#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200765.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_2200765 loop_ _publ_author_name 'Sophie Beaudoin' 'Davit Zargarian' 'Francine B\'elanger-Gari\'epy' 'Fr\'ed\'eric-Georges Fontaine' _publ_section_title ; [1,2-Bis(diphenylphosphino)ethane]dibromonickel(II) tetrahydrofuran solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m433 _journal_page_last m434 _journal_paper_doi 10.1107/S1600536801014581 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Ni Br2 (C26 H24 P2)], C4 H8 O' _chemical_formula_moiety 'C26 H24 Br2 Ni P2, C4 H8 O' _chemical_formula_sum 'C30 H32 Br2 Ni O P2' _chemical_formula_weight 689.026 _chemical_name_systematic ; [1,2-Bis(diphenylphosphino)ethane]dibromonickel(II) tetrahydrofuran solvate ; _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' _audit_creation_method 'SHELXL96 (Sheldrick, 1996)' _cell_angle_alpha 90.00 _cell_angle_beta 107.38(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.709(5) _cell_length_b 14.551(4) _cell_length_c 17.558(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 21.00 _cell_measurement_theta_min 20.00 _cell_volume 2854.9(18) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'NRC-2 and NRC-2A (Ahmed et al, 1973)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material SHELXL96 _computing_structure_refinement 'SHELXL96 (Sheldrick, 1996)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 220(2) _diffrn_measured_fraction_theta_full .999 _diffrn_measured_fraction_theta_max .999 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus xray tube' _diffrn_radiation_type CuK\a1 _diffrn_radiation_wavelength 1.54056 _diffrn_reflns_av_R_equivalents .038 _diffrn_reflns_av_sigmaI/netI .0294 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 6651 _diffrn_reflns_theta_full 70.01 _diffrn_reflns_theta_max 70.01 _diffrn_reflns_theta_min 3.95 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 5 _exptl_absorpt_coefficient_mu 5.484 _exptl_absorpt_correction_T_max .5734 _exptl_absorpt_correction_T_min .2335 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(ABSORP in NRCVAX; Gabe et al, 1989)' _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 1.6031 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description block _exptl_crystal_F_000 1392.0 _exptl_crystal_size_max .57 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .12 _refine_diff_density_max 1.802 _refine_diff_density_min -1.124 _refine_ls_extinction_coef .00115(13) _refine_ls_extinction_method 'SHELXL96 (Sheldrick, 1996)' _refine_ls_goodness_of_fit_all 1.016 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 326 _refine_ls_number_reflns 5425 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.016 _refine_ls_restrained_S_obs 1.079 _refine_ls_R_factor_all .0578 _refine_ls_R_factor_gt .0516 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1052P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .1419 _refine_ls_wR_factor_ref .1380 _reflns_number_gt 4582 _reflns_number_total 5425 _reflns_threshold_expression I>2\s(I) _cod_data_source_file wn6045.cif _cod_data_source_block I _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 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 2854.9(17) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2200765 _cod_database_fobs_code 2200765 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_disorder_group _atom_site_type_symbol Ni .25326(5) .29831(4) .16750(4) .03025(18) Uani d . 1 . Ni Br1 .44167(4) .32094(3) .15262(3) .04225(16) Uani d . 1 . Br Br2 .16321(4) .26625(3) .03209(2) .04360(16) Uani d . 1 . Br P1 .32582(8) .32090(6) .29445(6) .0307(2) Uani d . 1 . P P2 .08503(8) .26886(7) .18911(6) .0340(2) Uani d . 1 . P C1 .2016(3) .3302(3) .3369(2) .0373(8) Uani d . 1 . C H1A .2298 .3197 .3947 .045 Uiso calc R 1 . H H1B .1657 .3915 .3271 .045 Uiso calc R 1 . H C2 .1104(3) .2573(3) .2965(2) .0393(8) Uani d . 1 . C H2A .0355 .2666 .3095 .047 Uiso calc R 1 . H H2B .1410 .1958 .3144 .047 Uiso calc R 1 . H C111 .4244(3) .4160(3) .3364(2) .0354(8) Uani d . 1 . C C112 .3821(4) .4955(3) .3634(3) .0509(11) Uani d . 1 . C H112 .3005 .5006 .3594 .061 Uiso calc R 1 . H C113 .4590(5) .5667(3) .3957(3) .0625(13) Uani d . 1 . C H113 .4296 .6195 .4145 .075 Uiso calc R 1 . H C114 .5788(5) .5613(3) .4008(3) .0585(13) Uani d . 1 . C H114 .6307 .6104 .4221 .070 Uiso calc R 1 . H C115 .6217(4) .4832(3) .3743(3) .0540(12) Uani d . 1 . C H115 .7035 .4790 .3784 .065 Uiso calc R 1 . H C116 .5462(4) .4109(3) .3418(2) .0439(9) Uani d . 1 . C H116 .5765 .3584 .3233 .053 Uiso calc R 1 . H C121 .4058(3) .2200(2) .3425(2) .0320(7) Uani d . 1 . C C122 .4538(4) .2166(3) .4255(3) .0442(9) Uani d . 1 . C H122 .4448 .2669 .4567 .053 Uiso calc R 1 . H C123 .5146(4) .1390(3) .4617(3) .0463(10) Uani d . 1 . C H123 .5467 .1369 .5175 .056 Uiso calc R 1 . H C124 .5283(4) .0644(3) .4159(3) .0442(9) Uani d . 1 . C H124 .5708 .0123 .4408 .053 Uiso calc R 1 . H C125 .4802(4) .0666(3) .3349(3) .0415(9) Uani d . 1 . C H125 .4881 .0155 .3041 .050 Uiso calc R 1 . H C126 .4192(3) .1446(2) .2980(2) .0349(8) Uani d . 1 . C H126 .3869 .1460 .2421 .042 Uiso calc R 1 . H C211 -.0267(3) .3587(3) .1582(2) .0387(8) Uani d . 1 . C C212 -.1296(4) .3561(4) .1827(3) .0554(12) Uani d . 1 . C H212 -.1403 .3085 .2160 .066 Uiso calc R 1 . H C213 -.2164(4) .4242(4) .1577(3) .0638(14) Uani d . 1 . C H213 -.2860 .4216 .1739 .077 Uiso calc R 1 . H C214 -.2018(4) .4944(3) .1102(3) .0563(12) Uani d . 1 . C H214 -.2607 .5401 .0937 .068 Uiso calc R 1 . H C215 -.1005(4) .4976(3) .0867(3) .0540(11) Uani d . 1 . C H215 -.0902 .5462 .0541 .065 Uiso calc R 1 . H C216 -.0123(4) .4301(3) .1101(3) .0458(10) Uani d . 1 . C H216 .0566 .4333 .0932 .055 Uiso calc R 1 . H C221 .0158(4) .1612(3) .1472(3) .0431(9) Uani d . 1 . C C222 .0801(5) .0807(3) .1687(3) .0570(12) Uani d . 1 . C H222 .1547 .0819 .2083 .068 Uiso calc R 1 . H C223 .0357(6) -.0018(3) .1324(4) .0686(16) Uani d . 1 . C H223 .0801 -.0561 .1475 .082 Uiso calc R 1 . H C224 -.0725(6) -.0042(4) .0747(4) .0749(19) Uani d . 1 . C H224 -.1013 -.0596 .0484 .090 Uiso calc R 1 . H C225 -.1390(6) .0752(5) .0554(3) .0735(18) Uani d . 1 . C H225 -.2152 .0725 .0177 .088 Uiso calc R 1 . H C226 -.0963(5) .1589(4) .0901(3) .0563(12) Uani d . 1 . C H226 -.1419 .2128 .0756 .068 Uiso calc R 1 . H O11 .7740(4) .2668(3) .3144(3) .0755(11) Uani d . 1 . O C12 .7226(5) .1867(5) .2718(4) .0756(17) Uani d . 1 . C H12A .7279 .1887 .2171 .091 Uiso calc R 1 . H H12B .6383 .1811 .2696 .091 Uiso calc R 1 . H C13 .7935(6) .1077(5) .3167(4) .086(2) Uani d . 1 . C H13A .8629 .0945 .2982 .104 Uiso calc R 1 . H H13B .7441 .0523 .3111 .104 Uiso calc R 1 . H C14 .8318(6) .1418(5) .4018(4) .091(2) Uani d . 1 . C H14B .7858 .1114 .4330 .110 Uiso calc R 1 . H H14A .9171 .1301 .4272 .110 Uiso calc R 1 . H C15 .8069(7) .2426(5) .3960(4) .0823(19) Uani d . 1 . C H15B .7418 .2572 .4185 .099 Uiso calc R 1 . H H15A .8783 .2768 .4258 .099 Uiso calc R 1 . H 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 Ni .0251(3) .0260(3) .0406(4) -.0004(2) .0114(3) .0010(2) Br1 .0351(2) .0410(3) .0558(3) -.00752(16) .02150(19) -.00123(17) Br2 .0391(3) .0500(3) .0402(3) .00253(17) .00951(18) -.00166(17) P1 .0271(4) .0251(4) .0400(5) .0000(3) .0104(4) -.0008(3) P2 .0263(4) .0319(5) .0444(5) -.0032(3) .0115(4) .0006(4) C1 .0346(19) .0351(19) .045(2) .0023(15) .0159(16) -.0022(16) C2 .0330(19) .040(2) .048(2) -.0032(16) .0164(17) .0032(17) C111 .0350(18) .0301(18) .0383(19) .0001(15) .0066(15) .0028(14) C112 .046(2) .032(2) .071(3) .0010(18) .012(2) -.0061(19) C113 .072(3) .033(2) .075(3) -.007(2) .010(3) -.012(2) C114 .064(3) .044(2) .055(3) -.022(2) -.002(2) .004(2) C115 .043(2) .059(3) .051(2) -.017(2) -.0003(19) .011(2) C116 .035(2) .043(2) .051(2) -.0040(16) .0078(17) .0047(18) C121 .0301(17) .0286(17) .0388(19) -.0024(13) .0124(14) .0009(14) C122 .048(2) .037(2) .048(2) .0065(18) .0145(19) -.0012(17) C123 .054(2) .039(2) .045(2) .0072(19) .0128(19) .0061(17) C124 .043(2) .033(2) .057(2) .0056(17) .0163(19) .0111(17) C125 .041(2) .0261(18) .061(3) .0031(15) .0203(18) .0023(17) C126 .0324(17) .0281(17) .044(2) -.0010(14) .0114(15) .0008(15) C211 .0267(17) .038(2) .050(2) -.0014(15) .0105(15) -.0011(17) C212 .036(2) .057(3) .079(3) .003(2) .025(2) .009(2) C213 .030(2) .078(4) .085(4) .010(2) .020(2) .001(3) C214 .037(2) .052(3) .073(3) .011(2) .004(2) -.009(2) C215 .050(2) .040(2) .071(3) .008(2) .016(2) .003(2) C216 .037(2) .040(2) .063(3) .0011(17) .0182(19) .0005(19) C221 .040(2) .041(2) .052(2) -.0136(17) .0185(18) -.0038(17) C222 .053(3) .036(2) .085(4) -.008(2) .027(2) -.001(2) C223 .091(4) .035(2) .097(4) -.017(3) .055(4) -.009(2) C224 .108(5) .061(3) .071(3) -.051(4) .051(3) -.020(3) C225 .079(4) .084(4) .055(3) -.049(3) .017(3) -.014(3) C226 .054(3) .058(3) .054(3) -.017(2) .012(2) .000(2) O11 .091(3) .067(3) .070(3) -.014(2) .027(2) .0020(19) C12 .052(3) .087(4) .081(4) -.018(3) .011(3) .013(3) C13 .067(4) .067(4) .111(5) .004(3) .006(4) -.002(4) C14 .067(4) .108(6) .087(5) .006(4) .004(3) .020(4) C15 .079(4) .102(5) .066(4) .015(4) .023(3) .004(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni Ni -3.0029 .5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .2955 .4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0181 .0091 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag P2 Ni P1 86.97(5) y P2 Ni Br1 175.13(4) y P1 Ni Br1 90.02(5) y P2 Ni Br2 88.92(5) y P1 Ni Br2 175.46(4) y Br1 Ni Br2 93.95(4) y C121 P1 C111 104.58(17) ? C121 P1 C1 103.52(18) ? C111 P1 C1 105.42(18) ? C121 P1 Ni 110.30(13) ? C111 P1 Ni 122.85(13) ? C1 P1 Ni 108.47(14) ? C211 P2 C221 107.8(2) ? C211 P2 C2 104.83(19) ? C221 P2 C2 104.73(19) ? C211 P2 Ni 114.77(14) ? C221 P2 Ni 114.88(14) ? C2 P2 Ni 108.92(13) ? C2 C1 P1 106.9(3) ? C2 C1 H1A 110.3 ? P1 C1 H1A 110.3 ? C2 C1 H1B 110.3 ? P1 C1 H1B 110.3 ? H1A C1 H1B 108.6 ? C1 C2 P2 107.0(3) ? C1 C2 H2A 110.3 ? P2 C2 H2A 110.3 ? C1 C2 H2B 110.3 ? P2 C2 H2B 110.3 ? H2A C2 H2B 108.6 ? C112 C111 C116 118.5(4) ? C112 C111 P1 121.5(3) ? C116 C111 P1 119.9(3) ? C113 C112 C111 120.6(4) ? C113 C112 H112 119.7 ? C111 C112 H112 119.7 ? C112 C113 C114 120.6(5) ? C112 C113 H113 119.7 ? C114 C113 H113 119.7 ? C115 C114 C113 119.4(4) ? C115 C114 H114 120.3 ? C113 C114 H114 120.3 ? C114 C115 C116 120.9(4) ? C114 C115 H115 119.5 ? C116 C115 H115 119.5 ? C115 C116 C111 120.0(4) ? C115 C116 H116 120.0 ? C111 C116 H116 120.0 ? C126 C121 C122 118.8(4) ? C126 C121 P1 120.7(3) ? C122 C121 P1 120.4(3) ? C123 C122 C121 120.0(4) ? C123 C122 H122 120.0 ? C121 C122 H122 120.0 ? C122 C123 C124 120.3(4) ? C122 C123 H123 119.9 ? C124 C123 H123 119.9 ? C125 C124 C123 120.1(4) ? C125 C124 H124 119.9 ? C123 C124 H124 119.9 ? C124 C125 C126 119.9(4) ? C124 C125 H125 120.0 ? C126 C125 H125 120.0 ? C121 C126 C125 120.8(4) ? C121 C126 H126 119.6 ? C125 C126 H126 119.6 ? C216 C211 C212 118.9(4) ? C216 C211 P2 121.1(3) ? C212 C211 P2 120.0(3) ? C213 C212 C211 120.0(5) ? C213 C212 H212 120.0 ? C211 C212 H212 120.0 ? C214 C213 C212 120.8(4) ? C214 C213 H213 119.6 ? C212 C213 H213 119.6 ? C213 C214 C215 119.3(4) ? C213 C214 H214 120.3 ? C215 C214 H214 120.3 ? C214 C215 C216 121.3(5) ? C214 C215 H215 119.4 ? C216 C215 H215 119.4 ? C211 C216 C215 119.7(4) ? C211 C216 H216 120.2 ? C215 C216 H216 120.2 ? C222 C221 C226 119.7(4) ? C222 C221 P2 118.6(3) ? C226 C221 P2 121.5(4) ? C221 C222 C223 120.6(5) ? C221 C222 H222 119.7 ? C223 C222 H222 119.7 ? C224 C223 C222 120.1(6) ? C224 C223 H223 119.9 ? C222 C223 H223 119.9 ? C223 C224 C225 119.5(5) ? C223 C224 H224 120.3 ? C225 C224 H224 120.3 ? C224 C225 C226 121.7(5) ? C224 C225 H225 119.2 ? C226 C225 H225 119.2 ? C225 C226 C221 118.4(5) ? C225 C226 H226 120.8 ? C221 C226 H226 120.8 ? C15 O11 C12 105.9(5) ? O11 C12 C13 105.8(5) ? O11 C12 H12A 110.6 ? C13 C12 H12A 110.6 ? O11 C12 H12B 110.6 ? C13 C12 H12B 110.6 ? H12A C12 H12B 108.7 ? C12 C13 C14 102.9(6) ? C12 C13 H13A 111.2 ? C14 C13 H13A 111.2 ? C12 C13 H13B 111.2 ? C14 C13 H13B 111.2 ? H13A C13 H13B 109.1 ? C15 C14 C13 105.1(6) ? C15 C14 H14B 110.7 ? C13 C14 H14B 110.7 ? C15 C14 H14A 110.7 ? C13 C14 H14A 110.7 ? H14B C14 H14A 108.8 ? O11 C15 C14 107.6(6) ? O11 C15 H15B 110.2 ? C14 C15 H15B 110.2 ? O11 C15 H15A 110.2 ? C14 C15 H15A 110.2 ? H15B C15 H15A 108.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni P2 . 2.1573(14) y Ni P1 . 2.1603(14) y Ni Br1 . 2.3212(12) y Ni Br2 . 2.3419(12) y P1 C121 . 1.808(4) ? P1 C111 . 1.811(4) ? P1 C1 . 1.827(4) ? P2 C211 . 1.814(4) ? P2 C221 . 1.816(4) ? P2 C2 . 1.826(4) ? C1 C2 . 1.522(5) ? C1 H1A . .9800 ? C1 H1B . .9800 ? C2 H2A . .9800 ? C2 H2B . .9800 ? C111 C112 . 1.397(6) ? C111 C116 . 1.403(5) ? C112 C113 . 1.379(6) ? C112 H112 . .9400 ? C113 C114 . 1.382(8) ? C113 H113 . .9400 ? C114 C115 . 1.379(7) ? C114 H114 . .9400 ? C115 C116 . 1.382(6) ? C115 H115 . .9400 ? C116 H116 . .9400 ? C121 C126 . 1.383(5) ? C121 C122 . 1.397(6) ? C122 C123 . 1.383(6) ? C122 H122 . .9400 ? C123 C124 . 1.389(6) ? C123 H123 . .9400 ? C124 C125 . 1.364(6) ? C124 H124 . .9400 ? C125 C126 . 1.394(5) ? C125 H125 . .9400 ? C126 H126 . .9400 ? C211 C216 . 1.381(6) ? C211 C212 . 1.396(6) ? C212 C213 . 1.392(7) ? C212 H212 . .9400 ? C213 C214 . 1.362(8) ? C213 H213 . .9400 ? C214 C215 . 1.368(7) ? C214 H214 . .9400 ? C215 C216 . 1.394(6) ? C215 H215 . .9400 ? C216 H216 . .9400 ? C221 C222 . 1.383(7) ? C221 C226 . 1.394(7) ? C222 C223 . 1.385(7) ? C222 H222 . .9400 ? C223 C224 . 1.366(9) ? C223 H223 . .9400 ? C224 C225 . 1.378(9) ? C224 H224 . .9400 ? C225 C226 . 1.387(7) ? C225 H225 . .9400 ? C226 H226 . .9400 ? O11 C15 . 1.413(7) ? O11 C12 . 1.419(7) ? C12 C13 . 1.496(9) ? C12 H12A . .9800 ? C12 H12B . .9800 ? C13 C14 . 1.511(10) ? C13 H13A . .9800 ? C13 H13B . .9800 ? C14 C15 . 1.493(10) ? C14 H14B . .9800 ? C14 H14A . .9800 ? C15 H15B . .9800 ? C15 H15A . .9800 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion P2 Ni P1 C121 99.08(13) Br1 Ni P1 C121 -77.09(13) P2 Ni P1 C111 -136.98(15) Br1 Ni P1 C111 46.85(15) P2 Ni P1 C1 -13.65(14) Br1 Ni P1 C1 170.18(13) P1 Ni P2 C211 105.85(15) Br2 Ni P2 C211 -76.08(15) P1 Ni P2 C221 -128.35(17) Br2 Ni P2 C221 49.71(17) P1 Ni P2 C2 -11.28(15) Br2 Ni P2 C2 166.79(14) C121 P1 C1 C2 -76.2(3) C111 P1 C1 C2 174.3(3) Ni P1 C1 C2 41.0(3) P1 C1 C2 P2 -49.3(3) C211 P2 C2 C1 -84.1(3) C221 P2 C2 C1 162.5(3) Ni P2 C2 C1 39.1(3) C121 P1 C111 C112 -133.7(4) C1 P1 C111 C112 -24.9(4) Ni P1 C111 C112 99.8(4) C121 P1 C111 C116 46.8(4) C1 P1 C111 C116 155.6(3) Ni P1 C111 C116 -79.7(3) C116 C111 C112 C113 -1.1(7) P1 C111 C112 C113 179.5(4) C111 C112 C113 C114 1.1(8) C112 C113 C114 C115 -1.0(8) C113 C114 C115 C116 .9(7) C114 C115 C116 C111 -.9(7) C112 C111 C116 C115 .9(6) P1 C111 C116 C115 -179.6(3) C111 P1 C121 C126 -130.5(3) C1 P1 C121 C126 119.3(3) Ni P1 C121 C126 3.4(3) C111 P1 C121 C122 50.3(4) C1 P1 C121 C122 -59.9(4) Ni P1 C121 C122 -175.8(3) C126 C121 C122 C123 .6(6) P1 C121 C122 C123 179.9(3) C121 C122 C123 C124 .0(7) C122 C123 C124 C125 -1.0(7) C123 C124 C125 C126 1.3(6) C122 C121 C126 C125 -.4(6) P1 C121 C126 C125 -179.6(3) C124 C125 C126 C121 -.6(6) C221 P2 C211 C216 -116.6(4) C2 P2 C211 C216 132.2(4) Ni P2 C211 C216 12.8(4) C221 P2 C211 C212 63.1(4) C2 P2 C211 C212 -48.1(4) Ni P2 C211 C212 -167.5(3) C216 C211 C212 C213 .9(7) P2 C211 C212 C213 -178.8(4) C211 C212 C213 C214 -.8(8) C212 C213 C214 C215 .2(8) C213 C214 C215 C216 .3(8) C212 C211 C216 C215 -.4(7) P2 C211 C216 C215 179.3(4) C214 C215 C216 C211 -.2(7) C211 P2 C221 C222 -173.9(4) C2 P2 C221 C222 -62.7(4) Ni P2 C221 C222 56.7(4) C211 P2 C221 C226 10.6(5) C2 P2 C221 C226 121.8(4) Ni P2 C221 C226 -118.7(4) C226 C221 C222 C223 1.9(7) P2 C221 C222 C223 -173.7(4) C221 C222 C223 C224 .1(8) C222 C223 C224 C225 -2.6(8) C223 C224 C225 C226 3.3(8) C224 C225 C226 C221 -1.4(8) C222 C221 C226 C225 -1.2(7) P2 C221 C226 C225 174.2(4) C15 O11 C12 C13 -36.8(7) O11 C12 C13 C14 30.7(7) C12 C13 C14 C15 -13.6(7) C12 O11 C15 C14 27.8(7) C13 C14 C15 O11 -7.9(8)