#------------------------------------------------------------------------------ #$Date: 2014-01-12 11:37:43 +0200 (Sun, 12 Jan 2014) $ #$Revision: 92208 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/21/4082164.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_4082164 loop_ _publ_author_name 'Nakajima, Takayuki' 'Fukushima, Yuki' 'Tsuji, Minori' 'Hamada, Naoko' 'Kure, Bunsho' 'Tanase, Tomoaki' _publ_section_title ; Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2--4) ; _journal_issue 24 _journal_name_full Organometallics _journal_page_first 7470 _journal_paper_doi 10.1021/om400965j _journal_volume 32 _journal_year 2013 _chemical_formula_moiety 'C26 H32 B2 N2 P2 ' _chemical_formula_sum 'C26 H32 B2 N2 P2' _chemical_formula_weight 456.12 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.769(13) _cell_angle_beta 69.111(10) _cell_angle_gamma 73.225(12) _cell_formula_units_Z 1 _cell_length_a 7.576(2) _cell_length_b 9.482(3) _cell_length_c 10.019(4) _cell_measurement_reflns_used 2009 _cell_measurement_temperature 123.1 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.0 _cell_volume 643.5(4) _computing_cell_refinement CrystalClear _computing_data_collection CrystalClear _computing_data_reduction CrystalStructure _computing_publication_material 'CrystalStructure 3.8' _computing_structure_refinement CRYSTALS _computing_structure_solution SIR92 _diffrn_ambient_temperature 123 _diffrn_detector_area_resol_mean 7.31 _diffrn_measured_fraction_theta_full 0.950 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4965 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_correction_T_min 0.767 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.177 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 242.00 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.27 _refine_diff_density_max 0.82 _refine_diff_density_min -0.71 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.946 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 170 _refine_ls_number_reflns 2803 _refine_ls_R_factor_gt 0.0600 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[0.0043Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1950 _reflns_number_gt 2297 _reflns_number_total 2803 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file om400965j_si_002.cif _[local]_cod_data_source_block '__meso-L2(BH3)2' _[local]_cod_chemical_formula_sum_orig 'C26 H32 B2 N2 P2 ' _cod_database_code 4082164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z 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 P(1) P 0.24918(7) 0.50556(5) 0.30015(5) 0.02812(17) Uani 1.00 1 d . N(1) N 0.5429(2) 0.2854(2) 0.46528(19) 0.0315(4) Uani 1.00 1 d . C(1) C 0.1092(2) 0.4876(2) 0.4878(2) 0.0308(5) Uani 1.00 1 d . C(2) C 0.5052(3) 0.4669(2) 0.2872(2) 0.0297(4) Uani 1.00 1 d . C(3) C 0.5993(2) 0.3141(2) 0.3254(2) 0.0283(4) Uani 1.00 1 d . C(4) C 0.7344(3) 0.2091(2) 0.2207(2) 0.0338(5) Uani 1.00 1 d . C(5) C 0.8150(3) 0.0705(2) 0.2629(2) 0.0378(5) Uani 1.00 1 d . C(6) C 0.7582(3) 0.0398(2) 0.4060(2) 0.0392(5) Uani 1.00 1 d . C(7) C 0.6216(3) 0.1503(2) 0.5033(2) 0.0377(5) Uani 1.00 1 d . C(8) C 0.2403(2) 0.3560(2) 0.2021(2) 0.0293(4) Uani 1.00 1 d . C(9) C 0.2740(3) 0.2126(2) 0.2483(2) 0.0344(5) Uani 1.00 1 d . C(10) C 0.2808(3) 0.0990(2) 0.1644(3) 0.0424(6) Uani 1.00 1 d . C(11) C 0.2536(3) 0.1299(3) 0.0350(2) 0.0444(6) Uani 1.00 1 d . C(12) C 0.2168(3) 0.2729(3) -0.0114(2) 0.0437(6) Uani 1.00 1 d . C(13) C 0.2089(3) 0.3870(2) 0.0729(2) 0.0345(5) Uani 1.00 1 d . B(1) B 0.1616(4) 0.6985(2) 0.2324(3) 0.0389(6) Uani 1.00 1 d . H(1) H 0.1653 0.3890 0.5201 0.036 Uiso 1.00 1 c R H(2) H 0.1206 0.5628 0.5456 0.036 Uiso 1.00 1 c R H(3) H 0.5802 0.4819 0.1914 0.036 Uiso 1.00 1 c R H(4) H 0.5109 0.5351 0.3493 0.036 Uiso 1.00 1 c R H(5) H 0.7705 0.2321 0.1225 0.041 Uiso 1.00 1 c R H(6) H 0.9087 -0.0028 0.1937 0.045 Uiso 1.00 1 c R H(7) H 0.8112 -0.0546 0.4373 0.047 Uiso 1.00 1 c R H(8) H 0.5818 0.1289 0.6020 0.045 Uiso 1.00 1 c R H(9) H 0.2925 0.1917 0.3374 0.041 Uiso 1.00 1 c R H(10) H 0.3040 0.0007 0.1960 0.051 Uiso 1.00 1 c R H(11) H 0.2603 0.0521 -0.0227 0.053 Uiso 1.00 1 c R H(12) H 0.1970 0.2933 -0.1001 0.052 Uiso 1.00 1 c R H(13) H 0.1820 0.4856 0.0422 0.041 Uiso 1.00 1 c R H(14) H 0.266(4) 0.705(3) 0.120(3) 0.065(9) Uiso 1.00 1 c . H(15) H 0.167(4) 0.771(3) 0.317(3) 0.058(9) Uiso 1.00 1 c . H(16) H 0.007(4) 0.715(3) 0.234(3) 0.055(8) Uiso 1.00 1 c . 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 P(1) 0.0298(3) 0.0247(3) 0.0274(3) -0.0015(2) -0.0119(2) 0.0001(2) N(1) 0.0324(8) 0.0301(9) 0.0315(9) -0.0046(7) -0.0141(7) 0.0013(6) C(1) 0.0297(10) 0.0343(10) 0.0256(9) -0.0008(8) -0.0125(7) -0.0019(7) C(2) 0.0301(9) 0.0257(9) 0.0312(9) -0.0042(8) -0.0112(7) 0.0016(7) C(3) 0.0260(9) 0.0267(9) 0.0325(10) -0.0048(7) -0.0128(7) 0.0010(7) C(4) 0.0311(10) 0.0319(11) 0.0338(10) -0.0024(8) -0.0104(8) -0.0013(8) C(5) 0.0360(11) 0.0284(11) 0.0436(12) -0.0011(9) -0.0130(9) -0.0032(9) C(6) 0.0380(11) 0.0275(10) 0.0510(13) -0.0027(8) -0.0204(9) 0.0060(9) C(7) 0.0400(11) 0.0377(11) 0.0366(11) -0.0076(9) -0.0183(9) 0.0053(9) C(8) 0.0271(9) 0.0301(10) 0.0274(9) -0.0029(7) -0.0089(7) -0.0028(7) C(9) 0.0357(10) 0.0310(11) 0.0377(11) -0.0069(8) -0.0169(8) 0.0037(8) C(10) 0.0378(11) 0.0322(11) 0.0606(15) -0.0090(9) -0.0206(10) -0.0047(10) C(11) 0.0377(12) 0.0459(14) 0.0504(14) -0.0091(10) -0.0149(10) -0.0174(11) C(12) 0.0436(12) 0.0558(15) 0.0339(11) -0.0131(11) -0.0148(9) -0.0088(10) C(13) 0.0352(10) 0.0369(11) 0.0296(10) -0.0069(8) -0.0117(8) 0.0007(8) B(1) 0.0444(14) 0.0284(11) 0.0462(14) -0.0034(10) -0.0246(12) 0.0050(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C(1) P(1) C(2) 106.09(10) yes . . C(1) P(1) C(8) 106.80(10) yes . . C(1) P(1) B(1) 112.46(10) yes . . C(2) P(1) C(8) 105.88(9) yes . . C(2) P(1) B(1) 110.27(12) yes . . C(8) P(1) B(1) 114.78(13) yes . . C(3) N(1) C(7) 117.79(16) yes . . P(1) C(1) C(1) 111.22(15) yes . 2_566 P(1) C(2) C(3) 116.21(16) yes . . N(1) C(3) C(2) 116.05(16) yes . . N(1) C(3) C(4) 122.48(19) yes . . C(2) C(3) C(4) 121.47(19) yes . . C(3) C(4) C(5) 118.6(2) yes . . C(4) C(5) C(6) 119.40(19) yes . . C(5) C(6) C(7) 118.3(2) yes . . N(1) C(7) C(6) 123.4(2) yes . . P(1) C(8) C(9) 121.90(19) yes . . P(1) C(8) C(13) 118.16(17) yes . . C(9) C(8) C(13) 119.8(2) yes . . C(8) C(9) C(10) 120.1(2) yes . . C(9) C(10) C(11) 119.7(2) yes . . C(10) C(11) C(12) 120.8(2) yes . . C(11) C(12) C(13) 119.6(2) yes . . C(8) C(13) C(12) 119.9(2) yes . . P(1) C(1) H(1) 109.7 no . . P(1) C(1) H(2) 108.8 no . . C(1) C(1) H(1) 110.5 no 2_566 . C(1) C(1) H(2) 108.4 no 2_566 . H(1) C(1) H(2) 108.0 no . . P(1) C(2) H(3) 107.8 no . . P(1) C(2) H(4) 107.8 no . . C(3) C(2) H(3) 107.8 no . . C(3) C(2) H(4) 107.8 no . . H(3) C(2) H(4) 109.5 no . . C(3) C(4) H(5) 120.7 no . . C(5) C(4) H(5) 120.7 no . . C(4) C(5) H(6) 120.3 no . . C(6) C(5) H(6) 120.3 no . . C(5) C(6) H(7) 120.8 no . . C(7) C(6) H(7) 120.8 no . . N(1) C(7) H(8) 118.3 no . . C(6) C(7) H(8) 118.3 no . . C(8) C(9) H(9) 119.9 no . . C(10) C(9) H(9) 119.9 no . . C(9) C(10) H(10) 120.1 no . . C(11) C(10) H(10) 120.1 no . . C(10) C(11) H(11) 119.6 no . . C(12) C(11) H(11) 119.6 no . . C(11) C(12) H(12) 120.2 no . . C(13) C(12) H(12) 120.2 no . . C(8) C(13) H(13) 120.0 no . . C(12) C(13) H(13) 120.0 no . . P(1) B(1) H(14) 108.4(16) no . . P(1) B(1) H(15) 100.7(15) no . . P(1) B(1) H(16) 108.2(16) no . . H(14) B(1) H(15) 115(2) no . . H(14) B(1) H(16) 111(2) no . . H(15) B(1) H(16) 113(2) no . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_2 P(1) C(1) 1.8232(18) yes . P(1) C(2) 1.825(2) yes . P(1) C(8) 1.813(2) yes . P(1) B(1) 1.920(2) yes . N(1) C(3) 1.343(2) yes . N(1) C(7) 1.339(2) yes . C(1) C(1) 1.532(3) yes 2_566 C(2) C(3) 1.507(2) yes . C(3) C(4) 1.392(2) yes . C(4) C(5) 1.385(3) yes . C(5) C(6) 1.377(3) yes . C(6) C(7) 1.387(3) yes . C(8) C(9) 1.386(3) yes . C(8) C(13) 1.394(3) yes . C(9) C(10) 1.393(4) yes . C(10) C(11) 1.381(4) yes . C(11) C(12) 1.384(4) yes . C(12) C(13) 1.396(4) yes . C(1) H(1) 0.992 no . C(1) H(2) 0.991 no . C(2) H(3) 0.950 no . C(2) H(4) 0.950 no . C(4) H(5) 0.950 no . C(5) H(6) 0.950 no . C(6) H(7) 0.950 no . C(7) H(8) 0.950 no . C(9) H(9) 0.950 no . C(10) H(10) 0.950 no . C(11) H(11) 0.950 no . C(12) H(12) 0.950 no . C(13) H(13) 0.950 no . B(1) H(14) 1.14(3) no . B(1) H(15) 1.15(3) no . B(1) H(16) 1.13(3) no . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 N(1) C(2) 3.394(3) 2_666 C(2) N(1) 3.394(3) 2_666 C(4) C(11) 3.575(3) 1_655 C(5) C(10) 3.395(3) 1_655 C(5) C(11) 3.472(3) 1_655 C(10) C(5) 3.395(3) 1_455 C(10) C(11) 3.513(3) 2_655 C(11) C(4) 3.575(3) 1_455 C(11) C(5) 3.472(3) 1_455 C(11) C(10) 3.513(3) 2_655 N(1) H(2) 3.237 2_666 N(1) H(4) 2.457 2_666 N(1) H(15) 3.52(3) 2_666 C(2) H(4) 3.599 2_666 C(2) H(13) 3.396 2_665 C(3) H(2) 3.339 2_666 C(3) H(4) 3.380 2_666 C(4) H(11) 3.268 2_655 C(4) H(14) 3.45(3) 2_665 C(5) H(10) 3.390 1_655 C(5) H(11) 3.528 1_655 C(5) H(11) 3.040 2_655 C(5) H(15) 3.45(3) 1_645 C(5) H(16) 3.25(3) 1_645 C(6) H(8) 3.427 2_656 C(6) H(9) 3.245 2_656 C(6) H(15) 3.27(2) 1_645 C(6) H(16) 3.33(2) 1_645 C(7) H(4) 3.155 2_666 C(7) H(7) 3.489 2_656 C(7) H(9) 3.500 2_656 C(7) H(10) 3.399 2_656 C(7) H(15) 3.05(4) 2_666 C(9) H(7) 3.316 2_656 C(9) H(8) 3.513 2_656 C(10) H(6) 3.147 1_455 C(10) H(8) 3.306 2_656 C(10) H(11) 3.172 2_655 C(10) H(15) 3.56(3) 1_545 C(11) H(5) 3.301 1_455 C(11) H(6) 3.095 1_455 C(11) H(6) 3.390 2_655 C(11) H(10) 3.259 2_655 C(11) H(11) 3.549 2_655 C(12) H(3) 3.239 2_665 C(12) H(5) 3.290 1_455 C(12) H(13) 3.322 2_565 C(12) H(16) 3.22(3) 2_565 C(13) H(3) 2.959 2_665 C(13) H(12) 3.587 2_565 C(13) H(13) 3.424 2_565 B(1) H(5) 3.447 2_665 B(1) H(6) 3.013 1_465 B(1) H(7) 3.159 1_465 B(1) H(10) 3.295 1_565 B(1) H(12) 3.402 2_565 H(1) H(4) 3.420 2_666 H(1) H(7) 3.130 2_656 H(2) N(1) 3.237 2_666 H(2) C(3) 3.339 2_666 H(2) H(4) 3.197 2_666 H(3) C(12) 3.239 2_665 H(3) C(13) 2.959 2_665 H(3) H(12) 2.986 2_665 H(3) H(13) 2.455 2_665 H(3) H(14) 3.354 2_665 H(4) N(1) 2.457 2_666 H(4) C(2) 3.599 2_666 H(4) C(3) 3.380 2_666 H(4) C(7) 3.155 2_666 H(4) H(1) 3.420 2_666 H(4) H(2) 3.197 2_666 H(4) H(4) 3.000 2_666 H(4) H(8) 3.095 2_666 H(4) H(12) 3.364 2_665 H(5) C(11) 3.301 1_655 H(5) C(12) 3.290 1_655 H(5) B(1) 3.447 2_665 H(5) H(11) 3.415 1_655 H(5) H(11) 3.040 2_655 H(5) H(12) 3.392 1_655 H(5) H(13) 3.082 2_665 H(5) H(14) 2.545 2_665 H(5) H(16) 3.431 2_665 H(6) C(10) 3.147 1_655 H(6) C(11) 3.095 1_655 H(6) C(11) 3.390 2_655 H(6) B(1) 3.013 1_645 H(6) H(10) 3.013 1_655 H(6) H(11) 2.930 1_655 H(6) H(11) 2.611 2_655 H(6) H(12) 3.362 2_655 H(6) H(14) 3.175 1_645 H(6) H(15) 2.981 1_645 H(6) H(16) 2.603 1_645 H(7) C(7) 3.489 2_656 H(7) C(9) 3.316 2_656 H(7) B(1) 3.159 1_645 H(7) H(1) 3.130 2_656 H(7) H(8) 3.406 2_656 H(7) H(9) 2.509 2_656 H(7) H(10) 3.501 2_656 H(7) H(15) 2.618 1_645 H(7) H(16) 2.784 1_645 H(8) C(6) 3.427 2_656 H(8) C(9) 3.513 2_656 H(8) C(10) 3.306 2_656 H(8) H(4) 3.095 2_666 H(8) H(7) 3.406 2_656 H(8) H(9) 2.998 2_656 H(8) H(10) 2.574 2_656 H(8) H(12) 3.420 1_556 H(8) H(15) 2.726 2_666 H(9) C(6) 3.245 2_656 H(9) C(7) 3.500 2_656 H(9) H(7) 2.509 2_656 H(9) H(8) 2.998 2_656 H(10) C(5) 3.390 1_455 H(10) C(7) 3.399 2_656 H(10) C(11) 3.259 2_655 H(10) B(1) 3.295 1_545 H(10) H(6) 3.013 1_455 H(10) H(7) 3.501 2_656 H(10) H(8) 2.574 2_656 H(10) H(11) 3.041 2_655 H(10) H(14) 3.074 1_545 H(10) H(15) 2.705 1_545 H(11) C(4) 3.268 2_655 H(11) C(5) 3.528 1_455 H(11) C(5) 3.040 2_655 H(11) C(10) 3.172 2_655 H(11) C(11) 3.549 2_655 H(11) H(5) 3.415 1_455 H(11) H(5) 3.040 2_655 H(11) H(6) 2.930 1_455 H(11) H(6) 2.611 2_655 H(11) H(10) 3.041 2_655 H(11) H(14) 3.480 1_545 H(12) C(13) 3.587 2_565 H(12) B(1) 3.402 2_565 H(12) H(3) 2.986 2_665 H(12) H(4) 3.364 2_665 H(12) H(5) 3.392 1_455 H(12) H(6) 3.362 2_655 H(12) H(8) 3.420 1_554 H(12) H(13) 2.915 2_565 H(12) H(14) 3.579 2_565 H(12) H(16) 2.396 2_565 H(13) C(2) 3.396 2_665 H(13) C(12) 3.322 2_565 H(13) C(13) 3.424 2_565 H(13) H(3) 2.455 2_665 H(13) H(5) 3.082 2_665 H(13) H(12) 2.915 2_565 H(13) H(13) 3.097 2_565 H(14) C(4) 3.45(3) 2_665 H(14) H(3) 3.354 2_665 H(14) H(5) 2.545 2_665 H(14) H(6) 3.175 1_465 H(14) H(10) 3.074 1_565 H(14) H(11) 3.480 1_565 H(14) H(12) 3.579 2_565 H(15) N(1) 3.52(3) 2_666 H(15) C(5) 3.45(3) 1_465 H(15) C(6) 3.27(2) 1_465 H(15) C(7) 3.05(4) 2_666 H(15) C(10) 3.56(3) 1_565 H(15) H(6) 2.981 1_465 H(15) H(7) 2.618 1_465 H(15) H(8) 2.726 2_666 H(15) H(10) 2.705 1_565 H(16) C(5) 3.25(3) 1_465 H(16) C(6) 3.33(2) 1_465 H(16) C(12) 3.22(3) 2_565 H(16) H(5) 3.431 2_665 H(16) H(6) 2.603 1_465 H(16) H(7) 2.784 1_465 H(16) H(12) 2.396 2_565 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 _geom_torsion_site_symmetry_4 C(1) P(1) C(2) C(3) 62.83(18) . C(2) P(1) C(1) C(1) -177.98(15) 2_566 C(1) P(1) C(8) C(9) -46.16(19) . C(1) P(1) C(8) C(13) 137.30(16) . C(8) P(1) C(1) C(1) -65.36(17) 2_566 B(1) P(1) C(1) C(1) 61.4(2) 2_566 C(2) P(1) C(8) C(9) 66.59(18) . C(2) P(1) C(8) C(13) -109.94(17) . C(8) P(1) C(2) C(3) -50.42(18) . B(1) P(1) C(2) C(3) -175.14(17) . B(1) P(1) C(8) C(9) -171.53(17) . B(1) P(1) C(8) C(13) 11.9(2) . C(3) N(1) C(7) C(6) 0.4(4) . C(7) N(1) C(3) C(2) 179.2(2) . C(7) N(1) C(3) C(4) 0.1(3) . P(1) C(2) C(3) N(1) -74.2(2) . P(1) C(2) C(3) C(4) 104.9(2) . N(1) C(3) C(4) C(5) -0.7(4) . C(2) C(3) C(4) C(5) -179.7(2) . C(3) C(4) C(5) C(6) 0.7(4) . C(4) C(5) C(6) C(7) -0.2(4) . C(5) C(6) C(7) N(1) -0.4(4) . P(1) C(8) C(9) C(10) -175.06(17) . P(1) C(8) C(13) C(12) 174.84(18) . C(9) C(8) C(13) C(12) -1.8(3) . C(13) C(8) C(9) C(10) 1.4(3) . C(8) C(9) C(10) C(11) -0.1(2) . C(9) C(10) C(11) C(12) -0.9(3) . C(10) C(11) C(12) C(13) 0.6(3) . C(11) C(12) C(13) C(8) 0.8(3) .