# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name "Professor Dermot O'Hare" _publ_contact_author_address ;Inorganic Chemistry Laboratory University of Oxford South Parks Road Oxford OXON OX1 3QR ; _publ_contact_author_email dermot.ohare@chem.ox.ac.uk _publ_contact_author_phone '01865 272686' loop_ _publ_author_name _publ_author_address D.O'Hare ;Inorganic Chemistry Laboratory University of Oxford South Parks Road Oxford OXON OX1 3QR ; S.C.Binding ;Chemistry Research Laboratory University of Oxford 12 Mansfield Road Oxford OXON OX1 3TA ; H.Zaher ;Chemistry Research Laboratory University of Oxford 12 Mansfield Road Oxford OXON OX1 3TA ; F.M.Chadwick ;Chemistry Research Laboratory University of Oxford 12 Mansfield Road Oxford OXON OX1 3TA ; #------------------------------------------------------------------------------- data_PBB _database_code_depnum_ccdc_archive 'CCDC 866505' #TrackingRef '- 033fmc11 - final.cif' #------------------------------------------------------------------------------- _refine_special_details ; Examination using ROTAX showed that the structure was a non-merhodral twin due to a 180.0 degree rotation about the 1. 0. 0. direct lattice direction: [ 1.000 0.000 0.000] [ 0.531 -1.000 0.000] [ 0.000 0.000 -1.000] Refinement of the twin scale factor by full matrix least squares demonstrated that this component was 20.9(2)%. ; _audit_creation_date 12-03-12 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 033fmc11 _chemical_name_systematic tris(2,2,2nonafluorobiphenyl)borane _chemical_melting_point 'not measured' _cell_length_a 10.4698(3) _cell_length_b 16.4472(5) _cell_length_c 20.0203(6) _cell_angle_alpha 77.4208(15) _cell_angle_beta 90.0050(15) _cell_angle_gamma 80.2753(16) _cell_volume 3313.93(17) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C36 B1 F27 # Dc = 1.92 Fooo = 1856.00 Mu = 2.19 M = 1912.31 # Found Formula = C36 B1 F27 # Dc = 1.92 FOOO = 1856.00 Mu = 2.19 M = 1912.30 _chemical_formula_sum 'C36 B1 F27' _chemical_formula_moiety 'C36 B1 F27' _chemical_compound_source SYN _chemical_formula_weight 956.15 _cell_measurement_reflns_used 11149 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_min 0.150 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_max 0.200 _exptl_crystal_density_diffrn 1.916 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1856 _exptl_absorpt_coefficient_mu 0.219 # Sheldrick geometric approximatio 0.96 0.97 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 0.97 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 36059 _reflns_number_total 14572 _diffrn_reflns_av_R_equivalents 0.049 # Number of reflections without Friedels Law is 22620 # Number of reflections with Friedels Law is 14572 # Theoretical number of reflections is about 12032 _diffrn_reflns_theta_min 5.113 _diffrn_reflns_theta_max 27.526 _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 25.048 _diffrn_measured_fraction_theta_full 0.964 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min -20 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 2.79 _oxford_diffrn_Wilson_scale 4.49 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.57 _refine_diff_density_max 0.66 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 11131 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1154 _oxford_refine_ls_R_factor_ref 0.1035 _refine_ls_wR_factor_ref 0.2482 _refine_ls_goodness_of_fit_ref 0.9663 _refine_ls_shift/su_max 0.0002307 _refine_ls_shift/su_mean 0.0000175 # The values computed from all data _oxford_reflns_number_all 11136 _refine_ls_R_factor_all 0.1036 _refine_ls_wR_factor_all 0.2484 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8802 _refine_ls_R_factor_gt 0.0868 _refine_ls_wR_factor_gt 0.2264 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 154. 257. 158. 66.7 16.6 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens F1201 F 0.9032(4) 0.9458(2) 0.25031(18) 0.0423 1.0000 Uani . . . . . . F2 F 1.2211(3) 1.1575(2) 0.12901(18) 0.0395 1.0000 Uani . . . . . . F3 F 0.8037(3) 0.8461(2) 0.36891(18) 0.0373 1.0000 Uani . . . . . . F4 F 0.8487(4) 1.1105(2) 0.25365(18) 0.0407 1.0000 Uani . . . . . . F5 F 0.3709(4) 1.0566(2) 0.24775(18) 0.0392 1.0000 Uani . . . . . . F6 F 0.4049(4) 0.8910(2) 0.24519(17) 0.0373 1.0000 Uani . . . . . . F7 F 0.9305(4) 1.0631(3) -0.05396(19) 0.0446 1.0000 Uani . . . . . . F8 F 0.4634(4) 0.9383(2) 0.55460(18) 0.0416 1.0000 Uani . . . . . . F9 F 0.7522(4) 1.0957(3) 0.13045(17) 0.0494 1.0000 Uani . . . . . . F10 F 0.5340(4) 1.3403(3) -0.1136(2) 0.0516 1.0000 Uani . . . . . . F11 F 0.7676(3) 1.0113(2) 0.37118(18) 0.0373 1.0000 Uani . . . . . . F12 F 0.3038(4) 0.8996(3) 0.36827(17) 0.0485 1.0000 Uani . . . . . . F13 F 1.0728(4) 1.3147(2) 0.0477(2) 0.0454 1.0000 Uani . . . . . . F14 F 1.1190(4) 0.8843(2) 0.19157(18) 0.0419 1.0000 Uani . . . . . . F15 F 0.5527(4) 1.1185(2) 0.30695(18) 0.0410 1.0000 Uani . . . . . . F16 F 1.2739(4) 0.9916(2) 0.12626(17) 0.0401 1.0000 Uani . . . . . . F17 F 0.4982(4) 0.5760(2) 0.35652(18) 0.0428 1.0000 Uani . . . . . . F18 F 0.2243(4) 0.6657(3) 0.6143(2) 0.0532 1.0000 Uani . . . . . . F19 F 1.1576(4) 1.1933(3) 0.2854(2) 0.0575 1.0000 Uani . . . . . . F20 F 0.3146(4) 0.8137(2) 0.60898(16) 0.0364 1.0000 Uani . . . . . . F21 F 0.7424(4) 0.6906(2) 0.45012(19) 0.0415 1.0000 Uani . . . . . . F22 F 0.7141(4) 1.1939(2) -0.10917(16) 0.0396 1.0000 Uani . . . . . . F23 F 0.7572(5) 0.8092(2) 0.2122(2) 0.0521 1.0000 Uani . . . . . . F24 F 0.7179(4) 0.8942(3) 0.5815(2) 0.0518 1.0000 Uani . . . . . . F25 F 0.3799(4) 1.0768(3) 0.0097(2) 0.0479 1.0000 Uani . . . . . . F26 F 1.2300(4) 1.2387(3) -0.0319(2) 0.0546 1.0000 Uani . . . . . . F27 F 0.6490(4) 1.2374(2) 0.19429(19) 0.0462 1.0000 Uani . . . . . . F28 F 0.0555(4) 0.8567(3) 0.60717(18) 0.0446 1.0000 Uani . . . . . . F29 F 1.1621(4) 1.1088(3) -0.0817(2) 0.0536 1.0000 Uani . . . . . . F30 F 0.8407(4) 1.4309(2) 0.01412(19) 0.0445 1.0000 Uani . . . . . . F31 F 0.5181(5) 1.0506(3) 0.1294(2) 0.0605 1.0000 Uani . . . . . . F32 F 0.8575(4) 0.7654(3) 0.5314(2) 0.0490 1.0000 Uani . . . . . . F33 F -0.0807(4) 0.9253(3) 0.4867(2) 0.0472 1.0000 Uani . . . . . . F34 F 0.7668(4) 1.4266(2) 0.1455(2) 0.0454 1.0000 Uani . . . . . . F35 F 0.4767(4) 1.1512(3) -0.10952(18) 0.0489 1.0000 Uani . . . . . . F36 F 0.2735(4) 0.7540(3) 0.3067(2) 0.0533 1.0000 Uani . . . . . . F37 F 0.0457(4) 0.9445(3) 0.3681(2) 0.0565 1.0000 Uani . . . . . . F38 F 0.6364(5) 0.5424(2) 0.2526(2) 0.0580 1.0000 Uani . . . . . . F39 F 0.4185(4) 1.4421(3) -0.0375(3) 0.0590 1.0000 Uani . . . . . . F40 F 0.5831(4) 0.5717(2) 0.49086(19) 0.0425 1.0000 Uani . . . . . . B41 B 0.8265(7) 1.2765(4) 0.0907(4) 0.0334 1.0000 Uani . . . . . . C42 C 0.2519(7) 0.7054(4) 0.3668(4) 0.0437 1.0000 Uani . . . . . . F43 F 0.7382(4) 0.5469(3) 0.6030(2) 0.0591 1.0000 Uani . . . . . . F44 F 1.0952(5) 1.3454(3) 0.3166(2) 0.0656 1.0000 Uani . . . . . . F45 F 0.1750(5) 0.5523(3) 0.5461(2) 0.0620 1.0000 Uani . . . . . . F46 F 0.9689(5) 1.4747(3) -0.1003(2) 0.0683 1.0000 Uani . . . . . . C47 C 0.4640(7) 1.3124(5) 0.1330(4) 0.0488 1.0000 Uani . . . . . . C48 C 0.3186(6) 0.8546(3) 0.4888(3) 0.0297 1.0000 Uani . . . . . . C49 C 0.8626(7) 1.4413(5) -0.1025(4) 0.0512 1.0000 Uani . . . . . . F50 F 0.3782(6) 0.6371(3) 0.7264(2) 0.0723 1.0000 Uani . . . . . . F51 F 0.7732(5) 0.6574(3) 0.1814(2) 0.0675 1.0000 Uani . . . . . . C52 C 0.1184(7) 0.8663(4) 0.5496(3) 0.0363 1.0000 Uani . . . . . . F53 F 0.8943(5) 1.4605(3) 0.2478(2) 0.0557 1.0000 Uani . . . . . . F54 F 0.3931(4) 1.2890(3) 0.1866(3) 0.0628 1.0000 Uani . . . . . . F55 F 0.0071(5) 0.5870(4) 0.4388(3) 0.0825 1.0000 Uani . . . . . . C56 C 0.4941(6) 0.9198(4) 0.2776(3) 0.0299 1.0000 Uani . . . . . . C57 C 0.2000(7) 0.6062(4) 0.4883(4) 0.0483 1.0000 Uani . . . . . . C58 C 0.9111(6) 1.2332(4) 0.0391(3) 0.0311 1.0000 Uani . . . . . . C59 C 0.4946(6) 1.1023(4) 0.0092(3) 0.0374 1.0000 Uani . . . . . . C60 C 0.5291(6) 0.8732(4) 0.5289(3) 0.0339 1.0000 Uani . . . . . . F61 F 0.6352(6) 0.5802(3) 0.7218(2) 0.0759 1.0000 Uani . . . . . . F62 F 0.2789(4) 1.3930(3) 0.0700(3) 0.0635 1.0000 Uani . . . . . . C63 C 1.0898(6) 0.9668(4) 0.1896(3) 0.0375 1.0000 Uani . . . . . . C64 C 0.6198(6) 0.7733(4) 0.3030(3) 0.0323 1.0000 Uani . . . . . . C65 C 0.3130(6) 0.6400(3) 0.4846(3) 0.0329 1.0000 Uani . . . . . . C66 C 0.7074(9) 1.3960(5) -0.1670(4) 0.0576 1.0000 Uani . . . . . . C67 C 0.6124(6) 1.3571(4) 0.0186(3) 0.0374 1.0000 Uani . . . . . . C68 C 0.9536(6) 1.0827(4) 0.2212(3) 0.0324 1.0000 Uani . . . . . . C69 C 1.1386(6) 1.1067(4) 0.1591(3) 0.0320 1.0000 Uani . . . . . . C70 C 1.0314(6) 1.2535(4) 0.0236(3) 0.0337 1.0000 Uani . . . . . . C71 C 0.4800(7) 1.3874(4) 0.0182(4) 0.0442 1.0000 Uani . . . . . . C72 C 0.5349(6) 0.7697(4) 0.4599(3) 0.0304 1.0000 Uani . . . . . . C73 C 0.9812(6) 0.9980(4) 0.2211(3) 0.0323 1.0000 Uani . . . . . . C74 C 0.8713(6) 1.1712(4) 0.0083(3) 0.0331 1.0000 Uani . . . . . . C75 C 0.2499(6) 0.8455(4) 0.5489(3) 0.0297 1.0000 Uani . . . . . . C76 C 1.0309(6) 1.1394(4) 0.1892(3) 0.0334 1.0000 Uani . . . . . . C77 C 0.6930(7) 0.7520(4) 0.2501(3) 0.0401 1.0000 Uani . . . . . . C78 C 0.6861(6) 1.1102(4) 0.0701(3) 0.0348 1.0000 Uani . . . . . . C79 C 0.6651(6) 1.1601(4) -0.0496(3) 0.0330 1.0000 Uani . . . . . . C80 C 0.0470(6) 0.9004(4) 0.4871(3) 0.0338 1.0000 Uani . . . . . . C81 C 0.5453(6) 1.1385(4) -0.0508(3) 0.0347 1.0000 Uani . . . . . . C82 C 0.3429(6) 0.6910(4) 0.4218(3) 0.0352 1.0000 Uani . . . . . . C83 C 0.2442(6) 0.8870(4) 0.4286(3) 0.0351 1.0000 Uani . . . . . . C84 C 0.9623(6) 1.1272(4) -0.0291(3) 0.0362 1.0000 Uani . . . . . . F85 F 0.8810(6) 1.4526(4) -0.2216(3) 0.0817 1.0000 Uani . . . . . . C86 C 0.6789(6) 0.9815(4) 0.3400(3) 0.0302 1.0000 Uani . . . . . . F87 F 0.0547(5) 0.6896(4) 0.3190(3) 0.0772 1.0000 Uani . . . . . . F88 F 0.6636(6) 1.3847(3) -0.2271(2) 0.0704 1.0000 Uani . . . . . . C89 C 0.7307(6) 0.7895(4) 0.5176(3) 0.0378 1.0000 Uani . . . . . . C90 C 0.9977(6) 1.2301(4) 0.1955(3) 0.0348 1.0000 Uani . . . . . . C91 C 0.7397(6) 1.1482(4) 0.0105(3) 0.0304 1.0000 Uani . . . . . . C92 C 1.1174(6) 1.2154(5) -0.0184(3) 0.0404 1.0000 Uani . . . . . . C93 C 0.6954(6) 0.8968(4) 0.3396(3) 0.0319 1.0000 Uani . . . . . . C94 C 0.3985(7) 0.6213(4) 0.5473(3) 0.0370 1.0000 Uani . . . . . . C95 C 0.5611(7) 0.6362(4) 0.3230(3) 0.0358 1.0000 Uani . . . . . . C96 C 0.1389(8) 0.6733(5) 0.3734(4) 0.0523 1.0000 Uani . . . . . . C97 C 1.0308(7) 1.3276(5) 0.2651(4) 0.0490 1.0000 Uani . . . . . . C98 C 1.1693(6) 1.0215(4) 0.1574(3) 0.0328 1.0000 Uani . . . . . . C99 C 0.4769(6) 1.0049(4) 0.2767(3) 0.0324 1.0000 Uani . . . . . . C100 C 0.8971(6) 1.2899(4) 0.1569(3) 0.0327 1.0000 Uani . . . . . . C101 C 0.5506(6) 0.7130(4) 0.3427(3) 0.0312 1.0000 Uani . . . . . . C102 C 0.4625(6) 0.8333(3) 0.4918(3) 0.0298 1.0000 Uani . . . . . . C103 C 0.5702(6) 1.0358(4) 0.3077(3) 0.0300 1.0000 Uani . . . . . . C104 C 0.5961(7) 1.2867(4) 0.1346(3) 0.0391 1.0000 Uani . . . . . . C105 C 0.6747(6) 1.3072(4) 0.0804(3) 0.0351 1.0000 Uani . . . . . . C106 C 0.6673(6) 0.7511(4) 0.4754(3) 0.0337 1.0000 Uani . . . . . . C107 C 0.8645(6) 1.3653(4) 0.1779(3) 0.0378 1.0000 Uani . . . . . . C108 C 0.6030(6) 0.8627(3) 0.3088(3) 0.0293 1.0000 Uani . . . . . . C109 C 0.5300(7) 0.5908(4) 0.5483(3) 0.0381 1.0000 Uani . . . . . . C110 C 0.1126(7) 0.9114(4) 0.4272(3) 0.0379 1.0000 Uani . . . . . . C111 C 0.6591(7) 0.8542(4) 0.5434(3) 0.0400 1.0000 Uani . . . . . . B112 B 0.4741(7) 0.7268(4) 0.4083(3) 0.0305 1.0000 Uani . . . . . . C113 C 0.5661(6) 1.0864(4) 0.0714(3) 0.0369 1.0000 Uani . . . . . . C114 C 0.6824(7) 1.3837(4) -0.0450(3) 0.0401 1.0000 Uani . . . . . . C115 C 0.7957(7) 1.4181(4) -0.0449(4) 0.0419 1.0000 Uani . . . . . . C116 C 1.0627(7) 1.2509(4) 0.2473(3) 0.0414 1.0000 Uani . . . . . . C127 C 0.6118(7) 0.5777(4) 0.6046(4) 0.0446 1.0000 Uani . . . . . . C131 C 0.6338(7) 0.6172(4) 0.2686(3) 0.0407 1.0000 Uani . . . . . . C119 C 0.9290(7) 1.3866(4) 0.2299(3) 0.0437 1.0000 Uani . . . . . . C120 C 1.0807(7) 1.1488(4) -0.0431(3) 0.0400 1.0000 Uani . . . . . . C117 C 0.4296(9) 0.6221(4) 0.6686(3) 0.0497 1.0000 Uani . . . . . . C118 C 0.3502(8) 0.6364(4) 0.6102(3) 0.0447 1.0000 Uani . . . . . . C121 C 0.4055(6) 1.3651(4) 0.0735(4) 0.0461 1.0000 Uani . . . . . . C122 C 0.7029(8) 0.6740(5) 0.2331(3) 0.0464 1.0000 Uani . . . . . . C125 C 0.6412(7) 1.3747(4) -0.1082(4) 0.0450 1.0000 Uani . . . . . . C132 C 0.5600(9) 0.5936(5) 0.6668(4) 0.0544 1.0000 Uani . . . . . . C129 C 0.1136(8) 0.6218(5) 0.4332(4) 0.0529 1.0000 Uani . . . . . . C130 C 0.8172(9) 1.4303(6) -0.1642(4) 0.0592 1.0000 Uani . . . . . . 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 F1201 0.045(2) 0.045(2) 0.0395(19) -0.0080(16) 0.0145(17) -0.0181(18) F2 0.0315(19) 0.046(2) 0.0387(19) 0.0006(15) 0.0022(15) -0.0135(16) F3 0.0307(18) 0.0385(18) 0.0397(18) -0.0013(14) -0.0001(15) -0.0065(15) F4 0.036(2) 0.048(2) 0.0376(19) -0.0090(16) 0.0105(16) -0.0075(16) F5 0.0360(19) 0.0386(19) 0.0390(19) -0.0050(15) -0.0078(16) 0.0002(16) F6 0.039(2) 0.0429(19) 0.0337(18) -0.0124(15) -0.0026(15) -0.0127(16) F7 0.044(2) 0.056(2) 0.0371(19) -0.0225(17) -0.0040(17) -0.0019(18) F8 0.050(2) 0.045(2) 0.0382(19) -0.0198(16) 0.0148(17) -0.0186(18) F9 0.048(2) 0.077(3) 0.0237(17) -0.0063(17) -0.0040(16) -0.019(2) F10 0.052(2) 0.047(2) 0.056(2) -0.0092(18) -0.0189(19) -0.0109(19) F11 0.0346(19) 0.0375(18) 0.0407(19) -0.0071(15) -0.0050(15) -0.0108(15) F12 0.044(2) 0.073(3) 0.0248(17) -0.0042(17) 0.0066(16) -0.009(2) F13 0.036(2) 0.049(2) 0.051(2) -0.0052(17) -0.0025(17) -0.0123(17) F14 0.052(2) 0.0374(19) 0.0363(19) -0.0071(15) 0.0068(17) -0.0081(17) F15 0.054(2) 0.0301(18) 0.0387(19) -0.0049(14) -0.0045(17) -0.0094(16) F16 0.0344(19) 0.051(2) 0.0342(18) -0.0106(15) 0.0052(15) -0.0043(17) F17 0.058(2) 0.0322(18) 0.042(2) -0.0099(15) 0.0150(18) -0.0146(17) F18 0.060(3) 0.043(2) 0.061(2) -0.0166(18) 0.030(2) -0.0154(19) F19 0.057(3) 0.063(3) 0.051(2) -0.019(2) -0.025(2) 0.004(2) F20 0.044(2) 0.0424(19) 0.0236(16) -0.0057(14) 0.0013(15) -0.0130(16) F21 0.0353(19) 0.0400(19) 0.046(2) -0.0082(16) 0.0021(16) 0.0010(16) F22 0.0369(19) 0.053(2) 0.0260(17) -0.0022(15) 0.0028(15) -0.0070(17) F23 0.067(3) 0.046(2) 0.046(2) -0.0086(17) 0.027(2) -0.019(2) F24 0.049(2) 0.075(3) 0.040(2) -0.0212(19) -0.0004(18) -0.022(2) F25 0.035(2) 0.057(2) 0.053(2) -0.0086(18) -0.0038(18) -0.0185(18) F26 0.035(2) 0.071(3) 0.055(2) -0.001(2) 0.0090(18) -0.014(2) F27 0.048(2) 0.050(2) 0.038(2) -0.0042(16) 0.0069(17) -0.0095(18) F28 0.043(2) 0.061(2) 0.0339(18) -0.0145(16) 0.0155(16) -0.0160(18) F29 0.042(2) 0.082(3) 0.038(2) -0.022(2) 0.0089(18) -0.001(2) F30 0.040(2) 0.049(2) 0.045(2) -0.0080(16) -0.0095(17) -0.0123(17) F31 0.057(3) 0.091(3) 0.032(2) 0.006(2) 0.0014(19) -0.036(2) F32 0.032(2) 0.057(2) 0.055(2) -0.0050(18) -0.0070(17) -0.0083(18) F33 0.034(2) 0.055(2) 0.050(2) -0.0100(18) 0.0042(17) -0.0032(18) F34 0.048(2) 0.0368(19) 0.050(2) -0.0134(16) -0.0009(18) 0.0022(17) F35 0.039(2) 0.075(3) 0.0332(19) -0.0130(18) -0.0097(16) -0.010(2) F36 0.052(2) 0.066(3) 0.040(2) -0.0046(18) -0.0088(18) -0.014(2) F37 0.041(2) 0.083(3) 0.037(2) -0.0007(19) -0.0056(18) -0.004(2) F38 0.087(3) 0.038(2) 0.058(2) -0.0249(18) 0.026(2) -0.018(2) F39 0.043(2) 0.044(2) 0.083(3) -0.009(2) -0.025(2) 0.0037(18) F40 0.046(2) 0.0361(18) 0.045(2) -0.0086(15) 0.0126(17) -0.0062(16) B41 0.037(4) 0.028(3) 0.036(4) -0.004(3) 0.003(3) -0.011(3) C42 0.043(4) 0.042(4) 0.047(4) -0.009(3) 0.007(3) -0.012(3) F43 0.054(3) 0.059(3) 0.060(3) -0.011(2) -0.005(2) 0.000(2) F44 0.076(3) 0.072(3) 0.057(3) -0.034(2) -0.022(2) -0.010(2) F45 0.068(3) 0.052(2) 0.074(3) -0.015(2) 0.032(2) -0.032(2) F46 0.058(3) 0.087(3) 0.063(3) -0.003(2) 0.002(2) -0.039(3) C47 0.036(4) 0.054(4) 0.063(5) -0.022(4) 0.006(3) -0.013(3) C48 0.035(3) 0.028(3) 0.029(3) -0.010(2) 0.010(2) -0.010(2) C49 0.046(4) 0.048(4) 0.057(4) -0.003(3) -0.006(3) -0.011(3) F50 0.114(4) 0.066(3) 0.043(2) -0.016(2) 0.029(3) -0.027(3) F51 0.091(4) 0.060(3) 0.058(3) -0.025(2) 0.043(3) -0.017(3) C52 0.044(4) 0.037(3) 0.031(3) -0.009(2) 0.005(3) -0.014(3) F53 0.062(3) 0.044(2) 0.068(3) -0.028(2) 0.007(2) -0.010(2) F54 0.048(2) 0.066(3) 0.080(3) -0.023(2) 0.023(2) -0.016(2) F55 0.050(3) 0.098(4) 0.120(5) -0.043(3) 0.020(3) -0.045(3) C56 0.031(3) 0.031(3) 0.029(3) -0.005(2) 0.004(2) -0.010(2) C57 0.050(4) 0.036(3) 0.066(5) -0.018(3) 0.020(4) -0.017(3) C58 0.029(3) 0.037(3) 0.022(3) 0.002(2) -0.006(2) -0.002(2) C59 0.029(3) 0.043(3) 0.040(3) -0.011(3) -0.007(3) -0.004(3) C60 0.040(4) 0.035(3) 0.028(3) -0.007(2) 0.007(3) -0.010(3) F61 0.113(4) 0.077(3) 0.035(2) -0.008(2) -0.015(3) -0.014(3) F62 0.030(2) 0.060(3) 0.103(4) -0.027(2) 0.000(2) -0.0027(19) C63 0.037(3) 0.046(4) 0.030(3) -0.007(3) 0.003(3) -0.010(3) C64 0.038(3) 0.029(3) 0.028(3) -0.002(2) 0.008(2) -0.008(3) C65 0.037(3) 0.026(3) 0.039(3) -0.011(2) 0.013(3) -0.007(2) C66 0.073(5) 0.055(4) 0.044(4) -0.007(3) -0.022(4) -0.016(4) C67 0.038(3) 0.036(3) 0.039(3) -0.007(3) -0.005(3) -0.011(3) C68 0.032(3) 0.042(3) 0.021(3) -0.003(2) 0.000(2) -0.002(3) C69 0.030(3) 0.040(3) 0.024(3) -0.002(2) -0.004(2) -0.008(3) C70 0.034(3) 0.039(3) 0.026(3) 0.001(2) -0.004(2) -0.012(3) C71 0.039(4) 0.033(3) 0.060(4) -0.008(3) -0.014(3) -0.006(3) C72 0.032(3) 0.029(3) 0.028(3) -0.002(2) 0.003(2) -0.005(2) C73 0.029(3) 0.042(3) 0.025(3) -0.002(2) 0.004(2) -0.010(3) C74 0.036(3) 0.039(3) 0.022(3) -0.006(2) 0.000(2) -0.002(3) C75 0.040(3) 0.029(3) 0.023(3) -0.008(2) -0.002(2) -0.013(2) C76 0.030(3) 0.040(3) 0.029(3) -0.006(2) -0.006(2) -0.005(3) C77 0.045(4) 0.040(3) 0.037(3) -0.007(3) 0.010(3) -0.015(3) C78 0.040(3) 0.041(3) 0.023(3) -0.005(2) -0.004(3) -0.011(3) C79 0.033(3) 0.035(3) 0.028(3) -0.005(2) -0.001(2) -0.002(3) C80 0.030(3) 0.035(3) 0.037(3) -0.009(2) 0.003(3) -0.007(3) C81 0.036(3) 0.041(3) 0.026(3) -0.014(2) -0.005(2) 0.003(3) C82 0.038(3) 0.034(3) 0.037(3) -0.012(2) 0.010(3) -0.011(3) C83 0.037(3) 0.040(3) 0.029(3) -0.004(2) 0.006(3) -0.011(3) C84 0.035(3) 0.048(3) 0.023(3) -0.007(2) -0.006(2) 0.002(3) F85 0.079(4) 0.115(4) 0.056(3) -0.013(3) 0.004(3) -0.038(3) C86 0.030(3) 0.039(3) 0.024(3) -0.005(2) 0.004(2) -0.014(3) F87 0.053(3) 0.112(4) 0.076(3) -0.026(3) -0.017(2) -0.032(3) F88 0.087(4) 0.088(3) 0.040(2) -0.015(2) -0.014(2) -0.024(3) C89 0.032(3) 0.048(4) 0.030(3) 0.001(3) 0.001(3) -0.011(3) C90 0.030(3) 0.042(3) 0.036(3) -0.013(3) 0.007(3) -0.012(3) C91 0.034(3) 0.031(3) 0.025(3) -0.006(2) 0.001(2) -0.002(2) C92 0.027(3) 0.058(4) 0.030(3) 0.001(3) 0.004(3) -0.003(3) C93 0.029(3) 0.038(3) 0.026(3) -0.003(2) 0.004(2) -0.004(3) C94 0.046(4) 0.025(3) 0.040(3) -0.004(2) 0.017(3) -0.011(3) C95 0.047(4) 0.031(3) 0.033(3) -0.008(2) 0.005(3) -0.013(3) C96 0.042(4) 0.055(4) 0.063(5) -0.018(4) -0.008(3) -0.013(3) C97 0.044(4) 0.062(5) 0.044(4) -0.018(3) -0.006(3) -0.012(3) C98 0.026(3) 0.043(3) 0.026(3) -0.004(2) -0.001(2) -0.002(3) C99 0.030(3) 0.038(3) 0.029(3) -0.008(2) 0.005(2) -0.004(3) C100 0.030(3) 0.037(3) 0.027(3) 0.001(2) 0.001(2) -0.002(2) C101 0.039(3) 0.028(3) 0.027(3) -0.006(2) 0.010(3) -0.005(3) C102 0.035(3) 0.029(3) 0.024(3) -0.001(2) 0.004(2) -0.007(2) C103 0.034(3) 0.029(3) 0.028(3) -0.007(2) 0.003(2) -0.006(2) C104 0.045(4) 0.033(3) 0.040(3) -0.010(3) 0.001(3) -0.009(3) C105 0.036(3) 0.031(3) 0.040(3) -0.012(2) 0.002(3) -0.006(3) C106 0.035(3) 0.031(3) 0.033(3) -0.003(2) 0.008(3) -0.004(3) C107 0.037(3) 0.046(4) 0.032(3) -0.009(3) 0.001(3) -0.011(3) C108 0.034(3) 0.027(3) 0.027(3) -0.004(2) 0.007(2) -0.009(2) C109 0.053(4) 0.034(3) 0.028(3) -0.002(2) 0.012(3) -0.014(3) C110 0.042(4) 0.039(3) 0.031(3) -0.005(3) -0.002(3) -0.006(3) C111 0.046(4) 0.049(4) 0.031(3) -0.008(3) 0.003(3) -0.024(3) B112 0.038(4) 0.023(3) 0.028(3) -0.002(2) 0.008(3) -0.003(3) C113 0.035(3) 0.051(4) 0.024(3) -0.005(3) 0.002(3) -0.009(3) C114 0.040(3) 0.032(3) 0.044(3) 0.000(3) -0.013(3) -0.003(3) C115 0.042(4) 0.034(3) 0.047(4) -0.002(3) -0.014(3) -0.010(3) C116 0.040(4) 0.052(4) 0.030(3) -0.008(3) -0.010(3) -0.003(3) C127 0.052(4) 0.028(3) 0.050(4) -0.003(3) 0.001(3) -0.006(3) C131 0.051(4) 0.031(3) 0.043(3) -0.014(3) 0.010(3) -0.007(3) C119 0.049(4) 0.045(4) 0.043(4) -0.018(3) 0.004(3) -0.014(3) C120 0.035(3) 0.052(4) 0.027(3) -0.003(3) -0.001(3) 0.001(3) C117 0.077(5) 0.043(4) 0.027(3) -0.001(3) 0.011(3) -0.013(4) C118 0.061(5) 0.035(3) 0.041(4) -0.008(3) 0.018(3) -0.016(3) C121 0.029(3) 0.041(4) 0.074(5) -0.022(3) 0.004(3) -0.009(3) C122 0.057(4) 0.049(4) 0.034(3) -0.013(3) 0.017(3) -0.009(3) C125 0.050(4) 0.035(3) 0.048(4) -0.002(3) -0.011(3) -0.010(3) C132 0.084(6) 0.040(4) 0.041(4) -0.007(3) 0.000(4) -0.018(4) C129 0.046(4) 0.058(4) 0.066(5) -0.026(4) 0.016(4) -0.025(4) C130 0.064(5) 0.076(5) 0.035(4) 0.002(3) 0.002(3) -0.024(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.4716(14) loop_ _oxford_twin_element_scale_factors 0.782(2) 0.218(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1201 . C73 . 1.329(7) yes F2 . C69 . 1.354(7) yes F3 . C93 . 1.338(7) yes F4 . C68 . 1.340(7) yes F5 . C99 . 1.325(7) yes F6 . C56 . 1.342(7) yes F7 . C84 . 1.348(7) yes F8 . C60 . 1.370(7) yes F9 . C78 . 1.347(7) yes F10 . C125 . 1.354(8) yes F11 . C86 . 1.335(7) yes F12 . C83 . 1.351(7) yes F13 . C70 . 1.340(7) yes F14 . C63 . 1.331(7) yes F15 . C103 . 1.337(7) yes F16 . C98 . 1.335(7) yes F17 . C95 . 1.340(7) yes F18 . C118 . 1.334(9) yes F19 . C116 . 1.354(8) yes F20 . C75 . 1.337(7) yes F21 . C106 . 1.348(7) yes F22 . C79 . 1.343(7) yes F23 . C77 . 1.347(7) yes F24 . C111 . 1.323(7) yes F25 . C59 . 1.337(7) yes F26 . C92 . 1.311(8) yes F27 . C104 . 1.349(8) yes F28 . C52 . 1.320(7) yes F29 . C120 . 1.337(8) yes F30 . C115 . 1.344(8) yes F31 . C113 . 1.323(7) yes F32 . C89 . 1.331(8) yes F33 . C80 . 1.330(7) yes F34 . C107 . 1.360(8) yes F35 . C81 . 1.335(7) yes F36 . C42 . 1.334(8) yes F37 . C110 . 1.334(7) yes F38 . C131 . 1.334(7) yes F39 . C71 . 1.355(8) yes F40 . C109 . 1.353(7) yes B41 . C58 . 1.571(9) yes B41 . C100 . 1.591(9) yes B41 . C105 . 1.584(9) yes C42 . C82 . 1.411(10) yes C42 . C96 . 1.369(10) yes F43 . C127 . 1.338(9) yes F44 . C97 . 1.341(8) yes F45 . C57 . 1.350(8) yes F46 . C49 . 1.327(9) yes C47 . F54 . 1.330(9) yes C47 . C104 . 1.375(10) yes C47 . C121 . 1.384(11) yes C48 . C75 . 1.395(8) yes C48 . C83 . 1.387(9) yes C48 . C102 . 1.486(8) yes C49 . C115 . 1.365(11) yes C49 . C130 . 1.382(11) yes F50 . C117 . 1.330(8) yes F51 . C122 . 1.319(8) yes C52 . C75 . 1.362(9) yes C52 . C80 . 1.411(9) yes F53 . C119 . 1.333(8) yes F55 . C129 . 1.331(8) yes C56 . C99 . 1.377(8) yes C56 . C108 . 1.397(8) yes C57 . C65 . 1.386(9) yes C57 . C129 . 1.378(12) yes C58 . C70 . 1.375(9) yes C58 . C74 . 1.419(9) yes C59 . C81 . 1.370(9) yes C59 . C113 . 1.403(9) yes C60 . C102 . 1.355(8) yes C60 . C111 . 1.361(10) yes F61 . C132 . 1.310(9) yes F62 . C121 . 1.324(8) yes C63 . C73 . 1.377(9) yes C63 . C98 . 1.386(9) yes C64 . C77 . 1.380(9) yes C64 . C101 . 1.428(8) yes C64 . C108 . 1.482(8) yes C65 . C82 . 1.417(8) yes C65 . C94 . 1.487(9) yes C66 . F88 . 1.349(8) yes C66 . C125 . 1.374(11) yes C66 . C130 . 1.370(12) yes C67 . C71 . 1.391(10) yes C67 . C105 . 1.417(9) yes C67 . C114 . 1.488(10) yes C68 . C73 . 1.375(9) yes C68 . C76 . 1.389(9) yes C69 . C76 . 1.364(9) yes C69 . C98 . 1.390(9) yes C70 . C92 . 1.396(9) yes C71 . C121 . 1.374(11) yes C72 . C102 . 1.448(8) yes C72 . C106 . 1.388(9) yes C72 . B112 . 1.562(9) yes C74 . C84 . 1.412(9) yes C74 . C91 . 1.487(9) yes C76 . C90 . 1.506(9) yes C77 . C122 . 1.386(10) yes C78 . C91 . 1.387(8) yes C78 . C113 . 1.377(9) yes C79 . C81 . 1.362(9) yes C79 . C91 . 1.392(8) yes C80 . C110 . 1.375(9) yes C82 . B112 . 1.584(9) yes C83 . C110 . 1.367(10) yes C84 . C120 . 1.360(10) yes F85 . C130 . 1.342(9) yes C86 . C93 . 1.375(9) yes C86 . C103 . 1.384(9) yes F87 . C96 . 1.351(9) yes C89 . C106 . 1.389(9) yes C89 . C111 . 1.390(10) yes C90 . C100 . 1.412(9) yes C90 . C116 . 1.374(9) yes C92 . C120 . 1.404(10) yes C93 . C108 . 1.401(8) yes C94 . C109 . 1.382(10) yes C94 . C118 . 1.413(9) yes C95 . C101 . 1.392(8) yes C95 . C131 . 1.389(9) yes C96 . C129 . 1.363(11) yes C97 . C116 . 1.374(10) yes C97 . C119 . 1.387(11) yes C99 . C103 . 1.380(9) yes C100 . C107 . 1.383(9) yes C101 . B112 . 1.577(8) yes C104 . C105 . 1.379(9) yes C107 . C119 . 1.380(9) yes C109 . C127 . 1.372(10) yes C114 . C115 . 1.396(9) yes C114 . C125 . 1.384(9) yes C127 . C132 . 1.416(11) yes C131 . C122 . 1.356(10) yes C117 . C118 . 1.388(11) yes C117 . C132 . 1.369(12) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C58 . B41 . C100 . 118.2(5) yes C58 . B41 . C105 . 123.4(5) yes C100 . B41 . C105 . 118.4(5) yes F36 . C42 . C82 . 119.5(6) yes F36 . C42 . C96 . 118.3(7) yes C82 . C42 . C96 . 122.2(6) yes F54 . C47 . C104 . 122.0(7) yes F54 . C47 . C121 . 120.1(7) yes C104 . C47 . C121 . 117.8(7) yes C75 . C48 . C83 . 115.6(6) yes C75 . C48 . C102 . 120.3(5) yes C83 . C48 . C102 . 124.0(5) yes F46 . C49 . C115 . 121.4(7) yes F46 . C49 . C130 . 119.7(7) yes C115 . C49 . C130 . 118.9(7) yes F28 . C52 . C75 . 122.0(6) yes F28 . C52 . C80 . 118.7(6) yes C75 . C52 . C80 . 119.2(6) yes F6 . C56 . C99 . 118.6(5) yes F6 . C56 . C108 . 118.7(5) yes C99 . C56 . C108 . 122.7(5) yes F45 . C57 . C65 . 120.0(7) yes F45 . C57 . C129 . 117.7(6) yes C65 . C57 . C129 . 122.2(7) yes B41 . C58 . C70 . 119.7(6) yes B41 . C58 . C74 . 123.1(5) yes C70 . C58 . C74 . 117.2(6) yes F25 . C59 . C81 . 121.1(5) yes F25 . C59 . C113 . 118.3(6) yes C81 . C59 . C113 . 120.5(6) yes F8 . C60 . C102 . 119.1(6) yes F8 . C60 . C111 . 115.5(5) yes C102 . C60 . C111 . 125.3(6) yes F14 . C63 . C73 . 120.0(6) yes F14 . C63 . C98 . 120.5(6) yes C73 . C63 . C98 . 119.5(6) yes C77 . C64 . C101 . 119.4(5) yes C77 . C64 . C108 . 116.7(5) yes C101 . C64 . C108 . 123.3(5) yes C57 . C65 . C82 . 119.4(6) yes C57 . C65 . C94 . 118.2(6) yes C82 . C65 . C94 . 122.4(5) yes F88 . C66 . C125 . 120.5(7) yes F88 . C66 . C130 . 120.2(8) yes C125 . C66 . C130 . 119.3(7) yes C71 . C67 . C105 . 118.5(6) yes C71 . C67 . C114 . 117.9(6) yes C105 . C67 . C114 . 123.5(6) yes F4 . C68 . C73 . 118.3(5) yes F4 . C68 . C76 . 119.7(5) yes C73 . C68 . C76 . 122.1(6) yes F2 . C69 . C76 . 120.2(5) yes F2 . C69 . C98 . 117.0(5) yes C76 . C69 . C98 . 122.8(6) yes F13 . C70 . C58 . 120.6(6) yes F13 . C70 . C92 . 115.0(5) yes C58 . C70 . C92 . 124.4(6) yes F39 . C71 . C67 . 120.7(7) yes F39 . C71 . C121 . 116.6(6) yes C67 . C71 . C121 . 122.6(6) yes C102 . C72 . C106 . 115.4(5) yes C102 . C72 . B112 . 124.1(5) yes C106 . C72 . B112 . 120.4(5) yes C63 . C73 . C68 . 119.9(6) yes C63 . C73 . F1201 . 119.4(5) yes C68 . C73 . F1201 . 120.7(5) yes C58 . C74 . C84 . 118.4(6) yes C58 . C74 . C91 . 126.0(5) yes C84 . C74 . C91 . 115.6(5) yes C48 . C75 . F20 . 119.2(5) yes C48 . C75 . C52 . 123.2(5) yes F20 . C75 . C52 . 117.6(5) yes C68 . C76 . C69 . 116.8(6) yes C68 . C76 . C90 . 118.4(5) yes C69 . C76 . C90 . 124.6(6) yes F23 . C77 . C64 . 119.5(6) yes F23 . C77 . C122 . 117.6(6) yes C64 . C77 . C122 . 122.9(6) yes F9 . C78 . C91 . 119.7(6) yes F9 . C78 . C113 . 117.1(5) yes C91 . C78 . C113 . 123.2(5) yes F22 . C79 . C81 . 118.4(5) yes F22 . C79 . C91 . 118.4(5) yes C81 . C79 . C91 . 123.2(6) yes C52 . C80 . F33 . 120.4(5) yes C52 . C80 . C110 . 118.8(6) yes F33 . C80 . C110 . 120.8(6) yes F35 . C81 . C59 . 119.4(6) yes F35 . C81 . C79 . 121.3(6) yes C59 . C81 . C79 . 119.4(5) yes C65 . C82 . C42 . 116.6(6) yes C65 . C82 . B112 . 124.7(6) yes C42 . C82 . B112 . 118.5(5) yes F12 . C83 . C48 . 119.2(6) yes F12 . C83 . C110 . 117.7(5) yes C48 . C83 . C110 . 123.0(6) yes C74 . C84 . F7 . 119.6(6) yes C74 . C84 . C120 . 122.3(6) yes F7 . C84 . C120 . 118.1(6) yes F11 . C86 . C93 . 120.1(5) yes F11 . C86 . C103 . 120.0(5) yes C93 . C86 . C103 . 119.9(5) yes F32 . C89 . C106 . 120.1(6) yes F32 . C89 . C111 . 121.5(6) yes C106 . C89 . C111 . 118.5(6) yes C76 . C90 . C100 . 124.0(5) yes C76 . C90 . C116 . 115.8(6) yes C100 . C90 . C116 . 119.8(6) yes C74 . C91 . C79 . 120.7(5) yes C74 . C91 . C78 . 123.5(5) yes C79 . C91 . C78 . 115.8(6) yes C70 . C92 . F26 . 121.3(6) yes C70 . C92 . C120 . 117.4(6) yes F26 . C92 . C120 . 121.3(6) yes F3 . C93 . C86 . 118.8(5) yes F3 . C93 . C108 . 119.4(5) yes C86 . C93 . C108 . 121.8(5) yes C65 . C94 . C109 . 123.2(5) yes C65 . C94 . C118 . 121.5(6) yes C109 . C94 . C118 . 115.2(6) yes F17 . C95 . C101 . 120.1(5) yes F17 . C95 . C131 . 116.4(5) yes C101 . C95 . C131 . 123.5(6) yes F87 . C96 . C42 . 119.7(7) yes F87 . C96 . C129 . 119.6(7) yes C42 . C96 . C129 . 120.6(7) yes F44 . C97 . C116 . 120.8(7) yes F44 . C97 . C119 . 120.0(7) yes C116 . C97 . C119 . 119.1(6) yes C69 . C98 . C63 . 118.9(6) yes C69 . C98 . F16 . 121.5(5) yes C63 . C98 . F16 . 119.6(6) yes C56 . C99 . F5 . 120.8(5) yes C56 . C99 . C103 . 119.2(6) yes F5 . C99 . C103 . 120.1(5) yes B41 . C100 . C90 . 124.0(5) yes B41 . C100 . C107 . 119.9(5) yes C90 . C100 . C107 . 116.1(6) yes C64 . C101 . C95 . 115.7(5) yes C64 . C101 . B112 . 124.0(5) yes C95 . C101 . B112 . 120.1(5) yes C48 . C102 . C72 . 123.7(5) yes C48 . C102 . C60 . 117.9(5) yes C72 . C102 . C60 . 118.3(6) yes C86 . C103 . C99 . 120.2(5) yes C86 . C103 . F15 . 120.9(5) yes C99 . C103 . F15 . 118.9(5) yes F27 . C104 . C47 . 115.6(6) yes F27 . C104 . C105 . 119.5(6) yes C47 . C104 . C105 . 124.9(7) yes B41 . C105 . C67 . 124.1(6) yes B41 . C105 . C104 . 119.3(6) yes C67 . C105 . C104 . 116.6(6) yes C89 . C106 . F21 . 115.8(6) yes C89 . C106 . C72 . 124.3(6) yes F21 . C106 . C72 . 119.8(5) yes F34 . C107 . C100 . 121.1(5) yes F34 . C107 . C119 . 114.6(6) yes C100 . C107 . C119 . 124.3(6) yes C64 . C108 . C93 . 124.0(5) yes C64 . C108 . C56 . 119.5(5) yes C93 . C108 . C56 . 116.3(5) yes F40 . C109 . C94 . 118.9(6) yes F40 . C109 . C127 . 117.0(6) yes C94 . C109 . C127 . 124.1(6) yes C80 . C110 . F37 . 119.1(6) yes C80 . C110 . C83 . 120.2(6) yes F37 . C110 . C83 . 120.8(6) yes C89 . C111 . F24 . 119.7(6) yes C89 . C111 . C60 . 117.9(6) yes F24 . C111 . C60 . 122.4(6) yes C82 . B112 . C101 . 118.5(5) yes C82 . B112 . C72 . 122.4(5) yes C101 . B112 . C72 . 118.9(5) yes C59 . C113 . C78 . 118.0(6) yes C59 . C113 . F31 . 120.6(6) yes C78 . C113 . F31 . 121.4(5) yes C67 . C114 . C115 . 122.5(6) yes C67 . C114 . C125 . 122.3(6) yes C115 . C114 . C125 . 115.2(7) yes C114 . C115 . F30 . 119.1(6) yes C114 . C115 . C49 . 123.3(6) yes F30 . C115 . C49 . 117.6(6) yes F19 . C116 . C90 . 120.2(6) yes F19 . C116 . C97 . 117.3(6) yes C90 . C116 . C97 . 122.4(6) yes F43 . C127 . C109 . 121.6(6) yes F43 . C127 . C132 . 119.2(7) yes C109 . C127 . C132 . 119.1(7) yes C95 . C131 . F38 . 119.3(6) yes C95 . C131 . C122 . 120.0(6) yes F38 . C131 . C122 . 120.7(6) yes C97 . C119 . C107 . 118.1(6) yes C97 . C119 . F53 . 120.0(6) yes C107 . C119 . F53 . 121.9(6) yes C92 . C120 . F29 . 119.2(6) yes C92 . C120 . C84 . 119.8(6) yes F29 . C120 . C84 . 120.9(6) yes F50 . C117 . C118 . 119.4(8) yes F50 . C117 . C132 . 120.1(7) yes C118 . C117 . C132 . 120.5(6) yes C94 . C118 . C117 . 122.2(7) yes C94 . C118 . F18 . 119.6(7) yes C117 . C118 . F18 . 118.2(6) yes C47 . C121 . C71 . 119.3(6) yes C47 . C121 . F62 . 120.1(7) yes C71 . C121 . F62 . 120.6(7) yes C77 . C122 . F51 . 120.4(6) yes C77 . C122 . C131 . 118.4(6) yes F51 . C122 . C131 . 121.2(6) yes F10 . C125 . C114 . 119.9(6) yes F10 . C125 . C66 . 117.0(6) yes C114 . C125 . C66 . 123.0(7) yes C127 . C132 . C117 . 118.8(7) yes C127 . C132 . F61 . 120.6(8) yes C117 . C132 . F61 . 120.6(7) yes C57 . C129 . F55 . 120.1(7) yes C57 . C129 . C96 . 119.0(7) yes F55 . C129 . C96 . 120.9(8) yes C49 . C130 . F85 . 120.2(7) yes C49 . C130 . C66 . 120.2(7) yes F85 . C130 . C66 . 119.6(7) yes _iucr_refine_instruction_details_constraints ; # # Punched on 21/03/12 at 17:14:18 # #LIST 12 BLOCK SCALE X'S, U'S SUMFIX ELEMENT SCALES END ; _iucr_refine_instruction_details_restraints ; # # Punched on 21/03/12 at 17:14:18 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 3 6 2 x . 1 0 5 x . 1 5 4 x . -1 5 6 x . 1 1 9 x . 1 -3 5 x . 1 6 6 x . -3 2 5 x . -1 2 6 x . -1 0 5 x . 1 -1 7 x . 3 -1 3 x . _chemical_name_common tris(2,2,2nonafluorobiphenyl)borane