#------------------------------------------------------------------------------ #$Date: 2012-01-04 12:35:04 +0200 (Wed, 04 Jan 2012) $ #$Revision: 31985 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7000326.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7000326 loop_ _publ_author_name 'Adams, Christopher J.' 'Anderson, Kirsty M.' 'Connelly, Neil G.' 'Harding, David J.' 'Hayward, Owen D.' 'Orpen, A. Guy' 'Patr\'on, Elena' 'Rieger, Philip H.' _publ_section_title ; The d3/d2 alkyne complexes [MX2(\h-RCCR)Tp′]z (X = halide, z = 0 and 1+): final links in a d6--d2 redox family tree ; _journal_issue 3 _journal_name_full 'Dalton Transactions' _journal_page_first 530 _journal_page_last 543 _journal_year 2009 _chemical_formula_sum 'C29 H32 B2 F6 N6 W' _chemical_formula_weight 784.08 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 99.574(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.2631(16) _cell_length_b 12.5168(17) _cell_length_c 20.124(3) _cell_measurement_reflns_used 205 _cell_measurement_temperature 173(2) _cell_volume 3045.9(7) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Siemens CCD area detector' _diffrn_measurement_method '\w scans with narrow frames' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0426 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 15983 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.68 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 3.860 _exptl_absorpt_correction_T_max 0.491509 _exptl_absorpt_correction_T_min 0.362619 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.710 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1544 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.839 _refine_diff_density_min -0.653 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 403 _refine_ls_number_reflns 5366 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.974 _refine_ls_R_factor_all 0.0436 _refine_ls_R_factor_gt 0.0271 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.0594 _reflns_number_gt 4171 _reflns_number_total 5366 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file b813642d.txt _[local]_cod_data_source_block 2[BF4] _[local]_cod_cif_authors_sg_H-M P2(1)/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7000326 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 W1 W 0.763440(14) 0.959124(14) 0.111052(9) 0.01926(6) Uani 1 1 d . . . F1 F 0.6658(2) 1.06489(18) 0.06943(12) 0.0262(6) Uani 1 1 d . . . F2 F 0.89125(18) 1.0408(2) 0.14332(12) 0.0264(6) Uani 1 1 d . . . N1 N 0.8272(3) 0.9679(3) 0.01551(18) 0.0218(8) Uani 1 1 d . . . N2 N 0.8363(3) 0.8769(3) -0.02184(18) 0.0239(9) Uani 1 1 d . . . C1 C 0.8542(4) 1.1635(3) 0.0039(2) 0.0289(11) Uani 1 1 d . . . H1A H 0.8892 1.1668 0.0513 0.043 Uiso 1 1 calc R . . H1B H 0.7775 1.1885 -0.0006 0.043 Uiso 1 1 calc R . . H1C H 0.8949 1.2091 -0.0231 0.043 Uiso 1 1 calc R . . C2 C 0.8554(3) 1.0510(4) -0.0205(2) 0.0232(10) Uani 1 1 d . . . C3 C 0.8824(4) 1.0132(4) -0.0799(2) 0.0287(12) Uani 1 1 d . . . H3A H 0.9058 1.0548 -0.1145 0.034 Uiso 1 1 calc R . . C4 C 0.8693(3) 0.9038(4) -0.0799(2) 0.0240(11) Uani 1 1 d . . . C5 C 0.8848(4) 0.8232(4) -0.1323(2) 0.0342(12) Uani 1 1 d . . . H5A H 0.9330 0.7657 -0.1115 0.051 Uiso 1 1 calc R . . H5B H 0.9187 0.8576 -0.1676 0.051 Uiso 1 1 calc R . . H5C H 0.8128 0.7935 -0.1522 0.051 Uiso 1 1 calc R . . N3 N 0.6514(3) 0.8498(3) 0.05547(18) 0.0223(9) Uani 1 1 d . . . N4 N 0.6881(3) 0.7691(3) 0.01700(18) 0.0223(8) Uani 1 1 d . . . C6 C 0.4706(4) 0.9130(4) 0.0823(2) 0.0315(12) Uani 1 1 d . . . H6A H 0.4870 0.9867 0.0707 0.047 Uiso 1 1 calc R . . H6B H 0.4870 0.9040 0.1313 0.047 Uiso 1 1 calc R . . H6C H 0.3923 0.8978 0.0663 0.047 Uiso 1 1 calc R . . C7 C 0.5399(3) 0.8382(4) 0.0499(2) 0.0247(11) Uani 1 1 d . . . C8 C 0.5068(4) 0.7517(4) 0.0094(2) 0.0292(11) Uani 1 1 d . . . H8A H 0.4333 0.7258 -0.0028 0.035 Uiso 1 1 calc R . . C9 C 0.6007(4) 0.7095(4) -0.0102(2) 0.0254(11) Uani 1 1 d . . . C10 C 0.6111(4) 0.6135(4) -0.0529(2) 0.0316(11) Uani 1 1 d . . . H10A H 0.6574 0.6309 -0.0867 0.047 Uiso 1 1 calc R . . H10B H 0.5376 0.5916 -0.0756 0.047 Uiso 1 1 calc R . . H10C H 0.6451 0.5549 -0.0244 0.047 Uiso 1 1 calc R . . N5 N 0.8727(3) 0.8273(3) 0.12784(18) 0.0215(8) Uani 1 1 d . . . N6 N 0.8836(3) 0.7550(3) 0.07731(19) 0.0224(9) Uani 1 1 d . . . C11 C 0.9608(4) 0.8592(4) 0.2478(2) 0.0329(12) Uani 1 1 d . . . H11A H 0.8927 0.8573 0.2673 0.049 Uiso 1 1 calc R . . H11B H 0.9789 0.9334 0.2387 0.049 Uiso 1 1 calc R . . H11C H 1.0215 0.8277 0.2796 0.049 Uiso 1 1 calc R . . C12 C 0.9444(3) 0.7968(4) 0.1834(2) 0.0246(11) Uani 1 1 d . . . C13 C 0.9989(4) 0.7070(4) 0.1681(2) 0.0309(12) Uani 1 1 d . . . H13A H 1.0537 0.6689 0.1977 0.037 Uiso 1 1 calc R . . C14 C 0.9595(4) 0.6818(4) 0.1014(3) 0.0282(11) Uani 1 1 d . . . C15 C 0.9923(4) 0.5925(4) 0.0599(3) 0.0371(13) Uani 1 1 d . . . H15A H 0.9266 0.5641 0.0309 0.056 Uiso 1 1 calc R . . H15B H 1.0273 0.5357 0.0895 0.056 Uiso 1 1 calc R . . H15C H 1.0447 0.6190 0.0318 0.056 Uiso 1 1 calc R . . B1 B 0.8093(4) 0.7666(4) 0.0074(3) 0.0247(12) Uani 1 1 d . . . H1 H 0.8229 0.7071 -0.0233 0.030 Uiso 1 1 calc R . . C16 C 0.6984(3) 0.8967(4) 0.1907(2) 0.0196(10) Uani 1 1 d . . . C17 C 0.7155(3) 1.0017(4) 0.1995(2) 0.0231(11) Uani 1 1 d . . . C18 C 0.7159(3) 1.0962(4) 0.2419(2) 0.0226(10) Uani 1 1 d . . . C19 C 0.7301(4) 1.1965(4) 0.2156(2) 0.0287(11) Uani 1 1 d . . . H19A H 0.7404 1.2037 0.1700 0.034 Uiso 1 1 calc R . . C20 C 0.7293(4) 1.2864(4) 0.2557(3) 0.0358(12) Uani 1 1 d . . . H20A H 0.7368 1.3556 0.2375 0.043 Uiso 1 1 calc R . . C21 C 0.7174(4) 1.2747(4) 0.3222(3) 0.0406(14) Uani 1 1 d . . . H21A H 0.7182 1.3361 0.3499 0.049 Uiso 1 1 calc R . . C22 C 0.7045(4) 1.1750(4) 0.3491(3) 0.0408(14) Uani 1 1 d . . . H22A H 0.6962 1.1681 0.3950 0.049 Uiso 1 1 calc R . . C23 C 0.7035(4) 1.0859(4) 0.3093(2) 0.0315(12) Uani 1 1 d . . . H23A H 0.6943 1.0172 0.3276 0.038 Uiso 1 1 calc R . . C24 C 0.6599(4) 0.8025(4) 0.2166(2) 0.0266(11) Uani 1 1 d . . . C25 C 0.5990(4) 0.8065(4) 0.2702(2) 0.0284(11) Uani 1 1 d . . . H25A H 0.5838 0.8738 0.2885 0.034 Uiso 1 1 calc R . . C26 C 0.5610(4) 0.7148(4) 0.2967(3) 0.0391(13) Uani 1 1 d . . . H26A H 0.5209 0.7192 0.3331 0.047 Uiso 1 1 calc R . . C27 C 0.5814(4) 0.6163(4) 0.2700(3) 0.0409(13) Uani 1 1 d . . . H27A H 0.5566 0.5530 0.2888 0.049 Uiso 1 1 calc R . . C28 C 0.6385(4) 0.6100(4) 0.2156(3) 0.0381(13) Uani 1 1 d . . . H28A H 0.6508 0.5427 0.1964 0.046 Uiso 1 1 calc R . . C29 C 0.6764(4) 0.7016(4) 0.1902(2) 0.0278(11) Uani 1 1 d . . . H29A H 0.7154 0.6965 0.1533 0.033 Uiso 1 1 calc R . . B2 B 1.2394(6) 0.9166(5) 0.4175(3) 0.0402(16) Uani 1 1 d . . . F3 F 1.2475(3) 0.9002(3) 0.48584(16) 0.0638(10) Uani 1 1 d . . . F4 F 1.2358(3) 1.0254(2) 0.40489(18) 0.0614(10) Uani 1 1 d . . . F5 F 1.1456(3) 0.8670(3) 0.38448(17) 0.0649(10) Uani 1 1 d . . . F6 F 1.3320(3) 0.8750(3) 0.39519(18) 0.0640(10) 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 W1 0.02254(10) 0.01995(10) 0.01596(9) -0.00089(9) 0.00513(7) -0.00029(9) F1 0.0314(14) 0.0273(16) 0.0207(14) 0.0023(11) 0.0066(12) 0.0048(11) F2 0.0278(13) 0.0278(14) 0.0249(14) -0.0028(13) 0.0081(11) -0.0022(12) N1 0.0239(19) 0.024(2) 0.0185(19) -0.0018(18) 0.0057(16) -0.0003(18) N2 0.027(2) 0.025(2) 0.021(2) -0.0010(18) 0.0056(17) 0.0033(18) C1 0.031(3) 0.025(3) 0.032(3) 0.006(2) 0.009(2) -0.004(2) C2 0.019(2) 0.027(3) 0.023(2) 0.004(2) 0.0034(19) 0.000(2) C3 0.033(3) 0.029(3) 0.027(3) 0.006(2) 0.012(2) 0.001(2) C4 0.020(2) 0.038(3) 0.014(2) -0.002(2) 0.003(2) 0.002(2) C5 0.037(3) 0.043(3) 0.025(3) -0.006(2) 0.012(2) -0.003(2) N3 0.025(2) 0.023(2) 0.020(2) 0.0000(17) 0.0062(17) 0.0014(16) N4 0.030(2) 0.019(2) 0.018(2) -0.0031(16) 0.0067(17) 0.0002(16) C6 0.025(3) 0.037(3) 0.033(3) -0.002(2) 0.007(2) 0.003(2) C7 0.023(2) 0.034(3) 0.018(2) 0.004(2) 0.005(2) 0.001(2) C8 0.026(3) 0.034(3) 0.028(3) 0.001(2) 0.004(2) -0.005(2) C9 0.032(3) 0.028(3) 0.015(2) -0.001(2) -0.002(2) -0.004(2) C10 0.037(3) 0.024(3) 0.031(3) -0.006(2) -0.001(2) 0.001(2) N5 0.024(2) 0.023(2) 0.019(2) -0.0013(17) 0.0055(17) -0.0016(16) N6 0.0215(19) 0.022(2) 0.025(2) -0.0042(17) 0.0069(17) -0.0008(16) C11 0.037(3) 0.043(3) 0.017(3) 0.003(2) 0.000(2) 0.001(2) C12 0.022(2) 0.025(3) 0.027(3) 0.006(2) 0.007(2) -0.004(2) C13 0.034(3) 0.026(3) 0.031(3) 0.007(2) 0.000(2) 0.005(2) C14 0.023(2) 0.023(3) 0.039(3) 0.003(2) 0.008(2) 0.003(2) C15 0.040(3) 0.022(3) 0.049(3) -0.003(2) 0.009(3) 0.013(2) B1 0.028(3) 0.025(3) 0.021(3) -0.007(2) 0.005(2) 0.002(2) C16 0.009(2) 0.041(3) 0.009(2) -0.003(2) 0.0004(18) 0.005(2) C17 0.016(2) 0.030(3) 0.024(3) 0.007(2) 0.004(2) 0.0009(19) C18 0.020(2) 0.031(3) 0.018(2) -0.009(2) 0.005(2) -0.001(2) C19 0.034(3) 0.028(3) 0.024(3) -0.004(2) 0.005(2) 0.003(2) C20 0.036(3) 0.028(3) 0.043(3) -0.003(2) 0.004(3) 0.003(2) C21 0.036(3) 0.043(4) 0.043(4) -0.026(3) 0.008(3) -0.001(3) C22 0.046(3) 0.050(4) 0.029(3) -0.019(3) 0.016(3) -0.013(3) C23 0.035(3) 0.036(3) 0.026(3) -0.004(2) 0.012(2) -0.010(2) C24 0.024(2) 0.029(3) 0.023(3) -0.004(2) -0.006(2) 0.004(2) C25 0.030(3) 0.032(3) 0.024(3) -0.002(2) 0.005(2) -0.009(2) C26 0.034(3) 0.052(4) 0.032(3) 0.005(3) 0.011(2) -0.012(3) C27 0.044(3) 0.038(3) 0.040(3) 0.011(3) 0.005(3) -0.015(3) C28 0.049(3) 0.024(3) 0.041(3) 0.004(2) 0.009(3) -0.001(2) C29 0.028(3) 0.031(3) 0.024(3) 0.001(2) 0.004(2) -0.003(2) B2 0.051(4) 0.033(3) 0.033(4) -0.002(3) -0.003(3) 0.007(3) F3 0.101(3) 0.054(2) 0.0332(19) 0.0040(17) 0.0009(19) -0.034(2) F4 0.078(2) 0.036(2) 0.075(3) 0.0218(18) 0.027(2) 0.0153(18) F5 0.058(2) 0.073(2) 0.055(2) -0.007(2) -0.0176(18) -0.0055(19) F6 0.056(2) 0.060(2) 0.072(3) -0.0168(19) -0.0037(19) 0.0235(18) 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' N N 0.0061 0.0033 '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' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 F1 W1 F2 101.64(11) . . ? F1 W1 C17 87.14(14) . . ? F2 W1 C17 84.35(14) . . ? F1 W1 C16 108.21(13) . . ? F2 W1 C16 110.08(14) . . ? C17 W1 C16 38.13(17) . . ? F1 W1 N5 163.06(12) . . ? F2 W1 N5 84.29(12) . . ? C17 W1 N5 109.36(16) . . ? C16 W1 N5 84.07(15) . . ? F1 W1 N3 84.90(12) . . ? F2 W1 N3 162.88(12) . . ? C17 W1 N3 111.98(15) . . ? C16 W1 N3 82.26(15) . . ? N5 W1 N3 85.30(13) . . ? F1 W1 N1 82.43(12) . . ? F2 W1 N1 82.99(11) . . ? C17 W1 N1 161.62(17) . . ? C16 W1 N1 160.25(16) . . ? N5 W1 N1 82.57(13) . . ? N3 W1 N1 82.21(13) . . ? C2 N1 N2 107.1(3) . . ? C2 N1 W1 132.2(3) . . ? N2 N1 W1 120.5(3) . . ? C4 N2 N1 109.3(4) . . ? C4 N2 B1 131.7(4) . . ? N1 N2 B1 119.0(3) . . ? N1 C2 C3 108.9(4) . . ? N1 C2 C1 122.3(4) . . ? C3 C2 C1 128.8(4) . . ? C2 C3 C4 107.2(4) . . ? N2 C4 C3 107.5(4) . . ? N2 C4 C5 122.5(4) . . ? C3 C4 C5 130.0(4) . . ? C7 N3 N4 106.8(4) . . ? C7 N3 W1 131.7(3) . . ? N4 N3 W1 121.4(3) . . ? C9 N4 N3 108.7(3) . . ? C9 N4 B1 131.4(4) . . ? N3 N4 B1 119.7(3) . . ? N3 C7 C8 109.1(4) . . ? N3 C7 C6 122.4(4) . . ? C8 C7 C6 128.5(4) . . ? C7 C8 C9 106.9(4) . . ? N4 C9 C8 108.5(4) . . ? N4 C9 C10 122.8(4) . . ? C8 C9 C10 128.7(4) . . ? C12 N5 N6 107.0(3) . . ? C12 N5 W1 131.0(3) . . ? N6 N5 W1 121.9(3) . . ? C14 N6 N5 109.2(4) . . ? C14 N6 B1 131.4(4) . . ? N5 N6 B1 119.4(3) . . ? N5 C12 C13 108.6(4) . . ? N5 C12 C11 122.8(4) . . ? C13 C12 C11 128.6(4) . . ? C12 C13 C14 107.5(4) . . ? N6 C14 C13 107.7(4) . . ? N6 C14 C15 123.2(4) . . ? C13 C14 C15 129.1(4) . . ? N4 B1 N6 109.0(4) . . ? N4 B1 N2 107.5(4) . . ? N6 B1 N2 107.2(4) . . ? C17 C16 C24 146.3(4) . . ? C17 C16 W1 70.0(3) . . ? C24 C16 W1 143.7(3) . . ? C16 C17 C18 149.3(4) . . ? C16 C17 W1 71.9(3) . . ? C18 C17 W1 138.6(3) . . ? C19 C18 C23 119.7(4) . . ? C19 C18 C17 120.1(4) . . ? C23 C18 C17 120.2(4) . . ? C18 C19 C20 120.0(5) . . ? C21 C20 C19 119.4(5) . . ? C20 C21 C22 121.0(5) . . ? C23 C22 C21 119.7(5) . . ? C22 C23 C18 120.1(5) . . ? C29 C24 C16 122.6(4) . . ? C29 C24 C25 116.8(4) . . ? C16 C24 C25 120.5(4) . . ? C26 C25 C24 121.4(5) . . ? C25 C26 C27 119.8(5) . . ? C26 C27 C28 120.1(5) . . ? C29 C28 C27 119.4(5) . . ? C28 C29 C24 122.3(5) . . ? F3 B2 F5 109.3(5) . . ? F3 B2 F4 108.9(5) . . ? F5 B2 F4 110.8(5) . . ? F3 B2 F6 109.9(5) . . ? F5 B2 F6 109.7(5) . . ? F4 B2 F6 108.2(5) . . ? 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 W1 F1 1.886(2) . ? W1 F2 1.893(2) . ? W1 C17 2.037(5) . ? W1 C16 2.060(4) . ? W1 N5 2.117(3) . ? W1 N3 2.121(4) . ? W1 N1 2.196(3) . ? N1 C2 1.345(5) . ? N1 N2 1.379(5) . ? N2 C4 1.342(5) . ? N2 B1 1.558(6) . ? C1 C2 1.493(6) . ? C2 C3 1.376(6) . ? C3 C4 1.379(6) . ? C4 C5 1.494(6) . ? N3 C7 1.361(5) . ? N3 N4 1.391(5) . ? N4 C9 1.345(5) . ? N4 B1 1.531(6) . ? C6 C7 1.487(6) . ? C7 C8 1.375(6) . ? C8 C9 1.383(6) . ? C9 C10 1.495(6) . ? N5 C12 1.358(6) . ? N5 N6 1.384(5) . ? N6 C14 1.338(5) . ? N6 B1 1.550(6) . ? C11 C12 1.498(6) . ? C12 C13 1.369(6) . ? C13 C14 1.385(6) . ? C14 C15 1.490(6) . ? C16 C17 1.338(6) . ? C16 C24 1.402(6) . ? C17 C18 1.457(6) . ? C18 C19 1.385(6) . ? C18 C23 1.396(6) . ? C19 C20 1.386(6) . ? C20 C21 1.377(7) . ? C21 C22 1.379(7) . ? C22 C23 1.372(6) . ? C24 C29 1.398(6) . ? C24 C25 1.412(6) . ? C25 C26 1.379(6) . ? C26 C27 1.383(7) . ? C27 C28 1.397(7) . ? C28 C29 1.368(6) . ? B2 F3 1.377(7) . ? B2 F5 1.377(7) . ? B2 F4 1.385(7) . ? B2 F6 1.391(7) . ?