data_16srv383 _audit_creation_date 2016-10-05 _audit_creation_method ; Olex2 1.2-beta (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; loop_ _publ_author_name _publ_author_email _publ_author_address 'Yufit, D.' d.s.yufit@durham.ac.uk ; Science Site, South Rd. Durham DH1 3LE UK ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Cl, C24 H13 B F15 N, C6 H16 N, C6 H6' _chemical_formula_sum 'C36 H35 B Cl F15 N2' _chemical_formula_weight 826.92 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8076(11) _cell_length_b 11.9474(11) _cell_length_c 13.6967(13) _cell_angle_alpha 93.264(4) _cell_angle_beta 99.151(4) _cell_angle_gamma 99.959(4) _cell_volume 1871.8(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9638 _cell_measurement_temperature 120.0 _cell_measurement_theta_max 29.74 _cell_measurement_theta_min 2.40 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_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.14418(4) 0.51199(4) 0.64876(3) 0.02399(11) Uani 1 1 d . . . . . F1 F 0.49877(9) 0.40067(9) 0.87875(7) 0.0267(2) Uani 1 1 d . . . . . F2 F 0.58525(11) 0.61996(10) 0.87331(9) 0.0413(3) Uani 1 1 d . . . . . F3 F 0.55049(11) 0.72345(10) 0.70274(10) 0.0434(3) Uani 1 1 d . . . . . F4 F 0.42805(10) 0.59897(9) 0.53463(8) 0.0296(3) Uani 1 1 d . . . . . F5 F 0.34960(9) 0.37881(8) 0.53427(7) 0.0230(2) Uani 1 1 d . . . . . F6 F 0.63476(9) 0.29124(9) 0.79761(8) 0.0292(3) Uani 1 1 d . . . . . F7 F 0.74831(10) 0.15888(11) 0.90576(9) 0.0390(3) Uani 1 1 d . . . . . F8 F 0.63915(12) -0.04838(11) 0.94713(9) 0.0455(3) Uani 1 1 d . . . . . F9 F 0.40655(12) -0.11880(10) 0.87533(9) 0.0424(3) Uani 1 1 d . . . . . F10 F 0.28794(10) 0.01302(9) 0.76821(8) 0.0316(3) Uani 1 1 d . . . . . F11 F 0.55624(9) 0.21851(10) 0.59964(8) 0.0288(2) Uani 1 1 d . . . . . F12 F 0.54505(11) 0.11346(11) 0.42090(9) 0.0381(3) Uani 1 1 d . . . . . F13 F 0.33609(13) 0.00244(11) 0.31614(9) 0.0440(3) Uani 1 1 d . . . . . F14 F 0.13865(11) 0.00063(10) 0.39666(9) 0.0391(3) Uani 1 1 d . . . . . F15 F 0.14696(9) 0.10139(9) 0.57347(8) 0.0262(2) Uani 1 1 d . . . . . N1 N 0.23766(14) 0.40813(13) 0.84628(11) 0.0233(3) Uani 1 1 d . . . . . C1 C 0.23994(15) 0.24300(15) 0.74195(13) 0.0180(3) Uani 1 1 d . . . . . C2 C 0.24833(15) 0.30219(15) 0.83974(13) 0.0213(4) Uani 1 1 d . . . . . C3 C 0.2712(2) 0.24092(19) 0.93052(15) 0.0310(5) Uani 1 1 d . . . . . C4 C 0.2474(2) 0.48403(18) 0.93765(14) 0.0340(5) Uani 1 1 d . . . . . C5 C 0.2965(2) 0.60464(19) 0.91900(19) 0.0408(5) Uani 1 1 d . . . . . C6 C 0.1281(3) 0.4747(3) 0.9675(2) 0.0568(7) Uani 1 1 d . . . . . C7 C 0.42852(14) 0.37315(14) 0.70481(12) 0.0175(3) Uani 1 1 d . . . . . C8 C 0.48562(15) 0.44345(15) 0.78843(13) 0.0215(4) Uani 1 1 d . . . . . C9 C 0.52875(17) 0.55815(16) 0.78849(14) 0.0273(4) Uani 1 1 d . . . . . C10 C 0.51144(16) 0.61115(15) 0.70253(15) 0.0276(4) Uani 1 1 d . . . . . C11 C 0.45060(15) 0.54780(15) 0.61845(13) 0.0229(4) Uani 1 1 d . . . . . C12 C 0.41101(14) 0.43252(14) 0.62062(12) 0.0180(3) Uani 1 1 d . . . . . C13 C 0.45098(15) 0.16386(14) 0.78046(12) 0.0195(4) Uani 1 1 d . . . . . C14 C 0.57004(16) 0.19246(15) 0.81701(13) 0.0226(4) Uani 1 1 d . . . . . C15 C 0.63327(17) 0.12382(17) 0.87298(13) 0.0272(4) Uani 1 1 d . . . . . C16 C 0.57865(19) 0.01931(17) 0.89348(14) 0.0302(5) Uani 1 1 d . . . . . C17 C 0.46189(19) -0.01607(16) 0.85705(14) 0.0288(4) Uani 1 1 d . . . . . C18 C 0.40224(17) 0.05569(15) 0.80205(13) 0.0238(4) Uani 1 1 d . . . . . C19 C 0.35282(15) 0.16822(14) 0.59697(12) 0.0184(3) Uani 1 1 d . . . . . C20 C 0.44997(16) 0.16505(15) 0.55173(13) 0.0225(4) Uani 1 1 d . . . . . C21 C 0.44692(18) 0.11171(16) 0.45945(14) 0.0269(4) Uani 1 1 d . . . . . C22 C 0.34216(19) 0.05588(16) 0.40613(14) 0.0298(4) Uani 1 1 d . . . . . C23 C 0.24308(18) 0.05494(15) 0.44687(14) 0.0267(4) Uani 1 1 d . . . . . C24 C 0.25002(16) 0.10943(14) 0.54026(13) 0.0210(4) Uani 1 1 d . . . . . B1 B 0.37084(17) 0.23781(16) 0.70789(14) 0.0168(4) Uani 1 1 d . . . . . H1 H 0.219(2) 0.441(2) 0.7874(18) 0.040(6) Uiso 1 1 d . . . . . H1A H 0.2002(17) 0.1716(18) 0.7431(14) 0.021(5) Uiso 1 1 d . . . . . H1B H 0.2006(16) 0.2810(16) 0.6920(14) 0.018(5) Uiso 1 1 d . . . . . H3A H 0.246(2) 0.163(2) 0.9146(18) 0.048(7) Uiso 1 1 d . . . . . H3B H 0.232(2) 0.264(2) 0.983(2) 0.060(8) Uiso 1 1 d . . . . . H3C H 0.353(3) 0.253(3) 0.957(2) 0.074(9) Uiso 1 1 d . . . . . H4 H 0.302(2) 0.458(2) 0.9881(18) 0.047(7) Uiso 1 1 d . . . . . H5A H 0.249(2) 0.629(2) 0.8613(19) 0.044(7) Uiso 1 1 d . . . . . H5B H 0.296(2) 0.653(2) 0.978(2) 0.063(8) Uiso 1 1 d . . . . . H5C H 0.378(3) 0.611(2) 0.906(2) 0.073(9) Uiso 1 1 d . . . . . H6A H 0.097(3) 0.391(3) 0.978(2) 0.069(9) Uiso 1 1 d . . . . . H6B H 0.073(2) 0.497(2) 0.909(2) 0.061(8) Uiso 1 1 d . . . . . H6C H 0.136(3) 0.529(3) 1.030(2) 0.083(10) Uiso 1 1 d . . . . . N2 N 0.91534(14) 0.34555(13) 0.53831(12) 0.0226(3) Uani 1 1 d . . . . . C25 C 0.83331(17) 0.32765(17) 0.61212(15) 0.0287(4) Uani 1 1 d . . . . . C26 C 0.8026(2) 0.44190(19) 0.64039(18) 0.0340(5) Uani 1 1 d . . . . . C27 C 0.8905(2) 0.2768(2) 0.70213(18) 0.0392(5) Uani 1 1 d . . . . . C28 C 0.94228(18) 0.24084(16) 0.48664(15) 0.0277(4) Uani 1 1 d . . . . . C29 C 1.0459(2) 0.27734(19) 0.43588(17) 0.0334(5) Uani 1 1 d . . . . . C30 C 0.8360(2) 0.1813(2) 0.41379(19) 0.0391(5) Uani 1 1 d . . . . . H2A H 0.9836(19) 0.3892(17) 0.5713(15) 0.026(5) Uiso 1 1 d . . . . . H2B H 0.8887(17) 0.3899(17) 0.4900(15) 0.023(5) Uiso 1 1 d . . . . . H25 H 0.7643(19) 0.2749(18) 0.5769(15) 0.029(5) Uiso 1 1 d . . . . . H26A H 0.7704(19) 0.4791(19) 0.5823(17) 0.036(6) Uiso 1 1 d . . . . . H26B H 0.871(2) 0.4935(19) 0.6771(16) 0.033(6) Uiso 1 1 d . . . . . H26C H 0.745(2) 0.431(2) 0.6818(18) 0.048(7) Uiso 1 1 d . . . . . H27A H 0.909(2) 0.203(2) 0.6855(19) 0.054(7) Uiso 1 1 d . . . . . H27B H 0.839(2) 0.270(2) 0.747(2) 0.053(7) Uiso 1 1 d . . . . . H27C H 0.967(3) 0.334(2) 0.735(2) 0.066(8) Uiso 1 1 d . . . . . H28 H 0.9629(17) 0.1925(17) 0.5415(15) 0.024(5) Uiso 1 1 d . . . . . H29A H 1.116(2) 0.318(2) 0.4839(18) 0.045(7) Uiso 1 1 d . . . . . H29B H 1.027(2) 0.330(2) 0.3857(18) 0.047(7) Uiso 1 1 d . . . . . H29C H 1.064(2) 0.208(2) 0.4025(17) 0.044(7) Uiso 1 1 d . . . . . H30A H 0.8111(19) 0.2309(19) 0.3649(17) 0.034(6) Uiso 1 1 d . . . . . H30B H 0.769(2) 0.1571(19) 0.4459(17) 0.035(6) Uiso 1 1 d . . . . . H30C H 0.853(2) 0.117(2) 0.379(2) 0.057(8) Uiso 1 1 d . . . . . C31 C 1.0693(6) 0.8346(6) 0.8531(5) 0.0499(16) Uiso 0.5 1 d . . P A 2 H31 H 1.1507 0.8356 0.8694 0.060 Uiso 0.5 1 calc R . P A 2 C31A C 1.0582(7) 0.8093(6) 0.8774(5) 0.0600(19) Uiso 0.5 1 d . . P A 1 H31A H 1.1374 0.8003 0.8913 0.072 Uiso 0.5 1 calc R . P A 1 C32 C 0.9842(3) 0.7284(3) 0.8307(2) 0.0596(8) Uani 1 1 d . . . . . H32 H 1.0092 0.6620 0.8073 0.072 Uiso 0.5 1 calc R . P A 1 H32A H 1.0090 0.6569 0.8287 0.072 Uiso 0.5 1 calc R . P A 2 C33 C 0.8675(2) 0.7336(2) 0.8127(2) 0.0564(7) Uani 1 1 d . . . . . H33 H 0.8117 0.6662 0.7897 0.068 Uiso 1 1 calc R . . . . C34 C 0.8312(2) 0.8330(2) 0.82700(19) 0.0481(6) Uani 1 1 d . . . . . H34 H 0.7553 0.8430 0.7985 0.058 Uiso 0.5 1 calc R . P B 1 H34A H 0.7521 0.8334 0.8326 0.058 Uiso 0.5 1 calc R . P C 2 C35 C 0.9061(5) 0.9304(5) 0.8333(4) 0.0470(12) Uiso 0.5 1 d . . P A 2 H35 H 0.8786 1.0003 0.8270 0.056 Uiso 0.5 1 calc R . P A 2 C35A C 0.9137(5) 0.9244(5) 0.8881(5) 0.0542(14) Uiso 0.5 1 d . . P A 1 H35A H 0.8887 0.9905 0.9123 0.065 Uiso 0.5 1 calc R . P A 1 C36 C 1.0255(5) 0.9296(5) 0.8494(5) 0.0607(15) Uiso 0.5 1 d . . P A 2 H36 H 1.0782 1.0006 0.8580 0.073 Uiso 0.5 1 calc R . P A 2 C36A C 1.0295(6) 0.9130(5) 0.9103(5) 0.0637(15) Uiso 0.5 1 d . . P A 1 H36A H 1.0873 0.9727 0.9463 0.076 Uiso 0.5 1 calc R . P A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0219(2) 0.0248(2) 0.0232(2) 0.00742(16) -0.00392(17) 0.00379(17) F1 0.0339(6) 0.0261(6) 0.0188(5) 0.0068(4) -0.0033(4) 0.0074(5) F2 0.0504(8) 0.0276(6) 0.0332(7) 0.0010(5) -0.0174(6) -0.0049(5) F3 0.0520(8) 0.0205(6) 0.0465(8) 0.0109(5) -0.0105(6) -0.0093(5) F4 0.0360(6) 0.0244(6) 0.0274(6) 0.0150(4) 0.0007(5) 0.0035(5) F5 0.0279(6) 0.0213(5) 0.0183(5) 0.0049(4) -0.0020(4) 0.0044(4) F6 0.0208(5) 0.0342(6) 0.0337(6) 0.0126(5) 0.0021(5) 0.0071(5) F7 0.0299(6) 0.0584(8) 0.0348(7) 0.0126(6) 0.0016(5) 0.0256(6) F8 0.0623(9) 0.0535(8) 0.0374(7) 0.0266(6) 0.0146(6) 0.0436(7) F9 0.0659(9) 0.0236(6) 0.0448(8) 0.0179(5) 0.0170(6) 0.0158(6) F10 0.0360(6) 0.0210(6) 0.0358(6) 0.0072(5) 0.0023(5) 0.0012(5) F11 0.0218(5) 0.0383(6) 0.0295(6) 0.0107(5) 0.0073(5) 0.0087(5) F12 0.0477(7) 0.0463(7) 0.0342(7) 0.0153(5) 0.0240(6) 0.0279(6) F13 0.0737(9) 0.0398(7) 0.0234(6) -0.0038(5) 0.0136(6) 0.0213(7) F14 0.0497(8) 0.0319(6) 0.0280(6) -0.0057(5) -0.0023(5) -0.0028(5) F15 0.0238(5) 0.0285(6) 0.0246(6) 0.0016(4) 0.0035(4) 0.0009(4) N1 0.0292(8) 0.0262(8) 0.0166(8) 0.0039(6) 0.0019(6) 0.0125(7) C1 0.0201(8) 0.0169(9) 0.0178(9) 0.0050(6) 0.0045(7) 0.0031(7) C2 0.0189(8) 0.0244(9) 0.0223(9) 0.0058(7) 0.0047(7) 0.0066(7) C3 0.0470(13) 0.0279(11) 0.0221(10) 0.0085(8) 0.0083(9) 0.0139(10) C4 0.0526(14) 0.0354(11) 0.0181(10) -0.0004(8) 0.0029(9) 0.0235(10) C5 0.0514(15) 0.0330(12) 0.0359(13) -0.0096(10) -0.0006(11) 0.0136(11) C6 0.081(2) 0.0509(17) 0.0534(18) 0.0052(13) 0.0410(16) 0.0260(15) C7 0.0146(8) 0.0188(8) 0.0203(9) 0.0060(6) 0.0022(6) 0.0053(6) C8 0.0208(9) 0.0236(9) 0.0199(9) 0.0086(7) -0.0011(7) 0.0058(7) C9 0.0256(10) 0.0243(10) 0.0257(10) 0.0004(7) -0.0079(8) -0.0004(7) C10 0.0255(10) 0.0181(9) 0.0353(11) 0.0085(8) -0.0019(8) -0.0019(7) C11 0.0213(9) 0.0231(9) 0.0251(9) 0.0119(7) 0.0014(7) 0.0056(7) C12 0.0153(8) 0.0196(8) 0.0185(8) 0.0034(6) 0.0008(6) 0.0030(6) C13 0.0261(9) 0.0203(8) 0.0148(8) 0.0051(6) 0.0046(7) 0.0099(7) C14 0.0269(9) 0.0265(9) 0.0181(9) 0.0073(7) 0.0058(7) 0.0119(8) C15 0.0289(10) 0.0404(11) 0.0183(9) 0.0060(8) 0.0050(8) 0.0209(9) C16 0.0455(12) 0.0366(11) 0.0201(9) 0.0131(8) 0.0118(8) 0.0303(10) C17 0.0479(12) 0.0206(9) 0.0249(10) 0.0096(7) 0.0156(9) 0.0150(9) C18 0.0324(10) 0.0226(9) 0.0184(9) 0.0032(7) 0.0055(8) 0.0090(8) C19 0.0244(9) 0.0147(8) 0.0182(8) 0.0078(6) 0.0040(7) 0.0072(7) C20 0.0272(10) 0.0198(9) 0.0231(9) 0.0094(7) 0.0047(7) 0.0088(7) C21 0.0376(11) 0.0263(10) 0.0263(10) 0.0140(8) 0.0154(8) 0.0190(8) C22 0.0513(13) 0.0223(9) 0.0208(10) 0.0054(7) 0.0104(9) 0.0154(9) C23 0.0391(11) 0.0177(9) 0.0210(9) 0.0030(7) 0.0004(8) 0.0034(8) C24 0.0272(9) 0.0164(8) 0.0214(9) 0.0069(7) 0.0063(7) 0.0061(7) B1 0.0190(9) 0.0165(9) 0.0159(9) 0.0051(7) 0.0030(7) 0.0046(7) N2 0.0199(8) 0.0212(8) 0.0241(8) 0.0066(6) -0.0018(6) -0.0001(6) C25 0.0217(9) 0.0278(10) 0.0351(11) 0.0073(8) 0.0056(8) -0.0018(8) C26 0.0272(11) 0.0352(12) 0.0426(13) 0.0103(10) 0.0105(10) 0.0071(9) C27 0.0509(15) 0.0373(13) 0.0373(13) 0.0177(10) 0.0199(11) 0.0144(11) C28 0.0335(11) 0.0199(9) 0.0288(10) 0.0071(8) 0.0021(8) 0.0035(8) C29 0.0400(12) 0.0301(11) 0.0333(12) 0.0081(9) 0.0098(10) 0.0101(10) C30 0.0451(14) 0.0274(12) 0.0382(13) 0.0014(10) -0.0026(11) -0.0024(10) C32 0.073(2) 0.0639(18) 0.0514(16) 0.0058(14) 0.0089(14) 0.0386(16) C33 0.0553(17) 0.0563(17) 0.0566(17) -0.0071(13) 0.0133(13) 0.0081(13) C34 0.0387(13) 0.0611(16) 0.0499(15) 0.0085(12) 0.0143(11) 0.0163(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C8 1.3617(19) . ? F2 C9 1.351(2) . ? F3 C10 1.341(2) . ? F4 C11 1.3422(19) . ? F5 C12 1.3477(19) . ? F6 C14 1.355(2) . ? F7 C15 1.345(2) . ? F8 C16 1.343(2) . ? F9 C17 1.344(2) . ? F10 C18 1.354(2) . ? F11 C20 1.351(2) . ? F12 C21 1.345(2) . ? F13 C22 1.341(2) . ? F14 C23 1.348(2) . ? F15 C24 1.356(2) . ? N1 C2 1.293(2) . ? N1 C4 1.480(2) . ? N1 H1 0.93(2) . ? C1 C2 1.459(2) . ? C1 B1 1.694(3) . ? C1 H1A 0.90(2) . ? C1 H1B 0.947(19) . ? C2 C3 1.490(3) . ? C3 H3A 0.93(3) . ? C3 H3B 0.96(3) . ? C3 H3C 0.96(3) . ? C4 C5 1.509(3) . ? C4 C6 1.516(4) . ? C4 H4 0.97(2) . ? C5 H5A 0.98(2) . ? C5 H5B 0.98(3) . ? C5 H5C 1.00(3) . ? C6 H6A 1.03(3) . ? C6 H6B 1.02(3) . ? C6 H6C 1.03(3) . ? C7 C8 1.386(2) . ? C7 C12 1.394(2) . ? C7 B1 1.648(2) . ? C8 C9 1.377(3) . ? C9 C10 1.372(3) . ? C10 C11 1.366(3) . ? C11 C12 1.379(2) . ? C13 C14 1.391(3) . ? C13 C18 1.389(3) . ? C13 B1 1.659(2) . ? C14 C15 1.385(2) . ? C15 C16 1.369(3) . ? C16 C17 1.373(3) . ? C17 C18 1.383(3) . ? C19 C20 1.393(3) . ? C19 C24 1.383(2) . ? C19 B1 1.654(3) . ? C20 C21 1.375(3) . ? C21 C22 1.371(3) . ? C22 C23 1.372(3) . ? C23 C24 1.386(3) . ? N2 C25 1.507(3) . ? N2 C28 1.508(2) . ? N2 H2A 0.92(2) . ? N2 H2B 0.92(2) . ? C25 C26 1.517(3) . ? C25 C27 1.519(3) . ? C25 H25 0.98(2) . ? C26 H26A 0.99(2) . ? C26 H26B 0.97(2) . ? C26 H26C 0.95(3) . ? C27 H27A 0.97(3) . ? C27 H27B 0.93(3) . ? C27 H27C 1.06(3) . ? C28 C29 1.513(3) . ? C28 C30 1.513(3) . ? C28 H28 1.00(2) . ? C29 H29A 1.01(3) . ? C29 H29B 0.99(2) . ? C29 H29C 1.00(2) . ? C30 H30A 0.96(2) . ? C30 H30B 0.98(2) . ? C30 H30C 0.95(3) . ? C31 H31 0.9500 . ? C31 C32 1.459(7) . ? C31 C36 1.327(8) . ? C31A H31A 0.9500 . ? C31A C32 1.252(8) . ? C31A C36A 1.408(9) . ? C32 H32 0.9500 . ? C32 H32A 0.9500 . ? C32 C33 1.373(4) . ? C33 H33 0.9500 . ? C33 C34 1.345(4) . ? C34 H34 0.9500 . ? C34 H34A 0.9500 . ? C34 C35 1.323(6) . ? C34 C35A 1.452(6) . ? C35 H35 0.9500 . ? C35 C36 1.394(8) . ? C35A H35A 0.9500 . ? C35A C36A 1.385(8) . ? C36 H36 0.9500 . ? C36A H36A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 N1 C4 127.64(16) . . ? C2 N1 H1 117.5(14) . . ? C4 N1 H1 114.8(14) . . ? C2 C1 B1 113.91(14) . . ? C2 C1 H1A 107.3(12) . . ? C2 C1 H1B 110.7(11) . . ? B1 C1 H1A 109.8(12) . . ? B1 C1 H1B 104.8(11) . . ? H1A C1 H1B 110.3(17) . . ? N1 C2 C1 119.24(16) . . ? N1 C2 C3 120.89(17) . . ? C1 C2 C3 119.86(16) . . ? C2 C3 H3A 109.6(15) . . ? C2 C3 H3B 113.2(16) . . ? C2 C3 H3C 111.2(18) . . ? H3A C3 H3B 108(2) . . ? H3A C3 H3C 107(2) . . ? H3B C3 H3C 108(2) . . ? N1 C4 C5 109.18(18) . . ? N1 C4 C6 109.0(2) . . ? N1 C4 H4 106.3(14) . . ? C5 C4 C6 111.8(2) . . ? C5 C4 H4 109.4(15) . . ? C6 C4 H4 110.9(15) . . ? C4 C5 H5A 110.6(14) . . ? C4 C5 H5B 107.2(16) . . ? C4 C5 H5C 110.8(17) . . ? H5A C5 H5B 110(2) . . ? H5A C5 H5C 108(2) . . ? H5B C5 H5C 110(2) . . ? C4 C6 H6A 109.8(16) . . ? C4 C6 H6B 107.8(16) . . ? C4 C6 H6C 108.1(19) . . ? H6A C6 H6B 107(2) . . ? H6A C6 H6C 113(2) . . ? H6B C6 H6C 111(2) . . ? C8 C7 C12 112.74(15) . . ? C8 C7 B1 123.44(15) . . ? C12 C7 B1 123.27(15) . . ? F1 C8 C7 119.96(15) . . ? F1 C8 C9 115.56(16) . . ? C9 C8 C7 124.45(16) . . ? F2 C9 C8 120.52(17) . . ? F2 C9 C10 119.51(17) . . ? C10 C9 C8 119.94(17) . . ? F3 C10 C9 120.20(17) . . ? F3 C10 C11 121.26(17) . . ? C11 C10 C9 118.51(17) . . ? F4 C11 C10 119.49(16) . . ? F4 C11 C12 120.54(16) . . ? C10 C11 C12 119.95(16) . . ? F5 C12 C7 120.67(15) . . ? F5 C12 C11 115.04(14) . . ? C11 C12 C7 124.27(16) . . ? C14 C13 B1 127.13(15) . . ? C18 C13 C14 112.64(15) . . ? C18 C13 B1 119.91(15) . . ? F6 C14 C13 121.43(15) . . ? F6 C14 C15 114.24(16) . . ? C15 C14 C13 124.31(18) . . ? F7 C15 C14 120.19(18) . . ? F7 C15 C16 120.06(16) . . ? C16 C15 C14 119.74(18) . . ? F8 C16 C15 120.32(19) . . ? F8 C16 C17 120.57(19) . . ? C15 C16 C17 119.10(16) . . ? F9 C17 C16 120.22(17) . . ? F9 C17 C18 120.69(19) . . ? C16 C17 C18 119.08(18) . . ? F10 C18 C13 120.05(15) . . ? F10 C18 C17 114.89(17) . . ? C17 C18 C13 125.06(18) . . ? C20 C19 B1 118.97(15) . . ? C24 C19 C20 113.15(16) . . ? C24 C19 B1 127.87(15) . . ? F11 C20 C19 119.19(16) . . ? F11 C20 C21 115.96(16) . . ? C21 C20 C19 124.84(18) . . ? F12 C21 C20 120.99(18) . . ? F12 C21 C22 119.64(17) . . ? C22 C21 C20 119.37(18) . . ? F13 C22 C21 120.94(19) . . ? F13 C22 C23 120.33(19) . . ? C21 C22 C23 118.72(17) . . ? F14 C23 C22 120.32(17) . . ? F14 C23 C24 119.60(18) . . ? C22 C23 C24 120.08(18) . . ? F15 C24 C19 121.32(15) . . ? F15 C24 C23 114.86(16) . . ? C19 C24 C23 123.82(17) . . ? C7 B1 C1 103.48(13) . . ? C7 B1 C13 115.60(14) . . ? C7 B1 C19 110.77(14) . . ? C13 B1 C1 113.16(14) . . ? C19 B1 C1 110.51(14) . . ? C19 B1 C13 103.49(13) . . ? C25 N2 C28 117.54(15) . . ? C25 N2 H2A 107.0(13) . . ? C25 N2 H2B 110.7(12) . . ? C28 N2 H2A 109.0(13) . . ? C28 N2 H2B 107.6(12) . . ? H2A N2 H2B 104.3(18) . . ? N2 C25 C26 108.11(16) . . ? N2 C25 C27 109.82(17) . . ? N2 C25 H25 105.2(12) . . ? C26 C25 C27 111.60(19) . . ? C26 C25 H25 110.8(12) . . ? C27 C25 H25 111.1(12) . . ? C25 C26 H26A 112.9(13) . . ? C25 C26 H26B 110.5(13) . . ? C25 C26 H26C 109.5(15) . . ? H26A C26 H26B 108.5(18) . . ? H26A C26 H26C 107.2(19) . . ? H26B C26 H26C 108(2) . . ? C25 C27 H27A 112.6(15) . . ? C25 C27 H27B 107.6(16) . . ? C25 C27 H27C 108.7(15) . . ? H27A C27 H27B 110(2) . . ? H27A C27 H27C 110(2) . . ? H27B C27 H27C 108(2) . . ? N2 C28 C29 108.31(16) . . ? N2 C28 C30 109.85(17) . . ? N2 C28 H28 104.3(11) . . ? C29 C28 H28 110.7(11) . . ? C30 C28 C29 111.91(19) . . ? C30 C28 H28 111.5(11) . . ? C28 C29 H29A 112.2(14) . . ? C28 C29 H29B 110.2(14) . . ? C28 C29 H29C 108.3(14) . . ? H29A C29 H29B 107(2) . . ? H29A C29 H29C 109.6(19) . . ? H29B C29 H29C 109.2(19) . . ? C28 C30 H30A 111.5(13) . . ? C28 C30 H30B 112.6(13) . . ? C28 C30 H30C 110.3(16) . . ? H30A C30 H30B 105.6(19) . . ? H30A C30 H30C 107(2) . . ? H30B C30 H30C 109(2) . . ? C32 C31 H31 122.2 . . ? C36 C31 H31 122.2 . . ? C36 C31 C32 115.7(5) . . ? C32 C31A H31A 118.5 . . ? C32 C31A C36A 123.0(7) . . ? C36A C31A H31A 118.5 . . ? C31 C32 H32A 120.6 . . ? C31A C32 H32 119.3 . . ? C31A C32 C33 121.4(4) . . ? C33 C32 C31 118.8(3) . . ? C33 C32 H32 119.3 . . ? C33 C32 H32A 120.6 . . ? C32 C33 H33 119.6 . . ? C34 C33 C32 120.8(3) . . ? C34 C33 H33 119.6 . . ? C33 C34 H34 121.6 . . ? C33 C34 H34A 120.1 . . ? C33 C34 C35A 116.9(3) . . ? C35 C34 C33 119.8(3) . . ? C35 C34 H34A 120.1 . . ? C35A C34 H34 121.6 . . ? C34 C35 H35 120.3 . . ? C34 C35 C36 119.5(5) . . ? C36 C35 H35 120.3 . . ? C34 C35A H35A 120.7 . . ? C36A C35A C34 118.5(5) . . ? C36A C35A H35A 120.7 . . ? C31 C36 C35 123.2(6) . . ? C31 C36 H36 118.4 . . ? C35 C36 H36 118.4 . . ? C31A C36A H36A 121.3 . . ? C35A C36A C31A 117.3(6) . . ? C35A C36A H36A 121.3 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 Cl1 0.93(2) 2.24(2) 3.1597(16) 171(2) . N2 H2A Cl1 0.92(2) 2.26(2) 3.1690(16) 174.4(18) 1_655 N2 H2B Cl1 0.92(2) 2.31(2) 3.2085(16) 166.6(17) 2_666 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 N1 C4 -177.69(18) . . . . ? C1 B1 C7 C8 81.90(18) . . . . ? C1 B1 C7 C12 -88.91(18) . . . . ? C1 B1 C13 C14 -137.57(18) . . . . ? C1 B1 C13 C18 49.5(2) . . . . ? C1 B1 C19 C20 173.48(14) . . . . ? C1 B1 C19 C24 -6.9(2) . . . . ? C3 C2 N1 C4 1.2(3) . . . . ? C5 C4 N1 C2 148.1(2) . . . . ? C6 C4 N1 C2 -89.5(2) . . . . ? C7 B1 C1 C2 -61.97(17) . . . . ? C7 B1 C13 C14 -18.5(2) . . . . ? C7 B1 C13 C18 168.58(15) . . . . ? C7 B1 C19 C20 59.40(19) . . . . ? C7 B1 C19 C24 -120.96(17) . . . . ? C13 B1 C1 C2 63.89(19) . . . . ? C13 B1 C7 C8 -42.4(2) . . . . ? C13 B1 C7 C12 146.80(16) . . . . ? C13 B1 C19 C20 -65.08(18) . . . . ? C13 B1 C19 C24 114.56(18) . . . . ? C19 B1 C1 C2 179.42(14) . . . . ? C19 B1 C7 C8 -159.66(15) . . . . ? C19 B1 C7 C12 29.5(2) . . . . ? C19 B1 C13 C14 102.80(19) . . . . ? C19 B1 C13 C18 -70.15(19) . . . . ? B1 C1 C2 N1 97.18(19) . . . . ? B1 C1 C2 C3 -81.7(2) . . . . ? C26 C25 N2 C28 -170.11(16) . . . . ? C27 C25 N2 C28 67.9(2) . . . . ? C29 C28 N2 C25 -166.78(16) . . . . ? C30 C28 N2 C25 70.7(2) . . . . ? _shelx_SHELXL_version_number '2014/7' _iucr_refine_instructions_results ; TITL 16srv383 CELL 0.71073 11.8076 11.9474 13.6967 93.2644 99.1514 99.9594 ZERR 2 0.0011 0.0011 0.0013 0.0038 0.0037 0.0037 LATT 1 SFAC C H B Cl F N UNIT 72 70 2 2 30 4 EQIV $1 1+X,+Y,+Z EQIV $2 1-X,1-Y,1-Z L.S. 9 PLAN 5 SIZE 0.15 0.36 0.4 TEMP -153.15 HTAB N1 Cl1 HTAB N2 Cl1_$1 HTAB N2 Cl1_$2 CONF C1 B1 C7 C12 CONF C19 B1 C7 C12 CONF C13 B1 C7 C12 CONF C1 B1 C7 C8 CONF C19 B1 C7 C8 CONF C13 B1 C7 C8 CONF C7 B1 C19 C24 CONF C1 B1 C19 C24 CONF C13 B1 C19 C24 CONF C7 B1 C19 C20 CONF C1 B1 C19 C20 CONF C13 B1 C19 C20 CONF C7 B1 C13 C14 CONF C1 B1 C13 C14 CONF C19 B1 C13 C14 CONF C7 B1 C13 C18 CONF C1 B1 C13 C18 CONF C19 B1 C13 C18 CONF C7 B1 C1 C2 CONF C19 B1 C1 C2 CONF C13 B1 C1 C2 CONF B1 C1 C2 N1 CONF B1 C1 C2 C3 CONF C1 C2 N1 C4 CONF C3 C2 N1 C4 CONF C5 C4 N1 C2 CONF C6 C4 N1 C2 CONF C27 C25 N2 C28 CONF C26 C25 N2 C28 CONF C30 C28 N2 C25 CONF C29 C28 N2 C25 BOND $h fmap 2 acta OMIT -2 58 OMIT -1 0 1 WGHT 0.045 1 FVAR 0.18046 REM REM REM Cl1 4 0.14418 0.51199 0.64877 11.00000 0.02185 0.02473 0.02312 = 0.00741 -0.00392 0.00378 F1 5 0.49878 0.40067 0.87875 11.00000 0.03382 0.02603 0.01872 = 0.00684 -0.00333 0.00736 F2 5 0.58527 0.61996 0.87330 11.00000 0.05034 0.02756 0.03313 = 0.00101 -0.01742 -0.00492 F3 5 0.55049 0.72345 0.70273 11.00000 0.05196 0.02051 0.04645 = 0.01089 -0.01045 -0.00928 F4 5 0.42806 0.59896 0.53463 11.00000 0.03594 0.02440 0.02737 = 0.01499 0.00073 0.00348 F5 5 0.34961 0.37881 0.53426 11.00000 0.02780 0.02125 0.01828 = 0.00490 -0.00201 0.00439 F6 5 0.63476 0.29124 0.79760 11.00000 0.02072 0.03412 0.03368 = 0.01260 0.00212 0.00706 F7 5 0.74831 0.15888 0.90576 11.00000 0.02983 0.05833 0.03477 = 0.01263 0.00157 0.02557 F8 5 0.63916 -0.04838 0.94712 11.00000 0.06231 0.05342 0.03732 = 0.02660 0.01463 0.04366 F9 5 0.40656 -0.11880 0.87533 11.00000 0.06583 0.02350 0.04477 = 0.01791 0.01694 0.01576 F10 5 0.28794 0.01302 0.76821 11.00000 0.03590 0.02100 0.03569 = 0.00722 0.00233 0.00117 F11 5 0.55624 0.21851 0.59964 11.00000 0.02169 0.03826 0.02944 = 0.01073 0.00725 0.00871 F12 5 0.54505 0.11347 0.42090 11.00000 0.04769 0.04626 0.03412 = 0.01535 0.02397 0.02785 F13 5 0.33609 0.00244 0.31614 11.00000 0.07369 0.03981 0.02339 = -0.00383 0.01365 0.02128 F14 5 0.13867 0.00064 0.39666 11.00000 0.04959 0.03185 0.02797 = -0.00565 -0.00227 -0.00281 F15 5 0.14696 0.10139 0.57347 11.00000 0.02377 0.02843 0.02453 = 0.00165 0.00345 0.00090 N1 6 0.23766 0.40812 0.84628 11.00000 0.02921 0.02617 0.01658 = 0.00387 0.00186 0.01252 C1 1 0.23994 0.24300 0.74196 11.00000 0.02003 0.01685 0.01776 = 0.00501 0.00446 0.00314 C2 1 0.24832 0.30219 0.83974 11.00000 0.01885 0.02433 0.02228 = 0.00581 0.00464 0.00654 C3 1 0.27116 0.24092 0.93054 11.00000 0.04679 0.02784 0.02209 = 0.00848 0.00822 0.01376 C4 1 0.24740 0.48402 0.93765 11.00000 0.05267 0.03530 0.01802 = -0.00043 0.00287 0.02347 C5 1 0.29651 0.60464 0.91902 11.00000 0.05121 0.03303 0.03598 = -0.00958 -0.00058 0.01361 C6 1 0.12811 0.47465 0.96748 11.00000 0.08068 0.05095 0.05338 = 0.00524 0.04087 0.02596 C7 1 0.42853 0.37315 0.70481 11.00000 0.01458 0.01874 0.02024 = 0.00596 0.00219 0.00532 C8 1 0.48563 0.44345 0.78842 11.00000 0.02077 0.02357 0.01986 = 0.00860 -0.00109 0.00579 C9 1 0.52876 0.55815 0.78848 11.00000 0.02560 0.02421 0.02572 = 0.00040 -0.00791 -0.00046 C10 1 0.51146 0.61116 0.70252 11.00000 0.02551 0.01813 0.03521 = 0.00852 -0.00193 -0.00185 C11 1 0.45060 0.54780 0.61844 11.00000 0.02127 0.02304 0.02510 = 0.01191 0.00143 0.00558 C12 1 0.41102 0.43252 0.62061 11.00000 0.01529 0.01960 0.01843 = 0.00342 0.00078 0.00296 C13 1 0.45099 0.16386 0.78046 11.00000 0.02607 0.02027 0.01483 = 0.00511 0.00455 0.00991 C14 1 0.57005 0.19246 0.81701 11.00000 0.02684 0.02653 0.01804 = 0.00727 0.00582 0.01192 C15 1 0.63328 0.12383 0.87297 11.00000 0.02888 0.04030 0.01823 = 0.00600 0.00500 0.02084 C16 1 0.57867 0.01932 0.89347 11.00000 0.04543 0.03661 0.02003 = 0.01310 0.01173 0.03026 C17 1 0.46191 -0.01607 0.85704 11.00000 0.04784 0.02059 0.02490 = 0.00962 0.01560 0.01497 C18 1 0.40225 0.05569 0.80204 11.00000 0.03234 0.02250 0.01831 = 0.00323 0.00543 0.00902 C19 1 0.35284 0.16822 0.59696 11.00000 0.02442 0.01468 0.01821 = 0.00775 0.00402 0.00720 C20 1 0.44998 0.16505 0.55172 11.00000 0.02722 0.01976 0.02307 = 0.00934 0.00475 0.00876 C21 1 0.44693 0.11171 0.45945 11.00000 0.03758 0.02626 0.02622 = 0.01397 0.01543 0.01904 C22 1 0.34217 0.05588 0.40613 11.00000 0.05128 0.02225 0.02074 = 0.00544 0.01037 0.01536 C23 1 0.24310 0.05495 0.44686 11.00000 0.03907 0.01770 0.02093 = 0.00296 0.00039 0.00343 C24 1 0.25004 0.10944 0.54025 11.00000 0.02718 0.01637 0.02138 = 0.00692 0.00628 0.00612 B1 3 0.37086 0.23781 0.70788 11.00000 0.01893 0.01642 0.01588 = 0.00514 0.00296 0.00461 H1 2 0.21843 0.44094 0.78752 11.00000 0.03933 H1a 2 0.20020 0.17150 0.74317 11.00000 0.02129 H1b 2 0.20055 0.28105 0.69204 11.00000 0.01764 H3a 2 0.24556 0.16274 0.91481 11.00000 0.04788 H3b 2 0.23168 0.26385 0.98307 11.00000 0.06048 H3c 2 0.35272 0.25301 0.95696 11.00000 0.07396 H4 2 0.30138 0.45760 0.98822 11.00000 0.04763 H5a 2 0.24916 0.62844 0.86140 11.00000 0.04356 H5b 2 0.29542 0.65314 0.97883 11.00000 0.06373 H5c 2 0.37748 0.61075 0.90580 11.00000 0.07351 H6a 2 0.09643 0.39144 0.97811 11.00000 0.06927 H6b 2 0.07239 0.49662 0.90981 11.00000 0.06041 H6c 2 0.13557 0.52894 1.03036 11.00000 0.08380 N2 6 0.91533 0.34555 0.53832 11.00000 0.01988 0.02117 0.02404 = 0.00658 -0.00183 -0.00011 C25 1 0.83329 0.32765 0.61213 11.00000 0.02166 0.02772 0.03512 = 0.00730 0.00558 -0.00174 C26 1 0.80256 0.44189 0.64041 11.00000 0.02713 0.03510 0.04257 = 0.01028 0.01043 0.00709 C27 1 0.89050 0.27676 0.70215 11.00000 0.05082 0.03720 0.03728 = 0.01762 0.01977 0.01428 C28 1 0.94228 0.24084 0.48664 11.00000 0.03348 0.01986 0.02876 = 0.00707 0.00211 0.00350 C29 1 1.04588 0.27733 0.43587 11.00000 0.03992 0.03014 0.03325 = 0.00808 0.00978 0.01012 C30 1 0.83599 0.18125 0.41381 11.00000 0.04515 0.02729 0.03814 = 0.00138 -0.00271 -0.00234 H2a 2 0.98341 0.38912 0.57129 11.00000 0.02582 H2b 2 0.88863 0.38992 0.49010 11.00000 0.02308 H25 2 0.76411 0.27476 0.57702 11.00000 0.02885 H26a 2 0.77010 0.47906 0.58249 11.00000 0.03566 H26b 2 0.87073 0.49336 0.67722 11.00000 0.03266 H26c 2 0.74491 0.43148 0.68213 11.00000 0.04796 H27a 2 0.90887 0.20294 0.68570 11.00000 0.05383 H27b 2 0.83886 0.27034 0.74772 11.00000 0.05292 H27c 2 0.96688 0.33406 0.73572 11.00000 0.06640 H28 2 0.96284 0.19255 0.54158 11.00000 0.02372 H29a 2 1.11665 0.31776 0.48366 11.00000 0.04473 H29b 2 1.02719 0.33041 0.38540 11.00000 0.04751 H29c 2 1.06459 0.20787 0.40235 11.00000 0.04428 H30a 2 0.81078 0.23080 0.36509 11.00000 0.03440 H30b 2 0.76828 0.15691 0.44608 11.00000 0.03474 H30c 2 0.85311 0.11700 0.37928 11.00000 0.05700 PART 2 C31 1 1.06925 0.83452 0.85324 10.50000 0.04952 AFIX 43 H31 2 1.15070 0.83551 0.86955 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C31A 1 1.05809 0.80917 0.87747 10.50000 0.06033 AFIX 43 H31A 2 1.13726 0.80013 0.89142 10.50000 -1.20000 AFIX 0 PART 0 C32 1 0.98413 0.72837 0.83076 11.00000 0.07252 0.06381 0.05127 = 0.00573 0.00885 0.03847 PART 1 AFIX 43 H32 2 1.00918 0.66196 0.80732 10.50000 -1.20000 AFIX 0 PART 0 PART 2 AFIX 43 H32a 2 1.00898 0.65690 0.82869 10.50000 -1.20000 AFIX 0 PART 0 C33 1 0.86746 0.73361 0.81265 11.00000 0.05525 0.05626 0.05655 = -0.00706 0.01332 0.00816 AFIX 43 H33 2 0.81170 0.66622 0.78972 11.00000 -1.20000 AFIX 0 C34 1 0.83123 0.83304 0.82700 11.00000 0.03860 0.06107 0.04984 = 0.00853 0.01436 0.01633 PART 1 AFIX 43 H34 2 0.75526 0.84305 0.79848 10.50000 -1.20000 AFIX 0 PART 0 PART 2 AFIX 43 H34a 2 0.75210 0.83335 0.83254 10.50000 -1.20000 AFIX 0 C35 1 0.90602 0.93037 0.83337 10.50000 0.04696 AFIX 43 H35 2 0.87858 1.00025 0.82708 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C35A 1 0.91367 0.92439 0.88811 10.50000 0.05419 AFIX 43 H35A 2 0.88872 0.99052 0.91230 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C36 1 1.02547 0.92960 0.84942 10.50000 0.06055 AFIX 43 H36 2 1.07810 1.00060 0.85804 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C36A 1 1.02947 0.91298 0.91035 10.50000 0.06371 AFIX 43 H36A 2 1.08726 0.97272 0.94632 10.50000 -1.20000 AFIX 0 HKLF 4 END ;