#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011246.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011246 loop_ _publ_author_name 'Venegas-Yazigi, Diego' 'Lever, A. B. P.' 'Lough, Alan J.' 'Vega, Andr\'es' 'Paredes-Garc\'ia, Ver\'onica' 'Costamagna, Juan' 'Latorre, Ram\'on' _publ_section_title ; Aquabis(benzonitrile)(o-benzoquinone diimine)(triphenylphosphine)ruthenium(II) bis(tetrafluoroborate) hydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e323 _journal_page_last e324 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Ru (C6 H6 N2) (C7 H5 N)2 (C18 H15 P) (H2 O1)] (B1 F4)2, H2 O1' _chemical_formula_moiety 'C38 H33 N4 O P Ru 2+, B2 F8 2-, H2 O' _chemical_formula_sum 'C38 H35 B2 F8 N4 O2 P Ru' _chemical_formula_weight 885.36 _chemical_name_systematic ; Aquabis(benzonitrile)(o-benzoquinone diimine)(triphenylphosphine)ruthenium(II) bis(tetrafluoroborate) hydrate ; _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' _cell_angle_alpha 90.00 _cell_angle_beta 103.050(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.0428(6) _cell_length_b 15.0530(11) _cell_length_c 21.0245(15) _cell_measurement_reflns_used 24821 _cell_measurement_temperature 100.0(10) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 4.08 _cell_volume 4021.2(5) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD Server Software (Nonius, 1997)' _computing_data_reduction DENZO-SMN _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 100.0(10) _diffrn_measured_fraction_theta_full .987 _diffrn_measured_fraction_theta_max .987 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .072 _diffrn_reflns_av_sigmaI/netI .0721 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 24821 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 4.08 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .505 _exptl_absorpt_correction_T_max .975 _exptl_absorpt_correction_T_min .863 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1792 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .05 _refine_diff_density_max .924 _refine_diff_density_min -.581 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 521 _refine_ls_number_reflns 7016 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all .099 _refine_ls_R_factor_gt .056 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0882P)^2^+2.1510P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .167 _reflns_number_gt 4495 _reflns_number_total 7016 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qa0326.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011246 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_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Ru1 .70989(3) .53202(3) .21952(2) .04495(17) Uani d D 1 Ru P1 .88396(10) .54112(9) .27156(6) .0392(3) Uani d . 1 P O1 .5455(3) .5201(3) .17061(19) .0644(11) Uani d D 1 O H1OA .50539(9) .534(3) .1949(9) .080 Uiso d D 1 H H1OB .5316(8) .4702(14) .153(2) .080 Uiso d D 1 H N1 .7265(3) .6349(3) .1617(2) .0497(11) Uani d . 1 N H1A .7470 .6267 .1251 .060 Uiso calc R 1 H N2 .6720(3) .6366(3) .2677(2) .0509(11) Uani d . 1 N H2A .6541 .6295 .3053 .061 Uiso calc R 1 H N3 .7397(3) .4327(3) .1604(2) .0446(10) Uani d . 1 N N4 .6739(3) .4441(3) .2849(2) .0508(12) Uani d . 1 N C1 .7059(4) .7144(4) .1804(3) .0560(15) Uani d . 1 C C2 .7116(4) .7955(5) .1467(4) .0700(18) Uani d . 1 C H2B .7325 .7961 .1062 .084 Uiso calc R 1 H C3 .6861(5) .8731(5) .1741(4) .082(2) Uani d . 1 C H3A .6895 .9277 .1520 .098 Uiso calc R 1 H C4 .6546(5) .8735(5) .2348(4) .078(2) Uani d . 1 C H4A .6371 .9283 .2521 .094 Uiso calc R 1 H C5 .6492(4) .7981(5) .2679(4) .0704(18) Uani d . 1 C H5A .6286 .8001 .3085 .084 Uiso calc R 1 H C6 .6740(4) .7151(4) .2427(3) .0552(15) Uani d . 1 C C7 .7559(4) .3779(4) .1260(3) .0485(13) Uani d . 1 C C8 .6419(4) .4041(5) .3218(3) .0615(16) Uani d . 1 C C11 .9070(4) .6418(3) .3198(2) .0413(12) Uani d . 1 C C12 .8713(4) .6469(4) .3786(2) .0471(13) Uani d . 1 C H12A .8458 .5951 .3957 .056 Uiso calc R 1 H C13 .8736(4) .7266(4) .4107(3) .0553(14) Uani d . 1 C H13A .8507 .7295 .4505 .066 Uiso calc R 1 H C14 .9088(4) .8023(4) .3857(3) .0563(15) Uani d . 1 C H14A .9105 .8571 .4083 .068 Uiso calc R 1 H C15 .9418(4) .7984(4) .3279(3) .0520(14) Uani d . 1 C H15A .9653 .8509 .3104 .062 Uiso calc R 1 H C16 .9407(4) .7195(3) .2954(2) .0421(12) Uani d . 1 C H16A .9633 .7179 .2556 .050 Uiso calc R 1 H C21 .9365(4) .4495(3) .3271(2) .0406(12) Uani d . 1 C C22 1.0094(4) .4634(4) .3848(2) .0472(12) Uani d . 1 C H22A 1.0290 .5222 .3991 .057 Uiso calc R 1 H C23 1.0544(4) .3911(4) .4222(3) .0562(15) Uani d . 1 C H23A 1.1049 .4005 .4619 .067 Uiso calc R 1 H C24 1.0256(4) .3058(4) .4017(3) .0551(14) Uani d . 1 C H24A 1.0575 .2566 .4269 .066 Uiso calc R 1 H C25 .9511(4) .2914(4) .3447(3) .0497(13) Uani d . 1 C H25A .9307 .2327 .3308 .060 Uiso calc R 1 H C26 .9065(4) .3635(4) .3082(3) .0459(12) Uani d . 1 C H26A .8541 .3539 .2694 .055 Uiso calc R 1 H C31 .9820(4) .5474(3) .2214(2) .0407(12) Uani d . 1 C C32 1.0887(4) .5557(3) .2525(3) .0469(13) Uani d . 1 C H32A 1.1088 .5595 .2987 .056 Uiso calc R 1 H C33 1.1649(4) .5585(4) .2160(3) .0510(14) Uani d . 1 C H33A 1.2367 .5662 .2373 .061 Uiso calc R 1 H C34 1.1371(4) .5503(3) .1491(3) .0502(14) Uani d . 1 C H34A 1.1902 .5493 .1247 .060 Uiso calc R 1 H C35 1.0327(4) .5433(3) .1173(3) .0468(13) Uani d . 1 C H35A 1.0136 .5395 .0710 .056 Uiso calc R 1 H C36 .9548(4) .5420(3) .1537(2) .0414(11) Uani d . 1 C H36A .8829 .5373 .1318 .050 Uiso calc R 1 H C41 .7805(4) .3110(4) .0828(3) .0504(14) Uani d . 1 C C42 .7712(4) .2231(4) .0980(3) .0543(14) Uani d . 1 C H42A .7483 .2068 .1362 .065 Uiso calc R 1 H C43 .7958(4) .1583(5) .0568(3) .0649(16) Uani d . 1 C H43A .7875 .0973 .0660 .078 Uiso calc R 1 H C44 .8318(4) .1823(5) .0030(3) .0673(18) Uani d . 1 C H44A .8513 .1379 -.0241 .081 Uiso calc R 1 H C45 .8400(5) .2722(5) -.0121(3) .0693(18) Uani d . 1 C H45A .8630 .2882 -.0503 .083 Uiso calc R 1 H C46 .8153(4) .3375(4) .0275(3) .0589(15) Uani d . 1 C H46A .8216 .3986 .0177 .071 Uiso calc R 1 H C51 .6025(5) .3544(6) .3707(4) .080(2) Uani d . 1 C C52 .5930(7) .2670(7) .3655(4) .107(3) Uani d . 1 C H52A .6101 .2371 .3294 .128 Uiso calc R 1 H C53 .5563(7) .2170(8) .4150(6) .122(4) Uani d . 1 C H53A .5487 .1543 .4129 .147 Uiso calc R 1 H C54 .5335(8) .2655(9) .4647(6) .118(4) Uani d . 1 C H54A .5105 .2334 .4978 .142 Uiso calc R 1 H C55 .5404(6) .3542(10) .4716(4) .123(4) Uani d . 1 C H55A .5224 .3834 .5076 .147 Uiso calc R 1 H C56 .5759(5) .4026(7) .4220(4) .098(3) Uani d . 1 C H56A .5815 .4655 .4238 .117 Uiso calc R 1 H F4 .3734(3) .5802(3) .3536(2) .0836(11) Uani d . 1 F F3 .4417(3) .5796(3) .2639(2) .0979(14) Uani d . 1 F F2 .5432(3) .6235(3) .3633(2) .1060(15) Uani d . 1 F F1 .4076(4) .7089(3) .3077(2) .1045(14) Uani d . 1 F B1 .4399(6) .6225(7) .3225(4) .074(2) Uani d . 1 B F8 .8400(3) .5500(3) -.01269(19) .0910(13) Uani d . 1 F F7 .6892(3) .5389(3) .02381(19) .0911(13) Uani d . 1 F F6 .7747(3) .6692(3) .0296(2) .0926(13) Uani d . 1 F F5 .6935(3) .6140(4) -.0691(2) .131(2) Uani d . 1 F B2 .7484(7) .5927(7) -.0091(4) .081(3) Uani d . 1 B O1W .5098(5) .3595(5) .1164(3) .087(2) Uani d P .70 O O1W* .5032(9) .5185(13) .0457(6) .090(6) Uani d P .30 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0442(3) .0518(3) .0388(3) -.0020(2) .00923(17) -.0018(2) P1 .0450(7) .0383(8) .0341(7) .0004(6) .0087(5) .0000(6) O1 .047(2) .091(4) .054(2) -.006(2) .0086(17) -.013(2) N1 .043(2) .063(3) .041(2) .002(2) .0047(18) .007(2) N2 .045(2) .055(3) .053(3) .003(2) .010(2) -.001(2) N3 .044(2) .053(3) .037(2) -.007(2) .0084(19) -.004(2) N4 .049(3) .062(3) .044(3) -.007(2) .015(2) .002(2) C1 .035(3) .058(4) .071(4) .003(3) .004(3) .005(3) C2 .047(3) .070(5) .090(5) .006(3) .007(3) .023(4) C3 .049(4) .065(5) .126(7) .003(3) .007(4) .018(5) C4 .056(4) .050(5) .126(7) .002(3) .015(4) -.008(4) C5 .048(3) .064(5) .094(5) .004(3) .007(3) -.013(4) C6 .041(3) .060(4) .062(4) .000(3) .006(3) -.009(3) C7 .044(3) .062(4) .038(3) -.008(3) .007(2) .004(3) C8 .052(3) .078(5) .048(3) -.008(3) -.004(3) .003(3) C11 .046(3) .039(3) .038(3) .002(2) .008(2) .000(2) C12 .061(3) .038(3) .040(3) .002(2) .009(2) .000(2) C13 .078(4) .046(4) .039(3) .007(3) .007(3) -.001(3) C14 .068(4) .039(3) .057(4) .003(3) .002(3) -.011(3) C15 .050(3) .045(4) .059(4) -.002(2) .009(3) .005(3) C16 .045(3) .038(3) .043(3) -.002(2) .009(2) .002(2) C21 .048(3) .039(3) .037(3) .002(2) .014(2) .003(2) C22 .057(3) .038(3) .045(3) -.002(2) .007(2) .002(2) C23 .063(3) .057(4) .046(3) -.002(3) .007(3) .007(3) C24 .066(4) .051(4) .050(3) .008(3) .016(3) .011(3) C25 .071(4) .034(3) .052(3) .001(3) .029(3) .006(3) C26 .055(3) .043(3) .043(3) -.002(2) .019(2) -.003(2) C31 .046(3) .039(3) .039(3) .005(2) .012(2) .000(2) C32 .050(3) .043(3) .045(3) .006(2) .007(2) .001(2) C33 .040(3) .051(4) .061(4) .008(2) .008(2) .006(3) C34 .053(3) .044(4) .058(4) .000(2) .020(3) .006(3) C35 .060(3) .040(3) .042(3) -.001(2) .016(2) .001(2) C36 .048(3) .035(3) .041(3) .004(2) .009(2) .003(2) C41 .049(3) .059(4) .042(3) -.009(3) .008(2) -.008(3) C42 .057(3) .063(4) .043(3) -.001(3) .013(2) -.008(3) C43 .060(4) .058(4) .075(4) .000(3) .012(3) .003(3) C44 .057(4) .090(6) .056(4) .004(3) .017(3) -.016(4) C45 .079(4) .079(5) .056(4) -.006(4) .027(3) -.013(4) C46 .064(4) .066(4) .050(3) -.010(3) .021(3) -.007(3) C51 .070(4) .095(6) .065(5) -.027(4) -.004(3) .022(4) C52 .115(6) .103(7) .084(6) -.030(5) -.016(5) .032(5) C53 .109(7) .123(9) .117(8) -.049(6) -.013(6) .023(7) C54 .115(7) .118(9) .093(8) -.028(7) -.035(6) .042(7) C55 .074(5) .225(14) .067(5) -.025(7) .010(4) .023(7) C56 .058(4) .170(9) .064(5) -.013(5) .012(3) .019(5) F4 .082(2) .080(3) .100(3) -.019(2) .043(2) -.019(2) F3 .065(2) .141(4) .096(3) -.027(2) .037(2) -.052(3) F2 .084(3) .156(5) .081(3) -.027(3) .025(2) -.026(3) F1 .120(3) .099(4) .106(4) -.013(3) .051(3) .000(3) B1 .063(5) .082(7) .084(6) -.020(4) .029(4) -.023(5) F8 .088(3) .123(4) .063(2) -.003(2) .019(2) .014(2) F7 .089(3) .110(4) .074(3) -.034(2) .017(2) .020(2) F6 .108(3) .102(3) .074(3) -.028(3) .033(2) .000(2) F5 .081(3) .235(6) .061(3) -.027(3) -.015(2) .052(3) B2 .075(5) .115(8) .048(4) -.040(5) .001(4) .033(5) O1W .072(4) .102(6) .089(5) -.015(4) .018(4) -.007(4) O1W* .028(6) .208(19) .031(7) -.041(8) .001(5) -.010(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 .8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 '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 N2 Ru1 N1 76.78(19) N2 Ru1 N3 173.15(18) N1 Ru1 N3 97.77(18) N2 Ru1 N4 92.8(2) N1 Ru1 N4 168.72(19) N3 Ru1 N4 92.30(18) N2 Ru1 O1 88.50(16) N1 Ru1 O1 90.39(16) N3 Ru1 O1 87.37(16) N4 Ru1 O1 84.98(16) N2 Ru1 P1 92.47(12) N1 Ru1 P1 90.70(12) N3 Ru1 P1 91.74(11) N4 Ru1 P1 94.09(13) O1 Ru1 P1 178.68(13) C11 P1 C31 103.3(2) C11 P1 C21 106.3(2) C31 P1 C21 101.3(2) C11 P1 Ru1 109.81(16) C31 P1 Ru1 118.23(16) C21 P1 Ru1 116.49(16) C1 N1 Ru1 117.8(4) C6 N2 Ru1 119.0(4) C7 N3 Ru1 178.6(5) C8 N4 Ru1 169.5(5) N1 C1 C2 126.8(6) N1 C1 C6 113.3(5) C2 C1 C6 119.9(6) C3 C2 C1 118.3(7) C2 C3 C4 121.6(7) C5 C4 C3 121.4(7) C4 C5 C6 120.4(7) N2 C6 C5 128.5(6) N2 C6 C1 113.1(5) C5 C6 C1 118.4(6) N3 C7 C41 177.5(5) N4 C8 C51 178.3(7) C16 C11 C12 118.0(5) C16 C11 P1 121.7(4) C12 C11 P1 119.2(4) C13 C12 C11 120.1(5) C12 C13 C14 120.4(5) C13 C14 C15 120.0(5) C16 C15 C14 120.3(5) C15 C16 C11 121.1(5) C22 C21 C26 119.2(5) C22 C21 P1 122.0(4) C26 C21 P1 118.6(4) C21 C22 C23 119.8(5) C24 C23 C22 120.1(5) C25 C24 C23 120.4(5) C24 C25 C26 119.1(5) C25 C26 C21 121.3(5) C36 C31 C32 118.6(4) C36 C31 P1 122.4(4) C32 C31 P1 119.0(4) C33 C32 C31 120.3(5) C34 C33 C32 120.4(5) C33 C34 C35 120.4(5) C34 C35 C36 119.6(5) C31 C36 C35 120.6(5) C42 C41 C46 122.0(5) C42 C41 C7 118.9(5) C46 C41 C7 119.1(5) C41 C42 C43 119.1(5) C44 C43 C42 120.1(6) C43 C44 C45 120.1(6) C46 C45 C44 120.9(6) C45 C46 C41 117.7(6) C52 C51 C56 122.8(8) C52 C51 C8 119.5(8) C56 C51 C8 117.7(8) C51 C52 C53 119.7(10) C54 C53 C52 116.0(11) C55 C54 C53 126.5(11) C54 C55 C56 116.9(11) C51 C56 C55 118.2(10) F4 B1 F1 110.7(6) F4 B1 F3 110.4(6) F1 B1 F3 107.6(7) F4 B1 F2 109.6(7) F1 B1 F2 108.9(6) F3 B1 F2 109.6(6) F5 B2 F8 110.3(7) F5 B2 F7 111.4(6) F8 B2 F7 109.9(7) F5 B2 F6 110.8(8) F8 B2 F6 108.3(6) F7 B2 F6 106.1(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 N2 1.993(5) Ru1 N1 2.010(4) Ru1 N3 2.037(5) Ru1 N4 2.038(5) Ru1 O1 2.165(4) Ru1 P1 2.2910(13) P1 C11 1.811(5) P1 C31 1.834(5) P1 C21 1.837(5) N1 C1 1.306(7) N2 C6 1.296(7) N3 C7 1.146(7) N4 C8 1.133(7) C1 C2 1.423(9) C1 C6 1.461(8) C2 C3 1.375(10) C3 C4 1.426(11) C4 C5 1.343(9) C5 C6 1.422(8) C7 C41 1.441(8) C8 C51 1.456(9) C11 C16 1.388(7) C11 C12 1.417(7) C12 C13 1.375(7) C13 C14 1.376(8) C14 C15 1.380(8) C15 C16 1.368(7) C21 C22 1.378(7) C21 C26 1.385(7) C22 C23 1.392(7) C23 C24 1.379(8) C24 C25 1.378(7) C25 C26 1.379(7) C31 C36 1.390(7) C31 C32 1.403(7) C32 C33 1.386(7) C33 C34 1.376(8) C34 C35 1.379(7) C35 C36 1.402(7) C41 C42 1.374(8) C41 C46 1.398(8) C42 C43 1.389(8) C43 C44 1.368(9) C44 C45 1.399(9) C45 C46 1.374(8) C51 C52 1.325(11) C51 C56 1.407(11) C52 C53 1.451(12) C53 C54 1.359(15) C54 C55 1.345(14) C55 C56 1.431(11) F4 B1 1.359(9) F3 B1 1.395(9) F2 B1 1.424(9) F1 B1 1.381(10) F8 B2 1.373(11) F7 B2 1.404(8) F6 B2 1.407(11) F5 B2 1.342(8) 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 O1 H1OA F3 .838(5) 1.950(8) 2.772(5) 166.7(13) O1 H1OB O1W .839(5) 1.831(10) 2.669(9) 176.5(6) N1 H1A F6 .88 2.21 3.029(6) 153.9 N1 H1A F7 .88 2.47 3.178(6) 137.4 N2 H2A F2 .88 2.09 2.902(6) 152.4