# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Gautam R. Desiraju' _publ_contact_author_email 'GAUTAM DESIRAJU@YAHOO.COM' _publ_section_title ; Additive induced polymorphism. The pentafluorophenol-pentafluoroaniline system. ; loop_ _publ_author_name 'Gautam Desiraju' 'Dieter Blaser' 'Roland Boese' 'Michael Kirchner' # Attachment 'pfcoc_133_0m.cif' data_pfcoc_133_0m _database_code_depnum_ccdc_archive 'CCDC 678815' _audit_creation_method SHELXL-97 _chemical_name_systematic ; cocrystal pentafluorophenol * pentafluoroaniline 6:3 ; _chemical_name_common 'cocrystal pentafluorophenol * pentafluoroaniline 6:3' _chemical_melting_point ? _chemical_formula_moiety 'C6 H2 F5 N, 2(C6 H F5 O)' _chemical_formula_sum 'C18 H4 F15 N O2' _chemical_formula_weight 551.22 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 21.1790(5) _cell_length_b 17.0734(4) _cell_length_c 16.6258(4) _cell_angle_alpha 90.00 _cell_angle_beta 114.6340(10) _cell_angle_gamma 90.00 _cell_volume 5464.7(2) _cell_formula_units_Z 12 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 9847 _cell_measurement_theta_min 2.355 _cell_measurement_theta_max 35.728 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.010 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3240 _exptl_absorpt_coefficient_mu 0.234 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8506 _exptl_absorpt_correction_T_max 0.9770 _exptl_absorpt_process_details ; BRUKER AXS SMART APEX 2 Vers. 2.1-4 R.H. Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Siemens SMART three axis goniometer with APEX II area detector system ; _diffrn_measurement_method ; Data collection strategy APEX 2 / COSMO with chi = 0 ; _diffrn_detector_area_resol_mean 512 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 84547 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0257 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 36.15 _reflns_number_total 17115 _reflns_number_gt 10484 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER AXS SMART APEX 2 Vers. 2.1-4' _computing_cell_refinement 'BRUKER AXS SMART APEX 2 Vers. 2.1-4' _computing_data_reduction 'BRUKER AXS SMART APEX 2 Vers. 2.1-4' _computing_structure_solution 'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12' _computing_structure_refinement 'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12' _computing_molecular_graphics 'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12' _computing_publication_material 'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Hydrogen treatment: All hydrogen positions are taken from the fourier map and refined riding on the respective oxygen or nitrogen atom. Only exception is residue 8, which was generated on an idealized position on maximum residual electron density (AFIX 147) and allowed to rotate on the C-O bond while riding the oxygen atom. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+2.6132P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.5(4) _refine_ls_number_reflns 17115 _refine_ls_number_parameters 974 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1612 _refine_ls_wR_factor_gt 0.1293 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1_1 O 0.29067(10) -0.08826(14) 0.36189(15) 0.0273(5) Uani 1 1 d . . . H1_1 H 0.3171 -0.0426 0.4130 0.041 Uiso 1 1 d R . . F2_1 F 0.22406(12) -0.21365(13) 0.26563(14) 0.0414(5) Uani 1 1 d . . . F3_1 F 0.08576(12) -0.23260(14) 0.21280(14) 0.0487(6) Uani 1 1 d . . . F4_1 F 0.01143(9) -0.12389(12) 0.25772(13) 0.0431(5) Uani 1 1 d . . . F5_1 F 0.07685(9) 0.00536(13) 0.35276(13) 0.0386(5) Uani 1 1 d . . . F6_1 F 0.21508(10) 0.02550(12) 0.40526(13) 0.0368(5) Uani 1 1 d . . . C1_1 C 0.22172(14) -0.0950(2) 0.33670(19) 0.0235(7) Uani 1 1 d . . . C2_1 C 0.18779(17) -0.1596(2) 0.2870(2) 0.0279(7) Uani 1 1 d . . . C3_1 C 0.11740(17) -0.1691(2) 0.2606(2) 0.0299(7) Uani 1 1 d . . . C4_1 C 0.07989(15) -0.1142(2) 0.2825(2) 0.0304(7) Uani 1 1 d . . . C5_1 C 0.11224(14) -0.0494(2) 0.33016(19) 0.0276(7) Uani 1 1 d . . . C6_1 C 0.18381(14) -0.0389(2) 0.35729(18) 0.0231(6) Uani 1 1 d . . . F1_2 F 0.28576(11) 0.25557(14) 0.36123(15) 0.0424(5) Uani 1 1 d . . . F2_2 F 0.22964(11) 0.12450(13) 0.26565(14) 0.0376(5) Uani 1 1 d . . . F3_2 F 0.09341(12) 0.09327(14) 0.20836(14) 0.0433(5) Uani 1 1 d . . . N4_2 N 0.00675(14) 0.1908(2) 0.25136(19) 0.0433(8) Uani 1 1 d . . . H1_2 H -0.0250 0.2266 0.2350 0.065 Uiso 1 1 d R . . H2_2 H -0.0056 0.1523 0.2071 0.065 Uiso 1 1 d R . . F5_2 F 0.06469(12) 0.32573(16) 0.34213(17) 0.0521(7) Uani 1 1 d . . . F6_2 F 0.20241(13) 0.35695(14) 0.39810(15) 0.0424(6) Uani 1 1 d . . . C1_2 C 0.21832(16) 0.2408(2) 0.3334(2) 0.0257(7) Uani 1 1 d . . . C2_2 C 0.18916(15) 0.17414(19) 0.2842(2) 0.0259(7) Uani 1 1 d . . . C3_2 C 0.11927(17) 0.1589(2) 0.2559(2) 0.0288(7) Uani 1 1 d . . . C4_2 C 0.07556(17) 0.2088(2) 0.2742(2) 0.0339(8) Uani 1 1 d . . . C5_2 C 0.10477(18) 0.2753(2) 0.3221(2) 0.0333(8) Uani 1 1 d . . . C6_2 C 0.17535(17) 0.2922(2) 0.3514(2) 0.0299(7) Uani 1 1 d . . . O1_3 O 0.29098(11) 0.58251(15) 0.36095(16) 0.0327(5) Uani 1 1 d . . . H1_3 H 0.3007 0.6228 0.3983 0.049 Uiso 1 1 d R . . F2_3 F 0.22519(12) 0.45638(13) 0.26496(15) 0.0430(5) Uani 1 1 d . . . F3_3 F 0.08803(13) 0.43490(15) 0.21217(15) 0.0511(6) Uani 1 1 d . . . F4_3 F 0.01122(10) 0.53977(15) 0.25760(14) 0.0514(6) Uani 1 1 d . . . F5_3 F 0.07511(11) 0.66925(14) 0.35477(14) 0.0468(6) Uani 1 1 d . . . F6_3 F 0.21264(10) 0.69182(12) 0.40576(13) 0.0353(4) Uani 1 1 d . . . C1_3 C 0.22200(15) 0.5743(2) 0.3364(2) 0.0256(6) Uani 1 1 d . . . C2_3 C 0.18836(17) 0.5091(2) 0.2867(2) 0.0284(7) Uani 1 1 d . . . C3_3 C 0.11806(18) 0.4976(2) 0.2603(2) 0.0352(8) Uani 1 1 d . . . C4_3 C 0.07972(15) 0.5518(2) 0.2825(2) 0.0351(8) Uani 1 1 d . . . C5_3 C 0.11120(16) 0.6163(2) 0.3311(2) 0.0312(7) Uani 1 1 d . . . C6_3 C 0.18200(16) 0.6282(2) 0.3576(2) 0.0264(7) Uani 1 1 d . . . O1_4 O 0.37030(11) 0.03082(14) 0.48252(13) 0.0293(5) Uani 1 1 d . . . H1_4 H 0.3722 0.0274 0.5330 0.044 Uiso 1 1 d R . . F2_4 F 0.44492(9) 0.14051(12) 0.61369(12) 0.0321(4) Uani 1 1 d . . . F3_4 F 0.50125(10) 0.26765(13) 0.57087(14) 0.0375(5) Uani 1 1 d . . . F4_4 F 0.48863(11) 0.28828(13) 0.40162(15) 0.0433(5) Uani 1 1 d . . . F5_4 F 0.41761(10) 0.17970(13) 0.27618(12) 0.0364(5) Uani 1 1 d . . . F6_4 F 0.36179(9) 0.05235(12) 0.31944(12) 0.0314(4) Uani 1 1 d . . . C1_4 C 0.40150(13) 0.09437(18) 0.46694(17) 0.0206(6) Uani 1 1 d . . . C2_4 C 0.43811(14) 0.1506(2) 0.53007(18) 0.0242(6) Uani 1 1 d . . . C3_4 C 0.46760(15) 0.2144(2) 0.5098(2) 0.0260(6) Uani 1 1 d . . . C4_4 C 0.46067(15) 0.2247(2) 0.4234(2) 0.0286(7) Uani 1 1 d . . . C5_4 C 0.42494(15) 0.1705(2) 0.35993(19) 0.0267(7) Uani 1 1 d . . . C6_4 C 0.39646(14) 0.1056(2) 0.38178(18) 0.0223(6) Uani 1 1 d . . . F1_5 F 0.38020(13) 0.37303(15) 0.48337(17) 0.0495(6) Uani 1 1 d . . . F2_5 F 0.45136(11) 0.47983(13) 0.61186(13) 0.0413(6) Uani 1 1 d . . . F3_5 F 0.50629(11) 0.60822(13) 0.57077(14) 0.0379(5) Uani 1 1 d . . . O4_5 O 0.49731(13) 0.62995(16) 0.40544(17) 0.0372(6) Uani 1 1 d . . . H1_5 H 0.4972 0.6366 0.3607 0.056 Uiso 1 1 d R . . F5_5 F 0.42486(11) 0.52165(14) 0.27518(13) 0.0390(5) Uani 1 1 d . . . F6_5 F 0.36773(11) 0.39387(14) 0.31602(14) 0.0416(6) Uani 1 1 d . . . C1_5 C 0.40867(17) 0.4347(2) 0.4648(2) 0.0325(8) Uani 1 1 d . . . C2_5 C 0.44456(16) 0.4903(2) 0.5283(2) 0.0303(8) Uani 1 1 d . . . C3_5 C 0.47295(15) 0.5548(2) 0.5079(2) 0.0310(8) Uani 1 1 d . . . C4_5 C 0.46832(16) 0.5676(2) 0.4219(2) 0.0310(7) Uani 1 1 d . . . C5_5 C 0.43187(16) 0.5113(2) 0.3586(2) 0.0304(7) Uani 1 1 d . . . C6_5 C 0.40345(15) 0.4465(2) 0.3801(2) 0.0299(8) Uani 1 1 d . . . O1_6 O 0.36999(10) 0.69694(14) 0.47983(14) 0.0283(5) Uani 1 1 d . . . H1_6 H 0.3719 0.6994 0.5344 0.043 Uiso 1 1 d R . . F2_6 F 0.44517(9) 0.80530(13) 0.61321(12) 0.0331(4) Uani 1 1 d . . . F3_6 F 0.50201(10) 0.93329(13) 0.57398(15) 0.0387(5) Uani 1 1 d . . . F4_6 F 0.49001(11) 0.95655(13) 0.40508(15) 0.0418(5) Uani 1 1 d . . . F5_6 F 0.41828(10) 0.85091(13) 0.27667(13) 0.0364(5) Uani 1 1 d . . . F6_6 F 0.36211(10) 0.72241(13) 0.31685(12) 0.0331(4) Uani 1 1 d . . . C1_6 C 0.40152(13) 0.76200(19) 0.46535(18) 0.0221(6) Uani 1 1 d . . . C2_6 C 0.43837(13) 0.8163(2) 0.52940(18) 0.0241(6) Uani 1 1 d . . . C3_6 C 0.46801(15) 0.8814(2) 0.5108(2) 0.0289(7) Uani 1 1 d . . . C4_6 C 0.46180(15) 0.8935(2) 0.4249(2) 0.0287(7) Uani 1 1 d . . . C5_6 C 0.42551(15) 0.8394(2) 0.3603(2) 0.0268(7) Uani 1 1 d . . . C6_6 C 0.39643(14) 0.7748(2) 0.38000(19) 0.0227(6) Uani 1 1 d . . . N1_7 N 0.36415(12) -0.01515(17) 0.63848(16) 0.0293(5) Uani 1 1 d . . . H1_7 H 0.3760 0.0183 0.6777 0.044 Uiso 1 1 d R . . H2_7 H 0.3864 -0.0595 0.6519 0.044 Uiso 1 1 d R . . F2_7 F 0.30619(10) -0.15392(12) 0.54891(13) 0.0364(5) Uani 1 1 d . . . F3_7 F 0.17032(10) -0.18729(12) 0.49268(13) 0.0348(4) Uani 1 1 d . . . F4_7 F 0.08427(9) -0.08743(13) 0.52613(14) 0.0351(5) Uani 1 1 d . . . F5_7 F 0.13719(10) 0.04593(13) 0.62035(14) 0.0378(5) Uani 1 1 d . . . F6_7 F 0.27409(10) 0.07948(12) 0.67673(13) 0.0339(4) Uani 1 1 d . . . C1_7 C 0.29385(14) -0.0363(2) 0.61391(17) 0.0233(6) Uani 1 1 d . . . C2_7 C 0.26534(15) -0.1034(2) 0.56795(19) 0.0248(6) Uani 1 1 d . . . C3_7 C 0.19590(16) -0.12206(19) 0.5387(2) 0.0247(6) Uani 1 1 d . . . C4_7 C 0.15205(15) -0.0708(2) 0.5560(2) 0.0264(7) Uani 1 1 d . . . C5_7 C 0.17888(15) -0.0032(2) 0.6025(2) 0.0257(6) Uani 1 1 d . . . C6_7 C 0.24905(15) 0.0140(2) 0.63164(19) 0.0239(6) Uani 1 1 d . . . O1_8 O 0.35922(12) 0.2982(2) 0.62914(19) 0.0548(9) Uani 1 1 d . . . H1_8 H 0.3810 0.2569 0.6518 0.082 Uiso 1 1 calc R . . F2_8 F 0.29546(12) 0.16771(15) 0.53720(16) 0.0511(7) Uani 1 1 d . . . F3_8 F 0.15797(13) 0.14420(14) 0.48575(15) 0.0450(6) Uani 1 1 d . . . F4_8 F 0.08074(10) 0.25315(14) 0.52800(15) 0.0427(6) Uani 1 1 d . . . F5_8 F 0.14319(13) 0.38169(14) 0.62052(15) 0.0447(6) Uani 1 1 d . . . F6_8 F 0.28166(14) 0.40583(14) 0.67215(16) 0.0538(7) Uani 1 1 d . . . C1_8 C 0.29086(18) 0.2869(3) 0.6059(2) 0.0376(9) Uani 1 1 d . . . C2_8 C 0.25873(18) 0.2212(2) 0.5589(2) 0.0346(8) Uani 1 1 d . . . C3_8 C 0.18859(16) 0.2082(2) 0.5328(2) 0.0263(7) Uani 1 1 d . . . C4_8 C 0.14916(16) 0.2632(2) 0.5537(2) 0.0254(7) Uani 1 1 d . . . C5_8 C 0.18075(17) 0.3290(2) 0.6004(2) 0.0298(7) Uani 1 1 d . . . C6_8 C 0.25171(18) 0.3411(2) 0.6271(2) 0.0321(8) Uani 1 1 d . . . N1_9 N 0.36525(12) 0.65241(18) 0.63639(17) 0.0326(6) Uani 1 1 d . . . H1_9 H 0.3755 0.6875 0.6764 0.049 Uiso 1 1 d R . . H2_9 H 0.3894 0.6063 0.6480 0.049 Uiso 1 1 d R . . F2_9 F 0.30830(10) 0.51286(13) 0.54798(14) 0.0394(5) Uani 1 1 d . . . F3_9 F 0.17234(10) 0.47785(12) 0.49209(13) 0.0353(5) Uani 1 1 d . . . F4_9 F 0.08591(9) 0.57725(13) 0.52715(14) 0.0377(5) Uani 1 1 d . . . F5_9 F 0.13806(10) 0.71096(14) 0.61960(14) 0.0387(5) Uani 1 1 d . . . F6_9 F 0.27467(10) 0.74651(12) 0.67526(13) 0.0352(4) Uani 1 1 d . . . C1_9 C 0.29501(15) 0.6307(2) 0.61277(18) 0.0242(6) Uani 1 1 d . . . C2_9 C 0.26732(15) 0.5625(2) 0.5672(2) 0.0270(6) Uani 1 1 d . . . C3_9 C 0.19767(16) 0.5436(2) 0.53867(19) 0.0260(6) Uani 1 1 d . . . C4_9 C 0.15378(15) 0.5942(2) 0.5560(2) 0.0267(7) Uani 1 1 d . . . C5_9 C 0.17961(16) 0.6620(2) 0.6019(2) 0.0271(7) Uani 1 1 d . . . C6_9 C 0.24995(15) 0.6795(2) 0.63070(19) 0.0246(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1_1 0.0177(8) 0.0327(14) 0.0315(10) -0.0011(9) 0.0102(7) 0.0054(8) F2_1 0.0508(12) 0.0372(13) 0.0405(11) -0.0063(9) 0.0233(10) 0.0098(9) F3_1 0.0537(12) 0.0443(15) 0.0350(10) -0.0065(9) 0.0057(9) -0.0183(10) F4_1 0.0210(7) 0.0620(15) 0.0401(10) 0.0105(9) 0.0065(6) -0.0081(8) F5_1 0.0315(8) 0.0447(13) 0.0425(10) 0.0039(8) 0.0184(7) 0.0136(8) F6_1 0.0356(9) 0.0359(12) 0.0355(9) -0.0051(7) 0.0113(7) 0.0017(7) C1_1 0.0206(11) 0.030(2) 0.0194(12) 0.0030(11) 0.0075(9) 0.0061(11) C2_1 0.0335(15) 0.028(2) 0.0228(14) 0.0010(12) 0.0125(12) 0.0057(13) C3_1 0.0331(14) 0.029(2) 0.0224(13) 0.0024(11) 0.0064(10) -0.0053(12) C4_1 0.0196(11) 0.042(2) 0.0258(13) 0.0102(12) 0.0052(9) -0.0011(11) C5_1 0.0206(10) 0.037(2) 0.0249(12) 0.0050(11) 0.0089(9) 0.0063(10) C6_1 0.0222(10) 0.0264(18) 0.0193(11) 0.0008(10) 0.0073(8) 0.0013(9) F1_2 0.0328(11) 0.0465(15) 0.0464(12) -0.0063(11) 0.0149(9) -0.0094(9) F2_2 0.0397(11) 0.0325(14) 0.0426(12) -0.0064(9) 0.0191(10) 0.0070(9) F3_2 0.0471(12) 0.0439(15) 0.0346(11) -0.0064(9) 0.0126(9) -0.0157(10) N4_2 0.0217(12) 0.078(2) 0.0290(14) 0.0129(14) 0.0091(10) 0.0083(13) F5_2 0.0489(13) 0.0596(17) 0.0615(16) 0.0135(12) 0.0367(12) 0.0285(11) F6_2 0.0640(15) 0.0286(13) 0.0411(12) -0.0030(9) 0.0283(11) 0.0019(10) C1_2 0.0274(14) 0.024(2) 0.0268(15) 0.0022(12) 0.0120(12) 0.0022(12) C2_2 0.0250(13) 0.024(2) 0.0282(15) 0.0040(12) 0.0105(11) 0.0051(12) C3_2 0.0281(14) 0.030(2) 0.0254(15) 0.0036(13) 0.0082(11) -0.0040(13) C4_2 0.0259(14) 0.047(2) 0.0314(16) 0.0164(15) 0.0143(13) 0.0074(14) C5_2 0.0338(16) 0.039(2) 0.0332(16) 0.0139(14) 0.0202(13) 0.0164(14) C6_2 0.0315(15) 0.033(2) 0.0294(15) 0.0041(14) 0.0168(12) 0.0061(13) O1_3 0.0234(9) 0.0371(15) 0.0363(12) -0.0062(10) 0.0110(8) 0.0030(9) F2_3 0.0530(12) 0.0361(14) 0.0422(12) -0.0103(9) 0.0221(10) 0.0027(10) F3_3 0.0576(13) 0.0433(14) 0.0377(11) -0.0048(9) 0.0053(9) -0.0235(10) F4_3 0.0213(7) 0.0801(17) 0.0440(11) 0.0173(11) 0.0049(7) -0.0093(9) F5_3 0.0366(9) 0.0616(16) 0.0468(12) 0.0092(10) 0.0220(9) 0.0204(9) F6_3 0.0387(9) 0.0316(12) 0.0352(9) -0.0047(8) 0.0149(7) 0.0026(8) C1_3 0.0218(11) 0.029(2) 0.0223(12) 0.0015(11) 0.0057(9) 0.0011(11) C2_3 0.0357(15) 0.024(2) 0.0250(14) -0.0029(12) 0.0118(12) 0.0005(13) C3_3 0.0359(15) 0.037(2) 0.0245(14) 0.0021(12) 0.0044(11) -0.0105(14) C4_3 0.0221(12) 0.047(2) 0.0292(14) 0.0104(13) 0.0043(10) -0.0028(12) C5_3 0.0262(12) 0.042(2) 0.0259(13) 0.0085(12) 0.0117(10) 0.0085(12) C6_3 0.0263(12) 0.0287(19) 0.0228(12) 0.0016(11) 0.0091(10) 0.0033(11) O1_4 0.0283(8) 0.0359(14) 0.0225(9) -0.0002(8) 0.0092(7) -0.0049(8) F2_4 0.0270(7) 0.0502(12) 0.0180(7) -0.0040(7) 0.0083(6) 0.0018(7) F3_4 0.0304(9) 0.0377(13) 0.0411(11) -0.0168(9) 0.0116(8) -0.0069(8) F4_4 0.0438(11) 0.0356(13) 0.0583(12) 0.0022(9) 0.0289(10) -0.0046(9) F5_4 0.0393(9) 0.0485(13) 0.0257(8) 0.0087(8) 0.0177(7) 0.0057(8) F6_4 0.0302(8) 0.0393(12) 0.0215(7) -0.0089(7) 0.0077(6) -0.0019(7) C1_4 0.0165(9) 0.0292(17) 0.0164(10) -0.0019(9) 0.0072(7) 0.0000(9) C2_4 0.0199(10) 0.0350(19) 0.0182(11) -0.0034(10) 0.0085(8) 0.0027(10) C3_4 0.0212(11) 0.0276(18) 0.0281(13) -0.0057(11) 0.0091(10) 0.0012(10) C4_4 0.0239(11) 0.0277(18) 0.0376(15) 0.0029(12) 0.0162(10) -0.0004(10) C5_4 0.0247(11) 0.0342(19) 0.0229(12) 0.0019(11) 0.0114(9) 0.0068(11) C6_4 0.0203(10) 0.0270(17) 0.0174(10) -0.0007(9) 0.0057(8) 0.0026(9) F1_5 0.0523(15) 0.0510(17) 0.0476(13) 0.0059(11) 0.0233(12) 0.0046(11) F2_5 0.0380(11) 0.0610(16) 0.0232(9) -0.0003(9) 0.0111(8) 0.0139(10) F3_5 0.0297(10) 0.0442(14) 0.0314(10) -0.0132(9) 0.0044(8) 0.0047(9) O4_5 0.0383(12) 0.0405(17) 0.0350(12) 0.0030(11) 0.0176(10) 0.0048(11) F5_5 0.0373(11) 0.0557(15) 0.0234(9) -0.0016(9) 0.0119(8) 0.0073(9) F6_5 0.0361(11) 0.0494(15) 0.0328(11) -0.0147(10) 0.0080(9) -0.0017(10) C1_5 0.0297(14) 0.038(2) 0.0282(15) -0.0019(13) 0.0103(12) 0.0108(13) C2_5 0.0244(13) 0.042(2) 0.0228(13) -0.0005(13) 0.0082(11) 0.0108(13) C3_5 0.0205(12) 0.041(2) 0.0267(14) -0.0103(13) 0.0055(10) 0.0068(12) C4_5 0.0233(12) 0.036(2) 0.0301(15) -0.0005(13) 0.0078(11) 0.0096(12) C5_5 0.0259(13) 0.042(2) 0.0214(13) -0.0015(13) 0.0077(11) 0.0110(13) C6_5 0.0247(13) 0.037(2) 0.0257(14) -0.0054(13) 0.0083(11) 0.0053(12) O1_6 0.0262(8) 0.0343(13) 0.0247(9) -0.0023(8) 0.0109(7) -0.0069(8) F2_6 0.0256(7) 0.0527(13) 0.0200(7) -0.0041(7) 0.0087(6) 0.0013(8) F3_6 0.0317(8) 0.0389(13) 0.0407(11) -0.0154(9) 0.0102(7) -0.0054(8) F4_6 0.0375(10) 0.0338(12) 0.0577(12) 0.0047(9) 0.0234(9) -0.0053(8) F5_6 0.0346(9) 0.0522(14) 0.0262(9) 0.0095(8) 0.0165(7) 0.0076(8) F6_6 0.0287(8) 0.0444(13) 0.0231(8) -0.0076(8) 0.0076(6) -0.0021(7) C1_6 0.0169(9) 0.0294(17) 0.0216(11) -0.0021(10) 0.0098(8) 0.0004(9) C2_6 0.0167(9) 0.0360(19) 0.0203(11) -0.0039(10) 0.0084(8) 0.0018(10) C3_6 0.0174(10) 0.036(2) 0.0311(14) -0.0076(12) 0.0078(9) 0.0021(11) C4_6 0.0213(11) 0.0316(19) 0.0354(15) 0.0025(12) 0.0138(10) 0.0014(11) C5_6 0.0238(11) 0.034(2) 0.0245(12) 0.0034(11) 0.0120(10) 0.0078(11) C6_6 0.0209(11) 0.0269(17) 0.0198(11) -0.0023(10) 0.0080(9) 0.0032(10) N1_7 0.0220(9) 0.0367(16) 0.0279(11) 0.0015(9) 0.0090(8) -0.0018(9) F2_7 0.0365(9) 0.0380(12) 0.0414(10) -0.0020(8) 0.0228(8) 0.0134(8) F3_7 0.0420(9) 0.0256(11) 0.0362(10) -0.0065(8) 0.0158(8) -0.0027(8) F4_7 0.0200(7) 0.0468(14) 0.0371(10) -0.0031(9) 0.0104(7) -0.0007(7) F5_7 0.0310(8) 0.0407(13) 0.0451(11) -0.0078(9) 0.0192(8) 0.0089(8) F6_7 0.0370(9) 0.0306(11) 0.0327(9) -0.0070(7) 0.0129(7) -0.0036(7) C1_7 0.0194(10) 0.0321(18) 0.0179(10) 0.0048(10) 0.0074(8) 0.0030(10) C2_7 0.0247(11) 0.0286(18) 0.0245(12) 0.0045(11) 0.0136(9) 0.0074(10) C3_7 0.0288(12) 0.0216(18) 0.0229(12) 0.0009(10) 0.0101(9) 0.0037(10) C4_7 0.0199(11) 0.034(2) 0.0249(13) 0.0015(12) 0.0086(10) 0.0005(11) C5_7 0.0242(12) 0.0299(19) 0.0247(13) 0.0001(12) 0.0120(10) 0.0073(12) C6_7 0.0248(11) 0.0263(18) 0.0207(11) -0.0012(10) 0.0096(9) 0.0010(10) O1_8 0.0199(10) 0.095(3) 0.0440(15) 0.0330(16) 0.0079(10) 0.0062(13) F2_8 0.0465(13) 0.0609(17) 0.0608(16) 0.0175(12) 0.0369(12) 0.0297(11) F3_8 0.0616(15) 0.0335(14) 0.0424(12) -0.0016(9) 0.0240(11) 0.0062(10) F4_8 0.0266(10) 0.0531(16) 0.0490(13) 0.0009(11) 0.0165(9) 0.0025(9) F5_8 0.0563(15) 0.0352(15) 0.0447(13) -0.0068(10) 0.0232(12) 0.0110(10) F6_8 0.0669(16) 0.0447(16) 0.0349(12) -0.0025(10) 0.0064(11) -0.0242(12) C1_8 0.0239(14) 0.056(3) 0.0296(16) 0.0170(16) 0.0081(12) 0.0016(15) C2_8 0.0304(15) 0.044(2) 0.0348(17) 0.0159(15) 0.0192(13) 0.0189(14) C3_8 0.0296(14) 0.025(2) 0.0247(14) 0.0025(12) 0.0114(11) 0.0088(12) C4_8 0.0266(14) 0.025(2) 0.0268(14) 0.0043(12) 0.0138(11) 0.0071(12) C5_8 0.0303(15) 0.030(2) 0.0272(15) 0.0041(13) 0.0099(12) 0.0053(13) C6_8 0.0332(16) 0.033(2) 0.0239(15) 0.0054(13) 0.0059(12) -0.0024(14) N1_9 0.0233(10) 0.0436(17) 0.0296(11) 0.0048(10) 0.0097(8) -0.0021(10) F2_9 0.0422(10) 0.0391(13) 0.0437(10) 0.0003(8) 0.0245(8) 0.0166(8) F3_9 0.0467(10) 0.0220(11) 0.0371(10) -0.0070(7) 0.0174(8) -0.0033(8) F4_9 0.0217(8) 0.0491(13) 0.0418(11) -0.0038(9) 0.0127(7) -0.0056(8) F5_9 0.0324(9) 0.0400(14) 0.0481(12) -0.0078(10) 0.0211(9) 0.0083(8) F6_9 0.0389(9) 0.0309(11) 0.0331(9) -0.0056(7) 0.0124(7) -0.0044(7) C1_9 0.0214(10) 0.0321(18) 0.0183(10) 0.0066(10) 0.0076(8) 0.0033(10) C2_9 0.0283(12) 0.0291(19) 0.0260(12) 0.0062(11) 0.0138(10) 0.0093(11) C3_9 0.0325(13) 0.0222(18) 0.0224(12) 0.0009(11) 0.0107(10) 0.0013(11) C4_9 0.0230(12) 0.033(2) 0.0250(13) 0.0035(12) 0.0108(10) 0.0024(11) C5_9 0.0248(13) 0.033(2) 0.0253(14) 0.0017(13) 0.0120(11) 0.0055(12) C6_9 0.0259(12) 0.0264(18) 0.0210(12) 0.0009(11) 0.0091(10) -0.0001(11) _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 O1_1 C1_1 1.346(3) . ? O1_1 H1_1 1.1162 . ? F2_1 C2_1 1.340(4) . ? F3_1 C3_1 1.346(4) . ? F4_1 C4_1 1.342(3) . ? F5_1 C5_1 1.346(4) . ? F6_1 C6_1 1.358(4) . ? C1_1 C6_1 1.381(4) . ? C1_1 C2_1 1.387(5) . ? C2_1 C3_1 1.377(4) . ? C3_1 C4_1 1.373(5) . ? C4_1 C5_1 1.367(5) . ? C5_1 C6_1 1.401(4) . ? F1_2 C1_2 1.329(4) . ? F2_2 C2_2 1.330(4) . ? F3_2 C3_2 1.349(4) . ? N4_2 C4_2 1.379(4) . ? N4_2 H1_2 0.8635 . ? N4_2 H2_2 0.9399 . ? F5_2 C5_2 1.345(4) . ? F6_2 C6_2 1.335(4) . ? C1_2 C6_2 1.384(4) . ? C1_2 C2_2 1.387(5) . ? C2_2 C3_2 1.378(4) . ? C3_2 C4_2 1.382(5) . ? C4_2 C5_2 1.377(6) . ? C5_2 C6_2 1.396(5) . ? O1_3 C1_3 1.351(4) . ? O1_3 H1_3 0.8920 . ? F2_3 C2_3 1.335(4) . ? F3_3 C3_3 1.330(4) . ? F4_3 C4_3 1.348(3) . ? F5_3 C5_3 1.345(4) . ? F6_3 C6_3 1.345(4) . ? C1_3 C6_3 1.391(5) . ? C1_3 C2_3 1.393(5) . ? C2_3 C3_3 1.380(5) . ? C3_3 C4_3 1.378(5) . ? C4_3 C5_3 1.364(5) . ? C5_3 C6_3 1.390(4) . ? O1_4 C1_4 1.350(3) . ? O1_4 H1_4 0.8260 . ? F2_4 C2_4 1.348(3) . ? F3_4 C3_4 1.327(4) . ? F4_4 C4_4 1.356(4) . ? F5_4 C5_4 1.344(3) . ? F6_4 C6_4 1.343(3) . ? C1_4 C6_4 1.388(4) . ? C1_4 C2_4 1.395(4) . ? C2_4 C3_4 1.365(4) . ? C3_4 C4_4 1.393(4) . ? C4_4 C5_4 1.370(5) . ? C5_4 C6_4 1.382(4) . ? F1_5 C1_5 1.312(4) . ? F2_5 C2_5 1.348(4) . ? F3_5 C3_5 1.345(4) . ? O4_5 C4_5 1.313(5) . ? O4_5 H1_5 0.7512 . ? F5_5 C5_5 1.343(4) . ? F6_5 C6_5 1.358(4) . ? C1_5 C6_5 1.380(5) . ? C1_5 C2_5 1.388(5) . ? C2_5 C3_5 1.363(5) . ? C3_5 C4_5 1.409(5) . ? C4_5 C5_5 1.396(5) . ? C5_5 C6_5 1.376(5) . ? O1_6 C1_6 1.368(4) . ? O1_6 H1_6 0.8915 . ? F2_6 C2_6 1.353(3) . ? F3_6 C3_6 1.333(4) . ? F4_6 C4_6 1.338(4) . ? F5_6 C5_6 1.348(3) . ? F6_6 C6_6 1.340(3) . ? C1_6 C2_6 1.382(4) . ? C1_6 C6_6 1.395(4) . ? C2_6 C3_6 1.373(5) . ? C3_6 C4_6 1.395(4) . ? C4_6 C5_6 1.381(5) . ? C5_6 C6_6 1.368(4) . ? N1_7 C1_7 1.417(3) . ? N1_7 H1_7 0.8235 . ? N1_7 H2_7 0.8702 . ? F2_7 C2_7 1.349(3) . ? F3_7 C3_7 1.332(4) . ? F4_7 C4_7 1.339(3) . ? F5_7 C5_7 1.339(3) . ? F6_7 C6_7 1.327(4) . ? C1_7 C2_7 1.370(4) . ? C1_7 C6_7 1.399(4) . ? C2_7 C3_7 1.380(4) . ? C3_7 C4_7 1.390(4) . ? C4_7 C5_7 1.373(5) . ? C5_7 C6_7 1.389(4) . ? O1_8 C1_8 1.348(4) . ? O1_8 H1_8 0.8400 . ? F2_8 C2_8 1.343(4) . ? F3_8 C3_8 1.343(4) . ? F4_8 C4_8 1.340(4) . ? F5_8 C5_8 1.332(4) . ? F6_8 C6_8 1.338(4) . ? C1_8 C2_8 1.374(6) . ? C1_8 C6_8 1.382(5) . ? C2_8 C3_8 1.381(5) . ? C3_8 C4_8 1.393(4) . ? C4_8 C5_8 1.371(5) . ? C5_8 C6_8 1.394(5) . ? N1_9 C1_9 1.420(4) . ? N1_9 H1_9 0.8528 . ? N1_9 H2_9 0.9152 . ? F2_9 C2_9 1.344(4) . ? F3_9 C3_9 1.342(4) . ? F4_9 C4_9 1.344(3) . ? F5_9 C5_9 1.333(3) . ? F6_9 C6_9 1.345(4) . ? C1_9 C2_9 1.380(5) . ? C1_9 C6_9 1.389(4) . ? C2_9 C3_9 1.386(4) . ? C3_9 C4_9 1.385(4) . ? C4_9 C5_9 1.368(5) . ? C5_9 C6_9 1.394(4) . ? 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 C1_1 O1_1 H1_1 115.5 . . ? O1_1 C1_1 C6_1 122.1(3) . . ? O1_1 C1_1 C2_1 118.6(3) . . ? C6_1 C1_1 C2_1 119.3(3) . . ? F2_1 C2_1 C3_1 119.9(3) . . ? F2_1 C2_1 C1_1 119.6(3) . . ? C3_1 C2_1 C1_1 120.5(3) . . ? F3_1 C3_1 C4_1 120.4(3) . . ? F3_1 C3_1 C2_1 119.3(3) . . ? C4_1 C3_1 C2_1 120.3(3) . . ? F4_1 C4_1 C5_1 119.6(3) . . ? F4_1 C4_1 C3_1 120.3(3) . . ? C5_1 C4_1 C3_1 120.1(3) . . ? F5_1 C5_1 C4_1 121.4(3) . . ? F5_1 C5_1 C6_1 118.4(3) . . ? C4_1 C5_1 C6_1 120.2(3) . . ? F6_1 C6_1 C1_1 121.0(3) . . ? F6_1 C6_1 C5_1 119.3(3) . . ? C1_1 C6_1 C5_1 119.6(3) . . ? C4_2 N4_2 H1_2 121.5 . . ? C4_2 N4_2 H2_2 106.7 . . ? H1_2 N4_2 H2_2 108.8 . . ? F1_2 C1_2 C6_2 120.8(3) . . ? F1_2 C1_2 C2_2 120.7(3) . . ? C6_2 C1_2 C2_2 118.4(3) . . ? F2_2 C2_2 C3_2 120.3(3) . . ? F2_2 C2_2 C1_2 119.2(3) . . ? C3_2 C2_2 C1_2 120.5(3) . . ? F3_2 C3_2 C2_2 118.2(3) . . ? F3_2 C3_2 C4_2 119.7(3) . . ? C2_2 C3_2 C4_2 122.1(3) . . ? N4_2 C4_2 C5_2 120.8(3) . . ? N4_2 C4_2 C3_2 122.0(4) . . ? C5_2 C4_2 C3_2 117.1(3) . . ? F5_2 C5_2 C4_2 119.6(3) . . ? F5_2 C5_2 C6_2 118.5(4) . . ? C4_2 C5_2 C6_2 122.0(3) . . ? F6_2 C6_2 C1_2 119.3(3) . . ? F6_2 C6_2 C5_2 120.8(3) . . ? C1_2 C6_2 C5_2 119.9(3) . . ? C1_3 O1_3 H1_3 101.3 . . ? O1_3 C1_3 C6_3 123.5(3) . . ? O1_3 C1_3 C2_3 118.9(3) . . ? C6_3 C1_3 C2_3 117.7(3) . . ? F2_3 C2_3 C3_3 119.6(3) . . ? F2_3 C2_3 C1_3 119.2(3) . . ? C3_3 C2_3 C1_3 121.3(3) . . ? F3_3 C3_3 C4_3 120.9(3) . . ? F3_3 C3_3 C2_3 119.2(4) . . ? C4_3 C3_3 C2_3 119.9(3) . . ? F4_3 C4_3 C5_3 120.2(3) . . ? F4_3 C4_3 C3_3 119.6(3) . . ? C5_3 C4_3 C3_3 120.2(3) . . ? F5_3 C5_3 C4_3 121.3(3) . . ? F5_3 C5_3 C6_3 118.6(3) . . ? C4_3 C5_3 C6_3 120.1(3) . . ? F6_3 C6_3 C5_3 119.7(3) . . ? F6_3 C6_3 C1_3 119.4(3) . . ? C5_3 C6_3 C1_3 120.9(3) . . ? C1_4 O1_4 H1_4 115.5 . . ? O1_4 C1_4 C6_4 118.1(3) . . ? O1_4 C1_4 C2_4 124.9(2) . . ? C6_4 C1_4 C2_4 117.1(3) . . ? F2_4 C2_4 C3_4 119.5(3) . . ? F2_4 C2_4 C1_4 118.4(3) . . ? C3_4 C2_4 C1_4 122.1(3) . . ? F3_4 C3_4 C2_4 120.9(3) . . ? F3_4 C3_4 C4_4 119.6(3) . . ? C2_4 C3_4 C4_4 119.5(3) . . ? F4_4 C4_4 C5_4 119.8(3) . . ? F4_4 C4_4 C3_4 120.5(3) . . ? C5_4 C4_4 C3_4 119.7(3) . . ? F5_4 C5_4 C4_4 120.5(3) . . ? F5_4 C5_4 C6_4 119.4(3) . . ? C4_4 C5_4 C6_4 120.1(3) . . ? F6_4 C6_4 C5_4 119.9(3) . . ? F6_4 C6_4 C1_4 118.6(3) . . ? C5_4 C6_4 C1_4 121.5(3) . . ? C4_5 O4_5 H1_5 121.3 . . ? F1_5 C1_5 C6_5 120.6(3) . . ? F1_5 C1_5 C2_5 122.0(3) . . ? C6_5 C1_5 C2_5 117.5(3) . . ? F2_5 C2_5 C3_5 119.7(3) . . ? F2_5 C2_5 C1_5 118.8(3) . . ? C3_5 C2_5 C1_5 121.5(3) . . ? F3_5 C3_5 C2_5 119.8(3) . . ? F3_5 C3_5 C4_5 118.4(3) . . ? C2_5 C3_5 C4_5 121.8(3) . . ? O4_5 C4_5 C5_5 124.1(3) . . ? O4_5 C4_5 C3_5 119.8(3) . . ? C5_5 C4_5 C3_5 116.1(3) . . ? F5_5 C5_5 C6_5 120.1(3) . . ? F5_5 C5_5 C4_5 118.4(3) . . ? C6_5 C5_5 C4_5 121.5(3) . . ? F6_5 C6_5 C5_5 119.3(3) . . ? F6_5 C6_5 C1_5 119.0(3) . . ? C5_5 C6_5 C1_5 121.7(3) . . ? C1_6 O1_6 H1_6 108.7 . . ? O1_6 C1_6 C2_6 124.7(3) . . ? O1_6 C1_6 C6_6 118.1(3) . . ? C2_6 C1_6 C6_6 117.2(3) . . ? F2_6 C2_6 C3_6 118.8(3) . . ? F2_6 C2_6 C1_6 119.0(3) . . ? C3_6 C2_6 C1_6 122.3(3) . . ? F3_6 C3_6 C2_6 120.6(3) . . ? F3_6 C3_6 C4_6 119.9(3) . . ? C2_6 C3_6 C4_6 119.5(3) . . ? F4_6 C4_6 C5_6 120.5(3) . . ? F4_6 C4_6 C3_6 120.7(3) . . ? C5_6 C4_6 C3_6 118.8(3) . . ? F5_6 C5_6 C6_6 119.7(3) . . ? F5_6 C5_6 C4_6 119.5(3) . . ? C6_6 C5_6 C4_6 120.8(3) . . ? F6_6 C6_6 C5_6 120.1(3) . . ? F6_6 C6_6 C1_6 118.6(3) . . ? C5_6 C6_6 C1_6 121.3(3) . . ? C1_7 N1_7 H1_7 110.1 . . ? C1_7 N1_7 H2_7 104.2 . . ? H1_7 N1_7 H2_7 116.5 . . ? C2_7 C1_7 C6_7 116.8(3) . . ? C2_7 C1_7 N1_7 122.7(3) . . ? C6_7 C1_7 N1_7 120.4(3) . . ? F2_7 C2_7 C1_7 119.3(3) . . ? F2_7 C2_7 C3_7 117.6(3) . . ? C1_7 C2_7 C3_7 123.1(3) . . ? F3_7 C3_7 C2_7 120.9(3) . . ? F3_7 C3_7 C4_7 119.9(3) . . ? C2_7 C3_7 C4_7 119.2(3) . . ? F4_7 C4_7 C5_7 121.0(3) . . ? F4_7 C4_7 C3_7 119.7(3) . . ? C5_7 C4_7 C3_7 119.3(3) . . ? F5_7 C5_7 C4_7 119.7(3) . . ? F5_7 C5_7 C6_7 119.9(3) . . ? C4_7 C5_7 C6_7 120.4(3) . . ? F6_7 C6_7 C5_7 119.6(3) . . ? F6_7 C6_7 C1_7 119.3(3) . . ? C5_7 C6_7 C1_7 121.1(3) . . ? C1_8 O1_8 H1_8 109.5 . . ? O1_8 C1_8 C2_8 119.8(4) . . ? O1_8 C1_8 C6_8 121.2(4) . . ? C2_8 C1_8 C6_8 118.9(3) . . ? F2_8 C2_8 C1_8 120.2(3) . . ? F2_8 C2_8 C3_8 118.3(4) . . ? C1_8 C2_8 C3_8 121.5(3) . . ? F3_8 C3_8 C2_8 120.6(3) . . ? F3_8 C3_8 C4_8 120.0(3) . . ? C2_8 C3_8 C4_8 119.4(3) . . ? F4_8 C4_8 C5_8 119.5(3) . . ? F4_8 C4_8 C3_8 121.0(3) . . ? C5_8 C4_8 C3_8 119.5(3) . . ? F5_8 C5_8 C4_8 119.6(3) . . ? F5_8 C5_8 C6_8 119.9(3) . . ? C4_8 C5_8 C6_8 120.5(3) . . ? F6_8 C6_8 C1_8 120.1(3) . . ? F6_8 C6_8 C5_8 119.8(3) . . ? C1_8 C6_8 C5_8 120.1(3) . . ? C1_9 N1_9 H1_9 107.2 . . ? C1_9 N1_9 H2_9 105.3 . . ? H1_9 N1_9 H2_9 120.1 . . ? C2_9 C1_9 C6_9 116.8(3) . . ? C2_9 C1_9 N1_9 121.9(3) . . ? C6_9 C1_9 N1_9 121.3(3) . . ? F2_9 C2_9 C1_9 119.6(3) . . ? F2_9 C2_9 C3_9 118.1(3) . . ? C1_9 C2_9 C3_9 122.2(3) . . ? F3_9 C3_9 C4_9 120.0(3) . . ? F3_9 C3_9 C2_9 120.4(3) . . ? C4_9 C3_9 C2_9 119.6(3) . . ? F4_9 C4_9 C5_9 120.1(3) . . ? F4_9 C4_9 C3_9 120.1(3) . . ? C5_9 C4_9 C3_9 119.8(3) . . ? F5_9 C5_9 C4_9 120.4(3) . . ? F5_9 C5_9 C6_9 120.0(3) . . ? C4_9 C5_9 C6_9 119.6(3) . . ? F6_9 C6_9 C1_9 118.9(3) . . ? F6_9 C6_9 C5_9 119.1(3) . . ? C1_9 C6_9 C5_9 122.0(3) . . ? _diffrn_measured_fraction_theta_max 0.804 _diffrn_reflns_theta_full 36.15 _diffrn_measured_fraction_theta_full 0.804 _refine_diff_density_max 0.462 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.056