data_global _audit_creation_date 2016-02-20 _audit_creation_method 'by CrystalStructure 4.1' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2014). CrystalStructure. Version 4.1. Rigaku Corporation, Tokyo, Japan. Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. Siliqi, D. and Spagna R. (2007). J. Appl. Cryst. 40, 609-613. SIR2008 Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_1a_sbf6 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C62 H64 Cl6 F12 N4 O4 Sb2' _chemical_formula_moiety 'C62 H64 Cl6 F12 N4 O4 Sb2' _chemical_formula_weight 1613.41 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/a 1' _space_group_name_Hall '-P 2yab' _space_group_IT_number 14 loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,+Z' #------------------------------------------------------------------------------ _cell_length_a 17.1498 _cell_length_b 22.3820 _cell_length_c 18.7737 _cell_angle_alpha 90.0000 _cell_angle_beta 115.3430 _cell_angle_gamma 90.0000 _cell_volume 6512.7091 _cell_formula_units_Z 4 _cell_measurement_reflns_used 17422 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.51 _cell_measurement_temperature 143 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3232.00 _exptl_absorpt_coefficient_mu 1.158 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.706 _exptl_absorpt_correction_T_max 0.793 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 143 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 52466 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_theta_max 27.490 _diffrn_reflns_theta_min 3.013 _diffrn_reflns_theta_full 27.490 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.000 _diffrn_reflns_Laue_measured_fraction_full 0.000 _diffrn_reflns_point_group_measured_fraction_max 0.000 _diffrn_reflns_point_group_measured_fraction_full 0.000 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14880 _reflns_number_gt 12268 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1145 _refine_ls_R_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.2461 _refine_ls_wR_factor_gt 0.2331 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 14880 _refine_ls_number_parameters 910 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0957P)^2^+26.8406P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.013 _refine_diff_density_max 1.65 _refine_diff_density_min -1.23 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Sb' 'Sb' -0.5866 1.5461 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'F' 'F' 0.0171 0.0103 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.1484 0.1585 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb 0.42383(3) 0.25351(2) 0.78618(3) 0.04353(16) Uani 1 4 d . . . Sb2 Sb 0.2521(2) -0.1217(3) 0.7692(3) 0.0757(13) Uani 0.5 4 d . . . Sb3 Sb 0.2287(2) -0.1188(2) 0.7637(3) 0.0435(5) Uani 0.5 4 d . . . Cl1 Cl 0.5154(4) 0.2685(2) 0.0401(3) 0.166(2) Uani 1 4 d . . . Cl2 Cl 0.4949(5) 0.3238(3) 0.1686(4) 0.204(3) Uani 1 4 d . . . Cl3 Cl 0.1692(2) 0.22371(14) 0.3667(2) 0.0966(9) Uani 1 4 d . . . Cl4 Cl 0.3245(3) 0.22744(18) 0.5137(2) 0.1240(13) Uani 1 4 d . . . Cl5 Cl 0.5387(2) 0.46729(16) 0.7372(2) 0.1002(10) Uani 1 4 d . . . Cl6 Cl 0.41363(18) 0.52223(15) 0.78436(18) 0.0891(8) Uani 1 4 d . . . F1 F 0.5422(2) 0.25272(17) 0.8524(2) 0.0420(9) Uani 1 4 d . . . F2 F 0.3048(3) 0.2531(3) 0.7209(3) 0.0739(16) Uani 1 4 d . . . F3 F 0.4076(8) 0.2032(7) 0.8659(6) 0.060(4) Uani 0.5 4 d . . . F4 F 0.4021(8) 0.1896(6) 0.8187(12) 0.101(6) Uani 0.5 4 d . . . F5 F 0.4422(8) 0.1717(7) 0.7544(9) 0.092(4) Uani 0.5 4 d . . . F6 F 0.4421(6) 0.2173(9) 0.7087(10) 0.097(5) Uani 0.5 4 d . . . F7 F 0.4456(8) 0.2829(15) 0.7107(10) 0.171(12) Uani 0.5 4 d . . . F8 F 0.4423(8) 0.3305(6) 0.7444(8) 0.072(4) Uani 0.5 4 d . . . F9 F 0.4070(13) 0.3166(7) 0.8313(15) 0.124(10) Uani 0.5 4 d . . . F10 F 0.4044(13) 0.3051(10) 0.8569(10) 0.077(6) Uani 0.5 4 d . . . F11 F 0.280(3) -0.0440(14) 0.762(2) 0.119(12) Uani 0.5 4 d . . . F12 F 0.256(3) -0.0440(14) 0.752(3) 0.162(17) Uani 0.5 4 d . . . F13 F 0.1302(12) -0.0968(7) 0.6889(6) 0.104(7) Uani 0.5 4 d . . . F14 F 0.1214(19) -0.1117(17) 0.716(3) 0.26(2) Uani 0.5 4 d . . . F15 F 0.2370(17) -0.1440(11) 0.6660(14) 0.112(7) Uani 0.5 4 d . . . F16 F 0.264(4) -0.1418(18) 0.696(2) 0.29(3) Uani 0.5 4 d . . . F17 F 0.1876(12) -0.1901(10) 0.7736(12) 0.081(6) Uani 0.5 4 d . . . F18 F 0.228(2) -0.2019(10) 0.7720(16) 0.189(18) Uani 0.5 4 d . . . F19 F 0.3400(14) -0.1400(9) 0.8535(13) 0.109(6) Uani 0.5 4 d . . . F20 F 0.3528(15) -0.1301(15) 0.798(2) 0.26(2) Uani 0.5 4 d . . . F21 F 0.244(3) -0.1073(14) 0.8548(18) 0.25(3) Uani 0.5 4 d . . . F22 F 0.2027(9) -0.0893(10) 0.8458(10) 0.071(4) Uani 0.5 4 d . . . O1 O 0.1633(3) -0.0690(2) 0.4174(3) 0.0488(12) Uani 1 4 d . . . O2 O 0.4766(6) -0.0296(3) 1.0924(4) 0.094(2) Uani 1 4 d . . . O3 O 0.3688(5) 0.5891(3) 0.9970(4) 0.0725(18) Uani 1 4 d . . . O4 O 0.1365(4) 0.5349(3) 0.3689(4) 0.0723(19) Uani 1 4 d . . . N1 N 0.1173(3) 0.1306(2) 0.5709(3) 0.0302(10) Uani 1 4 d . . . N2 N 0.2643(3) 0.1481(2) 0.8979(3) 0.0285(10) Uani 1 4 d . . . N3 N 0.2465(3) 0.3640(2) 0.8776(3) 0.0296(10) Uani 1 4 d . . . N4 N 0.1104(3) 0.3465(2) 0.5503(3) 0.0313(10) Uani 1 4 d . . . C1 C 0.0792(4) 0.1835(3) 0.5267(3) 0.0311(12) Uani 1 4 d . . . C2 C 0.1136(4) 0.2386(3) 0.5568(3) 0.0292(12) Uani 1 4 d . . . C3 C 0.0753(4) 0.2902(3) 0.5152(4) 0.0320(12) Uani 1 4 d . . . C4 C 0.0065(4) 0.2862(3) 0.4411(4) 0.0386(14) Uani 1 4 d . . . C5 C -0.0249(4) 0.2312(3) 0.4102(4) 0.0400(15) Uani 1 4 d . . . C6 C 0.0099(4) 0.1790(3) 0.4517(4) 0.0380(14) Uani 1 4 d . . . C7 C 0.1268(4) 0.0787(3) 0.5312(3) 0.0304(12) Uani 1 4 d . . . C8 C 0.1554(4) 0.0847(3) 0.4717(4) 0.0364(13) Uani 1 4 d . . . C9 C 0.1666(4) 0.0338(3) 0.4351(4) 0.0413(15) Uani 1 4 d . . . C10 C 0.1501(4) -0.0226(3) 0.4573(4) 0.0370(14) Uani 1 4 d . . . C11 C 0.1211(4) -0.0280(3) 0.5157(4) 0.0340(13) Uani 1 4 d . . . C12 C 0.1103(4) 0.0231(3) 0.5528(4) 0.0350(13) Uani 1 4 d . . . C13 C 0.1506(4) 0.1315(2) 0.6524(3) 0.0276(11) Uani 1 4 d . . . C14 C 0.2237(4) 0.0972(3) 0.6987(4) 0.0314(12) Uani 1 4 d . . . C15 C 0.2603(4) 0.1013(3) 0.7791(3) 0.0278(11) Uani 1 4 d . . . C16 C 0.2244(3) 0.1401(3) 0.8168(3) 0.0264(11) Uani 1 4 d . . . C17 C 0.1472(4) 0.1702(3) 0.7713(3) 0.0279(11) Uani 1 4 d . . . C18 C 0.1119(4) 0.1663(3) 0.6913(3) 0.0275(11) Uani 1 4 d . . . C19 C 0.3186(4) 0.1021(3) 0.9482(3) 0.0302(12) Uani 1 4 d . . . C20 C 0.2914(4) 0.0431(3) 0.9341(4) 0.0360(13) Uani 1 4 d . . . C21 C 0.3428(5) -0.0015(3) 0.9806(4) 0.0474(17) Uani 1 4 d . . . C22 C 0.4218(6) 0.0123(4) 1.0430(4) 0.0541(19) Uani 1 4 d . . . C23 C 0.4483(6) 0.0711(4) 1.0567(5) 0.063(2) Uani 1 4 d . . . C24 C 0.3970(5) 0.1158(3) 1.0095(4) 0.0475(17) Uani 1 4 d . . . C25 C 0.2577(4) 0.2043(3) 0.9307(3) 0.0286(11) Uani 1 4 d . . . C26 C 0.2524(5) 0.2072(3) 1.0026(4) 0.0403(15) Uani 1 4 d . . . C27 C 0.2460(6) 0.2624(3) 1.0328(4) 0.0461(18) Uani 1 4 d . . . C28 C 0.2441(5) 0.3150(3) 0.9936(4) 0.0397(15) Uani 1 4 d . . . C29 C 0.2491(4) 0.3115(3) 0.9210(3) 0.0289(11) Uani 1 4 d . . . C30 C 0.2573(4) 0.2563(2) 0.8909(3) 0.0249(11) Uani 1 4 d . . . C31 C 0.2816(4) 0.4193(3) 0.9138(4) 0.0366(14) Uani 1 4 d . . . C32 C 0.3570(5) 0.4236(3) 0.9798(4) 0.0469(17) Uani 1 4 d . . . C33 C 0.3898(5) 0.4815(4) 1.0100(4) 0.0523(19) Uani 1 4 d . . . C34 C 0.3422(5) 0.5310(3) 0.9712(5) 0.0510(18) Uani 1 4 d . . . C35 C 0.2673(6) 0.5272(3) 0.9069(5) 0.0538(19) Uani 1 4 d . . . C36 C 0.2359(5) 0.4717(3) 0.8779(5) 0.0476(17) Uani 1 4 d . . . C37 C 0.2101(4) 0.3615(2) 0.7953(3) 0.0271(11) Uani 1 4 d . . . C38 C 0.2476(4) 0.3938(3) 0.7533(4) 0.0312(12) Uani 1 4 d . . . C39 C 0.2134(4) 0.3896(3) 0.6724(4) 0.0285(11) Uani 1 4 d . . . C40 C 0.1411(4) 0.3539(3) 0.6312(3) 0.0278(11) Uani 1 4 d . . . C41 C 0.1010(4) 0.3239(3) 0.6730(4) 0.0295(12) Uani 1 4 d . . . C42 C 0.1355(4) 0.3277(3) 0.7535(4) 0.0293(12) Uani 1 4 d . . . C43 C 0.1150(4) 0.3950(3) 0.5030(4) 0.0321(13) Uani 1 4 d . . . C44 C 0.0951(4) 0.4515(3) 0.5176(4) 0.0387(14) Uani 1 4 d . . . C45 C 0.1035(4) 0.5000(3) 0.4752(5) 0.0468(17) Uani 1 4 d . . . C46 C 0.1291(4) 0.4901(3) 0.4152(5) 0.0473(18) Uani 1 4 d . . . C47 C 0.1476(5) 0.4333(4) 0.3995(4) 0.0464(17) Uani 1 4 d . . . C48 C 0.1408(4) 0.3859(3) 0.4421(4) 0.0379(14) Uani 1 4 d . . . C49 C 0.1412(6) -0.1265(3) 0.4341(6) 0.061(2) Uani 1 4 d . . . C50 C 0.4573(9) -0.0882(6) 1.0840(9) 0.113(5) Uani 1 4 d . . . C51 C 0.4413(6) 0.5975(4) 1.0685(6) 0.071(3) Uani 1 4 d . . . C52 C 0.1143(8) 0.5937(5) 0.3818(10) 0.117(6) Uani 1 4 d . . . C53 C -0.1735(9) 0.3434(5) 0.2513(7) 0.088(3) Uani 1 4 d . . . C54 C -0.2099(8) 0.3861(5) 0.2828(7) 0.089(3) Uani 1 4 d . . . C55 C -0.1731(8) 0.4394(5) 0.3064(7) 0.090(3) Uani 1 4 d . . . C56 C -0.1025(8) 0.4549(6) 0.2975(7) 0.093(4) Uani 1 4 d . . . C57 C -0.0641(7) 0.4163(7) 0.2668(7) 0.095(4) Uani 1 4 d . . . C58 C -0.0963(8) 0.3587(6) 0.2424(6) 0.088(4) Uani 1 4 d . . . C59 C -0.0495(11) 0.3165(7) 0.2150(8) 0.136(6) Uani 1 4 d . . . C60 C 0.5724(14) 0.2900(11) 0.1314(12) 0.182(8) Uani 1 4 d . . . C61 C 0.5022(6) 0.5345(5) 0.7582(6) 0.074(3) Uani 1 4 d . . . C62 C 0.2808(8) 0.2346(5) 0.4120(7) 0.084(3) Uani 1 4 d . . . H2 H 0.16324 0.24127 0.60574 0.0350 Uiso 1 4 calc R . . H4 H -0.01869 0.32142 0.41208 0.0463 Uiso 1 4 calc R . . H5 H -0.07146 0.2287 0.35927 0.0480 Uiso 1 4 calc R . . H6 H -0.01274 0.14106 0.42981 0.0456 Uiso 1 4 calc R . . H8 H 0.16698 0.1231 0.45677 0.0437 Uiso 1 4 calc R . . H9 H 0.18553 0.0373 0.39457 0.0496 Uiso 1 4 calc R . . H11 H 0.10879 -0.06632 0.53023 0.0408 Uiso 1 4 calc R . . H12 H 0.09134 0.01953 0.59333 0.0419 Uiso 1 4 calc R . . H14 H 0.24779 0.07083 0.67375 0.0377 Uiso 1 4 calc R . . H15 H 0.3098 0.07807 0.80971 0.0333 Uiso 1 4 calc R . . H17 H 0.11956 0.1933 0.79629 0.0335 Uiso 1 4 calc R . . H18 H 0.06004 0.1873 0.66098 0.0329 Uiso 1 4 calc R . . H20 H 0.2372 0.03362 0.89216 0.0432 Uiso 1 4 calc R . . H21 H 0.32453 -0.04194 0.97038 0.0568 Uiso 1 4 calc R . . H23 H 0.50221 0.08081 1.09894 0.0752 Uiso 1 4 calc R . . H24 H 0.41556 0.15616 1.01915 0.0570 Uiso 1 4 calc R . . H26 H 0.253 0.17166 1.03051 0.0484 Uiso 1 4 calc R . . H27 H 0.24288 0.26424 1.08205 0.0554 Uiso 1 4 calc R . . H28 H 0.23961 0.35251 1.01518 0.0476 Uiso 1 4 calc R . . H30 H 0.26258 0.25439 0.84262 0.0298 Uiso 1 4 calc R . . H32 H 0.38746 0.38862 1.00548 0.0563 Uiso 1 4 calc R . . H33 H 0.44288 0.48593 1.0556 0.0628 Uiso 1 4 calc R . . H35 H 0.23654 0.56225 0.88182 0.0646 Uiso 1 4 calc R . . H36 H 0.18226 0.46847 0.83278 0.0571 Uiso 1 4 calc R . . H38 H 0.29639 0.4185 0.78088 0.0374 Uiso 1 4 calc R . . H39 H 0.23919 0.41117 0.64439 0.0342 Uiso 1 4 calc R . . H41 H 0.05022 0.30105 0.64523 0.0354 Uiso 1 4 calc R . . H42 H 0.1086 0.30729 0.78138 0.0351 Uiso 1 4 calc R . . H44 H 0.07526 0.45768 0.55716 0.0464 Uiso 1 4 calc R . . H45 H 0.09186 0.53937 0.48707 0.0562 Uiso 1 4 calc R . . H47 H 0.16525 0.42696 0.35858 0.0557 Uiso 1 4 calc R . . H48 H 0.15348 0.34671 0.43069 0.0455 Uiso 1 4 calc R . . H49A H 0.07969 -0.12752 0.42205 0.0730 Uiso 1 4 calc R . . H49B H 0.17533 -0.13558 0.49009 0.0730 Uiso 1 4 calc R . . H49C H 0.15336 -0.15626 0.40194 0.0730 Uiso 1 4 calc R . . H50A H 0.4507 -0.10167 1.03209 0.1360 Uiso 1 4 calc R . . H50B H 0.40325 -0.09489 1.08882 0.1360 Uiso 1 4 calc R . . H50C H 0.50387 -0.11074 1.12515 0.1360 Uiso 1 4 calc R . . H51A H 0.49174 0.57921 1.06546 0.0855 Uiso 1 4 calc R . . H51B H 0.43151 0.5789 1.11115 0.0855 Uiso 1 4 calc R . . H51C H 0.45161 0.64041 1.07885 0.0855 Uiso 1 4 calc R . . H52A H 0.1516 0.60597 0.43586 0.1405 Uiso 1 4 calc R . . H52B H 0.05393 0.59444 0.37369 0.1405 Uiso 1 4 calc R . . H52C H 0.12196 0.62116 0.34465 0.1405 Uiso 1 4 calc R . . H53 H -0.19908 0.30505 0.23616 0.1053 Uiso 1 4 calc R . . H54 H -0.26158 0.37686 0.28735 0.1065 Uiso 1 4 calc R . . H55 H -0.19747 0.46682 0.32985 0.1080 Uiso 1 4 calc R . . H56 H -0.07876 0.49368 0.3131 0.1119 Uiso 1 4 calc R . . H57 H -0.01383 0.42874 0.26158 0.1135 Uiso 1 4 calc R . . H59A H 0.00795 0.30914 0.25746 0.1631 Uiso 1 4 calc R . . H59B H -0.04368 0.3334 0.16936 0.1631 Uiso 1 4 calc R . . H59C H -0.08145 0.27879 0.19991 0.1631 Uiso 1 4 calc R . . H60A H 0.61579 0.32006 0.1337 0.2185 Uiso 1 4 calc R . . H60B H 0.60294 0.2555 0.16455 0.2185 Uiso 1 4 calc R . . H61A H 0.48307 0.56101 0.71162 0.0889 Uiso 1 4 calc R . . H61B H 0.54998 0.55456 0.80238 0.0889 Uiso 1 4 calc R . . H62A H 0.30852 0.20515 0.39084 0.1011 Uiso 1 4 calc R . . H62B H 0.294 0.275 0.39867 0.1011 Uiso 1 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sb1 0.0227(2) 0.0603(3) 0.0472(3) -0.00620(18) 0.01452(19) -0.0104(2) Sb2 0.129(3) 0.0473(14) 0.0575(19) -0.033(2) 0.047(3) -0.0116(12) Sb3 0.0482(8) 0.0398(8) 0.0361(7) -0.0150(6) 0.0121(6) 0.0009(6) Cl1 0.224(6) 0.133(4) 0.126(4) -0.050(4) 0.059(4) -0.002(3) Cl2 0.243(7) 0.163(5) 0.188(6) 0.048(5) 0.076(5) -0.025(4) Cl3 0.094(2) 0.0824(19) 0.131(3) 0.0041(15) 0.066(2) 0.0217(18) Cl4 0.175(4) 0.098(2) 0.099(3) -0.008(2) 0.059(3) 0.002(2) Cl5 0.092(2) 0.115(2) 0.097(2) 0.0310(18) 0.0430(18) 0.0037(18) Cl6 0.0752(17) 0.110(2) 0.0854(18) 0.0174(15) 0.0372(15) 0.0169(16) F1 0.0284(18) 0.050(2) 0.049(2) -0.0014(15) 0.0175(17) 0.0030(17) F2 0.027(2) 0.108(4) 0.077(4) -0.008(2) 0.013(2) -0.029(3) F3 0.039(5) 0.096(9) 0.055(6) 0.005(5) 0.028(5) 0.038(6) F4 0.041(6) 0.070(9) 0.176(17) -0.009(6) 0.032(10) 0.067(11) F5 0.062(7) 0.101(10) 0.099(10) 0.001(7) 0.020(7) -0.046(8) F6 0.032(5) 0.142(13) 0.106(11) -0.005(7) 0.020(6) -0.091(10) F7 0.045(7) 0.36(3) 0.071(11) -0.048(16) -0.010(7) 0.134(17) F8 0.053(6) 0.075(7) 0.071(9) -0.011(5) 0.008(6) 0.027(6) F9 0.051(9) 0.029(6) 0.23(3) 0.013(5) -0.004(13) -0.047(11) F10 0.040(7) 0.144(17) 0.056(7) -0.000(8) 0.028(6) -0.038(8) F11 0.22(3) 0.070(17) 0.096(15) -0.085(18) 0.099(18) -0.035(12) F12 0.29(5) 0.052(16) 0.14(3) 0.024(19) 0.09(3) 0.009(15) F13 0.153(16) 0.077(8) 0.017(4) -0.025(9) -0.025(6) 0.000(5) F14 0.16(2) 0.29(4) 0.40(5) 0.00(2) 0.18(3) -0.16(4) F15 0.218(19) 0.075(10) 0.102(14) -0.070(11) 0.124(14) -0.055(10) F16 0.69(9) 0.123(18) 0.18(3) -0.19(3) 0.31(5) -0.11(2) F17 0.103(9) 0.085(14) 0.047(7) -0.058(9) 0.023(7) -0.009(7) F18 0.43(5) 0.038(9) 0.090(13) -0.07(2) 0.11(3) -0.003(8) F19 0.108(13) 0.077(9) 0.119(15) -0.002(8) 0.026(12) 0.014(10) F20 0.086(16) 0.21(3) 0.30(4) 0.038(16) -0.08(2) -0.09(3) F21 0.56(7) 0.16(3) 0.14(2) -0.21(4) 0.24(4) -0.085(19) F22 0.066(6) 0.094(10) 0.044(7) -0.013(6) 0.016(5) -0.025(6) O1 0.052(3) 0.047(3) 0.053(3) -0.003(2) 0.027(2) -0.024(2) O2 0.135(7) 0.050(4) 0.081(5) 0.043(4) 0.030(5) 0.019(3) O3 0.089(5) 0.040(3) 0.070(4) -0.009(3) 0.017(3) -0.012(3) O4 0.065(4) 0.067(4) 0.096(5) 0.021(3) 0.044(4) 0.052(4) N1 0.035(3) 0.028(3) 0.027(2) -0.000(2) 0.013(2) -0.0018(19) N2 0.037(3) 0.023(2) 0.025(2) -0.0014(19) 0.014(2) -0.0034(18) N3 0.041(3) 0.021(2) 0.031(3) -0.0056(19) 0.020(2) -0.0050(19) N4 0.031(2) 0.033(3) 0.027(2) 0.005(2) 0.009(2) 0.004(2) C1 0.026(3) 0.037(3) 0.023(3) -0.001(2) 0.004(2) 0.001(2) C2 0.028(3) 0.031(3) 0.027(3) -0.000(2) 0.011(2) -0.001(2) C3 0.031(3) 0.036(3) 0.030(3) 0.004(2) 0.013(2) 0.004(2) C4 0.030(3) 0.047(4) 0.031(3) 0.005(3) 0.006(3) 0.006(3) C5 0.035(3) 0.047(4) 0.029(3) 0.003(3) 0.004(3) 0.006(3) C6 0.037(3) 0.042(4) 0.031(3) -0.007(3) 0.010(3) -0.008(3) C7 0.029(3) 0.031(3) 0.031(3) -0.004(2) 0.012(2) -0.005(2) C8 0.038(3) 0.042(4) 0.032(3) -0.001(3) 0.016(3) -0.002(3) C9 0.043(4) 0.053(4) 0.034(3) -0.000(3) 0.022(3) -0.009(3) C10 0.031(3) 0.044(4) 0.034(3) -0.004(3) 0.012(3) -0.013(3) C11 0.030(3) 0.032(3) 0.038(3) -0.010(2) 0.011(3) -0.010(2) C12 0.036(3) 0.043(4) 0.029(3) -0.010(3) 0.017(3) -0.009(3) C13 0.028(3) 0.025(3) 0.026(3) -0.002(2) 0.008(2) -0.002(2) C14 0.036(3) 0.030(3) 0.031(3) -0.001(2) 0.017(3) -0.006(2) C15 0.029(3) 0.026(3) 0.027(3) 0.001(2) 0.010(2) -0.002(2) C16 0.024(3) 0.027(3) 0.028(3) -0.002(2) 0.012(2) -0.004(2) C17 0.032(3) 0.024(3) 0.033(3) -0.004(2) 0.019(2) -0.005(2) C18 0.024(3) 0.030(3) 0.028(3) 0.000(2) 0.011(2) 0.001(2) C19 0.037(3) 0.026(3) 0.025(3) 0.001(2) 0.012(2) 0.003(2) C20 0.042(3) 0.027(3) 0.037(3) -0.004(2) 0.015(3) 0.001(2) C21 0.070(5) 0.031(3) 0.047(4) -0.003(3) 0.031(4) -0.002(3) C22 0.069(5) 0.046(4) 0.036(4) 0.017(4) 0.012(4) 0.012(3) C23 0.062(5) 0.047(5) 0.048(4) 0.012(4) -0.005(4) -0.001(4) C24 0.056(4) 0.033(4) 0.040(4) -0.003(3) 0.007(3) -0.008(3) C25 0.036(3) 0.025(3) 0.028(3) -0.002(2) 0.016(2) -0.003(2) C26 0.064(4) 0.033(3) 0.029(3) -0.002(3) 0.026(3) 0.004(2) C27 0.084(6) 0.033(3) 0.037(4) -0.006(3) 0.041(4) -0.007(3) C28 0.057(4) 0.032(3) 0.037(3) -0.002(3) 0.027(3) -0.007(3) C29 0.033(3) 0.027(3) 0.027(3) 0.000(2) 0.014(2) -0.000(2) C30 0.029(3) 0.024(3) 0.023(3) -0.003(2) 0.013(2) -0.002(2) C31 0.052(4) 0.033(3) 0.035(3) -0.012(3) 0.028(3) -0.012(3) C32 0.055(4) 0.045(4) 0.041(4) -0.010(3) 0.020(3) -0.005(3) C33 0.044(4) 0.066(5) 0.040(4) -0.001(3) 0.012(3) -0.012(3) C34 0.061(5) 0.038(4) 0.057(5) 0.002(3) 0.028(4) -0.002(3) C35 0.073(5) 0.035(4) 0.050(4) 0.005(3) 0.023(4) 0.001(3) C36 0.068(5) 0.030(3) 0.047(4) -0.009(3) 0.028(4) -0.011(3) C37 0.033(3) 0.018(2) 0.034(3) -0.003(2) 0.018(2) -0.004(2) C38 0.032(3) 0.027(3) 0.037(3) -0.003(2) 0.017(3) -0.001(2) C39 0.031(3) 0.027(3) 0.033(3) 0.001(2) 0.019(2) 0.003(2) C40 0.026(3) 0.027(3) 0.030(3) 0.001(2) 0.012(2) 0.002(2) C41 0.024(3) 0.029(3) 0.034(3) -0.002(2) 0.010(2) -0.000(2) C42 0.028(3) 0.028(3) 0.035(3) 0.003(2) 0.017(2) 0.001(2) C43 0.024(3) 0.037(3) 0.030(3) 0.004(2) 0.006(2) 0.011(2) C44 0.026(3) 0.045(4) 0.048(4) 0.009(3) 0.019(3) 0.010(3) C45 0.041(4) 0.031(3) 0.070(5) 0.008(3) 0.024(4) 0.015(3) C46 0.033(3) 0.053(4) 0.058(4) 0.012(3) 0.022(3) 0.027(3) C47 0.043(4) 0.059(5) 0.041(4) 0.012(3) 0.023(3) 0.020(3) C48 0.033(3) 0.045(4) 0.033(3) 0.007(3) 0.012(3) 0.005(3) C49 0.061(5) 0.044(4) 0.079(6) -0.020(4) 0.032(5) -0.038(4) C50 0.119(11) 0.085(9) 0.134(12) 0.020(8) 0.053(10) 0.036(8) C51 0.066(6) 0.055(5) 0.078(6) -0.019(4) 0.018(5) -0.031(5) C52 0.086(8) 0.077(7) 0.223(16) 0.043(6) 0.100(10) 0.085(9) C53 0.108(9) 0.055(6) 0.073(7) 0.027(6) 0.012(6) 0.015(5) C54 0.078(7) 0.090(8) 0.091(8) 0.004(6) 0.029(6) 0.023(6) C55 0.094(8) 0.079(8) 0.084(8) -0.014(6) 0.025(7) -0.010(6) C56 0.084(8) 0.101(9) 0.084(8) -0.017(7) 0.025(7) -0.030(7) C57 0.053(6) 0.126(11) 0.068(7) -0.010(6) -0.009(5) 0.002(7) C58 0.096(8) 0.099(8) 0.043(5) 0.056(7) 0.004(5) 0.014(5) C59 0.182(16) 0.146(14) 0.077(9) 0.072(12) 0.053(10) 0.023(9) C60 0.168(19) 0.23(2) 0.137(17) 0.014(17) 0.052(15) -0.020(17) C61 0.064(6) 0.087(7) 0.066(6) 0.011(5) 0.023(5) 0.002(5) C62 0.098(8) 0.076(7) 0.078(7) 0.008(6) 0.037(6) 0.008(6) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Sb1 F1 1.873(3) yes . . Sb1 F2 1.878(4) yes . . Sb1 F3 1.985(15) yes . . Sb1 F4 1.659(17) yes . . Sb1 F5 1.992(17) yes . . Sb1 F6 1.807(19) yes . . Sb1 F7 1.74(2) yes . . Sb1 F8 1.974(14) yes . . Sb1 F9 1.73(2) yes . . Sb1 F10 1.89(2) yes . . Sb2 F11 1.83(3) yes . . Sb2 F12 1.77(3) yes . . Sb2 F13 2.063(16) yes . . Sb2 F14 2.04(3) yes . . Sb2 F15 1.91(3) yes . . Sb2 F16 1.53(5) yes . . Sb2 F17 1.91(2) yes . . Sb2 F18 1.85(3) yes . . Sb2 F19 1.703(19) yes . . Sb2 F20 1.59(3) yes . . Sb2 F21 1.70(4) yes . . Sb2 F22 2.09(2) yes . . Sb3 F11 1.90(4) yes . . Sb3 F12 1.78(4) yes . . Sb3 F13 1.743(15) yes . . Sb3 F14 1.67(3) yes . . Sb3 F15 1.98(3) yes . . Sb3 F16 1.70(6) yes . . Sb3 F17 1.79(2) yes . . Sb3 F18 1.87(2) yes . . Sb3 F19 1.988(19) yes . . Sb3 F20 1.96(3) yes . . Sb3 F21 1.64(4) yes . . Sb3 F22 1.90(2) yes . . Cl1 C60 1.64(2) yes . . Cl2 C60 1.90(3) yes . . Cl3 C62 1.747(13) yes . . Cl4 C62 1.733(12) yes . . Cl5 C61 1.739(12) yes . . Cl6 C61 1.805(13) yes . . F3 F4 0.90(3) yes . . F4 F5 1.67(3) yes . . F5 F6 1.33(3) yes . . F6 F7 1.47(4) yes . . F7 F8 1.25(3) yes . . F9 F10 0.57(4) yes . . F11 F12 0.38(7) yes . . F13 F14 0.67(5) yes . . F15 F16 0.56(4) yes . . F17 F18 0.76(5) yes . . F19 F20 1.18(5) yes . . F21 F22 0.76(5) yes . . O1 C10 1.354(9) yes . . O1 C49 1.415(10) yes . . O2 C22 1.370(10) yes . . O2 C50 1.345(15) yes . . O3 C34 1.395(9) yes . . O3 C51 1.398(10) yes . . O4 C46 1.369(11) yes . . O4 C52 1.418(14) yes . . N1 C1 1.433(7) yes . . N1 C7 1.428(8) yes . . N1 C13 1.385(8) yes . . N2 C16 1.388(7) yes . . N2 C19 1.437(7) yes . . N2 C25 1.426(8) yes . . N3 C29 1.421(8) yes . . N3 C31 1.415(8) yes . . N3 C37 1.398(8) yes . . N4 C3 1.429(8) yes . . N4 C40 1.388(8) yes . . N4 C43 1.426(9) yes . . C1 C2 1.379(8) yes . . C1 C6 1.405(7) yes . . C2 C3 1.393(8) yes . . C3 C4 1.389(7) yes . . C4 C5 1.369(9) yes . . C5 C6 1.390(9) yes . . C7 C8 1.406(11) yes . . C7 C12 1.376(9) yes . . C8 C9 1.385(10) yes . . C9 C10 1.396(10) yes . . C10 C11 1.390(11) yes . . C11 C12 1.393(10) yes . . C13 C14 1.409(7) yes . . C13 C18 1.413(10) yes . . C14 C15 1.368(8) yes . . C15 C16 1.416(9) yes . . C16 C17 1.404(7) yes . . C17 C18 1.360(8) yes . . C19 C20 1.388(8) yes . . C19 C24 1.378(8) yes . . C20 C21 1.370(9) yes . . C21 C22 1.394(10) yes . . C22 C23 1.382(11) yes . . C23 C24 1.375(10) yes . . C25 C26 1.392(11) yes . . C25 C30 1.383(8) yes . . C26 C27 1.384(10) yes . . C27 C28 1.381(10) yes . . C28 C29 1.403(11) yes . . C29 C30 1.390(8) yes . . C31 C32 1.358(8) yes . . C31 C36 1.412(9) yes . . C32 C33 1.432(11) yes . . C33 C34 1.383(11) yes . . C34 C35 1.337(10) yes . . C35 C36 1.370(10) yes . . C37 C38 1.411(10) yes . . C37 C42 1.400(7) yes . . C38 C39 1.378(9) yes . . C39 C40 1.398(7) yes . . C40 C41 1.416(10) yes . . C41 C42 1.371(9) yes . . C43 C44 1.369(10) yes . . C43 C48 1.405(11) yes . . C44 C45 1.389(11) yes . . C45 C46 1.391(14) yes . . C46 C47 1.373(11) yes . . C47 C48 1.364(11) yes . . C53 C54 1.40(2) yes . . C53 C58 1.44(2) yes . . C54 C55 1.334(17) yes . . C55 C56 1.34(2) yes . . C56 C57 1.36(2) yes . . C57 C58 1.399(19) yes . . C58 C59 1.47(2) yes . . C2 H2 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49A 0.980 no . . C49 H49B 0.980 no . . C49 H49C 0.980 no . . C50 H50A 0.980 no . . C50 H50B 0.980 no . . C50 H50C 0.980 no . . C51 H51A 0.980 no . . C51 H51B 0.980 no . . C51 H51C 0.980 no . . C52 H52A 0.980 no . . C52 H52B 0.980 no . . C52 H52C 0.980 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C55 H55 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C59 H59A 0.980 no . . C59 H59B 0.980 no . . C59 H59C 0.980 no . . C60 H60A 0.990 no . . C60 H60B 0.990 no . . C61 H61A 0.990 no . . C61 H61B 0.990 no . . C62 H62A 0.990 no . . C62 H62B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 F1 Sb1 F2 178.9(2) yes . . . F1 Sb1 F3 87.5(4) yes . . . F1 Sb1 F4 95.6(4) yes . . . F1 Sb1 F5 85.7(4) yes . . . F1 Sb1 F6 91.0(3) yes . . . F1 Sb1 F7 89.7(4) yes . . . F1 Sb1 F8 87.7(4) yes . . . F1 Sb1 F9 92.5(6) yes . . . F1 Sb1 F10 90.4(5) yes . . . F2 Sb1 F3 91.4(4) yes . . . F2 Sb1 F4 83.3(4) yes . . . F2 Sb1 F5 93.9(4) yes . . . F2 Sb1 F6 89.3(4) yes . . . F2 Sb1 F7 91.3(4) yes . . . F2 Sb1 F8 93.4(4) yes . . . F2 Sb1 F9 87.8(6) yes . . . F2 Sb1 F10 89.5(6) yes . . . F3 Sb1 F4 26.8(8) yes . . . F3 Sb1 F5 78.2(7) yes . . . F3 Sb1 F6 118.8(8) yes . . . F3 Sb1 F7 167.4(11) yes . . . F3 Sb1 F8 153.2(6) yes . . . F3 Sb1 F9 89.3(10) yes . . . F3 Sb1 F10 72.1(8) yes . . . F4 Sb1 F5 53.6(9) yes . . . F4 Sb1 F6 93.0(10) yes . . . F4 Sb1 F7 141.7(13) yes . . . F4 Sb1 F8 176.6(6) yes . . . F4 Sb1 F9 114.4(12) yes . . . F4 Sb1 F10 97.6(10) yes . . . F5 Sb1 F6 40.7(8) yes . . . F5 Sb1 F7 89.3(12) yes . . . F5 Sb1 F8 127.6(7) yes . . . F5 Sb1 F9 167.4(10) yes . . . F5 Sb1 F10 150.2(8) yes . . . F6 Sb1 F7 48.9(12) yes . . . F6 Sb1 F8 87.7(8) yes . . . F6 Sb1 F9 151.9(11) yes . . . F6 Sb1 F10 169.1(9) yes . . . F7 Sb1 F8 38.8(12) yes . . . F7 Sb1 F9 103.2(14) yes . . . F7 Sb1 F10 120.3(12) yes . . . F8 Sb1 F9 64.6(10) yes . . . F8 Sb1 F10 81.5(8) yes . . . F9 Sb1 F10 17.2(11) yes . . . F11 Sb2 F12 12(2) yes . . . F11 Sb2 F13 84.5(13) yes . . . F11 Sb2 F14 97.4(18) yes . . . F11 Sb2 F15 95.4(15) yes . . . F11 Sb2 F16 94(2) yes . . . F11 Sb2 F17 160.7(17) yes . . . F11 Sb2 F18 175(2) yes . . . F11 Sb2 F19 98.3(13) yes . . . F11 Sb2 F20 81.5(19) yes . . . F11 Sb2 F21 91.5(18) yes . . . F11 Sb2 F22 85.6(17) yes . . . F12 Sb2 F13 73.1(16) yes . . . F12 Sb2 F14 86(2) yes . . . F12 Sb2 F15 94.3(19) yes . . . F12 Sb2 F16 96(2) yes . . . F12 Sb2 F17 149(2) yes . . . F12 Sb2 F18 169.6(17) yes . . . F12 Sb2 F19 108.4(15) yes . . . F12 Sb2 F20 93(2) yes . . . F12 Sb2 F21 90(2) yes . . . F12 Sb2 F22 81(2) yes . . . F13 Sb2 F14 18.8(14) yes . . . F13 Sb2 F15 70.9(9) yes . . . F13 Sb2 F16 85(2) yes . . . F13 Sb2 F17 79.9(7) yes . . . F13 Sb2 F18 96.6(11) yes . . . F13 Sb2 F19 164.0(11) yes . . . F13 Sb2 F20 153.6(17) yes . . . F13 Sb2 F21 99.8(16) yes . . . F13 Sb2 F22 80.1(6) yes . . . F14 Sb2 F15 83.3(16) yes . . . F14 Sb2 F16 97(3) yes . . . F14 Sb2 F17 64.8(13) yes . . . F14 Sb2 F18 84.8(16) yes . . . F14 Sb2 F19 146.5(17) yes . . . F14 Sb2 F20 171(2) yes . . . F14 Sb2 F21 86(2) yes . . . F14 Sb2 F22 67.6(14) yes . . . F15 Sb2 F16 14(2) yes . . . F15 Sb2 F17 90.2(11) yes . . . F15 Sb2 F18 80.7(13) yes . . . F15 Sb2 F19 124.1(12) yes . . . F15 Sb2 F20 88.1(18) yes . . . F15 Sb2 F21 167.7(18) yes . . . F15 Sb2 F22 150.7(9) yes . . . F16 Sb2 F17 96(2) yes . . . F16 Sb2 F18 82(2) yes . . . F16 Sb2 F19 111(2) yes . . . F16 Sb2 F20 74(3) yes . . . F16 Sb2 F21 173.3(18) yes . . . F16 Sb2 F22 165(2) yes . . . F17 Sb2 F18 23.1(15) yes . . . F17 Sb2 F19 93.8(9) yes . . . F17 Sb2 F20 117.2(14) yes . . . F17 Sb2 F21 80.0(15) yes . . . F17 Sb2 F22 80.5(10) yes . . . F18 Sb2 F19 81.9(11) yes . . . F18 Sb2 F20 95.7(17) yes . . . F18 Sb2 F21 92.7(16) yes . . . F18 Sb2 F22 99.0(14) yes . . . F19 Sb2 F20 41.8(19) yes . . . F19 Sb2 F21 64.5(18) yes . . . F19 Sb2 F22 84.4(10) yes . . . F20 Sb2 F21 103(2) yes . . . F20 Sb2 F22 120.9(16) yes . . . F21 Sb2 F22 20.1(15) yes . . . F11 Sb3 F12 11(2) yes . . . F11 Sb3 F13 91.9(12) yes . . . F11 Sb3 F14 108.6(18) yes . . . F11 Sb3 F15 90.8(16) yes . . . F11 Sb3 F16 86(2) yes . . . F11 Sb3 F17 175.2(11) yes . . . F11 Sb3 F18 154(2) yes . . . F11 Sb3 F19 86.7(12) yes . . . F11 Sb3 F20 70.7(17) yes . . . F11 Sb3 F21 91.0(18) yes . . . F11 Sb3 F22 89.1(16) yes . . . F12 Sb3 F13 81.5(16) yes . . . F12 Sb3 F14 98(2) yes . . . F12 Sb3 F15 92(2) yes . . . F12 Sb3 F16 90(2) yes . . . F12 Sb3 F17 172(2) yes . . . F12 Sb3 F18 164(2) yes . . . F12 Sb3 F19 96.9(15) yes . . . F12 Sb3 F20 82(2) yes . . . F12 Sb3 F21 93(2) yes . . . F12 Sb3 F22 86(2) yes . . . F13 Sb3 F14 22.5(17) yes . . . F13 Sb3 F15 76.3(9) yes . . . F13 Sb3 F16 91.0(17) yes . . . F13 Sb3 F17 92.7(8) yes . . . F13 Sb3 F18 108.1(11) yes . . . F13 Sb3 F19 176.3(9) yes . . . F13 Sb3 F20 147.4(15) yes . . . F13 Sb3 F21 117.5(18) yes . . . F13 Sb3 F22 94.2(7) yes . . . F14 Sb3 F15 91.4(19) yes . . . F14 Sb3 F16 107(2) yes . . . F14 Sb3 F17 75.5(15) yes . . . F14 Sb3 F18 95.5(17) yes . . . F14 Sb3 F19 156.1(19) yes . . . F14 Sb3 F20 168(2) yes . . . F14 Sb3 F21 101(3) yes . . . F14 Sb3 F22 79.6(17) yes . . . F15 Sb3 F16 15.3(18) yes . . . F15 Sb3 F17 91.7(11) yes . . . F15 Sb3 F18 78.4(13) yes . . . F15 Sb3 F19 107.1(11) yes . . . F15 Sb3 F20 76.6(15) yes . . . F15 Sb3 F21 166.0(18) yes . . . F15 Sb3 F22 170.5(8) yes . . . F16 Sb3 F17 95.1(17) yes . . . F16 Sb3 F18 77.1(19) yes . . . F16 Sb3 F19 92.2(18) yes . . . F16 Sb3 F20 61(2) yes . . . F16 Sb3 F21 151(2) yes . . . F16 Sb3 F22 173.1(18) yes . . . F17 Sb3 F18 23.7(15) yes . . . F17 Sb3 F19 88.7(8) yes . . . F17 Sb3 F20 105.8(12) yes . . . F17 Sb3 F21 85.7(15) yes . . . F17 Sb3 F22 89.2(10) yes . . . F18 Sb3 F19 74.3(11) yes . . . F18 Sb3 F20 83.6(16) yes . . . F18 Sb3 F21 94.2(15) yes . . . F18 Sb3 F22 105.5(14) yes . . . F19 Sb3 F20 34.7(16) yes . . . F19 Sb3 F21 59.2(19) yes . . . F19 Sb3 F22 82.4(9) yes . . . F20 Sb3 F21 91(2) yes . . . F20 Sb3 F22 112.3(13) yes . . . F21 Sb3 F22 23.4(17) yes . . . Sb1 F3 F4 56.0(13) yes . . . Sb1 F4 F3 97.1(14) yes . . . Sb1 F4 F5 73.4(10) yes . . . F3 F4 F5 152.4(15) yes . . . Sb1 F5 F4 53.0(7) yes . . . Sb1 F5 F6 62.2(11) yes . . . F4 F5 F6 113.3(14) yes . . . Sb1 F6 F5 77.1(12) yes . . . Sb1 F6 F7 63.2(11) yes . . . F5 F6 F7 139.4(18) yes . . . Sb1 F7 F6 67.8(14) yes . . . Sb1 F7 F8 80.7(13) yes . . . F6 F7 F8 148(2) yes . . . Sb1 F8 F7 60.6(12) yes . . . Sb1 F9 F10 98(3) yes . . . Sb1 F10 F9 65(3) yes . . . Sb2 F11 Sb3 11.3(3) yes . . . Sb2 F11 F12 76(7) yes . . . Sb3 F11 F12 65(7) yes . . . Sb2 F12 Sb3 12.1(3) yes . . . Sb2 F12 F11 92(7) yes . . . Sb3 F12 F11 104(7) yes . . . Sb2 F13 Sb3 5.9(3) yes . . . Sb2 F13 F14 79(3) yes . . . Sb3 F13 F14 73(3) yes . . . Sb2 F14 Sb3 2.7(4) yes . . . Sb2 F14 F13 83(3) yes . . . Sb3 F14 F13 84(3) yes . . . Sb2 F15 Sb3 10.8(2) yes . . . Sb2 F15 F16 42(7) yes . . . Sb3 F15 F16 53(7) yes . . . Sb2 F16 Sb3 12.0(6) yes . . . Sb2 F16 F15 124(9) yes . . . Sb3 F16 F15 112(9) yes . . . Sb2 F17 Sb3 11.0(2) yes . . . Sb2 F17 F18 74(3) yes . . . Sb3 F17 F18 84(3) yes . . . Sb2 F18 Sb3 11.5(2) yes . . . Sb2 F18 F17 83(3) yes . . . Sb3 F18 F17 72(2) yes . . . Sb2 F19 Sb3 7.5(3) yes . . . Sb2 F19 F20 63.8(15) yes . . . Sb3 F19 F20 71.3(15) yes . . . Sb2 F20 Sb3 0.8(4) yes . . . Sb2 F20 F19 74(2) yes . . . Sb3 F20 F19 74.0(19) yes . . . Sb2 F21 Sb3 12.7(4) yes . . . Sb2 F21 F22 110(3) yes . . . Sb3 F21 F22 98(3) yes . . . Sb2 F22 Sb3 9.32(17) yes . . . Sb2 F22 F21 50(3) yes . . . Sb3 F22 F21 59(3) yes . . . C10 O1 C49 116.8(7) yes . . . C22 O2 C50 121.7(8) yes . . . C34 O3 C51 118.9(6) yes . . . C46 O4 C52 117.8(10) yes . . . C1 N1 C7 119.7(5) yes . . . C1 N1 C13 119.9(5) yes . . . C7 N1 C13 120.2(4) yes . . . C16 N2 C19 120.3(5) yes . . . C16 N2 C25 119.7(4) yes . . . C19 N2 C25 119.7(4) yes . . . C29 N3 C31 123.0(5) yes . . . C29 N3 C37 119.3(4) yes . . . C31 N3 C37 117.7(5) yes . . . C3 N4 C40 119.9(5) yes . . . C3 N4 C43 120.5(5) yes . . . C40 N4 C43 119.6(5) yes . . . N1 C1 C2 119.4(4) yes . . . N1 C1 C6 120.1(5) yes . . . C2 C1 C6 120.4(5) yes . . . C1 C2 C3 119.7(5) yes . . . N4 C3 C2 117.9(4) yes . . . N4 C3 C4 121.9(5) yes . . . C2 C3 C4 120.2(5) yes . . . C3 C4 C5 119.6(6) yes . . . C4 C5 C6 121.5(5) yes . . . C1 C6 C5 118.5(6) yes . . . N1 C7 C8 119.6(6) yes . . . N1 C7 C12 119.9(7) yes . . . C8 C7 C12 120.5(6) yes . . . C7 C8 C9 118.9(6) yes . . . C8 C9 C10 120.5(8) yes . . . O1 C10 C9 115.1(7) yes . . . O1 C10 C11 124.8(6) yes . . . C9 C10 C11 120.1(7) yes . . . C10 C11 C12 119.5(6) yes . . . C7 C12 C11 120.5(7) yes . . . N1 C13 C14 120.7(6) yes . . . N1 C13 C18 121.0(5) yes . . . C14 C13 C18 118.2(5) yes . . . C13 C14 C15 120.7(6) yes . . . C14 C15 C16 120.0(5) yes . . . N2 C16 C15 120.8(5) yes . . . N2 C16 C17 119.9(6) yes . . . C15 C16 C17 119.3(5) yes . . . C16 C17 C18 119.9(6) yes . . . C13 C18 C17 121.4(5) yes . . . N2 C19 C20 119.1(5) yes . . . N2 C19 C24 121.1(5) yes . . . C20 C19 C24 119.8(5) yes . . . C19 C20 C21 120.0(5) yes . . . C20 C21 C22 120.2(6) yes . . . O2 C22 C21 123.7(7) yes . . . O2 C22 C23 116.8(7) yes . . . C21 C22 C23 119.5(7) yes . . . C22 C23 C24 120.2(7) yes . . . C19 C24 C23 120.3(6) yes . . . N2 C25 C26 120.7(5) yes . . . N2 C25 C30 119.5(6) yes . . . C26 C25 C30 119.8(6) yes . . . C25 C26 C27 119.2(6) yes . . . C26 C27 C28 122.1(8) yes . . . C27 C28 C29 118.2(6) yes . . . N3 C29 C28 120.8(5) yes . . . N3 C29 C30 119.0(6) yes . . . C28 C29 C30 120.2(6) yes . . . C25 C30 C29 120.5(6) yes . . . N3 C31 C32 122.9(6) yes . . . N3 C31 C36 117.5(5) yes . . . C32 C31 C36 119.5(6) yes . . . C31 C32 C33 119.1(6) yes . . . C32 C33 C34 118.2(6) yes . . . O3 C34 C33 122.1(6) yes . . . O3 C34 C35 114.6(6) yes . . . C33 C34 C35 123.2(7) yes . . . C34 C35 C36 118.6(7) yes . . . C31 C36 C35 121.4(6) yes . . . N3 C37 C38 120.0(5) yes . . . N3 C37 C42 120.6(6) yes . . . C38 C37 C42 119.3(5) yes . . . C37 C38 C39 120.0(5) yes . . . C38 C39 C40 120.5(7) yes . . . N4 C40 C39 120.4(6) yes . . . N4 C40 C41 120.1(5) yes . . . C39 C40 C41 119.4(6) yes . . . C40 C41 C42 119.9(5) yes . . . C37 C42 C41 120.7(6) yes . . . N4 C43 C44 119.6(7) yes . . . N4 C43 C48 121.1(6) yes . . . C44 C43 C48 119.3(7) yes . . . C43 C44 C45 120.8(8) yes . . . C44 C45 C46 119.0(7) yes . . . O4 C46 C45 123.1(7) yes . . . O4 C46 C47 116.7(8) yes . . . C45 C46 C47 120.2(8) yes . . . C46 C47 C48 120.6(8) yes . . . C43 C48 C47 120.0(7) yes . . . C54 C53 C58 118.8(11) yes . . . C53 C54 C55 121.2(14) yes . . . C54 C55 C56 121.0(14) yes . . . C55 C56 C57 121.2(13) yes . . . C56 C57 C58 122.0(13) yes . . . C53 C58 C57 115.8(12) yes . . . C53 C58 C59 123.6(12) yes . . . C57 C58 C59 120.6(14) yes . . . Cl1 C60 Cl2 107.6(12) yes . . . Cl5 C61 Cl6 111.0(6) yes . . . Cl3 C62 Cl4 113.0(9) yes . . . C1 C2 H2 120.137 no . . . C3 C2 H2 120.134 no . . . C3 C4 H4 120.224 no . . . C5 C4 H4 120.215 no . . . C4 C5 H5 119.234 no . . . C6 C5 H5 119.223 no . . . C1 C6 H6 120.760 no . . . C5 C6 H6 120.772 no . . . C7 C8 H8 120.530 no . . . C9 C8 H8 120.540 no . . . C8 C9 H9 119.731 no . . . C10 C9 H9 119.735 no . . . C10 C11 H11 120.252 no . . . C12 C11 H11 120.255 no . . . C7 C12 H12 119.772 no . . . C11 C12 H12 119.743 no . . . C13 C14 H14 119.632 no . . . C15 C14 H14 119.641 no . . . C14 C15 H15 119.989 no . . . C16 C15 H15 119.987 no . . . C16 C17 H17 120.028 no . . . C18 C17 H17 120.040 no . . . C13 C18 H18 119.320 no . . . C17 C18 H18 119.306 no . . . C19 C20 H20 119.987 no . . . C21 C20 H20 120.003 no . . . C20 C21 H21 119.901 no . . . C22 C21 H21 119.921 no . . . C22 C23 H23 119.879 no . . . C24 C23 H23 119.897 no . . . C19 C24 H24 119.869 no . . . C23 C24 H24 119.870 no . . . C25 C26 H26 120.395 no . . . C27 C26 H26 120.389 no . . . C26 C27 H27 118.962 no . . . C28 C27 H27 118.972 no . . . C27 C28 H28 120.882 no . . . C29 C28 H28 120.885 no . . . C25 C30 H30 119.765 no . . . C29 C30 H30 119.750 no . . . C31 C32 H32 120.453 no . . . C33 C32 H32 120.470 no . . . C32 C33 H33 120.910 no . . . C34 C33 H33 120.918 no . . . C34 C35 H35 120.717 no . . . C36 C35 H35 120.724 no . . . C31 C36 H36 119.306 no . . . C35 C36 H36 119.313 no . . . C37 C38 H38 119.995 no . . . C39 C38 H38 120.004 no . . . C38 C39 H39 119.765 no . . . C40 C39 H39 119.768 no . . . C40 C41 H41 120.041 no . . . C42 C41 H41 120.028 no . . . C37 C42 H42 119.643 no . . . C41 C42 H42 119.652 no . . . C43 C44 H44 119.601 no . . . C45 C44 H44 119.603 no . . . C44 C45 H45 120.480 no . . . C46 C45 H45 120.479 no . . . C46 C47 H47 119.696 no . . . C48 C47 H47 119.679 no . . . C43 C48 H48 120.001 no . . . C47 C48 H48 120.003 no . . . O1 C49 H49A 109.482 no . . . O1 C49 H49B 109.474 no . . . O1 C49 H49C 109.482 no . . . H49A C49 H49B 109.460 no . . . H49A C49 H49C 109.463 no . . . H49B C49 H49C 109.466 no . . . O2 C50 H50A 109.465 no . . . O2 C50 H50B 109.455 no . . . O2 C50 H50C 109.469 no . . . H50A C50 H50B 109.480 no . . . H50A C50 H50C 109.481 no . . . H50B C50 H50C 109.476 no . . . O3 C51 H51A 109.465 no . . . O3 C51 H51B 109.473 no . . . O3 C51 H51C 109.472 no . . . H51A C51 H51B 109.475 no . . . H51A C51 H51C 109.471 no . . . H51B C51 H51C 109.470 no . . . O4 C52 H52A 109.468 no . . . O4 C52 H52B 109.472 no . . . O4 C52 H52C 109.477 no . . . H52A C52 H52B 109.465 no . . . H52A C52 H52C 109.470 no . . . H52B C52 H52C 109.475 no . . . C54 C53 H53 120.631 no . . . C58 C53 H53 120.617 no . . . C53 C54 H54 119.405 no . . . C55 C54 H54 119.417 no . . . C54 C55 H55 119.500 no . . . C56 C55 H55 119.495 no . . . C55 C56 H56 119.375 no . . . C57 C56 H56 119.388 no . . . C56 C57 H57 118.985 no . . . C58 C57 H57 119.005 no . . . C58 C59 H59A 109.477 no . . . C58 C59 H59B 109.470 no . . . C58 C59 H59C 109.475 no . . . H59A C59 H59B 109.461 no . . . H59A C59 H59C 109.486 no . . . H59B C59 H59C 109.457 no . . . Cl1 C60 H60A 110.190 no . . . Cl1 C60 H60B 110.188 no . . . Cl2 C60 H60A 110.171 no . . . Cl2 C60 H60B 110.179 no . . . H60A C60 H60B 108.480 no . . . Cl5 C61 H61A 109.453 no . . . Cl5 C61 H61B 109.447 no . . . Cl6 C61 H61A 109.438 no . . . Cl6 C61 H61B 109.446 no . . . H61A C61 H61B 108.033 no . . . Cl3 C62 H62A 108.990 no . . . Cl3 C62 H62B 108.985 no . . . Cl4 C62 H62A 108.991 no . . . Cl4 C62 H62B 108.996 no . . . H62A C62 H62B 107.784 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 F1 Sb1 F3 F4 -107.6(7) no . . . . F1 Sb1 F4 F3 73.1(9) no . . . . F1 Sb1 F4 F5 -80.4(4) no . . . . F1 Sb1 F5 F4 100.3(3) no . . . . F1 Sb1 F5 F6 -96.6(4) no . . . . F1 Sb1 F6 F5 82.2(4) no . . . . F1 Sb1 F6 F7 -88.7(3) no . . . . F1 Sb1 F7 F6 91.6(4) no . . . . F1 Sb1 F7 F8 -86.6(5) no . . . . F1 Sb1 F8 F7 92.4(5) no . . . . F1 Sb1 F9 F10 -83(2) no . . . . F1 Sb1 F10 F9 97.1(18) no . . . . F2 Sb1 F3 F4 72.1(7) no . . . . F2 Sb1 F4 F3 -106.7(9) no . . . . F2 Sb1 F4 F5 99.8(4) no . . . . F2 Sb1 F5 F4 -78.7(3) no . . . . F2 Sb1 F5 F6 84.4(5) no . . . . F2 Sb1 F6 F5 -96.8(4) no . . . . F2 Sb1 F6 F7 92.3(3) no . . . . F2 Sb1 F7 F6 -87.9(4) no . . . . F2 Sb1 F7 F8 93.9(5) no . . . . F2 Sb1 F8 F7 -87.8(5) no . . . . F2 Sb1 F9 F10 96(2) no . . . . F2 Sb1 F10 F9 -84.0(18) no . . . . F3 Sb1 F4 F3 -0.0(8) no . . . . F3 Sb1 F4 F5 -153.5(14) no . . . . F4 Sb1 F3 F4 0.0(10) no . . . . F3 Sb1 F5 F4 11.9(4) no . . . . F3 Sb1 F5 F6 175.0(6) no . . . . F5 Sb1 F3 F4 -21.6(7) no . . . . F3 Sb1 F6 F5 -5.6(6) no . . . . F3 Sb1 F6 F7 -176.5(4) no . . . . F6 Sb1 F3 F4 -17.9(10) no . . . . F3 Sb1 F8 F7 172.3(8) no . . . . F8 Sb1 F3 F4 172.5(8) no . . . . F3 Sb1 F9 F10 4(2) no . . . . F9 Sb1 F3 F4 159.8(9) no . . . . F3 Sb1 F10 F9 -176(2) no . . . . F10 Sb1 F3 F4 161.1(10) no . . . . F4 Sb1 F5 F4 -0.0(5) no . . . . F4 Sb1 F5 F6 163.1(8) no . . . . F5 Sb1 F4 F3 153.5(12) no . . . . F5 Sb1 F4 F5 -0.0(4) no . . . . F4 Sb1 F6 F5 -13.5(6) no . . . . F4 Sb1 F6 F7 175.6(5) no . . . . F6 Sb1 F4 F3 164.4(9) no . . . . F6 Sb1 F4 F5 10.9(5) no . . . . F4 Sb1 F7 F6 -7.1(11) no . . . . F4 Sb1 F7 F8 174.6(7) no . . . . F7 Sb1 F4 F3 169.8(8) no . . . . F7 Sb1 F4 F5 16.3(11) no . . . . F4 Sb1 F9 F10 14(2) no . . . . F9 Sb1 F4 F3 -22.2(12) no . . . . F9 Sb1 F4 F5 -175.7(7) no . . . . F4 Sb1 F10 F9 -167.1(18) no . . . . F10 Sb1 F4 F3 -18.1(10) no . . . . F10 Sb1 F4 F5 -171.5(6) no . . . . F5 Sb1 F6 F5 0.0(5) no . . . . F5 Sb1 F6 F7 -170.9(8) no . . . . F6 Sb1 F5 F4 -163.1(8) no . . . . F6 Sb1 F5 F6 0.0(5) no . . . . F5 Sb1 F7 F6 5.9(5) no . . . . F5 Sb1 F7 F8 -172.3(6) no . . . . F7 Sb1 F5 F4 -170.0(5) no . . . . F7 Sb1 F5 F6 -6.9(6) no . . . . F5 Sb1 F8 F7 9.7(8) no . . . . F8 Sb1 F5 F4 -176.1(4) no . . . . F8 Sb1 F5 F6 -12.9(8) no . . . . F5 Sb1 F10 F9 179.1(11) no . . . . F10 Sb1 F5 F4 17.1(14) no . . . . F10 Sb1 F5 F6 -179.8(11) no . . . . F6 Sb1 F7 F6 0.0(4) no . . . . F6 Sb1 F7 F8 -178.2(9) no . . . . F7 Sb1 F6 F5 170.9(8) no . . . . F7 Sb1 F6 F7 -0.0(5) no . . . . F6 Sb1 F8 F7 1.3(5) no . . . . F8 Sb1 F6 F5 169.8(5) no . . . . F8 Sb1 F6 F7 -1.1(4) no . . . . F6 Sb1 F9 F10 179.9(11) no . . . . F9 Sb1 F6 F5 179.3(13) no . . . . F9 Sb1 F6 F7 8.4(16) no . . . . F7 Sb1 F8 F7 -0.0(6) no . . . . F8 Sb1 F7 F6 178.2(10) no . . . . F8 Sb1 F7 F8 -0.0(6) no . . . . F7 Sb1 F9 F10 -173.6(19) no . . . . F9 Sb1 F7 F6 -175.9(7) no . . . . F9 Sb1 F7 F8 5.8(9) no . . . . F7 Sb1 F10 F9 7(2) no . . . . F10 Sb1 F7 F6 -178.1(6) no . . . . F10 Sb1 F7 F8 3.6(10) no . . . . F8 Sb1 F9 F10 -170(2) no . . . . F9 Sb1 F8 F7 -173.7(9) no . . . . F8 Sb1 F10 F9 9.6(17) no . . . . F10 Sb1 F8 F7 -176.8(7) no . . . . F11 Sb2 F13 F14 -133(2) no . . . . F13 Sb2 F11 F12 15(6) no . . . . F11 Sb2 F14 F13 47(4) no . . . . F14 Sb2 F11 F12 1(7) no . . . . F11 Sb2 F15 F16 84(3) no . . . . F15 Sb2 F11 F12 85(7) no . . . . F11 Sb2 F16 F15 -97(6) no . . . . F16 Sb2 F11 F12 99(7) no . . . . F11 Sb2 F19 F20 -67.3(18) no . . . . F19 Sb2 F11 F12 -149(6) no . . . . F11 Sb2 F20 F19 112.6(19) no . . . . F20 Sb2 F11 F12 172(7) no . . . . F11 Sb2 F21 F22 73(4) no . . . . F21 Sb2 F11 F12 -85(7) no . . . . F11 Sb2 F22 F21 -106.6(19) no . . . . F22 Sb2 F11 F12 -66(6) no . . . . F12 Sb2 F13 F14 -130(2) no . . . . F13 Sb2 F12 F11 -165(9) no . . . . F12 Sb2 F14 F13 47(4) no . . . . F14 Sb2 F12 F11 -179(9) no . . . . F12 Sb2 F15 F16 96(4) no . . . . F15 Sb2 F12 F11 -96(9) no . . . . F12 Sb2 F16 F15 -85(7) no . . . . F16 Sb2 F12 F11 -82(9) no . . . . F12 Sb2 F17 F18 164(3) no . . . . F17 Sb2 F12 F11 166(6) no . . . . F12 Sb2 F19 F20 -74(2) no . . . . F19 Sb2 F12 F11 32(9) no . . . . F12 Sb2 F20 F19 114(2) no . . . . F20 Sb2 F12 F11 -8(9) no . . . . F12 Sb2 F21 F22 61(4) no . . . . F21 Sb2 F12 F11 95(9) no . . . . F12 Sb2 F22 F21 -118(2) no . . . . F22 Sb2 F12 F11 113(9) no . . . . F13 Sb2 F15 F16 167(3) no . . . . F15 Sb2 F13 F14 129.2(16) no . . . . F13 Sb2 F16 F15 -13(6) no . . . . F16 Sb2 F13 F14 132(2) no . . . . F13 Sb2 F17 F18 135.8(16) no . . . . F17 Sb2 F13 F14 35.4(14) no . . . . F13 Sb2 F18 F17 -44(2) no . . . . F18 Sb2 F13 F14 51.5(17) no . . . . F13 Sb2 F20 F19 171.5(17) no . . . . F20 Sb2 F13 F14 169(3) no . . . . F13 Sb2 F21 F22 -12(4) no . . . . F21 Sb2 F13 F14 -42.5(17) no . . . . F13 Sb2 F22 F21 168.1(17) no . . . . F22 Sb2 F13 F14 -46.6(13) no . . . . F14 Sb2 F15 F16 -179(3) no . . . . F15 Sb2 F14 F13 -47(3) no . . . . F14 Sb2 F16 F15 1(7) no . . . . F16 Sb2 F14 F13 -48(4) no . . . . F14 Sb2 F17 F18 148(2) no . . . . F17 Sb2 F14 F13 -141(4) no . . . . F14 Sb2 F18 F17 -29(2) no . . . . F18 Sb2 F14 F13 -129(4) no . . . . F14 Sb2 F19 F20 176(2) no . . . . F19 Sb2 F14 F13 165(2) no . . . . F14 Sb2 F21 F22 -24(4) no . . . . F21 Sb2 F14 F13 138(4) no . . . . F14 Sb2 F22 F21 153(2) no . . . . F22 Sb2 F14 F13 129(4) no . . . . F15 Sb2 F17 F18 65.2(16) no . . . . F17 Sb2 F15 F16 -114(3) no . . . . F15 Sb2 F18 F17 -113(2) no . . . . F18 Sb2 F15 F16 -93(3) no . . . . F15 Sb2 F19 F20 35.1(15) no . . . . F19 Sb2 F15 F16 -19(4) no . . . . F15 Sb2 F20 F19 -151.6(16) no . . . . F20 Sb2 F15 F16 3(3) no . . . . F15 Sb2 F22 F21 160.0(18) no . . . . F22 Sb2 F15 F16 175(2) no . . . . F16 Sb2 F17 F18 52(2) no . . . . F17 Sb2 F16 F15 67(6) no . . . . F16 Sb2 F18 F17 -127(3) no . . . . F18 Sb2 F16 F15 85(6) no . . . . F16 Sb2 F19 F20 30(2) no . . . . F19 Sb2 F16 F15 163(6) no . . . . F16 Sb2 F20 F19 -151(2) no . . . . F20 Sb2 F16 F15 -177(7) no . . . . F17 Sb2 F18 F17 0.0(15) no . . . . F18 Sb2 F17 F18 -0(2) no . . . . F17 Sb2 F19 F20 127.9(11) no . . . . F19 Sb2 F17 F18 -59.1(17) no . . . . F17 Sb2 F20 F19 -62(2) no . . . . F20 Sb2 F17 F18 -23(2) no . . . . F17 Sb2 F21 F22 -90(4) no . . . . F21 Sb2 F17 F18 -122(2) no . . . . F17 Sb2 F22 F21 86.9(16) no . . . . F22 Sb2 F17 F18 -142.8(15) no . . . . F18 Sb2 F19 F20 108.0(16) no . . . . F19 Sb2 F18 F17 120(2) no . . . . F18 Sb2 F20 F19 -71.1(17) no . . . . F20 Sb2 F18 F17 160(2) no . . . . F18 Sb2 F21 F22 -109(4) no . . . . F21 Sb2 F18 F17 56(2) no . . . . F18 Sb2 F22 F21 73.0(18) no . . . . F22 Sb2 F18 F17 37(2) no . . . . F19 Sb2 F20 F19 -0.0(10) no . . . . F20 Sb2 F19 F20 0.0(18) no . . . . F19 Sb2 F21 F22 171(4) no . . . . F21 Sb2 F19 F20 -155.0(17) no . . . . F19 Sb2 F22 F21 -7.9(16) no . . . . F22 Sb2 F19 F20 -152.0(10) no . . . . F20 Sb2 F21 F22 155(4) no . . . . F21 Sb2 F20 F19 23.0(19) no . . . . F20 Sb2 F22 F21 -29(2) no . . . . F22 Sb2 F20 F19 33(2) no . . . . F21 Sb2 F22 F21 0(4) no . . . . F22 Sb2 F21 F22 0.0(16) no . . . . F11 Sb3 F13 F14 -138.8(19) no . . . . F13 Sb3 F11 F12 19(7) no . . . . F11 Sb3 F14 F13 44(4) no . . . . F14 Sb3 F11 F12 3(7) no . . . . F11 Sb3 F15 F16 73(3) no . . . . F15 Sb3 F11 F12 95(7) no . . . . F11 Sb3 F16 F15 -107(5) no . . . . F16 Sb3 F11 F12 110(7) no . . . . F11 Sb3 F18 F17 170(3) no . . . . F18 Sb3 F11 F12 160(5) no . . . . F11 Sb3 F19 F20 -60.3(17) no . . . . F19 Sb3 F11 F12 -158(7) no . . . . F11 Sb3 F20 F19 113(2) no . . . . F20 Sb3 F11 F12 171(7) no . . . . F11 Sb3 F21 F22 85(4) no . . . . F21 Sb3 F11 F12 -99(7) no . . . . F11 Sb3 F22 F21 -94.5(18) no . . . . F22 Sb3 F11 F12 -75(7) no . . . . F12 Sb3 F13 F14 -135(2) no . . . . F13 Sb3 F12 F11 -161(10) no . . . . F12 Sb3 F14 F13 45(4) no . . . . F14 Sb3 F12 F11 -177(9) no . . . . F12 Sb3 F15 F16 84(3) no . . . . F15 Sb3 F12 F11 -85(9) no . . . . F12 Sb3 F16 F15 -97(5) no . . . . F16 Sb3 F12 F11 -70(9) no . . . . F12 Sb3 F19 F20 -64(2) no . . . . F19 Sb3 F12 F11 22(9) no . . . . F12 Sb3 F20 F19 115(2) no . . . . F20 Sb3 F12 F11 -9(9) no . . . . F12 Sb3 F21 F22 75(4) no . . . . F21 Sb3 F12 F11 82(9) no . . . . F12 Sb3 F22 F21 -105(2) no . . . . F22 Sb3 F12 F11 104(9) no . . . . F13 Sb3 F14 F13 -0.0(13) no . . . . F14 Sb3 F13 F14 -0(4) no . . . . F13 Sb3 F15 F16 164(3) no . . . . F15 Sb3 F13 F14 130.8(15) no . . . . F13 Sb3 F16 F15 -15(5) no . . . . F16 Sb3 F13 F14 135(2) no . . . . F13 Sb3 F17 F18 131.8(15) no . . . . F17 Sb3 F13 F14 39.7(14) no . . . . F13 Sb3 F18 F17 -52(2) no . . . . F18 Sb3 F13 F14 58.2(19) no . . . . F13 Sb3 F20 F19 174.6(11) no . . . . F20 Sb3 F13 F14 165(2) no . . . . F13 Sb3 F21 F22 -7(4) no . . . . F21 Sb3 F13 F14 -47(2) no . . . . F13 Sb3 F22 F21 173.6(15) no . . . . F22 Sb3 F13 F14 -49.6(14) no . . . . F14 Sb3 F15 F16 -179(3) no . . . . F15 Sb3 F14 F13 -47(3) no . . . . F14 Sb3 F16 F15 1(6) no . . . . F16 Sb3 F14 F13 -48(4) no . . . . F14 Sb3 F17 F18 146(2) no . . . . F17 Sb3 F14 F13 -139(4) no . . . . F14 Sb3 F18 F17 -33(3) no . . . . F18 Sb3 F14 F13 -126(3) no . . . . F14 Sb3 F19 F20 169(3) no . . . . F19 Sb3 F14 F13 171.3(18) no . . . . F14 Sb3 F21 F22 -24(4) no . . . . F21 Sb3 F14 F13 139(3) no . . . . F14 Sb3 F22 F21 156(2) no . . . . F22 Sb3 F14 F13 129(4) no . . . . F15 Sb3 F17 F18 55.4(16) no . . . . F17 Sb3 F15 F16 -103(3) no . . . . F15 Sb3 F18 F17 -123(2) no . . . . F18 Sb3 F15 F16 -84(3) no . . . . F15 Sb3 F19 F20 29.5(13) no . . . . F19 Sb3 F15 F16 -14(3) no . . . . F15 Sb3 F20 F19 -151.1(18) no . . . . F20 Sb3 F15 F16 3(3) no . . . . F16 Sb3 F17 F18 40(2) no . . . . F17 Sb3 F16 F15 78(5) no . . . . F16 Sb3 F18 F17 -138(3) no . . . . F18 Sb3 F16 F15 93(5) no . . . . F16 Sb3 F19 F20 25.8(18) no . . . . F19 Sb3 F16 F15 166(5) no . . . . F16 Sb3 F20 F19 -150(2) no . . . . F20 Sb3 F16 F15 -177(6) no . . . . F16 Sb3 F21 F22 169(3) no . . . . F21 Sb3 F16 F15 168(4) no . . . . F17 Sb3 F18 F17 -0.0(15) no . . . . F18 Sb3 F17 F18 -0(2) no . . . . F17 Sb3 F19 F20 120.9(12) no . . . . F19 Sb3 F17 F18 -51.6(16) no . . . . F17 Sb3 F20 F19 -63.1(18) no . . . . F20 Sb3 F17 F18 -21(2) no . . . . F17 Sb3 F21 F22 -98(3) no . . . . F21 Sb3 F17 F18 -111(2) no . . . . F17 Sb3 F22 F21 81.0(15) no . . . . F22 Sb3 F17 F18 -134.1(15) no . . . . F18 Sb3 F19 F20 101.7(16) no . . . . F19 Sb3 F18 F17 125(2) no . . . . F18 Sb3 F20 F19 -71.5(17) no . . . . F20 Sb3 F18 F17 160(2) no . . . . F18 Sb3 F21 F22 -120(3) no . . . . F21 Sb3 F18 F17 69(3) no . . . . F18 Sb3 F22 F21 63.5(18) no . . . . F22 Sb3 F18 F17 48(2) no . . . . F19 Sb3 F20 F19 -0.0(10) no . . . . F20 Sb3 F19 F20 0.0(17) no . . . . F19 Sb3 F21 F22 171(4) no . . . . F21 Sb3 F19 F20 -153.4(19) no . . . . F19 Sb3 F22 F21 -7.8(15) no . . . . F22 Sb3 F19 F20 -149.8(11) no . . . . F20 Sb3 F21 F22 156(3) no . . . . F21 Sb3 F20 F19 22.6(18) no . . . . F20 Sb3 F22 F21 -26(2) no . . . . F22 Sb3 F20 F19 32.6(19) no . . . . F21 Sb3 F22 F21 0(4) no . . . . F22 Sb3 F21 F22 0.0(15) no . . . . Sb1 F3 F4 Sb1 0.000(16) no . . . . Sb1 F3 F4 F5 68(3) no . . . . Sb1 F4 F5 Sb1 -0.000(15) no . . . . Sb1 F4 F5 F6 -16.2(8) no . . . . F3 F4 F5 Sb1 -73(4) no . . . . F3 F4 F5 F6 -89(4) no . . . . Sb1 F5 F6 Sb1 0.000(14) no . . . . Sb1 F5 F6 F7 12.5(12) no . . . . F4 F5 F6 Sb1 14.6(8) no . . . . F4 F5 F6 F7 27.2(18) no . . . . Sb1 F6 F7 Sb1 0.000(15) no . . . . Sb1 F6 F7 F8 3.3(18) no . . . . F5 F6 F7 Sb1 -13.7(15) no . . . . F5 F6 F7 F8 -10(3) no . . . . Sb1 F7 F8 Sb1 0.000(14) no . . . . F6 F7 F8 Sb1 -3(2) no . . . . Sb1 F9 F10 Sb1 0.000(15) no . . . . Sb2 F11 F12 Sb2 0.0(2) no . . . . Sb2 F11 F12 Sb3 2(2) no . . . . Sb3 F11 F12 Sb2 -2(2) no . . . . Sb3 F11 F12 Sb3 0.00(19) no . . . . Sb2 F13 F14 Sb2 -0.00(17) no . . . . Sb2 F13 F14 Sb3 2.1(4) no . . . . Sb3 F13 F14 Sb2 -2.1(4) no . . . . Sb3 F13 F14 Sb3 0.00(19) no . . . . Sb2 F15 F16 Sb2 0.0(3) no . . . . Sb2 F15 F16 Sb3 0.2(17) no . . . . Sb3 F15 F16 Sb2 -0.2(17) no . . . . Sb3 F15 F16 Sb3 0.0(2) no . . . . Sb2 F17 F18 Sb2 -0.00(17) no . . . . Sb2 F17 F18 Sb3 -3.5(5) no . . . . Sb3 F17 F18 Sb2 3.5(5) no . . . . Sb3 F17 F18 Sb3 0.00(15) no . . . . Sb2 F19 F20 Sb2 -0.0(2) no . . . . Sb2 F19 F20 Sb3 0.7(3) no . . . . Sb3 F19 F20 Sb2 -0.7(3) no . . . . Sb3 F19 F20 Sb3 -0.00(16) no . . . . Sb2 F21 F22 Sb2 -0.00(19) no . . . . Sb2 F21 F22 Sb3 4.9(7) no . . . . Sb3 F21 F22 Sb2 -4.9(7) no . . . . Sb3 F21 F22 Sb3 -0.00(18) no . . . . C49 O1 C10 C9 -175.5(5) no . . . . C49 O1 C10 C11 3.5(8) no . . . . C50 O2 C22 C21 -0.2(18) no . . . . C50 O2 C22 C23 -179.7(12) no . . . . C51 O3 C34 C33 -6.2(15) no . . . . C51 O3 C34 C35 173.2(9) no . . . . C52 O4 C46 C45 -2.0(9) no . . . . C52 O4 C46 C47 177.4(6) no . . . . C1 N1 C7 C8 42.6(7) no . . . . C1 N1 C7 C12 -139.3(5) no . . . . C7 N1 C1 C2 -139.3(6) no . . . . C7 N1 C1 C6 37.7(9) no . . . . C1 N1 C13 C14 -146.1(5) no . . . . C1 N1 C13 C18 34.6(8) no . . . . C13 N1 C1 C2 35.8(9) no . . . . C13 N1 C1 C6 -147.2(6) no . . . . C7 N1 C13 C14 29.0(8) no . . . . C7 N1 C13 C18 -150.2(5) no . . . . C13 N1 C7 C8 -132.5(5) no . . . . C13 N1 C7 C12 45.6(7) no . . . . C16 N2 C19 C20 -43.7(9) no . . . . C16 N2 C19 C24 135.9(6) no . . . . C19 N2 C16 C15 -26.0(9) no . . . . C19 N2 C16 C17 153.4(5) no . . . . C16 N2 C25 C26 144.7(5) no . . . . C16 N2 C25 C30 -35.7(8) no . . . . C25 N2 C16 C15 148.3(5) no . . . . C25 N2 C16 C17 -32.3(8) no . . . . C19 N2 C25 C26 -41.0(8) no . . . . C19 N2 C25 C30 138.6(5) no . . . . C25 N2 C19 C20 142.0(6) no . . . . C25 N2 C19 C24 -38.4(10) no . . . . C29 N3 C31 C32 39.4(11) no . . . . C29 N3 C31 C36 -141.8(6) no . . . . C31 N3 C29 C28 33.0(9) no . . . . C31 N3 C29 C30 -146.5(6) no . . . . C29 N3 C37 C38 -141.4(5) no . . . . C29 N3 C37 C42 39.6(8) no . . . . C37 N3 C29 C28 -148.8(5) no . . . . C37 N3 C29 C30 31.7(8) no . . . . C31 N3 C37 C38 36.8(8) no . . . . C31 N3 C37 C42 -142.2(6) no . . . . C37 N3 C31 C32 -138.8(7) no . . . . C37 N3 C31 C36 40.0(10) no . . . . C3 N4 C40 C39 144.1(5) no . . . . C3 N4 C40 C41 -34.0(8) no . . . . C40 N4 C3 C2 -36.6(9) no . . . . C40 N4 C3 C4 144.8(6) no . . . . C3 N4 C43 C44 138.9(5) no . . . . C3 N4 C43 C48 -41.9(7) no . . . . C43 N4 C3 C2 142.6(6) no . . . . C43 N4 C3 C4 -35.9(9) no . . . . C40 N4 C43 C44 -41.8(7) no . . . . C40 N4 C43 C48 137.3(5) no . . . . C43 N4 C40 C39 -35.2(8) no . . . . C43 N4 C40 C41 146.8(5) no . . . . N1 C1 C2 C3 -178.1(6) no . . . . N1 C1 C6 C5 -179.4(6) no . . . . C2 C1 C6 C5 -2.4(11) no . . . . C6 C1 C2 C3 4.9(11) no . . . . C1 C2 C3 N4 176.9(6) no . . . . C1 C2 C3 C4 -4.5(11) no . . . . N4 C3 C4 C5 -179.8(6) no . . . . C2 C3 C4 C5 1.7(11) no . . . . C3 C4 C5 C6 0.8(12) no . . . . C4 C5 C6 C1 -0.5(12) no . . . . N1 C7 C8 C9 178.3(4) no . . . . N1 C7 C12 C11 -178.6(4) no . . . . C8 C7 C12 C11 -0.5(8) no . . . . C12 C7 C8 C9 0.2(7) no . . . . C7 C8 C9 C10 -0.4(8) no . . . . C8 C9 C10 O1 180.0(5) no . . . . C8 C9 C10 C11 1.0(8) no . . . . O1 C10 C11 C12 179.8(4) no . . . . C9 C10 C11 C12 -1.3(7) no . . . . C10 C11 C12 C7 1.0(8) no . . . . N1 C13 C14 C15 175.3(5) no . . . . N1 C13 C18 C17 -176.0(5) no . . . . C14 C13 C18 C17 4.8(8) no . . . . C18 C13 C14 C15 -5.4(9) no . . . . C13 C14 C15 C16 0.5(9) no . . . . C14 C15 C16 N2 -175.2(5) no . . . . C14 C15 C16 C17 5.3(9) no . . . . N2 C16 C17 C18 174.5(5) no . . . . C15 C16 C17 C18 -6.0(9) no . . . . C16 C17 C18 C13 1.0(9) no . . . . N2 C19 C20 C21 179.0(6) no . . . . N2 C19 C24 C23 -179.5(7) no . . . . C20 C19 C24 C23 -0.0(13) no . . . . C24 C19 C20 C21 -0.6(12) no . . . . C19 C20 C21 C22 1.0(13) no . . . . C20 C21 C22 O2 179.6(8) no . . . . C20 C21 C22 C23 -0.9(14) no . . . . O2 C22 C23 C24 179.8(9) no . . . . C21 C22 C23 C24 0.3(15) no . . . . C22 C23 C24 C19 0.1(15) no . . . . N2 C25 C26 C27 180.0(5) no . . . . N2 C25 C30 C29 178.7(4) no . . . . C26 C25 C30 C29 -1.8(8) no . . . . C30 C25 C26 C27 0.4(9) no . . . . C25 C26 C27 C28 0.6(11) no . . . . C26 C27 C28 C29 -0.2(11) no . . . . C27 C28 C29 N3 179.3(6) no . . . . C27 C28 C29 C30 -1.2(9) no . . . . N3 C29 C30 C25 -178.3(4) no . . . . C28 C29 C30 C25 2.1(8) no . . . . N3 C31 C32 C33 176.7(7) no . . . . N3 C31 C36 C35 -176.8(7) no . . . . C32 C31 C36 C35 2.0(14) no . . . . C36 C31 C32 C33 -2.0(13) no . . . . C31 C32 C33 C34 1.0(13) no . . . . C32 C33 C34 O3 179.2(8) no . . . . C32 C33 C34 C35 -0.1(15) no . . . . O3 C34 C35 C36 -179.3(8) no . . . . C33 C34 C35 C36 0.0(16) no . . . . C34 C35 C36 C31 -1.0(16) no . . . . N3 C37 C38 C39 177.7(5) no . . . . N3 C37 C42 C41 -178.3(5) no . . . . C38 C37 C42 C41 2.7(8) no . . . . C42 C37 C38 C39 -3.3(8) no . . . . C37 C38 C39 C40 0.6(9) no . . . . C38 C39 C40 N4 -175.5(5) no . . . . C38 C39 C40 C41 2.5(8) no . . . . N4 C40 C41 C42 175.0(5) no . . . . C39 C40 C41 C42 -3.0(8) no . . . . C40 C41 C42 C37 0.4(9) no . . . . N4 C43 C44 C45 176.5(4) no . . . . N4 C43 C48 C47 -177.7(4) no . . . . C44 C43 C48 C47 1.4(8) no . . . . C48 C43 C44 C45 -2.6(7) no . . . . C43 C44 C45 C46 2.6(8) no . . . . C44 C45 C46 O4 178.0(5) no . . . . C44 C45 C46 C47 -1.4(9) no . . . . O4 C46 C47 C48 -179.2(5) no . . . . C45 C46 C47 C48 0.3(9) no . . . . C46 C47 C48 C43 -0.3(9) no . . . . C54 C53 C58 C57 0.1(13) no . . . . C54 C53 C58 C59 175.9(8) no . . . . C58 C53 C54 C55 -1.9(15) no . . . . C53 C54 C55 C56 3.0(17) no . . . . C54 C55 C56 C57 -2.2(17) no . . . . C55 C56 C57 C58 0.3(17) no . . . . C56 C57 C58 C53 0.7(14) no . . . . C56 C57 C58 C59 -175.3(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O3 C36 3.568(9) no . . O4 C48 3.597(10) no . . C1 C4 2.776(9) no . . C1 C8 2.971(10) no . . C1 C18 2.920(9) no . . C2 C5 2.765(7) no . . C2 C13 2.897(8) no . . C2 C18 3.010(9) no . . C2 C40 2.877(8) no . . C2 C41 2.975(9) no . . C3 C6 2.782(9) no . . C3 C41 2.901(9) no . . C3 C48 3.007(10) no . . C4 C43 2.981(9) no . . C4 C48 3.200(10) no . . C6 C7 2.954(8) no . . C6 C8 3.166(10) no . . C7 C10 2.775(10) no . . C7 C14 2.889(8) no . . C8 C11 2.796(10) no . . C8 C13 3.586(10) no . . C9 C12 2.775(12) no . . C11 C49 2.788(12) no . . C12 C13 2.959(8) no . . C12 C14 3.077(8) no . . C13 C16 2.796(8) no . . C14 C17 2.790(10) no . . C15 C18 2.779(7) no . . C15 C19 2.891(8) no . . C15 C20 3.019(9) no . . C16 C20 2.952(8) no . . C16 C30 2.891(8) no . . C17 C25 2.878(7) no . . C17 C30 2.949(7) no . . C17 C42 3.539(8) no . . C18 C41 3.542(8) no . . C19 C22 2.765(9) no . . C19 C26 2.975(10) no . . C20 C23 2.762(9) no . . C21 C24 2.760(10) no . . C21 C50 2.851(14) no . . C23 C50 3.597(15) no . . C24 C25 2.965(9) no . . C24 C26 3.174(11) no . . C25 C28 2.797(9) no . . C26 C29 2.780(9) no . . C27 C30 2.755(11) no . . C28 C31 2.987(10) no . . C28 C32 3.185(11) no . . C29 C32 3.030(9) no . . C29 C42 2.927(7) no . . C30 C37 2.859(7) no . . C30 C42 2.992(7) no . . C31 C34 2.745(10) no . . C31 C38 2.870(10) no . . C32 C35 2.795(10) no . . C32 C37 3.579(8) no . . C33 C36 2.750(9) no . . C33 C51 2.810(12) no . . C35 C51 3.583(11) no . . C36 C37 2.847(9) no . . C36 C38 2.992(11) no . . C37 C40 2.792(8) no . . C38 C41 2.793(8) no . . C39 C42 2.787(10) no . . C39 C43 2.895(8) no . . C39 C44 3.072(8) no . . C40 C44 2.916(9) no . . C43 C46 2.766(11) no . . C44 C47 2.756(13) no . . C45 C48 2.768(10) no . . C45 C52 2.790(17) no . . C53 C56 2.750(17) no . . C54 C57 2.73(2) no . . C55 C58 2.79(2) no . . Cl1 F3 3.328(12) no . 1_554 Cl1 F10 3.243(17) no . 1_554 Cl2 C59 3.431(18) no . 4_555 Cl2 C61 3.448(13) no . 3_666 Cl3 F15 3.55(3) no . 2_556 Cl3 F16 3.60(5) no . 2_556 Cl4 F6 3.346(16) no . . Cl4 F7 3.599(19) no . . Cl4 C49 3.391(9) no . 2_556 Cl4 C52 3.487(13) no . 2_546 Cl5 F8 3.511(14) no . . Cl5 F13 3.592(18) no . 4_555 Cl5 O1 3.532(5) no . 2_556 Cl5 C17 3.509(7) no . 4_555 Cl5 C18 3.489(7) no . 4_555 F1 C17 3.298(9) no . 4_555 F1 C25 3.478(7) no . 4_555 F1 C29 3.521(7) no . 4_555 F1 C30 3.447(7) no . 4_555 F1 C42 3.433(9) no . 4_555 F2 C2 3.421(6) no . . F2 C37 3.523(9) no . . F2 C38 3.430(8) no . . F2 C39 3.377(8) no . . F2 C40 3.430(7) no . . F2 C41 3.584(8) no . . F3 Cl1 3.328(12) no . 1_556 F3 N2 3.030(16) no . . F3 C15 3.274(14) no . . F3 C16 3.199(15) no . . F3 C19 3.443(17) no . . F3 C24 3.399(16) no . . F3 C25 3.280(17) no . . F3 C30 3.052(17) no . . F3 C50 3.32(2) no . 3_657 F4 N2 3.42(2) no . . F4 C14 3.580(14) no . . F4 C15 2.971(15) no . . F4 C16 3.228(17) no . . F4 C50 3.245(18) no . 3_657 F5 C42 3.322(17) no . 4_555 F5 C50 3.34(2) no . 3_657 F5 C52 2.90(2) no . 2_546 F6 Cl4 3.346(16) no . . F6 C41 3.207(17) no . 4_555 F6 C42 3.215(14) no . 4_555 F6 C52 3.17(2) no . 2_546 F7 Cl4 3.599(19) no . . F7 C17 3.314(18) no . 4_555 F7 C18 3.23(2) no . 4_555 F7 C49 3.20(3) no . 2_556 F8 Cl5 3.511(14) no . . F8 O1 3.586(13) no . 2_556 F8 C17 3.329(16) no . 4_555 F8 C18 3.455(18) no . 4_555 F8 C49 3.179(17) no . 2_556 F8 C51 3.594(16) no . 3_667 F9 N3 3.39(3) no . . F9 C30 3.48(3) no . . F9 C37 3.30(2) no . . F9 C38 3.030(19) no . . F9 C51 3.132(19) no . 3_667 F10 Cl1 3.243(17) no . 1_556 F10 N3 3.18(2) no . . F10 C29 3.36(3) no . . F10 C30 3.06(2) no . . F10 C37 3.28(2) no . . F10 C38 3.238(19) no . . F10 C51 3.25(2) no . 3_667 F11 C14 3.37(3) no . . F11 C15 3.30(3) no . . F12 C14 3.29(3) no . . F12 C15 3.29(3) no . . F13 Cl5 3.592(18) no . 4_455 F13 C5 3.592(16) no . 3_556 F13 C6 3.270(14) no . 3_556 F13 C11 3.539(16) no . . F13 C61 3.30(2) no . 4_455 F14 C5 3.48(4) no . 3_556 F14 C6 3.34(4) no . 3_556 F14 C61 3.04(4) no . 4_455 F15 Cl3 3.55(3) no . 2_546 F15 C47 3.24(3) no . 2_546 F15 C48 3.55(3) no . 2_546 F15 C62 3.04(3) no . 2_546 F16 Cl3 3.60(5) no . 2_546 F16 C47 3.27(6) no . 2_546 F16 C62 3.32(4) no . 2_546 F17 C5 3.507(18) no . 3_556 F17 C27 3.48(2) no . 2_547 F17 C53 3.46(3) no . 3_556 F18 C27 3.59(3) no . 2_547 F18 C53 3.28(3) no . 3_556 F20 C23 3.59(3) no . 3_657 F21 C21 3.26(3) no . . F21 C27 3.56(3) no . 2_547 F21 C28 3.27(4) no . 2_547 F22 C20 3.42(2) no . . F22 C21 3.292(18) no . . F22 C28 3.49(2) no . 2_547 F22 C61 3.347(18) no . 4_455 O1 Cl5 3.532(5) no . 2_546 O1 F8 3.586(13) no . 2_546 O1 C39 3.350(10) no . 2_546 O1 C43 3.533(8) no . 2_546 O1 C47 3.577(7) no . 2_546 O1 C48 3.418(7) no . 2_546 O3 C26 3.363(10) no . 2_557 O4 C14 3.450(11) no . 2_556 N2 F3 3.030(16) no . . N2 F4 3.42(2) no . . N3 F9 3.39(3) no . . N3 F10 3.18(2) no . . C2 F2 3.421(6) no . . C5 F13 3.592(16) no . 3_556 C5 F14 3.48(4) no . 3_556 C5 F17 3.507(18) no . 3_556 C5 C62 3.433(16) no . 4_455 C6 F13 3.270(14) no . 3_556 C6 F14 3.34(4) no . 3_556 C9 C46 3.564(8) no . 2_546 C9 C61 3.543(10) no . 2_546 C10 C46 3.520(8) no . 2_546 C10 C47 3.500(8) no . 2_546 C11 F13 3.539(16) no . . C12 C12 3.590(8) no . 3_556 C14 F4 3.580(14) no . . C14 F11 3.37(3) no . . C14 F12 3.29(3) no . . C14 O4 3.450(11) no . 2_546 C15 F3 3.274(14) no . . C15 F4 2.971(15) no . . C15 F11 3.30(3) no . . C15 F12 3.29(3) no . . C16 F3 3.199(15) no . . C16 F4 3.228(17) no . . C17 Cl5 3.509(7) no . 4_455 C17 F1 3.298(9) no . 4_455 C17 F7 3.314(18) no . 4_455 C17 F8 3.329(16) no . 4_455 C18 Cl5 3.489(7) no . 4_455 C18 F7 3.23(2) no . 4_455 C18 F8 3.455(18) no . 4_455 C19 F3 3.443(17) no . . C20 F22 3.42(2) no . . C20 C34 3.461(14) no . 2_547 C20 C35 3.554(13) no . 2_547 C21 F21 3.26(3) no . . C21 F22 3.292(18) no . . C21 C35 3.443(15) no . 2_547 C21 C36 3.507(14) no . 2_547 C23 F20 3.59(3) no . 3_657 C24 F3 3.399(16) no . . C25 F1 3.478(7) no . 4_455 C25 F3 3.280(17) no . . C26 O3 3.363(10) no . 2_547 C27 F17 3.48(2) no . 2_557 C27 F18 3.59(3) no . 2_557 C27 F21 3.56(3) no . 2_557 C28 F21 3.27(4) no . 2_557 C28 F22 3.49(2) no . 2_557 C29 F1 3.521(7) no . 4_455 C29 F10 3.36(3) no . . C30 F1 3.447(7) no . 4_455 C30 F3 3.052(17) no . . C30 F9 3.48(3) no . . C30 F10 3.06(2) no . . C34 C20 3.461(14) no . 2_557 C35 C20 3.554(13) no . 2_557 C35 C21 3.443(15) no . 2_557 C36 C21 3.507(14) no . 2_557 C36 C56 3.512(13) no . 3_566 C37 F2 3.523(9) no . . C37 F9 3.30(2) no . . C37 F10 3.28(2) no . . C38 F2 3.430(8) no . . C38 F9 3.030(19) no . . C38 F10 3.238(19) no . . C39 F2 3.377(8) no . . C39 O1 3.350(10) no . 2_556 C40 F2 3.430(7) no . . C41 F2 3.584(8) no . . C41 F6 3.207(17) no . 4_455 C42 F1 3.433(9) no . 4_455 C42 F5 3.322(17) no . 4_455 C42 F6 3.215(14) no . 4_455 C43 O1 3.533(8) no . 2_556 C46 C9 3.564(8) no . 2_556 C46 C10 3.520(8) no . 2_556 C47 F15 3.24(3) no . 2_556 C47 F16 3.27(6) no . 2_556 C47 O1 3.577(7) no . 2_556 C47 C10 3.500(8) no . 2_556 C47 C57 3.434(11) no . . C48 F15 3.55(3) no . 2_556 C48 O1 3.418(7) no . 2_556 C48 C49 3.466(10) no . 2_556 C49 Cl4 3.391(9) no . 2_546 C49 F7 3.20(3) no . 2_546 C49 F8 3.179(17) no . 2_546 C49 C48 3.466(10) no . 2_546 C50 F3 3.32(2) no . 3_657 C50 F4 3.245(18) no . 3_657 C50 F5 3.34(2) no . 3_657 C51 F8 3.594(16) no . 3_667 C51 F9 3.132(19) no . 3_667 C51 F10 3.25(2) no . 3_667 C52 Cl4 3.487(13) no . 2_556 C52 F5 2.90(2) no . 2_556 C52 F6 3.17(2) no . 2_556 C53 F17 3.46(3) no . 3_556 C53 F18 3.28(3) no . 3_556 C56 C36 3.512(13) no . 3_566 C57 C47 3.434(11) no . . C59 Cl2 3.431(18) no . 4_455 C61 Cl2 3.448(13) no . 3_666 C61 F13 3.30(2) no . 4_555 C61 F14 3.04(4) no . 4_555 C61 F22 3.347(18) no . 4_555 C61 C9 3.543(10) no . 2_556 C62 F15 3.04(3) no . 2_556 C62 F16 3.32(4) no . 2_556 C62 C5 3.433(16) no . 4_555 O1 H9 2.4756 no . . O1 H11 2.6570 no . . O2 H21 2.6470 no . . O2 H23 2.5043 no . . O3 H33 2.6389 no . . O3 H35 2.4456 no . . O4 H45 2.6406 no . . O4 H47 2.4906 no . . N1 H2 2.5957 no . . N1 H6 2.6439 no . . N1 H8 2.6289 no . . N1 H12 2.5923 no . . N1 H14 2.6129 no . . N1 H18 2.6176 no . . N2 H15 2.6288 no . . N2 H17 2.6021 no . . N2 H20 2.5984 no . . N2 H24 2.6244 no . . N2 H26 2.6324 no . . N2 H30 2.5902 no . . N3 H28 2.6493 no . . N3 H30 2.5855 no . . N3 H32 2.6350 no . . N3 H36 2.5671 no . . N3 H38 2.6152 no . . N3 H42 2.6101 no . . N4 H2 2.5775 no . . N4 H4 2.6510 no . . N4 H39 2.5996 no . . N4 H41 2.6172 no . . N4 H44 2.5769 no . . N4 H48 2.6473 no . . C1 H5 3.2598 no . . C1 H8 2.7408 no . . C1 H18 2.6790 no . . C2 H4 3.2696 no . . C2 H6 3.2743 no . . C2 H8 3.5381 no . . C2 H18 2.7429 no . . C2 H41 2.7270 no . . C3 H5 3.2394 no . . C3 H41 2.6652 no . . C3 H48 2.7806 no . . C4 H2 3.2681 no . . C4 H6 3.2636 no . . C4 H41 3.5911 no . . C4 H48 2.9411 no . . C6 H2 3.2734 no . . C6 H4 3.2629 no . . C6 H8 2.9349 no . . C7 H6 2.7197 no . . C7 H9 3.2651 no . . C7 H11 3.2596 no . . C7 H14 2.5977 no . . C8 H6 2.9303 no . . C8 H12 3.2719 no . . C8 H14 3.4433 no . . C9 H11 3.2724 no . . C10 H8 3.2749 no . . C10 H12 3.2605 no . . C10 H49A 2.5931 no . . C10 H49B 2.5940 no . . C10 H49C 3.1747 no . . C11 H9 3.2683 no . . C11 H14 3.5919 no . . C11 H49A 2.7358 no . . C11 H49B 2.6967 no . . C12 H6 3.5474 no . . C12 H8 3.2722 no . . C12 H14 2.6972 no . . C13 H2 2.6477 no . . C13 H12 2.7534 no . . C13 H15 3.2716 no . . C13 H17 3.2750 no . . C14 H12 2.8702 no . . C14 H18 3.2784 no . . C15 H17 3.2923 no . . C15 H20 2.7700 no . . C16 H14 3.2702 no . . C16 H18 3.2500 no . . C16 H20 2.7313 no . . C16 H30 2.6344 no . . C17 H15 3.2908 no . . C17 H30 2.6448 no . . C17 H42 3.1618 no . . C18 H2 2.7181 no . . C18 H14 3.2806 no . . C18 H30 3.5153 no . . C18 H41 3.1915 no . . C18 H42 3.5929 no . . C19 H15 2.5955 no . . C19 H21 3.2474 no . . C19 H23 3.2442 no . . C19 H26 2.7501 no . . C20 H15 2.6067 no . . C20 H24 3.2522 no . . C21 H15 3.4978 no . . C21 H23 3.2563 no . . C21 H50A 2.8023 no . . C21 H50B 2.7867 no . . C22 H20 3.2545 no . . C22 H24 3.2466 no . . C22 H50A 2.6227 no . . C22 H50B 2.6136 no . . C22 H50C 3.1756 no . . C23 H21 3.2548 no . . C24 H15 3.4949 no . . C24 H20 3.2515 no . . C24 H26 2.9409 no . . C25 H17 2.6316 no . . C25 H24 2.7194 no . . C25 H27 3.2492 no . . C26 H17 3.5679 no . . C26 H24 2.9137 no . . C26 H28 3.2755 no . . C26 H30 3.2581 no . . C28 H26 3.2720 no . . C28 H30 3.2773 no . . C28 H32 2.8873 no . . C29 H27 3.2479 no . . C29 H32 2.8110 no . . C29 H42 2.6978 no . . C30 H17 2.6706 no . . C30 H24 3.5495 no . . C30 H26 3.2606 no . . C30 H28 3.2823 no . . C30 H42 2.7461 no . . C31 H28 2.7466 no . . C31 H33 3.2652 no . . C31 H35 3.2867 no . . C31 H38 2.6145 no . . C32 H28 2.8578 no . . C32 H36 3.2440 no . . C32 H38 3.4227 no . . C33 H35 3.2484 no . . C33 H51A 2.7128 no . . C33 H51B 2.7750 no . . C34 H32 3.2772 no . . C34 H36 3.1829 no . . C34 H51A 2.6436 no . . C34 H51B 2.6377 no . . C34 H51C 3.2186 no . . C35 H33 3.2430 no . . C35 H38 3.5740 no . . C36 H32 3.2590 no . . C36 H38 2.7263 no . . C37 H30 2.5812 no . . C37 H36 2.5971 no . . C37 H39 3.2738 no . . C37 H41 3.2662 no . . C38 H30 3.5000 no . . C38 H36 2.7752 no . . C38 H42 3.2843 no . . C39 H2 3.5231 no . . C39 H41 3.2869 no . . C39 H44 2.8679 no . . C40 H2 2.6242 no . . C40 H38 3.2666 no . . C40 H42 3.2709 no . . C40 H44 2.6934 no . . C41 H2 2.7027 no . . C41 H18 3.1231 no . . C41 H30 3.5616 no . . C41 H39 3.2878 no . . C42 H2 3.5775 no . . C42 H17 3.1560 no . . C42 H18 3.5565 no . . C42 H30 2.6682 no . . C42 H36 3.4289 no . . C42 H38 3.2847 no . . C43 H4 2.7437 no . . C43 H39 2.6221 no . . C43 H45 3.2546 no . . C43 H47 3.2566 no . . C44 H4 3.5918 no . . C44 H39 2.7488 no . . C44 H48 3.2508 no . . C45 H47 3.2526 no . . C45 H52A 2.7157 no . . C45 H52B 2.7269 no . . C46 H44 3.2534 no . . C46 H48 3.2339 no . . C46 H52A 2.6258 no . . C46 H52B 2.6192 no . . C46 H52C 3.1991 no . . C47 H45 3.2547 no . . C48 H4 2.9253 no . . C48 H39 3.4785 no . . C48 H44 3.2534 no . . C49 H11 2.4972 no . . C50 H21 2.5789 no . . C51 H33 2.5109 no . . C52 H45 2.4867 no . . C53 H55 3.2399 no . . C53 H57 3.2760 no . . C53 H59A 3.1581 no . . C53 H59B 3.2100 no . . C53 H59C 2.6106 no . . C54 H56 3.1753 no . . C55 H53 3.2373 no . . C55 H57 3.1925 no . . C56 H54 3.1756 no . . C57 H53 3.2787 no . . C57 H55 3.1983 no . . C57 H59A 2.7380 no . . C57 H59B 2.7312 no . . C57 H59C 3.2891 no . . C58 H54 3.3096 no . . C58 H56 3.2606 no . . C59 H53 2.7709 no . . C59 H57 2.6441 no . . H2 H18 2.6904 no . . H2 H41 2.7068 no . . H4 H5 2.3110 no . . H4 H48 2.8771 no . . H5 H6 2.3396 no . . H6 H8 2.9295 no . . H8 H9 2.3389 no . . H11 H12 2.3428 no . . H11 H49A 2.3200 no . . H11 H49B 2.2382 no . . H11 H49C 3.4660 no . . H12 H14 2.7072 no . . H14 H15 2.3127 no . . H15 H20 2.5663 no . . H17 H18 2.3007 no . . H17 H30 2.6107 no . . H17 H41 3.5194 no . . H17 H42 2.5647 no . . H18 H41 2.5603 no . . H18 H42 3.3770 no . . H20 H21 2.3188 no . . H21 H50A 2.3802 no . . H21 H50B 2.3667 no . . H21 H50C 3.5529 no . . H23 H24 2.3218 no . . H24 H26 2.9064 no . . H26 H27 2.3246 no . . H27 H28 2.3285 no . . H28 H32 2.7406 no . . H30 H42 2.6642 no . . H32 H33 2.4014 no . . H33 H51A 2.2277 no . . H33 H51B 2.3727 no . . H33 H51C 3.4802 no . . H35 H36 2.3208 no . . H36 H38 2.7684 no . . H38 H39 2.3245 no . . H39 H44 2.7799 no . . H41 H42 2.3161 no . . H44 H45 2.3401 no . . H45 H52A 2.2448 no . . H45 H52B 2.2995 no . . H45 H52C 3.4566 no . . H47 H48 2.3094 no . . H53 H54 2.3532 no . . H53 H59A 3.3999 no . . H53 H59B 3.4553 no . . H53 H59C 2.4604 no . . H54 H55 2.2691 no . . H55 H56 2.2700 no . . H56 H57 2.2826 no . . H57 H59A 2.7085 no . . H57 H59B 2.6560 no . . H57 H59C 3.5777 no . . Sb1 H17 3.4893 no . 4_555 Sb1 H30 3.3584 no . . Sb1 H42 3.4850 no . 4_555 Sb1 H50C 3.5711 no . 3_657 Sb1 H51C 3.4623 no . 3_667 Sb2 H47 3.4442 no . 2_546 Cl1 H24 2.9717 no . 1_554 Cl1 H32 3.3534 no . 1_554 Cl1 H51C 3.2478 no . 3_666 Cl2 H32 3.1697 no . 1_554 Cl2 H59A 3.3718 no . 4_555 Cl2 H59B 3.5817 no . 4_555 Cl2 H59C 2.8273 no . 4_555 Cl2 H61A 3.3341 no . 3_666 Cl2 H61B 2.9425 no . 3_666 Cl3 H8 2.8262 no . . Cl3 H48 3.0615 no . . Cl3 H54 3.1950 no . 4_555 Cl3 H59A 3.2643 no . . Cl3 H60B 3.4955 no . 4_455 Cl4 H8 3.3793 no . . Cl4 H49B 3.0667 no . 2_556 Cl4 H49C 2.9857 no . 2_556 Cl4 H52A 2.8504 no . 2_546 Cl4 H52C 3.3889 no . 2_546 Cl5 H12 3.2059 no . 4_555 Cl5 H20 3.4018 no . 4_555 Cl5 H49A 3.5166 no . 2_556 Cl5 H51B 2.8626 no . 3_667 Cl6 H9 3.0659 no . 2_556 Cl6 H33 2.9643 no . 3_667 Cl6 H38 3.0536 no . . Cl6 H51A 3.4381 no . 3_667 Cl6 H51B 3.4007 no . 3_667 Cl6 H54 3.2723 no . 3_566 Cl6 H55 3.4052 no . 3_566 F1 H17 2.3498 no . 4_555 F1 H42 2.4847 no . 4_555 F1 H50C 3.3448 no . 3_657 F1 H51C 2.6988 no . 3_667 F2 H2 2.4795 no . . F2 H30 2.6761 no . . F2 H49C 3.3717 no . 2_556 F3 H15 3.2024 no . . F3 H24 3.0116 no . . F3 H30 2.5989 no . . F3 H50A 3.2800 no . 3_657 F3 H50C 2.5301 no . 3_657 F4 H15 2.9216 no . . F4 H30 2.9919 no . . F4 H50A 3.4698 no . 3_657 F4 H50C 2.3176 no . 3_657 F4 H52C 3.2917 no . 2_546 F5 H15 3.5563 no . . F5 H41 3.3547 no . 4_555 F5 H42 2.7171 no . 4_555 F5 H50B 3.4593 no . 3_657 F5 H50C 2.4579 no . 3_657 F5 H52A 3.5489 no . 2_546 F5 H52B 2.9861 no . 2_546 F5 H52C 2.0491 no . 2_546 F6 H17 3.4190 no . 4_555 F6 H18 3.3172 no . 4_555 F6 H41 2.6292 no . 4_555 F6 H42 2.6422 no . 4_555 F6 H49C 3.4778 no . 2_556 F6 H52A 3.5235 no . 2_546 F6 H52B 3.1687 no . 2_546 F6 H52C 2.4277 no . 2_546 F7 H17 2.7687 no . 4_555 F7 H18 2.5953 no . 4_555 F7 H41 3.1858 no . 4_555 F7 H42 3.2372 no . 4_555 F7 H49A 3.0804 no . 2_556 F7 H49C 2.4757 no . 2_556 F8 H17 2.8179 no . 4_555 F8 H18 3.0658 no . 4_555 F8 H38 3.4750 no . . F8 H49A 3.1281 no . 2_556 F8 H49C 2.5436 no . 2_556 F8 H51B 3.3357 no . 3_667 F8 H51C 3.0944 no . 3_667 F9 H30 2.9279 no . . F9 H38 2.8566 no . . F9 H51A 3.0543 no . 3_667 F9 H51B 3.4270 no . 3_667 F9 H51C 2.4795 no . 3_667 F10 H30 2.5910 no . . F10 H32 3.4709 no . . F10 H38 3.1061 no . . F10 H51A 3.1274 no . 3_667 F10 H51C 2.5481 no . 3_667 F11 H14 2.9742 no . . F11 H15 2.8540 no . . F11 H20 3.3358 no . . F11 H47 2.8608 no . 2_546 F12 H12 3.4204 no . . F12 H14 2.9368 no . . F12 H15 2.9367 no . . F12 H20 3.2774 no . . F12 H47 2.9973 no . 2_546 F13 H5 3.1263 no . 3_556 F13 H6 2.4828 no . 3_556 F13 H11 2.9209 no . . F13 H12 3.0680 no . . F13 H61A 2.8488 no . 4_455 F13 H61B 3.1367 no . 4_455 F14 H5 2.9210 no . 3_556 F14 H6 2.6451 no . 3_556 F14 H11 3.5406 no . . F14 H61A 2.6025 no . 4_455 F14 H61B 2.7396 no . 4_455 F15 H5 3.2744 no . 3_556 F15 H6 3.4795 no . 3_556 F15 H11 3.0914 no . . F15 H47 2.4921 no . 2_546 F15 H48 3.1280 no . 2_546 F15 H49B 3.0114 no . . F15 H62A 3.5255 no . 2_546 F15 H62B 2.1184 no . 2_546 F16 H5 3.5823 no . 3_556 F16 H11 3.5453 no . . F16 H47 2.4443 no . 2_546 F16 H48 3.2628 no . 2_546 F16 H49B 3.5062 no . . F16 H62B 2.4746 no . 2_546 F17 H5 2.5851 no . 3_556 F17 H27 2.6546 no . 2_547 F17 H53 2.5934 no . 3_556 F17 H59C 2.8777 no . 3_556 F17 H60B 3.5812 no . 3_656 F17 H62B 3.4700 no . 2_546 F18 H5 2.8251 no . 3_556 F18 H27 2.6763 no . 2_547 F18 H53 2.3522 no . 3_556 F18 H59C 3.2710 no . 3_556 F18 H60B 2.8805 no . 3_656 F18 H62A 3.5243 no . 2_546 F18 H62B 3.1041 no . 2_546 F19 H21 3.1943 no . . F19 H23 2.7944 no . 3_657 F19 H27 3.0906 no . 2_547 F19 H28 3.2947 no . 2_547 F19 H50A 3.1840 no . . F19 H60B 2.8353 no . 3_656 F20 H23 2.6510 no . 3_657 F20 H47 3.0927 no . 2_546 F20 H59A 3.2784 no . 2_546 F20 H59B 3.1675 no . 2_546 F20 H60B 2.9150 no . 3_656 F21 H20 3.2425 no . . F21 H21 2.4891 no . . F21 H27 3.0818 no . 2_547 F21 H28 2.5007 no . 2_547 F21 H61B 3.2544 no . 4_455 F22 H20 2.8703 no . . F22 H21 2.6028 no . . F22 H27 3.5161 no . 2_547 F22 H28 2.6965 no . 2_547 F22 H61A 3.5798 no . 4_455 F22 H61B 2.5106 no . 4_455 O1 H39 2.4497 no . 2_546 O2 H15 3.4948 no . 3_657 O2 H36 3.5599 no . 2_547 O3 H20 3.5231 no . 2_557 O3 H26 2.6676 no . 2_557 O3 H60A 3.2831 no . 3_666 O4 H14 2.5659 no . 2_556 O4 H56 3.5026 no . . O4 H57 3.4509 no . . N1 H49A 3.4376 no . 3_556 N3 H50B 3.0379 no . 2_557 C1 H49A 3.4873 no . 3_556 C4 H59A 3.4966 no . . C4 H62A 3.1159 no . 4_455 C5 H62A 3.0714 no . 4_455 C5 H62B 3.0229 no . 4_455 C6 H11 3.3473 no . 3_556 C6 H49A 3.5242 no . 3_556 C6 H62B 3.5500 no . 4_455 C8 H52A 3.0452 no . 2_546 C8 H61A 3.2811 no . 2_546 C9 H52A 3.4258 no . 2_546 C9 H61A 2.9140 no . 2_546 C10 H39 3.5422 no . 2_546 C10 H61A 3.5466 no . 2_546 C11 H6 3.5394 no . 3_556 C11 H12 3.3343 no . 3_556 C11 H47 3.5503 no . 2_546 C12 H11 3.5310 no . 3_556 C12 H12 3.5031 no . 3_556 C13 H49A 3.5829 no . 3_556 C14 H52C 3.1308 no . 2_546 C18 H49A 3.1759 no . 3_556 C21 H28 3.5741 no . 2_547 C23 H50A 2.9526 no . 3_657 C23 H59B 2.9678 no . 4_556 C24 H50A 3.0466 no . 3_657 C24 H59B 2.9535 no . 4_556 C26 H51C 3.4968 no . 2_547 C26 H59C 3.5928 no . 4_556 C27 H59C 3.3915 no . 4_556 C28 H21 3.5748 no . 2_557 C28 H50B 3.0827 no . 2_557 C29 H50B 3.2916 no . 2_557 C31 H21 3.4898 no . 2_557 C31 H50B 3.1647 no . 2_557 C32 H51A 3.0569 no . 3_667 C33 H20 3.5915 no . 2_557 C33 H51A 3.2324 no . 3_667 C33 H61B 3.3176 no . 3_667 C34 H20 3.3817 no . 2_557 C34 H26 3.5412 no . 2_557 C35 H26 3.5081 no . 2_557 C36 H21 3.4357 no . 2_557 C36 H50B 3.0956 no . 2_557 C36 H56 3.5285 no . 3_566 C38 H55 3.4284 no . 3_566 C39 H49C 3.3092 no . 2_556 C39 H55 3.2231 no . 3_566 C39 H56 3.5730 no . 3_566 C40 H52B 3.5030 no . 3_566 C41 H52B 3.0294 no . 3_566 C42 H52B 3.5571 no . 3_566 C44 H44 3.3349 no . 3_566 C44 H45 3.1758 no . 3_566 C44 H55 3.2128 no . 3_566 C44 H56 3.5281 no . 3_566 C45 H9 3.4922 no . 2_556 C45 H44 3.0107 no . 3_566 C45 H55 3.3898 no . 3_566 C45 H56 3.3026 no . . C46 H56 3.2459 no . . C46 H57 3.1877 no . . C47 H49B 3.2418 no . 2_556 C47 H57 2.8708 no . . C48 H49B 2.8916 no . 2_556 C48 H57 3.4273 no . . C49 H18 3.4173 no . 3_556 C49 H39 3.1113 no . 2_546 C49 H48 3.3980 no . 2_546 C50 H28 3.3538 no . 2_547 C51 H26 3.4656 no . 2_557 C52 H14 3.0088 no . 2_556 C52 H41 3.5420 no . 3_566 C53 H4 3.0883 no . . C53 H5 3.2741 no . . C53 H35 3.0928 no . 3_566 C53 H60A 3.3732 no . 1_455 C53 H62A 2.9712 no . 4_455 C54 H4 3.4528 no . . C54 H35 3.1441 no . 3_566 C54 H60A 3.4342 no . 1_455 C54 H62A 2.7995 no . 4_455 C55 H9 3.5110 no . 4_455 C55 H35 3.2216 no . 3_566 C55 H36 3.2785 no . 3_566 C55 H44 3.3168 no . 3_566 C55 H45 3.5464 no . 3_566 C56 H35 3.1849 no . 3_566 C56 H36 2.8165 no . 3_566 C56 H44 3.2243 no . 3_566 C57 H4 3.2772 no . . C57 H35 3.1136 no . 3_566 C57 H36 3.3176 no . 3_566 C57 H47 3.5633 no . . C58 H4 2.9977 no . . C58 H5 3.5588 no . . C58 H35 3.0899 no . 3_566 C59 H4 3.5081 no . . C59 H5 3.4947 no . . C59 H23 3.5314 no . 4_454 C59 H24 3.5167 no . 4_454 C59 H60B 3.5280 no . 4_455 C60 H53 3.5696 no . 1_655 C61 H9 3.2694 no . 2_556 C61 H33 3.2394 no . 3_667 C61 H51B 3.3703 no . 3_667 C62 H5 3.1972 no . 4_555 C62 H8 3.4855 no . . C62 H48 3.4414 no . . C62 H49B 3.3469 no . 2_556 C62 H53 3.5752 no . 4_555 C62 H54 3.2824 no . 4_555 H2 F2 2.4795 no . . H4 C53 3.0883 no . . H4 C54 3.4528 no . . H4 C57 3.2772 no . . H4 C58 2.9977 no . . H4 C59 3.5081 no . . H4 H53 3.4447 no . . H4 H59A 3.1378 no . . H4 H62A 2.8779 no . 4_455 H5 F13 3.1263 no . 3_556 H5 F14 2.9210 no . 3_556 H5 F15 3.2744 no . 3_556 H5 F16 3.5823 no . 3_556 H5 F17 2.5851 no . 3_556 H5 F18 2.8251 no . 3_556 H5 C53 3.2741 no . . H5 C58 3.5588 no . . H5 C59 3.4947 no . . H5 C62 3.1972 no . 4_455 H5 H53 2.9533 no . . H5 H59A 3.3133 no . . H5 H59C 3.1302 no . . H5 H62A 2.7972 no . 4_455 H5 H62B 2.7090 no . 4_455 H6 F13 2.4828 no . 3_556 H6 F14 2.6451 no . 3_556 H6 F15 3.4795 no . 3_556 H6 C11 3.5394 no . 3_556 H6 H11 2.6707 no . 3_556 H6 H49A 3.4465 no . 3_556 H6 H61A 3.4169 no . 2_546 H8 Cl3 2.8262 no . . H8 Cl4 3.3793 no . . H8 C62 3.4855 no . . H8 H52A 2.9192 no . 2_546 H8 H61A 3.4034 no . 2_546 H9 Cl6 3.0659 no . 2_546 H9 C45 3.4922 no . 2_546 H9 C55 3.5110 no . 4_555 H9 C61 3.2694 no . 2_546 H9 H39 3.3136 no . 2_546 H9 H45 3.5003 no . 2_546 H9 H52A 3.5618 no . 2_546 H9 H54 3.1826 no . 4_555 H9 H55 2.7565 no . 4_555 H9 H61A 2.7716 no . 2_546 H11 F13 2.9209 no . . H11 F14 3.5406 no . . H11 F15 3.0914 no . . H11 F16 3.5453 no . . H11 C6 3.3473 no . 3_556 H11 C12 3.5310 no . 3_556 H11 H6 2.6707 no . 3_556 H11 H12 3.3826 no . 3_556 H11 H47 3.5316 no . 2_546 H12 Cl5 3.2059 no . 4_455 H12 F12 3.4204 no . . H12 F13 3.0680 no . . H12 C11 3.3343 no . 3_556 H12 C12 3.5031 no . 3_556 H12 H11 3.3826 no . 3_556 H14 F11 2.9742 no . . H14 F12 2.9368 no . . H14 O4 2.5659 no . 2_546 H14 C52 3.0088 no . 2_546 H14 H52A 3.2969 no . 2_546 H14 H52C 2.6530 no . 2_546 H15 F3 3.2024 no . . H15 F4 2.9216 no . . H15 F5 3.5563 no . . H15 F11 2.8540 no . . H15 F12 2.9367 no . . H15 O2 3.4948 no . 3_657 H15 H50C 2.9826 no . 3_657 H17 Sb1 3.4893 no . 4_455 H17 F1 2.3498 no . 4_455 H17 F6 3.4190 no . 4_455 H17 F7 2.7687 no . 4_455 H17 F8 2.8179 no . 4_455 H17 H51B 3.4126 no . 2_547 H17 H51C 3.2917 no . 2_547 H18 F6 3.3172 no . 4_455 H18 F7 2.5953 no . 4_455 H18 F8 3.0658 no . 4_455 H18 C49 3.4173 no . 3_556 H18 H49A 2.6009 no . 3_556 H18 H49C 3.4016 no . 3_556 H20 Cl5 3.4018 no . 4_455 H20 F11 3.3358 no . . H20 F12 3.2774 no . . H20 F21 3.2425 no . . H20 F22 2.8703 no . . H20 O3 3.5231 no . 2_547 H20 C33 3.5915 no . 2_547 H20 C34 3.3817 no . 2_547 H20 H51B 3.0411 no . 2_547 H20 H61B 3.5231 no . 4_455 H21 F19 3.1943 no . . H21 F21 2.4891 no . . H21 F22 2.6028 no . . H21 C28 3.5748 no . 2_547 H21 C31 3.4898 no . 2_547 H21 C36 3.4357 no . 2_547 H21 H28 2.6683 no . 2_547 H23 F19 2.7944 no . 3_657 H23 F20 2.6510 no . 3_657 H23 C59 3.5314 no . 4_556 H23 H50A 2.9363 no . 3_657 H23 H57 3.1880 no . 4_556 H23 H59B 2.6353 no . 4_556 H24 Cl1 2.9717 no . 1_556 H24 F3 3.0116 no . . H24 C59 3.5167 no . 4_556 H24 H50A 3.0923 no . 3_657 H24 H59B 2.6092 no . 4_556 H26 O3 2.6676 no . 2_547 H26 C34 3.5412 no . 2_547 H26 C35 3.5081 no . 2_547 H26 C51 3.4656 no . 2_547 H26 H35 2.9129 no . 2_547 H26 H51C 3.2940 no . 2_547 H26 H59B 3.3444 no . 4_556 H26 H59C 3.4169 no . 4_556 H27 F17 2.6546 no . 2_557 H27 F18 2.6763 no . 2_557 H27 F19 3.0906 no . 2_557 H27 F21 3.0818 no . 2_557 H27 F22 3.5161 no . 2_557 H27 H53 3.0498 no . 4_556 H27 H59C 3.0320 no . 4_556 H27 H60A 3.3257 no . 4_456 H27 H60B 3.3965 no . 4_456 H28 F19 3.2947 no . 2_557 H28 F21 2.5007 no . 2_557 H28 F22 2.6965 no . 2_557 H28 C21 3.5741 no . 2_557 H28 C50 3.3538 no . 2_557 H28 H21 2.6683 no . 2_557 H28 H50A 3.1642 no . 2_557 H28 H50B 2.6656 no . 2_557 H30 Sb1 3.3584 no . . H30 F2 2.6761 no . . H30 F3 2.5989 no . . H30 F4 2.9919 no . . H30 F9 2.9279 no . . H30 F10 2.5910 no . . H32 Cl1 3.3534 no . 1_556 H32 Cl2 3.1697 no . 1_556 H32 F10 3.4709 no . . H32 H51A 2.9910 no . 3_667 H32 H61B 3.5309 no . 3_667 H33 Cl6 2.9643 no . 3_667 H33 C61 3.2394 no . 3_667 H33 H33 3.4778 no . 3_667 H33 H51A 3.2756 no . 3_667 H33 H61B 2.7687 no . 3_667 H35 C53 3.0928 no . 3_566 H35 C54 3.1441 no . 3_566 H35 C55 3.2216 no . 3_566 H35 C56 3.1849 no . 3_566 H35 C57 3.1136 no . 3_566 H35 C58 3.0899 no . 3_566 H35 H26 2.9129 no . 2_557 H35 H53 3.5947 no . 3_566 H36 O2 3.5599 no . 2_557 H36 C55 3.2785 no . 3_566 H36 C56 2.8165 no . 3_566 H36 C57 3.3176 no . 3_566 H36 H50B 2.8593 no . 2_557 H36 H55 3.4885 no . 3_566 H36 H56 2.6846 no . 3_566 H36 H57 3.5206 no . 3_566 H38 Cl6 3.0536 no . . H38 F8 3.4750 no . . H38 F9 2.8566 no . . H38 F10 3.1061 no . . H38 H51A 3.5431 no . 3_667 H38 H55 3.2816 no . 3_566 H39 O1 2.4497 no . 2_556 H39 C10 3.5422 no . 2_556 H39 C49 3.1113 no . 2_556 H39 H9 3.3136 no . 2_556 H39 H49B 3.5758 no . 2_556 H39 H49C 2.7932 no . 2_556 H39 H55 2.9154 no . 3_566 H41 F5 3.3547 no . 4_455 H41 F6 2.6292 no . 4_455 H41 F7 3.1858 no . 4_455 H41 C52 3.5420 no . 3_566 H41 H52B 2.8714 no . 3_566 H41 H52C 3.5024 no . 3_566 H42 Sb1 3.4850 no . 4_455 H42 F1 2.4847 no . 4_455 H42 F5 2.7171 no . 4_455 H42 F6 2.6422 no . 4_455 H42 F7 3.2372 no . 4_455 H42 H50B 3.3462 no . 2_557 H44 C44 3.3349 no . 3_566 H44 C45 3.0107 no . 3_566 H44 C55 3.3168 no . 3_566 H44 C56 3.2243 no . 3_566 H44 H44 3.1805 no . 3_566 H44 H45 2.6212 no . 3_566 H44 H52B 3.2276 no . 3_566 H44 H55 2.8181 no . 3_566 H44 H56 2.6450 no . 3_566 H45 C44 3.1758 no . 3_566 H45 C55 3.5464 no . 3_566 H45 H9 3.5003 no . 2_556 H45 H44 2.6212 no . 3_566 H45 H55 3.1279 no . 3_566 H45 H56 3.4776 no . . H47 Sb2 3.4442 no . 2_556 H47 F11 2.8608 no . 2_556 H47 F12 2.9973 no . 2_556 H47 F15 2.4921 no . 2_556 H47 F16 2.4443 no . 2_556 H47 F20 3.0927 no . 2_556 H47 C11 3.5503 no . 2_556 H47 C57 3.5633 no . . H47 H11 3.5316 no . 2_556 H47 H49B 3.2949 no . 2_556 H47 H57 2.8217 no . . H48 Cl3 3.0615 no . . H48 F15 3.1280 no . 2_556 H48 F16 3.2628 no . 2_556 H48 C49 3.3980 no . 2_556 H48 C62 3.4414 no . . H48 H49B 2.6927 no . 2_556 H48 H49C 3.4555 no . 2_556 H48 H59A 3.2503 no . . H48 H62B 3.1599 no . . H49A Cl5 3.5166 no . 2_546 H49A F7 3.0804 no . 2_546 H49A F8 3.1281 no . 2_546 H49A N1 3.4376 no . 3_556 H49A C1 3.4873 no . 3_556 H49A C6 3.5242 no . 3_556 H49A C13 3.5829 no . 3_556 H49A C18 3.1759 no . 3_556 H49A H6 3.4465 no . 3_556 H49A H18 2.6009 no . 3_556 H49B Cl4 3.0667 no . 2_546 H49B F15 3.0114 no . . H49B F16 3.5062 no . . H49B C47 3.2418 no . 2_546 H49B C48 2.8916 no . 2_546 H49B C62 3.3469 no . 2_546 H49B H39 3.5758 no . 2_546 H49B H47 3.2949 no . 2_546 H49B H48 2.6927 no . 2_546 H49B H62B 2.7755 no . 2_546 H49C Cl4 2.9857 no . 2_546 H49C F2 3.3717 no . 2_546 H49C F6 3.4778 no . 2_546 H49C F7 2.4757 no . 2_546 H49C F8 2.5436 no . 2_546 H49C C39 3.3092 no . 2_546 H49C H18 3.4016 no . 3_556 H49C H39 2.7932 no . 2_546 H49C H48 3.4555 no . 2_546 H50A F3 3.2800 no . 3_657 H50A F4 3.4698 no . 3_657 H50A F19 3.1840 no . . H50A C23 2.9526 no . 3_657 H50A C24 3.0466 no . 3_657 H50A H23 2.9363 no . 3_657 H50A H24 3.0923 no . 3_657 H50A H28 3.1642 no . 2_547 H50B F5 3.4593 no . 3_657 H50B N3 3.0379 no . 2_547 H50B C28 3.0827 no . 2_547 H50B C29 3.2916 no . 2_547 H50B C31 3.1647 no . 2_547 H50B C36 3.0956 no . 2_547 H50B H28 2.6656 no . 2_547 H50B H36 2.8593 no . 2_547 H50B H42 3.3462 no . 2_547 H50C Sb1 3.5711 no . 3_657 H50C F1 3.3448 no . 3_657 H50C F3 2.5301 no . 3_657 H50C F4 2.3176 no . 3_657 H50C F5 2.4579 no . 3_657 H50C H15 2.9826 no . 3_657 H51A Cl6 3.4381 no . 3_667 H51A F9 3.0543 no . 3_667 H51A F10 3.1274 no . 3_667 H51A C32 3.0569 no . 3_667 H51A C33 3.2324 no . 3_667 H51A H32 2.9910 no . 3_667 H51A H33 3.2756 no . 3_667 H51A H38 3.5431 no . 3_667 H51B Cl5 2.8626 no . 3_667 H51B Cl6 3.4007 no . 3_667 H51B F8 3.3357 no . 3_667 H51B F9 3.4270 no . 3_667 H51B C61 3.3703 no . 3_667 H51B H17 3.4126 no . 2_557 H51B H20 3.0411 no . 2_557 H51B H61B 3.3493 no . 3_667 H51C Sb1 3.4623 no . 3_667 H51C Cl1 3.2478 no . 3_666 H51C F1 2.6988 no . 3_667 H51C F8 3.0944 no . 3_667 H51C F9 2.4795 no . 3_667 H51C F10 2.5481 no . 3_667 H51C C26 3.4968 no . 2_557 H51C H17 3.2917 no . 2_557 H51C H26 3.2940 no . 2_557 H52A Cl4 2.8504 no . 2_556 H52A F5 3.5489 no . 2_556 H52A F6 3.5235 no . 2_556 H52A C8 3.0452 no . 2_556 H52A C9 3.4258 no . 2_556 H52A H8 2.9192 no . 2_556 H52A H9 3.5618 no . 2_556 H52A H14 3.2969 no . 2_556 H52B F5 2.9861 no . 2_556 H52B F6 3.1687 no . 2_556 H52B C40 3.5030 no . 3_566 H52B C41 3.0294 no . 3_566 H52B C42 3.5571 no . 3_566 H52B H41 2.8714 no . 3_566 H52B H44 3.2276 no . 3_566 H52B H56 3.0565 no . . H52C Cl4 3.3889 no . 2_556 H52C F4 3.2917 no . 2_556 H52C F5 2.0491 no . 2_556 H52C F6 2.4277 no . 2_556 H52C C14 3.1308 no . 2_556 H52C H14 2.6530 no . 2_556 H52C H41 3.5024 no . 3_566 H53 F17 2.5934 no . 3_556 H53 F18 2.3522 no . 3_556 H53 C60 3.5696 no . 1_455 H53 C62 3.5752 no . 4_455 H53 H4 3.4447 no . . H53 H5 2.9533 no . . H53 H27 3.0498 no . 4_454 H53 H35 3.5947 no . 3_566 H53 H60A 2.9436 no . 1_455 H53 H60B 3.2646 no . 1_455 H53 H62A 2.8597 no . 4_455 H53 H62B 3.5836 no . 4_455 H54 Cl3 3.1950 no . 4_455 H54 Cl6 3.2723 no . 3_566 H54 C62 3.2824 no . 4_455 H54 H9 3.1826 no . 4_455 H54 H60A 3.0276 no . 1_455 H54 H62A 2.5671 no . 4_455 H55 Cl6 3.4052 no . 3_566 H55 C38 3.4284 no . 3_566 H55 C39 3.2231 no . 3_566 H55 C44 3.2128 no . 3_566 H55 C45 3.3898 no . 3_566 H55 H9 2.7565 no . 4_455 H55 H36 3.4885 no . 3_566 H55 H38 3.2816 no . 3_566 H55 H39 2.9154 no . 3_566 H55 H44 2.8181 no . 3_566 H55 H45 3.1279 no . 3_566 H56 O4 3.5026 no . . H56 C36 3.5285 no . 3_566 H56 C39 3.5730 no . 3_566 H56 C44 3.5281 no . 3_566 H56 C45 3.3026 no . . H56 C46 3.2459 no . . H56 H36 2.6846 no . 3_566 H56 H44 2.6450 no . 3_566 H56 H45 3.4776 no . . H56 H52B 3.0565 no . . H57 O4 3.4509 no . . H57 C46 3.1877 no . . H57 C47 2.8708 no . . H57 C48 3.4273 no . . H57 H23 3.1880 no . 4_454 H57 H36 3.5206 no . 3_566 H57 H47 2.8217 no . . H59A Cl2 3.3718 no . 4_455 H59A Cl3 3.2643 no . . H59A F20 3.2784 no . 2_556 H59A C4 3.4966 no . . H59A H4 3.1378 no . . H59A H5 3.3133 no . . H59A H48 3.2503 no . . H59A H60B 3.1972 no . 4_455 H59B Cl2 3.5817 no . 4_455 H59B F20 3.1675 no . 2_556 H59B C23 2.9678 no . 4_454 H59B C24 2.9535 no . 4_454 H59B H23 2.6353 no . 4_454 H59B H24 2.6092 no . 4_454 H59B H26 3.3444 no . 4_454 H59B H60B 3.2380 no . 4_455 H59C Cl2 2.8273 no . 4_455 H59C F17 2.8777 no . 3_556 H59C F18 3.2710 no . 3_556 H59C C26 3.5928 no . 4_454 H59C C27 3.3915 no . 4_454 H59C H5 3.1302 no . . H59C H26 3.4169 no . 4_454 H59C H27 3.0320 no . 4_454 H59C H60B 3.5814 no . 4_455 H60A O3 3.2831 no . 3_666 H60A C53 3.3732 no . 1_655 H60A C54 3.4342 no . 1_655 H60A H27 3.3257 no . 4_554 H60A H53 2.9436 no . 1_655 H60A H54 3.0276 no . 1_655 H60B Cl3 3.4955 no . 4_555 H60B F17 3.5812 no . 3_656 H60B F18 2.8805 no . 3_656 H60B F19 2.8353 no . 3_656 H60B F20 2.9150 no . 3_656 H60B C59 3.5280 no . 4_555 H60B H27 3.3965 no . 4_554 H60B H53 3.2646 no . 1_655 H60B H59A 3.1972 no . 4_555 H60B H59B 3.2380 no . 4_555 H60B H59C 3.5814 no . 4_555 H61A Cl2 3.3341 no . 3_666 H61A F13 2.8488 no . 4_555 H61A F14 2.6025 no . 4_555 H61A F22 3.5798 no . 4_555 H61A C8 3.2811 no . 2_556 H61A C9 2.9140 no . 2_556 H61A C10 3.5466 no . 2_556 H61A H6 3.4169 no . 2_556 H61A H8 3.4034 no . 2_556 H61A H9 2.7716 no . 2_556 H61B Cl2 2.9425 no . 3_666 H61B F13 3.1367 no . 4_555 H61B F14 2.7396 no . 4_555 H61B F21 3.2544 no . 4_555 H61B F22 2.5106 no . 4_555 H61B C33 3.3176 no . 3_667 H61B H20 3.5231 no . 4_555 H61B H32 3.5309 no . 3_667 H61B H33 2.7687 no . 3_667 H61B H51B 3.3493 no . 3_667 H62A F15 3.5255 no . 2_556 H62A F18 3.5243 no . 2_556 H62A C4 3.1159 no . 4_555 H62A C5 3.0714 no . 4_555 H62A C53 2.9712 no . 4_555 H62A C54 2.7995 no . 4_555 H62A H4 2.8779 no . 4_555 H62A H5 2.7972 no . 4_555 H62A H53 2.8597 no . 4_555 H62A H54 2.5671 no . 4_555 H62B F15 2.1184 no . 2_556 H62B F16 2.4746 no . 2_556 H62B F17 3.4700 no . 2_556 H62B F18 3.1041 no . 2_556 H62B C5 3.0229 no . 4_555 H62B C6 3.5500 no . 4_555 H62B H5 2.7090 no . 4_555 H62B H48 3.1599 no . . H62B H49B 2.7755 no . 2_556 H62B H53 3.5836 no . 4_555 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================