1(6) . . ? C3 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C6 C7 C5 118.0(5) . . ? C6 C7 C8 118.1(6) . . ? C5 C7 C8 123.8(6) . . ? C33 C8 C32 109.0(7) . . ? C33 C8 C7 112.5(6) . . ? C32 C8 C7 106.9(6) . . ? C33 C8 C9 105.6(6) . . ? C32 C8 C9 112.0(6) . . ? C7 C8 C9 110.8(5) . . ? C10 C9 C14 118.0(6) . . ? C10 C9 C8 123.2(6) . . ? C14 C9 C8 118.8(5) . . ? C9 C10 C11 121.6(6) . . ? C9 C10 H10 119.2 . . ? C11 C10 H10 119.2 . . ? C10 C11 C12 120.1(5) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 118.4(6) . . ? C13 C12 C18 120.9(5) . . ? C11 C12 C18 120.7(5) . . ? C12 C13 C14 121.4(6) . . ? C12 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? C9 C14 C13 120.4(6) . . ? C9 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? O8 C15 O7 121.2(6) . . ? O8 C15 C16 119.1(6) . . ? O7 C15 C16 119.5(6) . . ? O8 C15 Cd2 60.7(3) . . ? O7 C15 Cd2 61.8(3) . . ? C16 C15 Cd2 164.5(5) . . ? C20 C16 C17 118.3(6) . . ? C20 C16 C15 120.1(6) . . ? C17 C16 C15 121.5(6) . . ? C16 C17 C60 120.3(6) . . ? C16 C17 H17 119.8 . . ? C60 C17 H17 119.8 . . ? O2 C18 O1 121.8(6) . . ? O2 C18 C12 121.0(6) . . ? O1 C18 C12 117.2(6) . . ? C20 C19 C21 120.9(7) . . ? C20 C19 H19 119.6 . . ? C21 C19 H19 119.6 . . ? C19 C20 C16 121.0(6) . . ? C19 C20 H20 119.5 . . ? C16 C20 H20 119.5 . . ? C60 C21 C19 118.3(7) . . ? C60 C21 C22 117.7(7) . . ? C19 C21 C22 123.8(7) . . ? C30 C22 C31 110.3(11) . . ? C30 C22 C21 111.0(9) . . ? C31 C22 C21 108.8(9) . . ? C30 C22 C23 111.3(9) . . ? C31 C22 C23 104.7(10) . . ? C21 C22 C23 110.4(6) . . ? C24 C23 C26 118.6(7) . . ? C24 C23 C22 120.2(8) . . ? C26 C23 C22 120.9(8) . . ? C23 C24 C25 120.7(8) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C28 C25 C24 121.8(7) . . ? C28 C25 H25 119.1 . . ? C24 C25 H25 119.1 . . ? C23 C26 C27 119.4(8) . . ? C23 C26 H26 120.3 . . ? C27 C26 H26 120.3 . . ? C28 C27 C26 121.2(8) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C25 C28 C27 118.1(7) . . ? C25 C28 C29 122.6(7) . . ? C27 C28 C29 119.3(7) . . ? O5 C29 O6 122.3(6) . . ? O5 C29 C28 119.3(6) . . ? O6 C29 C28 118.4(6) . . ? O5 C29 Cd1 54.9(3) . 3_576 ? O6 C29 Cd1 67.4(3) . 3_576 ? C28 C29 Cd1 173.9(5) . 3_576 ? F9 C30 F8 107.8(14) . . ? F9 C30 F7 103.4(11) . . ? F8 C30 F7 101.1(12) . . ? F9 C30 C22 121.8(14) . . ? F8 C30 C22 112.5(13) . . ? F7 C30 C22 107.9(11) . . ? F12 C31 F10 104.3(13) . . ? F12 C31 F11 107.9(15) . . ? F10 C31 F11 99.8(11) . . ? F12 C31 C22 119.1(13) . . ? F10 C31 C22 114.3(13) . . ? F11 C31 C22 109.7(11) . . ? F2 C32 F1 107.5(7) . . ? F2 C32 F3 106.2(6) . . ? F1 C32 F3 106.0(7) . . ? F2 C32 C8 113.9(7) . . ? F1 C32 C8 111.8(6) . . ? F3 C32 C8 110.9(7) . . ? F4 C33 F6 106.5(7) . . ? F4 C33 F5 107.0(7) . . ? F6 C33 F5 106.8(8) . . ? F4 C33 C8 111.3(7) . . ? F6 C33 C8 113.5(7) . . ? F5 C33 C8 111.4(7) . . ? N1 C34 C35 122.7(6) . . ? N1 C34 H34 118.6 . . ? C35 C34 H34 118.6 . . ? C38 C35 C34 119.1(6) . . ? C38 C35 H35 120.5 . . ? C34 C35 H35 120.5 . . ? N1 C36 C37 125.6(5) . . ? N1 C36 H36 117.2 . . ? C37 C36 H36 117.2 . . ? C36 C37 C38 117.4(6) . . ? C36 C37 H37 121.3 . . ? C38 C37 H37 121.3 . . ? O9 C38 C35 125.4(6) . . ? O9 C38 C37 115.8(6) . . ? C35 C38 C37 118.8(5) . . ? N2 C39 C42 124.1(6) . . ? N2 C39 H39 118.0 . . ? C42 C39 H39 118.0 . . ? N2 C40 C41 123.7(6) . . ? N2 C40 H40 118.2 . . ? C41 C40 H40 118.2 . . ? C40 C41 C43 119.4(6) . . ? C40 C41 H41 120.3 . . ? C43 C41 H41 120.3 . . ? C39 C42 C43 118.0(6) . . ? C39 C42 H42 121.0 . . ? C43 C42 H42 121.0 . . ? O10 C43 C41 117.6(6) . . ? O10 C43 C42 124.4(6) . . ? C41 C43 C42 118.0(6) . . ? C45 C44 O12 125.1(6) . . ? C45 C44 C46 118.4(6) . . ? O12 C44 C46 116.5(6) . . ? C44 C45 C48 118.0(6) . . ? C44 C45 H45 121.0 . . ? C48 C45 H45 121.0 . . ? C47 C46 C44 118.6(6) . . ? C47 C46 H46 120.7 . . ? C44 C46 H46 120.7 . . ? N3 C47 C46 124.2(6) . . ? N3 C47 H47 117.9 . . ? C46 C47 H47 117.9 . . ? N3 C48 C45 124.9(7) . . ? N3 C48 H48 117.5 . . ? C45 C48 H48 117.5 . . ? C51 C49 O11 117.1(7) . . ? C51 C49 C50 116.5(7) . . ? O11 C49 C50 126.2(6) . . ? C52 C50 C49 118.6(7) . . ? C52 C50 H50 120.7 . . ? C49 C50 H50 120.7 . . ? C49 C51 C53 118.9(8) . . ? C49 C51 H51 120.6 . . ? C53 C51 H51 120.6 . . ? C50 C52 N4 126.6(8) . . ? C50 C52 H52 116.7 . . ? N4 C52 H52 116.7 . . ? N4 C53 C51 124.1(7) . . ? N4 C53 H53 117.9 . . ? C51 C53 H53 117.9 . . ? O10 C54 C58 108.6(5) . . ? O10 C54 H54A 110.0 . . ? C58 C54 H54A 110.0 . . ? O10 C54 H54B 110.0 . . ? C58 C54 H54B 110.0 . . ? H54A C54 H54B 108.3 . . ? O9 C55 C58 107.0(4) . . ? O9 C55 H55A 110.3 . . ? C58 C55 H55A 110.3 . . ? O9 C55 H55B 110.3 . . ? C58 C55 H55B 110.3 . . ? H55A C55 H55B 108.6 . . ? O12 C56 C58 108.0(5) . . ? O12 C56 H56A 110.1 . . ? C58 C56 H56A 110.1 . . ? O12 C56 H56B 110.1 . . ? C58 C56 H56B 110.1 . . ? H56A C56 H56B 108.4 . . ? O11 C57 C58 112.4(5) . . ? O11 C57 H57A 109.1 . . ? C58 C57 H57A 109.1 . . ? O11 C57 H57B 109.1 . . ? C58 C57 H57B 109.1 . . ? H57A C57 H57B 107.9 . . ? C57 C58 C54 105.1(5) . . ? C57 C58 C56 112.6(5) . . ? C54 C58 C56 110.9(5) . . ? C57 C58 C55 111.5(5) . . ? C54 C58 C55 111.4(5) . . ? C56 C58 C55 105.5(5) . . ? C21 C60 C17 120.8(7) . . ? C21 C60 H60 119.6 . . ? C17 C60 H60 119.6 . . ? O1 Cd1 O5 105.41(18) . 3_576 ? O1 Cd1 N3 112.06(19) . 4_565 ? O5 Cd1 N3 129.94(18) 3_576 4_565 ? O1 Cd1 N1 87.45(17) . . ? O5 Cd1 N1 106.16(18) 3_576 . ? N3 Cd1 N1 107.45(18) 4_565 . ? O1 Cd1 O6 157.81(17) . 3_576 ? O5 Cd1 O6 54.29(15) 3_576 3_576 ? N3 Cd1 O6 89.69(17) 4_565 3_576 ? N1 Cd1 O6 90.16(16) . 3_576 ? O1 Cd1 C29 131.7(2) . 3_576 ? O5 Cd1 C29 26.93(18) 3_576 3_576 ? N3 Cd1 C29 111.40(19) 4_565 3_576 ? N1 Cd1 C29 98.75(18) . 3_576 ? O6 Cd1 C29 27.36(17) 3_576 3_576 ? N2 Cd2 N4 100.2(2) . 1_565 ? N2 Cd2 O4 94.22(17) . 2_656 ? N4 Cd2 O4 143.56(18) 1_565 2_656 ? N2 Cd2 O8 139.50(18) . . ? N4 Cd2 O8 91.21(19) 1_565 . ? O4 Cd2 O8 99.21(16) 2_656 . ? N2 Cd2 O3 118.54(19) . 2_656 ? N4 Cd2 O3 89.18(18) 1_565 2_656 ? O4 Cd2 O3 54.70(16) 2_656 2_656 ? O8 Cd2 O3 100.19(17) . 2_656 ? N2 Cd2 O7 84.69(17) . . ? N4 Cd2 O7 99.16(19) 1_565 . ? O4 Cd2 O7 115.47(17) 2_656 . ? O8 Cd2 O7 55.04(15) . . ? O3 Cd2 O7 153.69(18) 2_656 . ? N2 Cd2 C15 112.4(2) . . ? N4 Cd2 C15 92.6(2) 1_565 . ? O4 Cd2 C15 112.49(18) 2_656 . ? O8 Cd2 C15 27.64(16) . . ? O3 Cd2 C15 127.8(2) 2_656 . ? O7 Cd2 C15 27.76(16) . . ? N2 Cd2 C1 107.10(18) . 2_656 ? N4 Cd2 C1 116.5(2) 1_565 2_656 ? O4 Cd2 C1 27.17(16) 2_656 2_656 ? O8 Cd2 C1 101.93(17) . 2_656 ? O3 Cd2 C1 27.56(17) 2_656 2_656 ? O7 Cd2 C1 138.80(19) . 2_656 ? C15 Cd2 C1 125.0(2) . 2_656 ? C34 N1 C36 116.4(5) . . ? C34 N1 Cd1 118.0(4) . . ? C36 N1 Cd1 125.5(4) . . ? C40 N2 C39 116.8(5) . . ? C40 N2 Cd2 126.9(4) . . ? C39 N2 Cd2 116.3(4) . . ? C48 N3 C47 115.7(5) . . ? C48 N3 Cd1 120.2(4) . 4_566 ? C47 N3 Cd1 124.1(4) . 4_566 ? C53 N4 C52 115.1(6) . . ? C53 N4 Cd2 126.2(5) . 1_545 ? C52 N4 Cd2 118.7(5) . 1_545 ? C18 O1 Cd1 104.6(4) . . ? C1 O3 Cd2 91.8(4) . 2_646 ? C1 O4 Cd2 92.7(4) . 2_646 ? C29 O5 Cd1 98.1(4) . 3_576 ? C29 O6 Cd1 85.3(4) . 3_576 ? C15 O7 Cd2 90.5(4) . . ? C15 O8 Cd2 91.7(4) . . ? C38 O9 C55 116.9(5) . . ? C43 O10 C54 117.4(5) . . ? C49 O11 C57 118.7(5) . . ? C44 O12 C56 115.8(5) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 -0.045 0.250 676 118 ' ' 2 0.000 0.000 0.500 135 9 ' ' 3 0.500 0.015 0.750 676 118 ' ' 4 0.127 0.218 0.518 12 1 ' ' 5 0.126 0.284 0.018 12 1 ' ' 6 1.000 0.500 0.000 134 9 ' ' 7 0.873 0.718 0.982 12 1 ' ' 8 0.873 0.782 0.482 11 1 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.036 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.091 # Attachment '- 2.cif' data_hjs _database_code_depnum_ccdc_archive 'CCDC 819045' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_sum 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_weight 1449.75 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' Cd Cd -0.8075 1.2024 '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 'C 2/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 20.5470(15) _cell_length_b 19.6754(14) _cell_length_c 36.407(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.4840(10) _cell_angle_gamma 90.00 _cell_volume 14557.3(18) _cell_formula_units_Z 8 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 8153 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 22.48 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5776 _exptl_absorpt_coefficient_mu 0.668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8455 _exptl_absorpt_correction_T_max 0.8616 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 38949 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0657 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.00 _reflns_number_total 14271 _reflns_number_gt 8529 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SMART (Bruker, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0512P)^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 14271 _refine_ls_number_parameters 833 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1198 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.034 _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 C40 C 0.3013(3) 0.5287(2) 0.51958(14) 0.0620(13) Uani 1 1 d . . . O4 O 0.26942(17) 0.56232(18) 0.49414(11) 0.0819(11) Uani 1 1 d . . . O3 O 0.36206(17) 0.53472(17) 0.52810(9) 0.076 Uani 1 1 d U . . C1 C 0.3089(2) 0.7701(2) 0.45765(14) 0.0656(13) Uani 1 1 d . . . H1 H 0.3411 0.7844 0.4767 0.079 Uiso 1 1 calc R . . C2 C 0.2709(2) 0.8183(2) 0.43813(14) 0.0635(13) Uani 1 1 d . . . H2 H 0.2773 0.8640 0.4441 0.076 Uiso 1 1 calc R . . C3 C 0.2229(2) 0.7991(2) 0.40952(12) 0.0502(11) Uani 1 1 d . . . C4 C 0.2160(2) 0.7304(2) 0.40161(13) 0.0568(12) Uani 1 1 d . . . H4 H 0.1847 0.7152 0.3823 0.068 Uiso 1 1 calc R . . C5 C 0.2563(2) 0.6855(2) 0.42288(13) 0.0605(13) Uani 1 1 d . . . H5 H 0.2511 0.6395 0.4173 0.073 Uiso 1 1 calc R . . C6 C 0.1355(2) 0.8288(2) 0.36237(13) 0.0583(12) Uani 1 1 d . . . H6A H 0.1096 0.7928 0.3713 0.070 Uiso 1 1 calc R . . H6B H 0.1541 0.8119 0.3412 0.070 Uiso 1 1 calc R . . C7 C 0.0926(2) 0.8897(2) 0.35119(12) 0.0480(11) Uani 1 1 d U . . C8 C 0.0381(2) 0.8700(2) 0.31925(13) 0.0572(12) Uani 1 1 d . . . H8B H -0.0003 0.8984 0.3201 0.069 Uiso 1 1 calc R . . H8A H 0.0534 0.8774 0.2956 0.069 Uiso 1 1 calc R . . C9 C -0.0270(2) 0.7735(2) 0.29759(12) 0.0527(11) Uani 1 1 d . . . C10 C -0.0764(2) 0.8093(2) 0.27688(13) 0.0589(12) Uani 1 1 d . . . H10 H -0.0781 0.8564 0.2782 0.071 Uiso 1 1 calc R . . C11 C -0.1232(2) 0.7737(2) 0.25412(12) 0.0562(12) Uani 1 1 d . . . H11 H -0.1569 0.7981 0.2401 0.067 Uiso 1 1 calc R . . C12 C -0.0738(2) 0.6735(2) 0.27084(13) 0.0592(12) Uani 1 1 d . . . H12 H -0.0719 0.6266 0.2684 0.071 Uiso 1 1 calc R . . C13 C -0.0265(2) 0.7044(2) 0.29448(13) 0.0605(12) Uani 1 1 d . . . H13 H 0.0063 0.6790 0.3085 0.073 Uiso 1 1 calc R . . C14 C 0.1283(2) 0.9510(2) 0.33882(15) 0.0730(14) Uani 1 1 d U . . H14B H 0.0967 0.9850 0.3283 0.088 Uiso 1 1 calc R . . H14A H 0.1561 0.9709 0.3599 0.088 Uiso 1 1 calc R . . C15 C 0.1918(3) 0.9799(2) 0.29108(14) 0.0681(14) Uani 1 1 d . . . C16 C 0.2432(3) 0.9610(3) 0.27495(16) 0.0895(18) Uani 1 1 d . . . H16 H 0.2595 0.9169 0.2775 0.107 Uiso 1 1 calc R . . C17 C 0.2714(3) 1.0081(3) 0.25453(16) 0.0877(17) Uani 1 1 d . . . H17 H 0.3078 0.9943 0.2440 0.105 Uiso 1 1 calc R . . C18 C 0.2009(3) 1.0888(3) 0.26444(15) 0.0806(16) Uani 1 1 d . . . H18 H 0.1842 1.1327 0.2609 0.097 Uiso 1 1 calc R . . C19 C 0.1701(3) 1.0434(3) 0.28720(15) 0.0810(16) Uani 1 1 d . . . H19 H 0.1356 1.0581 0.2991 0.097 Uiso 1 1 calc R . . C20 C 0.0583(2) 0.9090(2) 0.38559(12) 0.0644(13) Uani 1 1 d . . . H20B H 0.0286 0.8732 0.3908 0.077 Uiso 1 1 calc R . . H20A H 0.0910 0.9158 0.4074 0.077 Uiso 1 1 calc R . . C21A C -0.0168(9) 0.9941(8) 0.3982(5) 0.058(6) Uani 0.56(3) 1 d PG . 1 C22A C -0.0572(11) 1.0485(9) 0.3855(4) 0.087(6) Uani 0.56(3) 1 d PG . 1 H22 H -0.0575 1.0648 0.3615 0.104 Uiso 0.56(3) 1 calc PR . 1 C23A C -0.0970(10) 1.0784(10) 0.4086(4) 0.092(7) Uani 0.56(3) 1 d PG . 1 H23 H -0.1240 1.1148 0.4001 0.111 Uiso 0.56(3) 1 calc PR . 1 N4A N -0.0965(8) 1.0541(11) 0.4445(4) 0.054(6) Uani 0.56(3) 1 d PG . 1 C24A C -0.0562(8) 0.9997(10) 0.4572(4) 0.058(5) Uani 0.56(3) 1 d PG . 1 H24 H -0.0558 0.9834 0.4812 0.070 Uiso 0.56(3) 1 calc PR . 1 C25A C -0.0163(8) 0.9698(8) 0.4341(5) 0.052(4) Uani 0.56(3) 1 d PG . 1 H25 H 0.0107 0.9334 0.4426 0.063 Uiso 0.56(3) 1 calc PR . 1 C21B C -0.0066(15) 0.9943(16) 0.4081(10) 0.083(9) Uani 0.44(3) 1 d P . 2 C22B C -0.0223(16) 1.0620(12) 0.4003(8) 0.097(7) Uani 0.44(3) 1 d P . 2 H22A H -0.0088 1.0859 0.3807 0.116 Uiso 0.44(3) 1 calc PR . 2 C23B C -0.0576(16) 1.0881(11) 0.4232(8) 0.097(8) Uani 0.44(3) 1 d P . 2 H23A H -0.0628 1.1349 0.4205 0.116 Uiso 0.44(3) 1 calc PR . 2 N4B N -0.0855(14) 1.0649(15) 0.4474(6) 0.055(6) Uani 0.44(3) 1 d P . 2 C24B C -0.0764(15) 1.0021(16) 0.4502(8) 0.067(8) Uani 0.44(3) 1 d P . 2 H24A H -0.0999 0.9804 0.4667 0.080 Uiso 0.44(3) 1 calc PR . 2 C25B C -0.0364(17) 0.9593(13) 0.4324(8) 0.078(9) Uani 0.44(3) 1 d P . 2 H25A H -0.0312 0.9129 0.4368 0.094 Uiso 0.44(3) 1 calc PR . 2 C26 C 0.4517(3) 0.7041(2) 0.52823(15) 0.0622(13) Uani 1 1 d . . . C27 C 0.5041(2) 0.7453(2) 0.55058(13) 0.0608(13) Uani 1 1 d . . . C28 C 0.5669(2) 0.7452(2) 0.54268(14) 0.0686(14) Uani 1 1 d . . . H28 H 0.5775 0.7184 0.5233 0.082 Uiso 1 1 calc R . . C29 C 0.6149(3) 0.7842(3) 0.56291(15) 0.0795(16) Uani 1 1 d . . . H29 H 0.6573 0.7837 0.5568 0.095 Uiso 1 1 calc R . . C30 C 0.6016(3) 0.8239(3) 0.59187(14) 0.0750(15) Uani 1 1 d . . . C31 C 0.5394(3) 0.8235(3) 0.60054(15) 0.0875(18) Uani 1 1 d . . . H31 H 0.5297 0.8490 0.6205 0.105 Uiso 1 1 calc R . . C32 C 0.4900(3) 0.7849(3) 0.57967(16) 0.0801(16) Uani 1 1 d . . . H32 H 0.4474 0.7860 0.5854 0.096 Uiso 1 1 calc R . . C33 C 0.6580(3) 0.8648(3) 0.61344(15) 0.0834(18) Uani 1 1 d . . . C34 C 0.6989(3) 0.9007(3) 0.58706(15) 0.0799(16) Uani 1 1 d . . . C35 C 0.7667(3) 0.9082(3) 0.59495(15) 0.0938(19) Uani 1 1 d . . . H35 H 0.7899 0.8865 0.6155 0.113 Uiso 1 1 calc R . . C36 C 0.7997(3) 0.9477(3) 0.57229(16) 0.0854(17) Uani 1 1 d . . . H36 H 0.8452 0.9520 0.5776 0.102 Uiso 1 1 calc R . . C37 C 0.7662(3) 0.9808(2) 0.54192(14) 0.0676(14) Uani 1 1 d . . . C38 C 0.6990(3) 0.9722(3) 0.53400(14) 0.0742(15) Uani 1 1 d . . . H38 H 0.6755 0.9940 0.5136 0.089 Uiso 1 1 calc R . . C39 C 0.6665(3) 0.9316(3) 0.55612(15) 0.0815(16) Uani 1 1 d . . . H39 H 0.6214 0.9251 0.5498 0.098 Uiso 1 1 calc R . . C41 C 0.6995(4) 0.8136(4) 0.6391(2) 0.110(2) Uani 1 1 d . . . C42 C 0.6346(4) 0.9216(4) 0.63706(19) 0.109(3) Uani 1 1 d . . . C43 C -0.2963(3) 0.7265(3) 0.17526(15) 0.0676(14) Uani 1 1 d . . . C44 C -0.3514(2) 0.7640(2) 0.15182(14) 0.0661(13) Uani 1 1 d . . . C45 C -0.4077(3) 0.7305(3) 0.13693(19) 0.104(2) Uani 1 1 d . . . H45 H -0.4118 0.6844 0.1418 0.125 Uiso 1 1 calc R . . C46 C -0.4583(3) 0.7635(3) 0.1150(2) 0.117(2) Uani 1 1 d . . . H46 H -0.4956 0.7393 0.1050 0.141 Uiso 1 1 calc R . . C47 C -0.4546(3) 0.8316(3) 0.10750(17) 0.0899(19) Uani 1 1 d . . . C48 C -0.3985(3) 0.8657(3) 0.12245(16) 0.0818(16) Uani 1 1 d . . . H48 H -0.3947 0.9119 0.1178 0.098 Uiso 1 1 calc R . . C49 C -0.3473(2) 0.8320(2) 0.14446(14) 0.0685(14) Uani 1 1 d . . . H49 H -0.3098 0.8560 0.1543 0.082 Uiso 1 1 calc R . . C50 C -0.5097(3) 0.8729(3) 0.0832(2) 0.103(2) Uani 1 1 d . . . C51 C -0.5330(3) 0.9316(3) 0.10681(17) 0.0869(18) Uani 1 1 d . . . C52 C -0.5313(3) 0.9224(3) 0.14446(17) 0.0878(18) Uani 1 1 d . . . H52 H -0.5121 0.8832 0.1555 0.105 Uiso 1 1 calc R . . C53 C -0.5571(3) 0.9691(3) 0.16605(15) 0.0808(16) Uani 1 1 d . . . H53 H -0.5547 0.9615 0.1914 0.097 Uiso 1 1 calc R . . C54 C -0.5864(2) 1.0271(2) 0.15061(14) 0.0610(13) Uani 1 1 d . . . C55 C -0.5876(2) 1.0367(3) 0.11328(15) 0.0778(16) Uani 1 1 d . . . H55 H -0.6071 1.0758 0.1023 0.093 Uiso 1 1 calc R . . C56 C -0.5608(3) 0.9902(3) 0.09154(15) 0.098(2) Uani 1 1 d . . . H56 H -0.5616 0.9987 0.0663 0.118 Uiso 1 1 calc R . . C57 C -0.6215(2) 1.0745(2) 0.17374(15) 0.0618(13) Uani 1 1 d . . . C58 C -0.5700(5) 0.8301(6) 0.0706(3) 0.153(4) Uani 1 1 d . . . C59 C -0.4811(5) 0.8984(5) 0.0488(2) 0.126(3) Uani 1 1 d . . . Cd1 Cd 0.362869(16) 0.625295(15) 0.486434(9) 0.05192(11) Uani 1 1 d U . . Cd2 Cd -0.199876(16) 0.647828(16) 0.211822(9) 0.05410(12) Uani 1 1 d U . . F1 F 0.7328(2) 0.7715(2) 0.62090(12) 0.1201(13) Uani 1 1 d . . . F2 F 0.7426(2) 0.8427(2) 0.66578(10) 0.1514(18) Uani 1 1 d . . . F3 F 0.6610(2) 0.77446(18) 0.65728(9) 0.1343(15) Uani 1 1 d . . . F4 F 0.6098(2) 0.89848(19) 0.66682(10) 0.1447(17) Uani 1 1 d . . . F5 F 0.6843(2) 0.96328(19) 0.65089(9) 0.1340(15) Uani 1 1 d . . . F6 F 0.5886(2) 0.95916(18) 0.61760(11) 0.1128(13) Uani 1 1 d . . . F7 F -0.5600(2) 0.7788(3) 0.04882(14) 0.201(3) Uani 1 1 d . . . F8 F -0.5943(2) 0.8024(3) 0.09977(17) 0.152(2) Uani 1 1 d . . . F9 F -0.6203(2) 0.8663(2) 0.05338(15) 0.194(3) Uani 1 1 d . . . F10 F -0.4536(2) 0.8471(2) 0.03291(11) 0.173(2) Uani 1 1 d . . . F11 F -0.4401(3) 0.9480(3) 0.05575(12) 0.1443(18) Uani 1 1 d . . . F12 F -0.5302(2) 0.9196(3) 0.02196(10) 0.182(2) Uani 1 1 d . . . N1 N 0.30256(17) 0.70305(17) 0.45096(10) 0.0543(9) Uani 1 1 d . . . N2 N -0.12349(17) 0.70676(18) 0.25078(10) 0.0521(9) Uani 1 1 d . . . N3 N 0.2511(2) 1.0720(2) 0.24843(11) 0.0646(11) Uani 1 1 d . . . O1 O 0.46705(16) 0.66712(18) 0.50316(11) 0.0814(10) Uani 1 1 d . . . O2 O 0.39441(17) 0.70728(18) 0.53502(9) 0.0841(10) Uani 1 1 d U . . O5 O -0.24917(18) 0.75839(18) 0.19180(10) 0.0849(10) Uani 1 1 d U . . O6 O -0.29941(17) 0.66327(17) 0.17623(10) 0.084 Uani 1 1 d . . . O7 O -0.62447(19) 1.05864(16) 0.20592(11) 0.0839(11) Uani 1 1 d . . . O8 O -0.6459(2) 1.12739(18) 0.16021(10) 0.0974(13) Uani 1 1 d . . . O9 O 0.18700(15) 0.84887(14) 0.39108(9) 0.0602(8) Uani 1 1 d . . . O10 O 0.02083(16) 0.80106(15) 0.32244(9) 0.0729(9) Uani 1 1 d . . . O11 O 0.16659(18) 0.93014(16) 0.31216(10) 0.0820(11) Uani 1 1 d . . . O12 O 0.0242(2) 0.96832(18) 0.37639(10) 0.0978(13) 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 C40 0.070(4) 0.062(3) 0.059(3) -0.012(3) 0.025(3) -0.024(3) O4 0.068(2) 0.086(3) 0.094(3) 0.030(2) 0.020(2) -0.012(2) O3 0.067 0.090 0.072 -0.014 0.010 0.032 C1 0.060(3) 0.056(3) 0.073(4) -0.012(3) -0.014(3) -0.004(3) C2 0.065(3) 0.039(2) 0.081(4) -0.007(2) -0.009(3) -0.001(2) C3 0.046(3) 0.047(3) 0.056(3) -0.003(2) 0.002(2) 0.001(2) C4 0.056(3) 0.049(3) 0.061(3) -0.006(2) -0.006(2) -0.006(2) C5 0.064(3) 0.043(3) 0.073(4) -0.009(2) 0.004(3) -0.004(2) C6 0.056(3) 0.049(3) 0.066(3) -0.005(2) -0.001(3) -0.001(2) C7 0.050(3) 0.042(2) 0.051(3) 0.0053(19) 0.002(2) -0.0029(19) C8 0.061(3) 0.051(3) 0.058(3) 0.009(2) 0.004(2) 0.001(2) C9 0.053(3) 0.057(3) 0.047(3) 0.003(2) 0.002(2) -0.005(2) C10 0.064(3) 0.049(3) 0.064(3) -0.001(2) 0.008(3) -0.003(2) C11 0.051(3) 0.058(3) 0.059(3) 0.004(2) 0.006(2) 0.000(2) C12 0.067(3) 0.048(3) 0.063(3) 0.003(2) 0.011(3) 0.002(3) C13 0.062(3) 0.056(3) 0.061(3) 0.007(2) 0.000(3) 0.002(2) C14 0.067(3) 0.066(3) 0.088(4) -0.011(3) 0.021(3) -0.007(2) C15 0.084(4) 0.054(3) 0.068(4) 0.000(3) 0.016(3) -0.016(3) C16 0.091(4) 0.080(4) 0.107(5) 0.023(3) 0.047(4) -0.006(3) C17 0.082(4) 0.084(4) 0.101(5) 0.024(3) 0.028(4) -0.002(3) C18 0.080(4) 0.069(3) 0.097(4) 0.003(3) 0.026(4) -0.009(3) C19 0.069(4) 0.091(4) 0.089(4) 0.000(3) 0.036(3) 0.001(3) C20 0.076(3) 0.064(3) 0.050(3) 0.005(2) -0.001(3) 0.008(3) C21A 0.079(12) 0.059(10) 0.042(9) -0.001(6) 0.026(8) 0.020(7) C22A 0.115(14) 0.089(11) 0.061(9) 0.030(8) 0.029(9) 0.059(10) C23A 0.119(14) 0.090(10) 0.073(11) 0.034(8) 0.032(9) 0.058(11) N4A 0.067(10) 0.040(8) 0.057(9) 0.001(6) 0.020(6) 0.001(8) C24A 0.049(9) 0.070(9) 0.050(9) 0.009(7) -0.007(7) 0.025(7) C25A 0.047(9) 0.052(7) 0.058(9) 0.013(6) 0.006(7) 0.002(6) C21B 0.078(14) 0.11(2) 0.067(17) -0.001(13) 0.021(13) 0.030(13) C22B 0.12(2) 0.095(13) 0.084(16) -0.004(12) 0.043(14) 0.002(13) C23B 0.14(2) 0.072(10) 0.092(17) -0.006(10) 0.053(16) 0.004(12) N4B 0.057(10) 0.045(11) 0.072(13) -0.001(8) 0.033(9) -0.009(8) C24B 0.070(18) 0.092(14) 0.040(10) 0.019(10) 0.011(12) 0.040(14) C25B 0.086(18) 0.084(15) 0.065(14) 0.005(11) 0.014(12) 0.042(15) C26 0.059(3) 0.062(3) 0.064(4) 0.021(3) 0.003(3) -0.017(3) C27 0.067(3) 0.059(3) 0.056(3) 0.011(2) 0.010(3) -0.019(3) C28 0.064(3) 0.079(3) 0.061(3) -0.009(3) 0.007(3) -0.018(3) C29 0.069(4) 0.097(4) 0.074(4) -0.004(3) 0.014(3) -0.028(3) C30 0.084(4) 0.084(4) 0.058(3) 0.006(3) 0.014(3) -0.042(3) C31 0.111(5) 0.086(4) 0.071(4) -0.007(3) 0.031(4) -0.041(4) C32 0.082(4) 0.074(3) 0.088(4) 0.003(3) 0.024(3) -0.030(3) C33 0.106(5) 0.089(4) 0.053(3) 0.008(3) 0.007(3) -0.049(4) C34 0.091(4) 0.088(4) 0.057(4) 0.011(3) -0.002(3) -0.046(3) C35 0.099(5) 0.099(4) 0.074(4) 0.024(3) -0.018(3) -0.045(4) C36 0.075(4) 0.096(4) 0.082(4) 0.011(3) 0.001(3) -0.043(3) C37 0.071(4) 0.066(3) 0.065(4) -0.003(3) 0.010(3) -0.027(3) C38 0.075(4) 0.086(4) 0.060(3) 0.013(3) 0.005(3) -0.029(3) C39 0.078(4) 0.097(4) 0.067(4) 0.011(3) 0.002(3) -0.040(3) C41 0.130(7) 0.112(6) 0.079(5) 0.023(5) -0.009(5) -0.059(5) C42 0.157(8) 0.110(6) 0.065(5) -0.004(4) 0.029(5) -0.070(6) C43 0.058(3) 0.067(3) 0.080(4) 0.000(3) 0.017(3) 0.012(3) C44 0.056(3) 0.059(3) 0.083(4) -0.016(3) 0.009(3) 0.011(3) C45 0.068(4) 0.063(3) 0.170(7) -0.023(4) -0.025(4) 0.014(3) C46 0.067(4) 0.090(5) 0.180(7) -0.047(5) -0.029(4) 0.017(4) C47 0.072(4) 0.084(4) 0.105(5) -0.044(4) -0.017(3) 0.034(3) C48 0.078(4) 0.071(3) 0.091(4) -0.013(3) -0.003(3) 0.025(3) C49 0.062(3) 0.068(3) 0.073(4) -0.016(3) 0.004(3) 0.006(3) C50 0.083(4) 0.118(5) 0.100(5) -0.032(4) -0.014(4) 0.054(4) C51 0.086(4) 0.095(4) 0.074(4) -0.022(3) -0.009(3) 0.047(3) C52 0.098(4) 0.071(4) 0.093(5) 0.004(3) 0.010(4) 0.045(3) C53 0.097(4) 0.073(3) 0.074(4) 0.005(3) 0.019(3) 0.033(3) C54 0.054(3) 0.061(3) 0.069(4) -0.001(3) 0.011(3) 0.015(2) C55 0.078(4) 0.085(4) 0.071(4) 0.007(3) 0.013(3) 0.044(3) C56 0.103(5) 0.122(5) 0.066(4) -0.002(3) 0.001(3) 0.065(4) C57 0.055(3) 0.060(3) 0.071(4) -0.002(3) 0.011(3) 0.006(2) C58 0.081(7) 0.168(10) 0.193(11) -0.065(8) -0.034(7) 0.047(7) C59 0.126(7) 0.163(8) 0.083(6) -0.022(6) -0.004(6) 0.087(6) Cd1 0.0468(2) 0.0523(2) 0.0582(2) 0.00230(16) 0.01268(16) -0.00170(15) Cd2 0.0526(2) 0.0500(2) 0.0616(2) -0.00050(16) 0.01459(17) -0.00191(16) F1 0.121(3) 0.121(3) 0.108(3) 0.031(2) -0.015(2) -0.037(3) F2 0.196(4) 0.157(3) 0.080(3) 0.035(2) -0.050(3) -0.090(3) F3 0.175(4) 0.134(3) 0.088(3) 0.047(2) 0.003(3) -0.068(3) F4 0.233(5) 0.136(3) 0.075(2) -0.013(2) 0.055(3) -0.083(3) F5 0.182(4) 0.128(3) 0.087(3) -0.023(2) 0.006(2) -0.088(3) F6 0.150(4) 0.095(3) 0.097(3) -0.011(2) 0.033(3) -0.046(2) F7 0.157(4) 0.201(4) 0.216(5) -0.146(4) -0.071(4) 0.069(4) F8 0.069(3) 0.143(4) 0.229(6) -0.065(4) -0.022(3) 0.015(3) F9 0.125(4) 0.213(5) 0.210(5) -0.084(4) -0.092(4) 0.086(3) F10 0.174(4) 0.233(5) 0.107(3) -0.060(3) 0.007(3) 0.121(4) F11 0.163(5) 0.191(5) 0.085(3) 0.006(3) 0.037(3) 0.063(4) F12 0.186(4) 0.271(6) 0.077(3) -0.029(3) -0.021(3) 0.140(4) N1 0.056(2) 0.046(2) 0.060(3) -0.0023(18) 0.004(2) -0.0013(18) N2 0.057(2) 0.050(2) 0.051(2) -0.0013(18) 0.0129(19) -0.0035(19) N3 0.062(3) 0.070(3) 0.064(3) 0.002(2) 0.017(2) -0.012(2) O1 0.058(2) 0.084(2) 0.100(3) -0.018(2) 0.008(2) -0.0167(19) O2 0.064(2) 0.1126(19) 0.076(2) -0.0152(18) 0.010(2) -0.026(2) O5 0.066(2) 0.083(2) 0.099(3) -0.003(2) -0.010(2) 0.0077(19) O6 0.070 0.065 0.113 0.014 -0.002 0.007 O7 0.110(3) 0.067(2) 0.084(3) 0.008(2) 0.046(2) 0.022(2) O8 0.131(3) 0.088(3) 0.076(3) 0.012(2) 0.024(2) 0.065(2) O9 0.0559(19) 0.0439(17) 0.075(2) -0.0008(16) -0.0090(17) -0.0006(15) O10 0.080(2) 0.0531(19) 0.078(2) 0.0090(17) -0.015(2) -0.0081(18) O11 0.088(3) 0.064(2) 0.102(3) -0.006(2) 0.041(2) -0.0070(19) O12 0.126(3) 0.086(3) 0.090(3) 0.018(2) 0.043(3) 0.044(2) _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 C40 O4 1.243(6) . ? C40 O3 1.247(5) . ? C40 C37 1.497(6) 3_445 ? C40 Cd1 2.668(4) . ? O4 Cd1 2.337(3) . ? O3 Cd1 2.342(4) . ? C1 N1 1.344(5) . ? C1 C2 1.359(6) . ? C2 C3 1.377(6) . ? C3 O9 1.345(5) . ? C3 C4 1.383(5) . ? C4 C5 1.371(6) . ? C5 N1 1.334(5) . ? C6 O9 1.428(5) . ? C6 C7 1.508(5) . ? C7 C14 1.514(6) . ? C7 C8 1.540(6) . ? C7 C20 1.571(6) . ? C8 O10 1.411(5) . ? C9 O10 1.348(5) . ? C9 C13 1.364(6) . ? C9 C10 1.367(6) . ? C10 C11 1.366(6) . ? C11 N2 1.323(5) . ? C12 N2 1.335(5) . ? C12 C13 1.346(6) . ? C14 O11 1.399(5) . ? C15 C19 1.328(6) . ? C15 C16 1.335(6) . ? C15 O11 1.390(5) . ? C16 C17 1.368(6) . ? C17 N3 1.333(6) . ? C18 N3 1.301(6) . ? C18 C19 1.428(6) . ? C20 O12 1.377(5) . ? C21A O12 1.340(13) . ? C21A C22A 1.3900 . ? C21A C25A 1.3900 . ? C22A C23A 1.3900 . ? C23A N4A 1.3900 . ? N4A C24A 1.3900 . ? N4A Cd1 2.317(15) 3_455 ? C24A C25A 1.3900 . ? C21B C25B 1.34(2) . ? C21B C22B 1.39(2) . ? C21B O12 1.49(3) . ? C22B C23B 1.288(19) . ? C23B N4B 1.21(2) . ? C23B C24B 2.02(3) . ? N4B C24B 1.25(2) . ? N4B Cd1 2.24(2) 3_455 ? C24B C25B 1.400(19) . ? C26 O2 1.239(5) . ? C26 O1 1.244(6) . ? C26 C27 1.490(6) . ? C26 Cd1 2.689(5) . ? C27 C28 1.363(6) . ? C27 C32 1.380(6) . ? C28 C29 1.375(6) . ? C29 C30 1.372(7) . ? C30 C31 1.361(7) . ? C30 C33 1.529(7) . ? C31 C32 1.398(7) . ? C33 C42 1.530(9) . ? C33 C34 1.540(7) . ? C33 C41 1.543(9) . ? C34 C39 1.363(7) . ? C34 C35 1.387(7) . ? C35 C36 1.384(6) . ? C36 C37 1.377(7) . ? C37 C38 1.378(6) . ? C37 C40 1.497(6) 3 ? C38 C39 1.376(6) . ? C41 F1 1.315(8) . ? C41 F2 1.342(7) . ? C41 F3 1.345(7) . ? C42 F6 1.321(8) . ? C42 F4 1.343(6) . ? C42 F5 1.349(7) . ? C43 O5 1.233(6) . ? C43 O6 1.246(5) . ? C43 C44 1.507(7) . ? C43 Cd2 2.704(5) . ? C44 C49 1.370(6) . ? C44 C45 1.371(7) . ? C45 C46 1.378(8) . ? C46 C47 1.370(8) . ? C47 C48 1.375(7) . ? C47 C50 1.559(8) . ? C48 C49 1.393(7) . ? C50 C58 1.513(11) . ? C50 C59 1.544(11) . ? C50 C51 1.556(7) . ? C51 C56 1.369(7) . ? C51 C52 1.378(7) . ? C52 C53 1.366(6) . ? C53 C54 1.372(6) . ? C54 C55 1.369(6) . ? C54 C57 1.510(6) . ? C55 C56 1.376(6) . ? C57 O7 1.222(5) . ? C57 O8 1.227(5) . ? C57 Cd2 2.693(5) 3_455 ? C58 F7 1.317(9) . ? C58 F9 1.335(9) . ? C58 F8 1.354(11) . ? C59 F11 1.291(9) . ? C59 F10 1.330(7) . ? C59 F12 1.361(8) . ? Cd1 N4B 2.24(2) 3_545 ? Cd1 N1 2.252(3) . ? Cd1 O1 2.290(3) . ? Cd1 N4A 2.32(9) 3_545 ? Cd1 O2 2.411(3) . ? Cd2 N2 2.272(4) . ? Cd2 O6 2.274(3) . ? Cd2 N3 2.326(4) 3_445 ? Cd2 O8 2.353(3) 3_545 ? Cd2 O7 2.372(3) 3_545 ? Cd2 O5 2.464(3) . ? Cd2 C57 2.693(5) 3_545 ? N3 Cd2 2.326(4) 3 ? O7 Cd2 2.372(3) 3_455 ? O8 Cd2 2.353(3) 3_455 ? 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 O4 C40 O3 122.2(4) . . ? O4 C40 C37 119.8(5) . 3_445 ? O3 C40 C37 118.0(5) . 3_445 ? O4 C40 Cd1 61.1(2) . . ? O3 C40 Cd1 61.4(3) . . ? C37 C40 Cd1 172.9(3) 3_445 . ? C40 O4 Cd1 91.1(3) . . ? C40 O3 Cd1 90.8(3) . . ? N1 C1 C2 123.8(4) . . ? C1 C2 C3 119.7(4) . . ? O9 C3 C2 117.2(4) . . ? O9 C3 C4 125.1(4) . . ? C2 C3 C4 117.7(4) . . ? C5 C4 C3 118.5(4) . . ? N1 C5 C4 124.6(4) . . ? O9 C6 C7 108.6(3) . . ? C6 C7 C14 115.0(4) . . ? C6 C7 C8 109.6(3) . . ? C14 C7 C8 107.8(4) . . ? C6 C7 C20 106.9(3) . . ? C14 C7 C20 109.7(4) . . ? C8 C7 C20 107.6(4) . . ? O10 C8 C7 110.0(3) . . ? O10 C9 C13 116.2(4) . . ? O10 C9 C10 124.9(4) . . ? C13 C9 C10 118.8(4) . . ? C11 C10 C9 118.0(4) . . ? N2 C11 C10 124.0(4) . . ? N2 C12 C13 123.4(4) . . ? C12 C13 C9 119.3(5) . . ? O11 C14 C7 108.7(4) . . ? C19 C15 C16 119.4(5) . . ? C19 C15 O11 125.1(5) . . ? C16 C15 O11 115.5(5) . . ? C15 C16 C17 118.5(5) . . ? N3 C17 C16 125.6(5) . . ? N3 C18 C19 123.3(5) . . ? C15 C19 C18 118.7(5) . . ? O12 C20 C7 106.5(4) . . ? O12 C21A C22A 119.4(10) . . ? O12 C21A C25A 120.5(10) . . ? C22A C21A C25A 120.0 . . ? C21A C22A C23A 120.0 . . ? N4A C23A C22A 120.0 . . ? C23A N4A C24A 120.0 . . ? C23A N4A Cd1 117.2(8) . 3_455 ? C24A N4A Cd1 120.1(8) . 3_455 ? C25A C24A N4A 120.0 . . ? C24A C25A C21A 120.0 . . ? C25B C21B C22B 120.9(16) . . ? C25B C21B O12 129(2) . . ? C22B C21B O12 106(2) . . ? C23B C22B C21B 112.7(17) . . ? N4B C23B C22B 133.8(18) . . ? N4B C23B C24B 35.4(9) . . ? C22B C23B C24B 98.4(14) . . ? C23B N4B C24B 110.6(14) . . ? C23B N4B Cd1 125.6(19) . 3_455 ? C24B N4B Cd1 123.5(15) . 3_455 ? N4B C24B C25B 130.2(17) . . ? N4B C24B C23B 34.0(9) . . ? C25B C24B C23B 96.3(13) . . ? C21B C25B C24B 110.7(16) . . ? O2 C26 O1 121.8(5) . . ? O2 C26 C27 119.7(5) . . ? O1 C26 C27 118.5(5) . . ? O2 C26 Cd1 63.7(3) . . ? O1 C26 Cd1 58.1(3) . . ? C27 C26 Cd1 176.5(4) . . ? C28 C27 C32 118.3(5) . . ? C28 C27 C26 121.0(5) . . ? C32 C27 C26 120.6(5) . . ? C27 C28 C29 120.9(5) . . ? C30 C29 C28 121.4(5) . . ? C31 C30 C29 118.4(5) . . ? C31 C30 C33 123.4(5) . . ? C29 C30 C33 118.2(5) . . ? C30 C31 C32 120.5(5) . . ? C27 C32 C31 120.4(5) . . ? C30 C33 C42 113.3(6) . . ? C30 C33 C34 111.3(4) . . ? C42 C33 C34 105.1(4) . . ? C30 C33 C41 106.1(5) . . ? C42 C33 C41 109.1(6) . . ? C34 C33 C41 112.0(5) . . ? C39 C34 C35 118.5(5) . . ? C39 C34 C33 118.4(5) . . ? C35 C34 C33 122.9(5) . . ? C36 C35 C34 120.1(5) . . ? C37 C36 C35 120.9(5) . . ? C36 C37 C38 118.5(5) . . ? C36 C37 C40 120.7(5) . 3 ? C38 C37 C40 120.7(5) . 3 ? C39 C38 C37 120.5(5) . . ? C34 C39 C38 121.5(5) . . ? F1 C41 F2 107.3(7) . . ? F1 C41 F3 105.9(6) . . ? F2 C41 F3 105.2(6) . . ? F1 C41 C33 112.8(6) . . ? F2 C41 C33 114.0(6) . . ? F3 C41 C33 111.0(6) . . ? F6 C42 F4 107.2(7) . . ? F6 C42 F5 107.6(6) . . ? F4 C42 F5 105.2(5) . . ? F6 C42 C33 111.5(6) . . ? F4 C42 C33 113.2(6) . . ? F5 C42 C33 111.7(6) . . ? O5 C43 O6 122.3(5) . . ? O5 C43 C44 119.9(5) . . ? O6 C43 C44 117.8(5) . . ? O5 C43 Cd2 65.6(3) . . ? O6 C43 Cd2 56.8(3) . . ? C44 C43 Cd2 173.6(4) . . ? C49 C44 C45 117.7(5) . . ? C49 C44 C43 121.7(5) . . ? C45 C44 C43 120.6(5) . . ? C44 C45 C46 121.5(6) . . ? C47 C46 C45 121.2(6) . . ? C46 C47 C48 117.8(5) . . ? C46 C47 C50 124.4(6) . . ? C48 C47 C50 117.8(6) . . ? C47 C48 C49 120.8(5) . . ? C44 C49 C48 121.0(5) . . ? C58 C50 C59 109.1(8) . . ? C58 C50 C51 106.0(6) . . ? C59 C50 C51 113.1(6) . . ? C58 C50 C47 112.0(7) . . ? C59 C50 C47 107.4(5) . . ? C51 C50 C47 109.3(5) . . ? C56 C51 C52 117.5(5) . . ? C56 C51 C50 123.0(6) . . ? C52 C51 C50 119.2(5) . . ? C53 C52 C51 122.0(5) . . ? C52 C53 C54 120.5(5) . . ? C55 C54 C53 117.7(4) . . ? C55 C54 C57 121.9(4) . . ? C53 C54 C57 120.2(5) . . ? C54 C55 C56 122.0(5) . . ? C51 C56 C55 120.3(5) . . ? O7 C57 O8 121.8(5) . . ? O7 C57 C54 118.2(5) . . ? O8 C57 C54 120.0(5) . . ? O7 C57 Cd2 61.7(3) . 3_455 ? O8 C57 Cd2 60.8(3) . 3_455 ? C54 C57 Cd2 171.6(3) . 3_455 ? F7 C58 F9 107.8(8) . . ? F7 C58 F8 105.8(10) . . ? F9 C58 F8 103.5(8) . . ? F7 C58 C50 114.6(7) . . ? F9 C58 C50 112.8(9) . . ? F8 C58 C50 111.5(9) . . ? F11 C59 F10 110.6(8) . . ? F11 C59 F12 107.6(8) . . ? F10 C59 F12 103.9(6) . . ? F11 C59 C50 113.6(7) . . ? F10 C59 C50 110.0(7) . . ? F12 C59 C50 110.6(7) . . ? N4B Cd1 N1 105.6(6) 3_545 . ? N4B Cd1 O1 81.2(9) 3_545 . ? N1 Cd1 O1 108.79(13) . . ? N4B Cd1 N4A 8(4) 3_545 3_545 ? N1 Cd1 N4A 104.7(19) . 3_545 ? O1 Cd1 N4A 89(4) . 3_545 ? N4B Cd1 O4 105.7(9) 3_545 . ? N1 Cd1 O4 92.11(13) . . ? O1 Cd1 O4 155.63(14) . . ? N4A Cd1 O4 98(4) 3_545 . ? N4B Cd1 O3 93.2(7) 3_545 . ? N1 Cd1 O3 146.35(12) . . ? O1 Cd1 O3 101.35(13) . . ? N4A Cd1 O3 90(3) 3_545 . ? O4 Cd1 O3 55.54(12) . . ? N4B Cd1 O2 136.1(9) 3_545 . ? N1 Cd1 O2 91.82(13) . . ? O1 Cd1 O2 54.90(12) . . ? N4A Cd1 O2 144(4) 3_545 . ? O4 Cd1 O2 113.79(13) . . ? O3 Cd1 O2 93.48(12) . . ? N4B Cd1 C40 102.1(8) 3_545 . ? N1 Cd1 C40 119.05(16) . . ? O1 Cd1 C40 128.51(16) . . ? N4A Cd1 C40 96(4) 3_545 . ? O4 Cd1 C40 27.75(13) . . ? O3 Cd1 C40 27.86(14) . . ? O2 Cd1 C40 103.82(13) . . ? N4B Cd1 C26 108.7(9) 3_545 . ? N1 Cd1 C26 101.70(14) . . ? O1 Cd1 C26 27.47(12) . . ? N4A Cd1 C26 116(4) 3_545 . ? O4 Cd1 C26 137.63(15) . . ? O3 Cd1 C26 98.13(13) . . ? O2 Cd1 C26 27.43(13) . . ? C40 Cd1 C26 118.84(15) . . ? N2 Cd2 O6 140.15(13) . . ? N2 Cd2 N3 106.69(13) . 3_445 ? O6 Cd2 N3 89.05(14) . 3_445 ? N2 Cd2 O8 102.83(14) . 3_545 ? O6 Cd2 O8 93.33(14) . 3_545 ? N3 Cd2 O8 129.98(14) 3_445 3_545 ? N2 Cd2 O7 91.94(13) . 3_545 ? O6 Cd2 O7 126.29(14) . 3_545 ? N3 Cd2 O7 85.47(14) 3_445 3_545 ? O8 Cd2 O7 53.84(11) 3_545 3_545 ? N2 Cd2 O5 87.14(13) . . ? O6 Cd2 O5 54.38(12) . . ? N3 Cd2 O5 122.82(14) 3_445 . ? O8 Cd2 O5 97.83(12) 3_545 . ? O7 Cd2 O5 150.68(12) 3_545 . ? N2 Cd2 C57 100.63(13) . 3_545 ? O6 Cd2 C57 109.50(15) . 3_545 ? N3 Cd2 C57 107.05(16) 3_445 3_545 ? O8 Cd2 C57 27.07(12) 3_545 3_545 ? O7 Cd2 C57 26.98(12) 3_545 3_545 ? O5 Cd2 C57 124.86(15) . 3_545 ? N2 Cd2 C43 113.79(15) . . ? O6 Cd2 C43 27.29(13) . . ? N3 Cd2 C43 107.57(15) 3_445 . ? O8 Cd2 C43 95.85(14) 3_545 . ? O7 Cd2 C43 145.06(14) 3_545 . ? O5 Cd2 C43 27.10(12) . . ? C57 Cd2 C43 120.21(16) 3_545 . ? C5 N1 C1 115.6(4) . . ? C5 N1 Cd1 122.2(3) . . ? C1 N1 Cd1 122.2(3) . . ? C11 N2 C12 116.4(4) . . ? C11 N2 Cd2 124.0(3) . . ? C12 N2 Cd2 119.6(3) . . ? C18 N3 C17 114.5(4) . . ? C18 N3 Cd2 122.1(4) . 3 ? C17 N3 Cd2 123.3(3) . 3 ? C26 O1 Cd1 94.4(3) . . ? C26 O2 Cd1 88.9(3) . . ? C43 O5 Cd2 87.4(3) . . ? C43 O6 Cd2 95.9(3) . . ? C57 O7 Cd2 91.4(3) . 3_455 ? C57 O8 Cd2 92.1(3) . 3_455 ? C3 O9 C6 117.1(3) . . ? C9 O10 C8 119.9(4) . . ? C15 O11 C14 118.1(4) . . ? C21A O12 C20 121.3(7) . . ? C21A O12 C21B 14.7(19) . . ? C20 O12 C21B 111.2(13) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.183 -0.135 0.052 4208 752 ' ' 2 0.372 0.117 0.030 23 7 ' ' 3 0.628 0.117 0.470 23 7 ' ' 4 0.872 0.383 0.530 23 7 ' ' 5 0.128 0.383 0.970 23 7 ' ' 6 0.872 0.617 0.030 23 7 ' ' 7 0.128 0.617 0.470 23 7 ' ' 8 0.372 0.883 0.530 23 7 ' ' 9 0.628 0.883 0.970 23 7 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.263 _refine_diff_density_min -0.867 _refine_diff_density_rms 0.075 # Attachment '- 3.cif' data_hjsa _database_code_depnum_ccdc_archive 'CCDC 819046' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_sum 'C59 H40 Cd2 F12 N4 O12' _chemical_formula_weight 1449.75 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/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 21.697(3) _cell_length_b 18.053(2) _cell_length_c 41.176(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.682(2) _cell_angle_gamma 90.00 _cell_volume 15671(4) _cell_formula_units_Z 8 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 7766 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 23.25 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.229 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5776 _exptl_absorpt_coefficient_mu 0.620 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.851 _exptl_absorpt_correction_T_max 0.878 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 41961 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0669 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 26.00 _reflns_number_total 15392 _reflns_number_gt 8586 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SMART (Bruker, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0356P)^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 15392 _refine_ls_number_parameters 784 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0771 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.1153 _refine_ls_wR_factor_gt 0.1106 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 C1 C 0.3833(2) 0.7141(3) 0.25547(12) 0.0653(13) Uani 1 1 d . . . H1 H 0.3646 0.7355 0.2350 0.078 Uiso 1 1 calc R . . C2 C 0.4345(2) 0.7503(3) 0.27597(12) 0.0637(13) Uani 1 1 d . . . H2 H 0.4495 0.7947 0.2693 0.076 Uiso 1 1 calc R . . C3 C 0.4620(2) 0.7197(3) 0.30582(12) 0.0597(12) Uani 1 1 d . . . C4 C 0.4357(3) 0.6545(3) 0.31590(13) 0.0797(16) Uani 1 1 d . . . H4 H 0.4515 0.6337 0.3369 0.096 Uiso 1 1 calc R . . C5 C 0.3864(3) 0.6238(3) 0.29368(14) 0.0794(16) Uani 1 1 d . . . H5 H 0.3697 0.5800 0.2999 0.095 Uiso 1 1 calc R . . C6 C 0.5404(2) 0.8121(2) 0.31899(11) 0.0573(12) Uani 1 1 d . . . H6A H 0.5102 0.8526 0.3152 0.069 Uiso 1 1 calc R . . H6B H 0.5542 0.8038 0.2985 0.069 Uiso 1 1 calc R . . C7 C 0.5971(2) 0.8316(2) 0.34728(11) 0.0511(11) Uani 1 1 d . . . C8 C 0.6421(2) 0.7639(2) 0.35384(11) 0.0571(12) Uani 1 1 d . . . H8A H 0.6251 0.7262 0.3660 0.069 Uiso 1 1 calc R . . H8B H 0.6464 0.7429 0.3328 0.069 Uiso 1 1 calc R . . C9 C 0.7439(2) 0.7363(3) 0.38772(11) 0.0523(11) Uani 1 1 d . . . C10 C 0.7357(2) 0.6609(3) 0.38201(11) 0.0587(12) Uani 1 1 d . . . H10 H 0.7002 0.6430 0.3667 0.070 Uiso 1 1 calc R . . C11 C 0.7800(2) 0.6137(3) 0.39898(12) 0.0640(13) Uani 1 1 d . . . H11 H 0.7737 0.5632 0.3951 0.077 Uiso 1 1 calc R . . C12 C 0.8397(2) 0.7078(3) 0.42540(12) 0.0679(14) Uani 1 1 d . . . H12 H 0.8764 0.7241 0.4403 0.081 Uiso 1 1 calc R . . C13 C 0.7988(2) 0.7597(3) 0.41013(12) 0.0654(13) Uani 1 1 d . . . H13 H 0.8069 0.8098 0.4144 0.078 Uiso 1 1 calc R . . C14 C 0.5735(2) 0.8512(2) 0.37797(11) 0.0585(12) Uani 1 1 d . . . H14A H 0.5458 0.8940 0.3734 0.070 Uiso 1 1 calc R . . H14B H 0.5496 0.8101 0.3840 0.070 Uiso 1 1 calc R . . C15 C 0.6160(2) 0.8811(2) 0.43522(12) 0.0553(12) Uani 1 1 d . . . C16 C 0.5582(2) 0.8840(2) 0.44313(12) 0.0562(12) Uani 1 1 d . . . H16 H 0.5210 0.8753 0.4269 0.067 Uiso 1 1 calc R . . C17 C 0.5562(2) 0.8996(2) 0.47472(12) 0.0622(13) Uani 1 1 d . . . H17 H 0.5167 0.9016 0.4797 0.075 Uiso 1 1 calc R . . C18 C 0.6635(2) 0.9092(3) 0.49121(12) 0.0692(14) Uani 1 1 d . . . H18 H 0.7001 0.9179 0.5078 0.083 Uiso 1 1 calc R . . C19 C 0.6698(2) 0.8941(3) 0.46026(13) 0.0705(14) Uani 1 1 d . . . H19 H 0.7098 0.8923 0.4557 0.085 Uiso 1 1 calc R . . C20 C 0.6303(2) 0.8995(2) 0.33642(11) 0.0588(12) Uani 1 1 d . . . H20A H 0.6001 0.9392 0.3290 0.071 Uiso 1 1 calc R . . H20B H 0.6635 0.9175 0.3549 0.071 Uiso 1 1 calc R . . C21 C 0.6865(2) 0.9236(3) 0.29423(12) 0.0604(13) Uani 1 1 d . . . C22 C 0.6856(3) 0.9996(3) 0.29875(13) 0.0852(18) Uani 1 1 d . . . H22 H 0.6651 1.0202 0.3140 0.102 Uiso 1 1 calc R . . C23 C 0.7159(3) 1.0440(3) 0.28013(15) 0.0924(19) Uani 1 1 d . . . H23 H 0.7148 1.0950 0.2831 0.111 Uiso 1 1 calc R . . C24 C 0.7488(2) 0.9451(3) 0.25525(13) 0.0714(14) Uani 1 1 d . . . H24 H 0.7718 0.9257 0.2408 0.086 Uiso 1 1 calc R . . C25 C 0.7189(2) 0.8967(3) 0.27237(12) 0.0717(15) Uani 1 1 d . . . H25 H 0.7210 0.8459 0.2690 0.086 Uiso 1 1 calc R . . C26 C 0.3569(2) 0.5254(3) 0.18711(12) 0.0613(13) Uani 1 1 d . . . C27 C 0.3933(2) 0.4847(3) 0.16617(11) 0.0613(12) Uani 1 1 d . . . C28 C 0.4191(2) 0.5224(3) 0.14299(12) 0.0689(14) Uani 1 1 d . . . H28 H 0.4154 0.5737 0.1412 0.083 Uiso 1 1 calc R . . C29 C 0.4503(2) 0.4835(3) 0.12260(13) 0.0751(15) Uani 1 1 d . . . H29 H 0.4653 0.5085 0.1063 0.090 Uiso 1 1 calc R . . C30 C 0.4595(2) 0.4078(3) 0.12628(12) 0.0627(13) Uani 1 1 d . . . C31 C 0.4358(2) 0.3724(3) 0.15043(13) 0.0708(14) Uani 1 1 d . . . H31 H 0.4419 0.3216 0.1534 0.085 Uiso 1 1 calc R . . C32 C 0.4038(2) 0.4096(3) 0.16995(13) 0.0751(15) Uani 1 1 d . . . H32 H 0.3888 0.3840 0.1861 0.090 Uiso 1 1 calc R . . C33 C 0.4935(2) 0.3596(3) 0.10474(12) 0.0672(13) Uani 1 1 d . . . C34 C 0.5423(2) 0.3071(3) 0.12642(12) 0.0618(13) Uani 1 1 d . . . C35 C 0.5472(2) 0.2327(3) 0.12100(12) 0.0678(14) Uani 1 1 d . . . H35 H 0.5180 0.2106 0.1035 0.081 Uiso 1 1 calc R . . C36 C 0.5934(2) 0.1901(3) 0.14033(12) 0.0637(13) Uani 1 1 d . . . H36 H 0.5955 0.1398 0.1359 0.076 Uiso 1 1 calc R . . C37 C 0.6374(2) 0.2219(3) 0.16674(12) 0.0612(13) Uani 1 1 d . . . C38 C 0.6328(3) 0.2954(3) 0.17265(13) 0.0780(15) Uani 1 1 d . . . H38 H 0.6628 0.3174 0.1899 0.094 Uiso 1 1 calc R . . C39 C 0.5851(3) 0.3379(3) 0.15389(14) 0.0774(15) Uani 1 1 d . . . H39 H 0.5813 0.3873 0.1595 0.093 Uiso 1 1 calc R . . C40 C 0.6894(3) 0.1754(3) 0.18788(14) 0.0668(14) Uani 1 1 d . . . C41 C 0.5308(4) 0.4080(4) 0.08444(19) 0.104(2) Uani 1 1 d . . . C42 C 0.4414(3) 0.3181(4) 0.07965(19) 0.103(2) Uani 1 1 d . . . C43 C 1.0153(2) 0.5734(2) 0.43502(13) 0.0648(13) Uani 1 1 d . . . C44 C 1.0838(2) 0.5805(2) 0.43310(14) 0.0645(13) Uani 1 1 d . . . C45 C 1.1287(3) 0.6087(3) 0.46015(14) 0.0779(15) Uani 1 1 d . . . H45 H 1.1173 0.6228 0.4797 0.094 Uiso 1 1 calc R . . C46 C 1.1908(3) 0.6153(3) 0.45726(16) 0.0886(17) Uani 1 1 d . . . H46 H 1.2208 0.6356 0.4750 0.106 Uiso 1 1 calc R . . C47 C 1.2096(3) 0.5931(3) 0.42936(19) 0.0856(18) Uani 1 1 d . . . C48 C 1.1661(3) 0.5642(3) 0.40426(18) 0.099(2) Uani 1 1 d . . . H48 H 1.1781 0.5472 0.3854 0.119 Uiso 1 1 calc R . . C49 C 1.1026(3) 0.5590(3) 0.40581(15) 0.0852(17) Uani 1 1 d . . . H49 H 1.0729 0.5402 0.3876 0.102 Uiso 1 1 calc R . . C50 C 1.2819(3) 0.6026(3) 0.4303(2) 0.109(2) Uani 1 1 d D . . C51 C 1.3007(3) 0.6842(3) 0.43661(16) 0.0878(18) Uani 1 1 d . . . C52 C 1.3601(3) 0.7064(3) 0.45372(18) 0.110(2) Uani 1 1 d . . . H52 H 1.3900 0.6705 0.4628 0.133 Uiso 1 1 calc R . . C53 C 1.3766(2) 0.7792(3) 0.45791(15) 0.0921(19) Uani 1 1 d . . . H53 H 1.4168 0.7925 0.4702 0.111 Uiso 1 1 calc R . . C54 C 1.3332(2) 0.8334(3) 0.44376(13) 0.0663(14) Uani 1 1 d . . . C55 C 1.2722(3) 0.8141(3) 0.42813(14) 0.0828(16) Uani 1 1 d . . . H55 H 1.2418 0.8503 0.4203 0.099 Uiso 1 1 calc R . . C56 C 1.2568(3) 0.7387(3) 0.42417(15) 0.0895(18) Uani 1 1 d . . . H56 H 1.2160 0.7250 0.4129 0.107 Uiso 1 1 calc R . . C57 C 1.3531(3) 0.9149(3) 0.44547(13) 0.0672(14) Uani 1 1 d . . . C58 C 1.3188(4) 0.5517(4) 0.4537(3) 0.147 Uani 1 1 d D . . C59 C 1.2956(4) 0.5803(6) 0.3977(3) 0.142(4) Uani 1 1 d . . . Cd1 Cd 0.284990(16) 0.592718(18) 0.223147(8) 0.05566(11) Uani 1 1 d . . . Cd2 Cd 0.902046(16) 0.550918(19) 0.448820(8) 0.05680(11) Uani 1 1 d . . . F1 F 0.46223(18) 0.2841(2) 0.05552(8) 0.1278(14) Uani 1 1 d . . . F2 F 0.41331(16) 0.2668(2) 0.09491(10) 0.1103(12) Uani 1 1 d . . . F3 F 0.39421(17) 0.3635(2) 0.06444(9) 0.1306(13) Uani 1 1 d . . . F4 F 0.56642(17) 0.36411(19) 0.06959(8) 0.1204(13) Uani 1 1 d . . . F5 F 0.49318(19) 0.4461(2) 0.05979(9) 0.1260(14) Uani 1 1 d . . . F6 F 0.56926(18) 0.45483(19) 0.10419(11) 0.1104(13) Uani 1 1 d . . . F7 F 1.2853(2) 0.5128(3) 0.38672(15) 0.197(3) Uani 1 1 d . . . F8 F 1.29557(19) 0.48172(19) 0.44996(17) 0.215(3) Uani 1 1 d . . . F9 F 1.37897(18) 0.54344(19) 0.45089(15) 0.188(2) Uani 1 1 d . . . F10 F 1.32248(19) 0.5704(2) 0.48589(15) 0.170(2) Uani 1 1 d . . . F11 F 1.3536(2) 0.6014(2) 0.39456(15) 0.192(2) Uani 1 1 d . . . F12 F 1.2587(3) 0.6211(3) 0.37156(14) 0.161(2) Uani 1 1 d . . . N1 N 0.35974(19) 0.6514(2) 0.26339(9) 0.0640(11) Uani 1 1 d . . . N2 N 0.83235(18) 0.6355(2) 0.42117(9) 0.0586(10) Uani 1 1 d . . . N3 N 0.60756(18) 0.9126(2) 0.49962(9) 0.0594(10) Uani 1 1 d . . . N4 N 0.74628(19) 1.0179(2) 0.25838(10) 0.0676(11) Uani 1 1 d . . . O1 O 0.35461(15) 0.59498(19) 0.18592(8) 0.0728(9) Uani 1 1 d . . . O2 O 0.32996(17) 0.48967(18) 0.20538(9) 0.0845(11) Uani 1 1 d . . . O3 O 0.7330(2) 0.2066(2) 0.20841(10) 0.0984(13) Uani 1 1 d . . . O4 O 0.68938(16) 0.10689(19) 0.18395(9) 0.0815(10) Uani 1 1 d . . . O5 O 1.00266(16) 0.59462(19) 0.46147(9) 0.087 Uani 1 1 d . . . O6 O 0.97593(16) 0.54707(18) 0.41158(9) 0.075 Uani 1 1 d . . . O7 O 1.31314(18) 0.96287(19) 0.43726(11) 0.1043(14) Uani 1 1 d . . . O8 O 1.41060(17) 0.92879(18) 0.45496(10) 0.0891(12) Uani 1 1 d . . . O9 O 0.51182(15) 0.74721(17) 0.32800(8) 0.0682(9) Uani 1 1 d . . . O10 O 0.70291(14) 0.78857(15) 0.37308(8) 0.0602(8) Uani 1 1 d . . . O11 O 0.62624(14) 0.86718(17) 0.40474(8) 0.0670(9) Uani 1 1 d . . . O12 O 0.65689(15) 0.87474(16) 0.30932(7) 0.0665(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 C1 0.063(3) 0.070(3) 0.058(3) 0.011(3) 0.005(3) -0.010(3) C2 0.065(3) 0.063(3) 0.060(3) 0.015(3) 0.008(3) -0.007(3) C3 0.054(3) 0.068(3) 0.054(3) 0.003(3) 0.005(3) -0.007(3) C4 0.077(4) 0.084(4) 0.068(4) 0.020(3) -0.002(3) -0.013(3) C5 0.081(4) 0.070(4) 0.080(4) 0.016(3) 0.004(3) -0.022(3) C6 0.051(3) 0.065(3) 0.054(3) 0.007(2) 0.008(2) 0.000(2) C7 0.050(3) 0.053(3) 0.049(3) 0.003(2) 0.010(2) -0.004(2) C8 0.051(3) 0.056(3) 0.060(3) 0.003(2) 0.007(3) -0.006(2) C9 0.049(3) 0.058(3) 0.052(3) -0.003(2) 0.015(2) -0.004(2) C10 0.054(3) 0.059(3) 0.057(3) -0.009(2) 0.001(3) -0.007(2) C11 0.061(3) 0.050(3) 0.075(4) -0.004(3) 0.004(3) -0.007(3) C12 0.048(3) 0.075(4) 0.076(4) -0.009(3) 0.004(3) -0.008(3) C13 0.048(3) 0.058(3) 0.084(4) -0.009(3) 0.003(3) -0.009(3) C14 0.051(3) 0.068(3) 0.057(3) 0.002(2) 0.014(3) -0.001(2) C15 0.051(3) 0.059(3) 0.056(3) -0.002(2) 0.014(3) -0.005(2) C16 0.042(3) 0.070(3) 0.053(3) -0.004(2) 0.004(2) -0.006(2) C17 0.045(3) 0.077(3) 0.064(3) 0.007(3) 0.013(3) -0.003(2) C18 0.042(3) 0.108(4) 0.055(3) -0.008(3) 0.005(3) -0.004(3) C19 0.038(3) 0.106(4) 0.068(4) -0.007(3) 0.013(3) -0.008(3) C20 0.067(3) 0.054(3) 0.060(3) 0.002(2) 0.023(3) 0.002(2) C21 0.062(3) 0.055(3) 0.065(3) 0.002(2) 0.016(3) -0.004(2) C22 0.122(5) 0.065(4) 0.084(4) -0.006(3) 0.056(4) -0.002(3) C23 0.122(5) 0.059(3) 0.111(5) 0.011(3) 0.058(4) -0.004(3) C24 0.077(4) 0.058(3) 0.088(4) -0.005(3) 0.038(3) -0.007(3) C25 0.081(4) 0.054(3) 0.087(4) -0.006(3) 0.034(3) -0.007(3) C26 0.048(3) 0.071(4) 0.062(3) 0.008(3) 0.007(3) 0.010(3) C27 0.050(3) 0.070(3) 0.063(3) 0.007(3) 0.011(3) 0.010(3) C28 0.068(4) 0.061(3) 0.083(4) 0.020(3) 0.028(3) 0.021(3) C29 0.064(4) 0.085(4) 0.084(4) 0.027(3) 0.034(3) 0.023(3) C30 0.049(3) 0.066(3) 0.074(3) 0.009(3) 0.017(3) 0.016(3) C31 0.072(4) 0.056(3) 0.093(4) 0.012(3) 0.035(3) 0.012(3) C32 0.080(4) 0.058(3) 0.096(4) 0.017(3) 0.038(3) 0.005(3) C33 0.061(3) 0.077(3) 0.064(3) 0.004(3) 0.016(3) 0.011(3) C34 0.050(3) 0.064(3) 0.069(4) 0.002(3) 0.011(3) 0.014(3) C35 0.056(3) 0.074(4) 0.070(4) -0.017(3) 0.009(3) 0.006(3) C36 0.060(3) 0.059(3) 0.070(4) -0.004(3) 0.010(3) 0.011(3) C37 0.057(3) 0.061(3) 0.068(3) 0.001(3) 0.018(3) 0.014(3) C38 0.069(4) 0.061(3) 0.090(4) -0.008(3) -0.009(3) 0.004(3) C39 0.072(4) 0.053(3) 0.098(4) -0.009(3) 0.002(3) 0.011(3) C40 0.065(4) 0.073(4) 0.068(4) 0.006(3) 0.028(3) 0.011(3) C41 0.103(6) 0.117(6) 0.107(6) 0.035(5) 0.058(5) 0.050(5) C42 0.079(5) 0.108(6) 0.108(6) -0.021(5) -0.010(4) 0.027(4) C43 0.061(3) 0.056(3) 0.079(4) 0.011(3) 0.022(3) -0.003(2) C44 0.058(3) 0.053(3) 0.088(4) 0.010(3) 0.029(3) -0.005(2) C45 0.062(4) 0.093(4) 0.082(4) 0.003(3) 0.022(3) -0.009(3) C46 0.062(4) 0.087(4) 0.115(5) -0.006(4) 0.017(4) -0.013(3) C47 0.064(4) 0.061(3) 0.143(6) -0.011(4) 0.048(4) -0.013(3) C48 0.083(5) 0.078(4) 0.157(6) -0.041(4) 0.071(5) -0.027(3) C49 0.081(4) 0.069(4) 0.114(5) -0.021(3) 0.041(4) -0.027(3) C50 0.059(4) 0.069(4) 0.213(8) -0.013(4) 0.062(5) -0.015(3) C51 0.048(3) 0.058(3) 0.164(6) -0.010(4) 0.038(4) -0.006(3) C52 0.051(4) 0.061(4) 0.217(8) 0.021(4) 0.027(4) 0.004(3) C53 0.043(3) 0.070(4) 0.156(6) 0.004(4) 0.008(4) -0.001(3) C54 0.054(3) 0.057(3) 0.090(4) 0.002(3) 0.023(3) -0.006(3) C55 0.055(4) 0.069(4) 0.121(5) 0.003(3) 0.015(3) -0.008(3) C56 0.055(4) 0.074(4) 0.138(5) 0.001(4) 0.019(4) -0.018(3) C57 0.066(4) 0.065(4) 0.069(4) 0.004(3) 0.013(3) -0.007(3) C58 0.055 0.082 0.309 0.067 0.053 0.007 C59 0.097(7) 0.121(8) 0.238(13) -0.046(8) 0.104(8) -0.025(5) Cd1 0.0520(2) 0.0551(2) 0.0597(2) 0.00448(17) 0.01286(17) 0.00055(17) Cd2 0.0451(2) 0.0647(2) 0.0595(2) 0.00066(18) 0.01023(17) -0.00326(17) F1 0.134(3) 0.161(3) 0.076(2) -0.033(2) -0.001(2) 0.054(3) F2 0.065(2) 0.114(3) 0.137(3) -0.033(2) -0.005(2) 0.000(2) F3 0.096(3) 0.146(3) 0.124(3) -0.010(2) -0.025(2) 0.054(2) F4 0.122(3) 0.140(3) 0.123(3) 0.033(2) 0.077(3) 0.058(2) F5 0.143(3) 0.150(3) 0.097(3) 0.057(2) 0.053(3) 0.072(3) F6 0.090(3) 0.093(3) 0.167(4) 0.027(2) 0.068(3) 0.003(2) F7 0.161(4) 0.117(3) 0.362(8) -0.101(4) 0.158(5) -0.041(3) F8 0.096(3) 0.064(2) 0.482(9) 0.025(4) 0.065(4) -0.002(2) F9 0.073(3) 0.086(3) 0.415(8) 0.001(3) 0.078(4) 0.009(2) F10 0.090(3) 0.152(4) 0.258(5) 0.100(4) 0.020(4) 0.008(3) F11 0.130(4) 0.170(4) 0.328(7) -0.092(4) 0.155(5) -0.048(3) F12 0.157(5) 0.170(5) 0.198(5) -0.082(4) 0.128(4) -0.074(4) N1 0.066(3) 0.070(3) 0.051(3) 0.007(2) 0.003(2) -0.004(2) N2 0.054(3) 0.060(3) 0.059(3) 0.003(2) 0.008(2) -0.004(2) N3 0.046(2) 0.074(3) 0.056(3) -0.002(2) 0.008(2) -0.005(2) N4 0.071(3) 0.061(3) 0.076(3) 0.004(2) 0.029(2) -0.006(2) O1 0.075(2) 0.073(2) 0.075(2) 0.0108(19) 0.026(2) 0.0237(19) O2 0.099(3) 0.069(2) 0.102(3) 0.003(2) 0.056(3) 0.002(2) O3 0.091(3) 0.077(3) 0.104(3) -0.010(2) -0.023(3) 0.017(2) O4 0.072(3) 0.060(2) 0.107(3) 0.005(2) 0.011(2) 0.0111(18) O5 0.064 0.114 0.093 -0.019 0.041 -0.025 O6 0.056 0.085 0.080 0.004 0.008 -0.003 O7 0.064(3) 0.062(2) 0.166(4) 0.014(2) -0.015(3) 0.0014(19) O8 0.051(2) 0.070(2) 0.141(4) 0.006(2) 0.011(2) -0.0084(18) O9 0.062(2) 0.075(2) 0.059(2) 0.0115(17) -0.0043(18) -0.0189(18) O10 0.046(2) 0.0507(19) 0.079(2) -0.0002(16) 0.0046(17) -0.0043(15) O11 0.053(2) 0.097(2) 0.052(2) -0.0119(18) 0.0133(18) -0.0118(18) O12 0.084(3) 0.059(2) 0.065(2) 0.0047(16) 0.033(2) -0.0089(17) _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 N1 1.314(5) . ? C1 C2 1.390(6) . ? C2 C3 1.352(6) . ? C3 O9 1.335(5) . ? C3 C4 1.413(6) . ? C4 C5 1.350(6) . ? C5 N1 1.341(6) . ? C6 O9 1.416(4) . ? C6 C7 1.521(6) . ? C7 C14 1.513(5) . ? C7 C20 1.541(5) . ? C7 C8 1.547(6) . ? C8 O10 1.439(5) . ? C9 O10 1.338(5) . ? C9 C10 1.387(6) . ? C9 C13 1.389(6) . ? C10 C11 1.348(6) . ? C11 N2 1.338(6) . ? C12 N2 1.323(5) . ? C12 C13 1.340(6) . ? C14 O11 1.417(5) . ? C15 O11 1.349(5) . ? C15 C16 1.370(6) . ? C15 C19 1.382(6) . ? C16 C17 1.341(6) . ? C17 N3 1.344(5) . ? C18 N3 1.340(5) . ? C18 C19 1.342(6) . ? C20 O12 1.443(5) . ? C21 O12 1.328(5) . ? C21 C25 1.358(6) . ? C21 C22 1.385(6) . ? C22 C23 1.378(6) . ? C23 N4 1.319(6) . ? C24 N4 1.324(5) . ? C24 C25 1.377(6) . ? C26 O2 1.238(5) . ? C26 O1 1.258(5) . ? C26 C27 1.492(6) . ? C26 Cd1 2.686(5) . ? C27 C32 1.378(6) . ? C27 C28 1.393(6) . ? C28 C29 1.389(6) . ? C29 C30 1.384(6) . ? C30 C31 1.380(6) . ? C30 C33 1.548(6) . ? C31 C32 1.358(6) . ? C33 C42 1.533(8) . ? C33 C34 1.539(6) . ? C33 C41 1.561(8) . ? C34 C35 1.370(6) . ? C34 C39 1.397(6) . ? C35 C36 1.361(6) . ? C36 C37 1.390(6) . ? C37 C38 1.356(6) . ? C37 C40 1.507(7) . ? C38 C39 1.370(6) . ? C40 O3 1.245(6) . ? C40 O4 1.247(5) . ? C40 Cd1 2.686(6) 3_545 ? C41 F6 1.324(8) . ? C41 F5 1.334(7) . ? C41 F4 1.350(6) . ? C42 F1 1.334(7) . ? C42 F2 1.344(7) . ? C42 F3 1.345(6) . ? C43 O6 1.224(5) . ? C43 O5 1.245(5) . ? C43 C44 1.511(6) . ? C43 Cd2 2.681(5) . ? C44 C49 1.341(6) . ? C44 C45 1.392(7) . ? C45 C46 1.386(7) . ? C46 C47 1.367(7) . ? C47 C48 1.331(8) . ? C47 C50 1.569(7) . ? C48 C49 1.395(7) . ? C50 C58 1.431(9) . ? C50 C59 1.496(11) . ? C50 C51 1.535(7) . ? C51 C52 1.374(7) . ? C51 C56 1.380(7) . ? C52 C53 1.362(6) . ? C53 C54 1.387(6) . ? C54 C55 1.373(6) . ? C54 C57 1.530(6) . ? C55 C56 1.404(6) . ? C57 O7 1.215(6) . ? C57 O8 1.242(6) . ? C57 Cd2 2.666(5) 3 ? C58 F9 1.346(7) . ? C58 F10 1.352(11) . ? C58 F8 1.355(8) . ? C59 F7 1.301(9) . ? C59 F11 1.351(8) . ? C59 F12 1.390(10) . ? Cd1 N4 2.282(4) 3_445 ? Cd1 N1 2.286(4) . ? Cd1 O2 2.299(3) . ? Cd1 O4 2.322(4) 3_455 ? Cd1 O3 2.355(3) 3_455 ? Cd1 O1 2.394(3) . ? Cd1 C40 2.686(6) 3_455 ? Cd2 O8 2.222(3) 3_445 ? Cd2 N2 2.258(4) . ? Cd2 O5 2.263(3) . ? Cd2 N3 2.279(4) 7_666 ? Cd2 O7 2.458(4) 3_445 ? Cd2 O6 2.468(3) . ? Cd2 C57 2.666(5) 3_445 ? N3 Cd2 2.279(4) 7_666 ? N4 Cd1 2.282(4) 3 ? O3 Cd1 2.355(3) 3_545 ? O4 Cd1 2.322(4) 3_545 ? O7 Cd2 2.458(3) 3 ? O8 Cd2 2.222(3) 3 ? 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 C1 C2 123.8(4) . . ? C3 C2 C1 118.5(4) . . ? O9 C3 C2 125.6(4) . . ? O9 C3 C4 115.3(4) . . ? C2 C3 C4 119.0(5) . . ? C5 C4 C3 117.0(5) . . ? N1 C5 C4 125.2(5) . . ? O9 C6 C7 108.4(3) . . ? C14 C7 C6 108.8(4) . . ? C14 C7 C20 109.2(3) . . ? C6 C7 C20 108.1(3) . . ? C14 C7 C8 111.3(4) . . ? C6 C7 C8 108.3(3) . . ? C20 C7 C8 111.1(4) . . ? O10 C8 C7 108.1(3) . . ? O10 C9 C10 124.9(4) . . ? O10 C9 C13 117.3(4) . . ? C10 C9 C13 117.8(5) . . ? C11 C10 C9 119.0(5) . . ? N2 C11 C10 123.7(4) . . ? N2 C12 C13 125.7(5) . . ? C12 C13 C9 117.9(5) . . ? O11 C14 C7 109.1(4) . . ? O11 C15 C16 126.1(4) . . ? O11 C15 C19 115.5(4) . . ? C16 C15 C19 118.4(4) . . ? C17 C16 C15 118.6(4) . . ? C16 C17 N3 124.5(4) . . ? N3 C18 C19 123.8(5) . . ? C18 C19 C15 119.1(4) . . ? O12 C20 C7 106.1(3) . . ? O12 C21 C25 117.1(4) . . ? O12 C21 C22 124.9(4) . . ? C25 C21 C22 118.0(4) . . ? C23 C22 C21 118.5(5) . . ? N4 C23 C22 123.5(5) . . ? N4 C24 C25 123.1(4) . . ? C21 C25 C24 119.5(5) . . ? O2 C26 O1 121.6(4) . . ? O2 C26 C27 119.0(5) . . ? O1 C26 C27 119.4(4) . . ? O2 C26 Cd1 58.7(2) . . ? O1 C26 Cd1 63.0(2) . . ? C27 C26 Cd1 176.2(4) . . ? C32 C27 C28 118.4(4) . . ? C32 C27 C26 121.0(4) . . ? C28 C27 C26 120.6(4) . . ? C29 C28 C27 120.0(4) . . ? C30 C29 C28 120.8(4) . . ? C31 C30 C29 117.9(4) . . ? C31 C30 C33 117.5(4) . . ? C29 C30 C33 124.6(4) . . ? C32 C31 C30 121.8(4) . . ? C31 C32 C27 121.0(5) . . ? C42 C33 C34 112.8(5) . . ? C42 C33 C30 106.6(4) . . ? C34 C33 C30 111.7(4) . . ? C42 C33 C41 107.7(6) . . ? C34 C33 C41 106.3(4) . . ? C30 C33 C41 111.7(4) . . ? C35 C34 C39 117.3(5) . . ? C35 C34 C33 125.3(5) . . ? C39 C34 C33 117.4(5) . . ? C36 C35 C34 122.3(5) . . ? C35 C36 C37 119.9(5) . . ? C38 C37 C36 118.6(5) . . ? C38 C37 C40 121.2(5) . . ? C36 C37 C40 120.2(5) . . ? C37 C38 C39 121.6(5) . . ? C38 C39 C34 120.2(5) . . ? O3 C40 O4 120.9(5) . . ? O3 C40 C37 119.0(5) . . ? O4 C40 C37 120.1(5) . . ? O3 C40 Cd1 61.2(3) . 3_545 ? O4 C40 Cd1 59.7(3) . 3_545 ? C37 C40 Cd1 177.2(3) . 3_545 ? F6 C41 F5 108.7(6) . . ? F6 C41 F4 107.9(6) . . ? F5 C41 F4 105.7(5) . . ? F6 C41 C33 111.1(5) . . ? F5 C41 C33 113.3(6) . . ? F4 C41 C33 109.9(5) . . ? F1 C42 F2 107.6(6) . . ? F1 C42 F3 106.7(6) . . ? F2 C42 F3 105.0(6) . . ? F1 C42 C33 113.6(6) . . ? F2 C42 C33 111.4(6) . . ? F3 C42 C33 112.0(5) . . ? O6 C43 O5 123.5(5) . . ? O6 C43 C44 120.2(5) . . ? O5 C43 C44 116.3(5) . . ? O6 C43 Cd2 66.7(3) . . ? O5 C43 Cd2 57.2(2) . . ? C44 C43 Cd2 170.2(4) . . ? C49 C44 C45 118.8(5) . . ? C49 C44 C43 121.2(5) . . ? C45 C44 C43 120.0(5) . . ? C46 C45 C44 118.3(5) . . ? C47 C46 C45 122.5(6) . . ? C48 C47 C46 118.0(5) . . ? C48 C47 C50 125.7(6) . . ? C46 C47 C50 116.3(6) . . ? C47 C48 C49 121.2(6) . . ? C44 C49 C48 121.2(6) . . ? C58 C50 C59 103.5(7) . . ? C58 C50 C51 114.7(7) . . ? C59 C50 C51 108.0(6) . . ? C58 C50 C47 110.1(5) . . ? C59 C50 C47 111.0(6) . . ? C51 C50 C47 109.4(4) . . ? C52 C51 C56 117.7(5) . . ? C52 C51 C50 123.1(5) . . ? C56 C51 C50 119.2(5) . . ? C53 C52 C51 122.2(5) . . ? C52 C53 C54 119.7(5) . . ? C55 C54 C53 120.1(5) . . ? C55 C54 C57 119.6(5) . . ? C53 C54 C57 120.2(5) . . ? C54 C55 C56 118.5(5) . . ? C51 C56 C55 121.5(5) . . ? O7 C57 O8 122.8(5) . . ? O7 C57 C54 119.9(5) . . ? O8 C57 C54 117.3(5) . . ? O7 C57 Cd2 66.9(3) . 3 ? O8 C57 Cd2 55.9(3) . 3 ? C54 C57 Cd2 172.9(4) . 3 ? F9 C58 F10 106.1(8) . . ? F9 C58 F8 103.2(6) . . ? F10 C58 F8 106.2(7) . . ? F9 C58 C50 114.4(7) . . ? F10 C58 C50 113.2(8) . . ? F8 C58 C50 112.8(8) . . ? F7 C59 F11 108.5(6) . . ? F7 C59 F12 101.9(10) . . ? F11 C59 F12 99.0(8) . . ? F7 C59 C50 120.6(8) . . ? F11 C59 C50 113.4(8) . . ? F12 C59 C50 110.6(7) . . ? N4 Cd1 N1 96.79(15) 3_445 . ? N4 Cd1 O2 88.35(14) 3_445 . ? N1 Cd1 O2 108.90(14) . . ? N4 Cd1 O4 95.99(14) 3_445 3_455 ? N1 Cd1 O4 144.76(13) . 3_455 ? O2 Cd1 O4 104.16(13) . 3_455 ? N4 Cd1 O3 117.05(15) 3_445 3_455 ? N1 Cd1 O3 89.79(14) . 3_455 ? O2 Cd1 O3 146.93(13) . 3_455 ? O4 Cd1 O3 55.25(12) 3_455 3_455 ? N4 Cd1 O1 143.13(14) 3_445 . ? N1 Cd1 O1 90.54(13) . . ? O2 Cd1 O1 55.27(11) . . ? O4 Cd1 O1 98.53(12) 3_455 . ? O3 Cd1 O1 98.99(13) 3_455 . ? N4 Cd1 C26 115.64(16) 3_445 . ? N1 Cd1 C26 101.83(14) . . ? O2 Cd1 C26 27.37(12) . . ? O4 Cd1 C26 101.91(13) 3_455 . ? O3 Cd1 C26 123.94(15) 3_455 . ? O1 Cd1 C26 27.93(11) . . ? N4 Cd1 C40 108.61(15) 3_445 3_455 ? N1 Cd1 C40 117.33(17) . 3_455 ? O2 Cd1 C40 127.52(15) . 3_455 ? O4 Cd1 C40 27.63(13) 3_455 3_455 ? O3 Cd1 C40 27.62(13) 3_455 3_455 ? O1 Cd1 C40 99.66(12) . 3_455 ? C26 Cd1 C40 115.35(14) . 3_455 ? O8 Cd2 N2 139.12(14) 3_445 . ? O8 Cd2 O5 105.64(13) 3_445 . ? N2 Cd2 O5 112.02(14) . . ? O8 Cd2 N3 101.81(14) 3_445 7_666 ? N2 Cd2 N3 94.38(13) . 7_666 ? O5 Cd2 N3 88.88(13) . 7_666 ? O8 Cd2 O7 54.61(12) 3_445 3_445 ? N2 Cd2 O7 86.46(14) . 3_445 ? O5 Cd2 O7 160.10(13) . 3_445 ? N3 Cd2 O7 97.30(14) 7_666 3_445 ? O8 Cd2 O6 89.64(12) 3_445 . ? N2 Cd2 O6 99.30(12) . . ? O5 Cd2 O6 54.53(12) . . ? N3 Cd2 O6 143.41(13) 7_666 . ? O7 Cd2 O6 117.19(13) 3_445 . ? O8 Cd2 C57 27.57(14) 3_445 3_445 ? N2 Cd2 C57 112.67(17) . 3_445 ? O5 Cd2 C57 133.15(16) . 3_445 ? N3 Cd2 C57 101.04(14) 7_666 3_445 ? O7 Cd2 C57 27.04(13) 3_445 3_445 ? O6 Cd2 C57 104.56(14) . 3_445 ? O8 Cd2 C43 96.78(13) 3_445 . ? N2 Cd2 C43 109.21(13) . . ? O5 Cd2 C43 27.54(13) . . ? N3 Cd2 C43 116.36(15) 7_666 . ? O7 Cd2 C43 140.68(15) 3_445 . ? O6 Cd2 C43 27.09(12) . . ? C57 Cd2 C43 120.16(16) 3_445 . ? C1 N1 C5 116.3(4) . . ? C1 N1 Cd1 118.0(3) . . ? C5 N1 Cd1 125.3(3) . . ? C12 N2 C11 115.8(4) . . ? C12 N2 Cd2 123.8(3) . . ? C11 N2 Cd2 120.4(3) . . ? C18 N3 C17 115.6(4) . . ? C18 N3 Cd2 122.8(3) . 7_666 ? C17 N3 Cd2 121.3(3) . 7_666 ? C23 N4 C24 117.3(4) . . ? C23 N4 Cd1 122.6(3) . 3 ? C24 N4 Cd1 119.7(3) . 3 ? C26 O1 Cd1 89.1(3) . . ? C26 O2 Cd1 94.0(3) . . ? C40 O3 Cd1 91.2(3) . 3_545 ? C40 O4 Cd1 92.7(3) . 3_545 ? C43 O5 Cd2 95.3(3) . . ? C43 O6 Cd2 86.2(3) . . ? C57 O7 Cd2 86.1(3) . 3 ? C57 O8 Cd2 96.5(3) . 3 ? C3 O9 C6 117.6(3) . . ? C9 O10 C8 117.0(3) . . ? C15 O11 C14 118.8(3) . . ? C21 O12 C20 118.8(3) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.002 -0.021 -0.001 5376 1471 ' ' 2 0.173 0.026 0.671 10 0 ' ' 3 0.827 0.026 0.829 10 0 ' ' 4 0.802 0.224 0.514 14 1 ' ' 5 0.198 0.224 0.986 14 1 ' ' 6 0.307 0.278 0.016 13 1 ' ' 7 0.693 0.278 0.484 12 1 ' ' 8 0.673 0.474 0.171 10 0 ' ' 9 0.327 0.474 0.329 10 0 ' ' 10 0.673 0.526 0.671 10 0 ' ' 11 0.327 0.526 0.829 10 0 ' ' 12 0.302 0.724 0.514 14 1 ' ' 13 0.698 0.724 0.986 14 1 ' ' 14 0.807 0.778 0.016 13 1 ' ' 15 0.193 0.778 0.484 12 1 ' ' 16 0.173 0.974 0.171 10 0 ' ' 17 0.827 0.974 0.329 10 0 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.087 _refine_diff_density_min -0.368 _refine_diff_density_rms 0.083