# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2006 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'May 13 13:53:31 2004' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; loop_ _publ_author_name _publ_author_address 'Wolfgang Scherer' ; Institut fuer Physik Universitaet Augsburg Universitaetsstrasse 1 D-86159 Augsburg, Germany ; 'Georg Eickerling' ; Institut fuer Physik Universitaet Augsburg Universitaetsstrasse 1 D-86159 Augsburg, Germany ; 'Dmitry Shorokhov' ; Institut fuer Physik Universitaet Augsburg Universitaetsstrasse 1 D-86159 Augsburg, Germany ; 'Emanuel Gullo' ; Department of Chemistry University of Bath Claverton Down Bath BA2 7AY, U.K. ; 'G. Sean McGrady' ; Department of Chemistry University of New Brunswick Fredericton, N.B. E3B 6E2, Canada ; ; P.Sirsch ; ; Department of Chemistry University of New Brunswick Fredericton, N.B. E3B 6E2, Canada ; _publ_contact_author_name 'Sean McGrady' _publ_contact_author_address ; Department of Chemistry University of New Brunswick Fredericton, N.B. E3B 6E2 CANADA ; _publ_contact_author_email SMCGRADY@UNB.CA _publ_section_title ; Valence Shell Charge Concentrations and the Dewar-Chatt-Duncanson Bonding Model ; # Insert blank lines between references _publ_section_references ; Blessing, R.H. (1995), Acta Cryst. A51, 33-37. COLLECT. Data Collection Software. Nonius BV, 1998. Koritsanszky, T., Howard, S.T., Richter, T., Mallinson, P.R., Su, Z., and Hansen, N.K. (1995). XD - a computer program package for multipole refinement and analysis of charge densities from diffraction data. Otwinowski, Z., Minor, W., Processing of X-ray Diffraction Data Collected in Oscillation Mode, Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p. 307-326, 1997, Carter, C.W., Jr., Sweet, R.M., Eds., Academic Press. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of Gottingen, Germany, 1997. Spek, A.L. (1990). Acta Cryst. A46, C-34. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; #=============================================================================== data_shelx _database_code_depnum_ccdc_archive 'CCDC 276956' #=============================================================================== #=============================================================================== # 5. CHEMICAL DATA #=============================================================================== _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H44 Ni P2' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C20 H44 Ni P2' _chemical_formula_weight 405.18 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni Ni 0.3393 1.1124 ; For all non-hydrogen atoms both the core and the valence scattering function were calculated from Hartree-Fock atomic wavefunctions. The deformation density was described by a multipole model in terms of spherical harmonics multiplied by Slater-type radial functions with energy-optimised exponents. Z. Su, P. Coppens Acta Cryst., 1998, A54, 646 ; P P 0.1023 0.0942 ; For all non-hydrogen atoms both the core and the valence scattering function were calculated from Hartree-Fock atomic wavefunctions. The deformation density was described by a multipole model in terms of spherical harmonics multiplied by Slater-type radial functions with energy-optimised exponents. Z. Su, P. Coppens Acta Cryst., 1998, A54, 646 The n(l) parameters of the radial functions for P were taken as 4,6,6,7,7 for l=0,1,2,3,4 respectively as proposed by G.R. Moss, M. Souhassou, R.H. Blessing, E. Espinosa, C. Lecomte Acta. Cryst., 1995, B51, 650. ; H H 0.0000 0.0000 'Stewart et al., J. Chem. Phys. 1965, 42, 3175' C C 0.0033 0.0016 ; For all non-hydrogen atoms both the core and the valence scattering function were calculated from Hartree-Fock atomic wavefunctions. The deformation density was described by a multipole model in terms of spherical harmonics multiplied by Slater-type radial functions with energy-optimised exponents. Z. Su, P. Coppens Acta Cryst., 1998, A54, 646 ; #=============================================================================== # 6. CRYSTAL DATA #=============================================================================== _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.1610(1) _cell_length_b 19.7390(1) _cell_length_c 14.5160(1) _cell_angle_alpha 90 _cell_angle_beta 104.8640(4) _cell_angle_gamma 90 _cell_volume 2260.13(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110 _cell_measurement_reflns_used 65900 _cell_measurement_theta_min -40.3 _cell_measurement_theta_max 40.3 _exptl_crystal_description fragment _exptl_crystal_colour yellow _exptl_crystal_size_max 0.64 _exptl_crystal_size_mid 0.56 _exptl_crystal_size_min 0.46 _exptl_crystal_density_diffrn 1.191 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.999 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SORTAV (R.H.Blessing 1995)' _exptl_absorpt_correction_T_min 0.605 _exptl_absorpt_correction_T_max 0.654 _publ_section_exptl_prep ; the crystal was fixed in a capillary with perfluorinated ether and transfered to the diffractometer ; _publ_section_exptl_refinement ; Straight forward after integration with the program NPROCESS; source: 'Denzo-SMN (Nonius)' All hydrogen atoms could be located in the difference Fourier maps and refined freely. ; #=============================================================================== # 7. EXPERIMENTAL DATA #=============================================================================== _diffrn_ambient_temperature 110 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_source 'NONIUS FR 591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Kappa CCD (Nonius)' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 18 # 9 for binned mode _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% 0 # number of measured reflections (redundant set) _diffrn_reflns_number 262409 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0605 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 57.90 _diffrn_reflns_theta_full 57.90 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _reflns_number_total 31967 _reflns_number_gt 25501 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Kappa CCD (Nonius, 2000)' _computing_cell_refinement 'Denzo and HKL (Nonius, 2001)' _computing_data_reduction 'Denzo and HKL (Nonius,2001)' _computing_structure_solution 'SIR-92 (Giacovazzo, 1994)' _computing_structure_refinement 'XD (Koritsanszky et al, 1995)' _computing_molecular_graphics 'PLATON (Spek, 2000)' _computing_publication_material 'PLATON (Spek, 2000)' #=============================================================================== # 8. REFINEMENT DATA #=============================================================================== _refine_special_details ; For details of the XD multipole refinement see the Supporting Information ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details w=1/[\s^2^(Fo)] _refine_ls_hydrogen_treatment noref _refine_ls_d_res_high 0.5 _refine_ls_number_reflns 15032 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0692 _refine_ls_wR_factor_ref 0.0205 _refine_ls_goodness_of_fit_ref 0.739 _refine_ls_restrained_S_all 0.739 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.103 _refine_diff_density_min -0.315 _refine_diff_density_rms 0.084 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS #=============================================================================== loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv NI 0.392324(6) 0.131743(3) 0.759493(5) 1.0000 0.011 P(1) 0.37941(1) 0.16173(0) 0.61430(1) 1.0000 0.011 P(2) 0.53331(1) 0.04005(0) 0.74997(1) 1.0000 0.011 C(1) 0.27511(6) 0.19687(2) 0.82341(3) 1.0000 0.020 C(2) 0.34656(6) 0.14302(2) 0.88553(3) 1.0000 0.020 C(3) 0.51838(5) 0.10106(2) 0.57076(3) 1.0000 0.015 C(4) 0.53334(5) 0.03199(2) 0.62186(3) 1.0000 0.015 C(5) 0.47618(5) 0.24632(2) 0.59655(3) 1.0000 0.017 C(6) 0.52565(6) 0.25627(2) 0.50219(4) 1.0000 0.026 C(7) 0.35526(6) 0.30309(2) 0.60922(3) 1.0000 0.025 C(8) 0.63868(6) 0.25254(2) 0.67806(4) 1.0000 0.024 C(9) 0.16589(5) 0.15380(2) 0.52437(3) 1.0000 0.017 C(10) 0.12002(6) 0.07817(3) 0.51866(4) 1.0000 0.026 C(11) 0.15823(6) 0.17869(3) 0.42346(3) 1.0000 0.026 C(12) 0.02973(5) 0.19024(3) 0.56211(3) 1.0000 0.025 C(13) 0.76624(5) 0.03822(2) 0.81603(3) 1.0000 0.016 C(14) 0.85755(5) 0.08922(3) 0.76679(4) 1.0000 0.026 C(15) 0.78497(6) 0.06356(3) 0.91824(3) 1.0000 0.026 C(16) 0.85612(5) -0.03018(2) 0.81930(3) 1.0000 0.023 C(17) 0.43283(5) -0.04273(2) 0.77292(3) 1.0000 0.015 C(18) 0.24153(5) -0.03445(2) 0.72969(3) 1.0000 0.021 C(19) 0.48852(6) -0.10662(2) 0.72863(3) 1.0000 0.023 C(20) 0.46092(6) -0.05217(2) 0.88067(3) 1.0000 0.023 H(3A) 0.47269 0.09375 0.49345 1.0000 0.017 H(3B) 0.64346 0.12546 0.58524 1.0000 0.017 H(4A) 0.64400 0.00273 0.61453 1.0000 0.016 H(4B) 0.42179 0.00097 0.58907 1.0000 0.016 H(6A) 0.41580 0.25990 0.43979 1.0000 0.036 H(6B) 0.60653 0.21531 0.48720 1.0000 0.036 H(6C) 0.60038 0.30293 0.50649 1.0000 0.036 H(7A) 0.42179 0.35164 0.61097 1.0000 0.035 H(7B) 0.31258 0.29594 0.67446 1.0000 0.035 H(7C) 0.24331 0.30665 0.54821 1.0000 0.035 H(8A) 0.68465 0.30491 0.68016 1.0000 0.036 H(8B) 0.73829 0.21778 0.66866 1.0000 0.036 H(8C) 0.61443 0.24032 0.74738 1.0000 0.036 H(10A) -0.01052 0.07259 0.47486 1.0000 0.040 H(10B) 0.13014 0.05729 0.59022 1.0000 0.040 H(10C) 0.20644 0.04916 0.48661 1.0000 0.040 H(11A) 0.26393 0.15735 0.39872 1.0000 0.039 H(11B) 0.16529 0.23440 0.42215 1.0000 0.039 H(11C) 0.03740 0.16179 0.37656 1.0000 0.039 H(12A) 0.05108 0.24526 0.57021 1.0000 0.036 H(12B) 0.03416 0.17009 0.63338 1.0000 0.036 H(12C) -0.09545 0.18153 0.51319 1.0000 0.036 H(14A) 0.98951 0.09334 0.80889 1.0000 0.038 H(14B) 0.79746 0.13956 0.76056 1.0000 0.038 H(14C) 0.85691 0.07184 0.69468 1.0000 0.038 H(15A) 0.72721 0.02968 0.96109 1.0000 0.039 H(15B) 0.72847 0.11434 0.91548 1.0000 0.039 H(15C) 0.92090 0.06853 0.95321 1.0000 0.039 H(16A) 0.99071 -0.02103 0.85363 1.0000 0.034 H(16B) 0.84385 -0.05087 0.74736 1.0000 0.034 H(16C) 0.80638 -0.06831 0.86010 1.0000 0.034 H(18A) 0.21309 -0.03280 0.65155 1.0000 0.030 H(18B) 0.19613 0.01290 0.75460 1.0000 0.030 H(18C) 0.17416 -0.07785 0.74989 1.0000 0.030 H(19A) 0.41509 -0.14948 0.74484 1.0000 0.033 H(19B) 0.62522 -0.11747 0.75142 1.0000 0.033 H(19C) 0.46345 -0.10187 0.65068 1.0000 0.033 H(20A) 0.42505 -0.00678 0.91483 1.0000 0.034 H(20B) 0.59245 -0.06461 0.91858 1.0000 0.034 H(20C) 0.37817 -0.09353 0.89205 1.0000 0.034 H(1a) 0.33336 0.24711 0.83254 1.0000 0.023 H(1b) 0.13815 0.19911 0.79335 1.0000 0.023 H(2a) 0.26557 0.10282 0.90094 1.0000 0.023 H(2b) 0.45992 0.15313 0.94271 1.0000 0.023 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 0.01092(2) 0.01070(2) 0.00971(2) 0.00003(2) 0.00345(2) -0.00134(2) P(1) 0.01297(3) 0.00971(3) 0.01072(3) 0.00062(2) 0.00380(2) 0.00031(2) P(2) 0.01099(3) 0.01047(3) 0.01006(3) 0.00043(2) 0.00304(2) 0.00003(2) C(1) 0.0209(2) 0.0186(2) 0.0194(1) 0.0032(1) 0.0082(1) -0.0039(1) C(2) 0.0219(2) 0.0253(2) 0.0129(1) 0.0024(1) 0.0068(1) -0.0012(1) C(3) 0.0195(1) 0.0128(1) 0.0126(1) 0.0024(1) 0.0076(1) 0.0006(1) C(4) 0.0193(1) 0.0116(1) 0.0122(1) 0.0022(1) 0.0063(1) -0.0007(1) C(5) 0.0195(1) 0.0113(1) 0.0204(1) -0.0003(1) 0.0079(1) 0.0018(1) C(6) 0.0298(2) 0.0211(2) 0.0267(2) 0.0011(1) 0.0157(2) 0.0081(1) C(7) 0.0298(2) 0.0117(1) 0.0320(2) 0.0036(1) 0.0135(2) 0.0017(1) C(8) 0.0236(2) 0.0170(2) 0.0300(2) -0.0068(1) 0.0032(2) -0.0010(1) C(9) 0.0166(1) 0.0175(1) 0.0154(1) 0.0009(1) 0.0002(1) 0.0023(1) C(10) 0.0234(2) 0.0203(2) 0.0297(2) -0.0044(1) -0.0071(1) 0.0006(1) C(11) 0.0284(2) 0.0319(2) 0.0150(1) 0.0046(2) 0.0002(1) 0.0052(1) C(12) 0.0159(1) 0.0298(2) 0.0273(2) 0.0043(1) 0.0046(1) 0.0041(2) C(13) 0.0118(1) 0.0173(1) 0.0175(1) 0.0005(1) 0.0019(1) 0.0015(1) C(14) 0.0148(1) 0.0262(2) 0.0348(2) -0.0039(1) 0.0031(1) 0.0098(2) C(15) 0.0198(2) 0.0355(2) 0.0195(2) -0.0005(2) -0.0024(1) -0.0070(2) C(16) 0.0166(1) 0.0217(2) 0.0288(2) 0.0062(1) 0.0050(1) 0.0047(1) C(17) 0.0156(1) 0.0128(1) 0.0141(1) -0.0012(1) 0.0039(1) 0.0015(1) C(18) 0.0150(1) 0.0200(2) 0.0256(2) -0.0037(1) 0.0036(1) 0.0022(1) C(19) 0.0280(2) 0.0122(1) 0.0265(2) 0.0005(1) 0.0088(1) -0.0004(1) C(20) 0.0280(2) 0.0249(2) 0.0152(1) -0.0057(1) 0.0058(1) 0.0051(1) #=============================================================================== # 10. MOLECULAR GEOMETRY #=============================================================================== _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag NI P(1) 2.16550(11) 1_555 1_555 yes NI P(2) 2.16811(11) 1_555 1_555 yes NI C(1) 1.9708(4) 1_555 1_555 yes NI C(2) 1.9715(4) 1_555 1_555 yes P(1) C(3) 1.8676(4) 1_555 1_555 yes P(2) C(4) 1.8664(4) 1_555 1_555 yes C(1) C(2) 1.4190(7) 1_555 1_555 yes C(1) H(1a) 1.0930 1_555 1_555 yes C(1) H(1b) 1.0915 1_555 1_555 yes C(2) H(2a) 1.0919 1_555 1_555 yes C(2) H(2b) 1.0911 1_555 1_555 yes C(3) H(3A) 1.0975 1_555 1_555 yes C(3) H(3B) 1.0990 1_555 1_555 yes C(4) H(4A) 1.1000 1_555 1_555 yes C(4) H(4B) 1.0990 1_555 1_555 yes C(5) C(6) 1.5367(6) 1_555 1_555 yes C(5) C(7) 1.5350(6) 1_555 1_555 yes C(5) C(8) 1.5391(6) 1_555 1_555 yes C(6) H(6A) 1.1012 1_555 1_555 yes C(6) H(6B) 1.1003 1_555 1_555 yes C(6) H(6C) 1.0975 1_555 1_555 yes C(7) H(7A) 1.0986 1_555 1_555 yes C(7) H(7B) 1.0987 1_555 1_555 yes C(7) H(7C) 1.0995 1_555 1_555 yes C(8) H(8A) 1.0974 1_555 1_555 yes C(8) H(8B) 1.0987 1_555 1_555 yes C(8) H(8C) 1.1009 1_555 1_555 yes C(9) C(10) 1.5362(6) 1_555 1_555 yes C(9) C(11) 1.5311(6) 1_555 1_555 yes C(9) C(12) 1.5377(6) 1_555 1_555 yes C(10) H(10A) 1.0971 1_555 1_555 yes C(10) H(10B) 1.1008 1_555 1_555 yes C(10) H(10C) 1.1000 1_555 1_555 yes C(11) H(11A) 1.0998 1_555 1_555 yes C(11) H(11B) 1.1015 1_555 1_555 yes C(11) H(11C) 1.0967 1_555 1_555 yes C(12) H(12A) 1.1014 1_555 1_555 yes C(12) H(12B) 1.1002 1_555 1_555 yes C(12) H(12C) 1.0979 1_555 1_555 yes C(13) C(14) 1.5339(6) 1_555 1_555 yes C(13) C(15) 1.5359(6) 1_555 1_555 yes C(13) C(16) 1.5313(6) 1_555 1_555 yes C(14) H(14A) 1.0964 1_555 1_555 yes C(14) H(14B) 1.1015 1_555 1_555 yes C(14) H(14C) 1.1003 1_555 1_555 yes C(15) H(15A) 1.0985 1_555 1_555 yes C(15) H(15B) 1.0997 1_555 1_555 yes C(15) H(15C) 1.0996 1_555 1_555 yes C(16) H(16A) 1.0984 1_555 1_555 yes C(16) H(16B) 1.1017 1_555 1_555 yes C(16) H(16C) 1.0979 1_555 1_555 yes C(17) C(18) 1.5347(6) 1_555 1_555 yes C(17) C(19) 1.5363(6) 1_555 1_555 yes C(17) C(20) 1.5328(5) 1_555 1_555 yes C(18) H(18A) 1.0984 1_555 1_555 yes C(18) H(18B) 1.1001 1_555 1_555 yes C(18) H(18C) 1.0977 1_555 1_555 yes C(19) H(19A) 1.0967 1_555 1_555 yes C(19) H(19B) 1.1002 1_555 1_555 yes C(19) H(19C) 1.1010 1_555 1_555 yes C(20) H(20A) 1.0994 1_555 1_555 yes C(20) H(20B) 1.1011 1_555 1_555 yes C(20) H(20C) 1.0987 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) NI P(2) 93.456(5) 1_555 1_555 1_555 yes NI P(1) C(3) 105.781(12) 1_555 1_555 1_555 yes NI P(2) C(4) 105.687(12) 1_555 1_555 1_555 yes P(1) NI C(1) 111.81(1) 1_555 1_555 1_555 yes P(1) NI C(2) 154.00(1) 1_555 1_555 1_555 yes P(2) NI C(1) 154.72(1) 1_555 1_555 1_555 yes P(2) NI C(2) 112.54(1) 1_555 1_555 1_555 yes C(1) NI C(2) 42.19(2) 1_555 1_555 1_555 yes C(2) C(1) H(1a) 120.50 1_555 1_555 1_555 yes C(2) C(1) H(1b) 119.74 1_555 1_555 1_555 yes H(1a) C(1) H(1b) 112.38 1_555 1_555 1_555 yes C(1) C(2) H(2a) 120.19 1_555 1_555 1_555 yes C(1) C(2) H(2b) 118.45 1_555 1_555 1_555 yes H(2a) C(2) H(2b) 114.63 1_555 1_555 1_555 yes P(1) C(3) H(3A) 110.73 1_555 1_555 1_555 yes P(1) C(3) H(3B) 105.61 1_555 1_555 1_555 yes H(3A) C(3) H(3B) 107.97 1_555 1_555 1_555 yes P(2) C(4) H(4A) 110.55 1_555 1_555 1_555 yes P(2) C(4) H(4B) 105.50 1_555 1_555 1_555 yes H(4A) C(4) H(4B) 105.96 1_555 1_555 1_555 yes C(6) C(5) C(7) 109.72(3) 1_555 1_555 1_555 yes C(6) C(5) C(8) 107.67(4) 1_555 1_555 1_555 yes C(7) C(5) C(8) 107.66(4) 1_555 1_555 1_555 yes C(5) C(6) H(6A) 113.39 1_555 1_555 1_555 yes C(5) C(6) H(6B) 112.98 1_555 1_555 1_555 yes C(5) C(6) H(6C) 109.02 1_555 1_555 1_555 yes H(6A) C(6) H(6B) 106.75 1_555 1_555 1_555 yes H(6A) C(6) H(6C) 108.39 1_555 1_555 1_555 yes H(6B) C(6) H(6C) 105.97 1_555 1_555 1_555 yes C(5) C(7) H(7A) 108.08 1_555 1_555 1_555 yes C(5) C(7) H(7B) 111.42 1_555 1_555 1_555 yes C(5) C(7) H(7C) 112.15 1_555 1_555 1_555 yes H(7A) C(7) H(7B) 110.87 1_555 1_555 1_555 yes H(7A) C(7) H(7C) 105.45 1_555 1_555 1_555 yes H(7B) C(7) H(7C) 108.71 1_555 1_555 1_555 yes C(5) C(8) H(8A) 108.51 1_555 1_555 1_555 yes C(5) C(8) H(8B) 111.95 1_555 1_555 1_555 yes C(5) C(8) H(8C) 111.33 1_555 1_555 1_555 yes H(8A) C(8) H(8B) 109.46 1_555 1_555 1_555 yes H(8A) C(8) H(8C) 108.75 1_555 1_555 1_555 yes H(8B) C(8) H(8C) 106.79 1_555 1_555 1_555 yes C(10) C(9) C(11) 108.10(4) 1_555 1_555 1_555 yes C(10) C(9) C(12) 106.59(4) 1_555 1_555 1_555 yes C(11) C(9) C(12) 109.57(3) 1_555 1_555 1_555 yes C(9) C(10) H(10A) 108.41 1_555 1_555 1_555 yes C(9) C(10) H(10B) 110.77 1_555 1_555 1_555 yes C(9) C(10) H(10C) 110.79 1_555 1_555 1_555 yes H(10A) C(10) H(10B) 109.63 1_555 1_555 1_555 yes H(10A) C(10) H(10C) 109.59 1_555 1_555 1_555 yes H(10B) C(10) H(10C) 107.65 1_555 1_555 1_555 yes C(9) C(11) H(11A) 110.28 1_555 1_555 1_555 yes C(9) C(11) H(11B) 110.32 1_555 1_555 1_555 yes C(9) C(11) H(11C) 107.81 1_555 1_555 1_555 yes H(11A) C(11) H(11B) 109.14 1_555 1_555 1_555 yes H(11A) C(11) H(11C) 109.66 1_555 1_555 1_555 yes H(11B) C(11) H(11C) 109.62 1_555 1_555 1_555 yes C(9) C(12) H(12A) 112.97 1_555 1_555 1_555 yes C(9) C(12) H(12B) 108.27 1_555 1_555 1_555 yes C(9) C(12) H(12C) 109.50 1_555 1_555 1_555 yes H(12A) C(12) H(12B) 106.86 1_555 1_555 1_555 yes H(12A) C(12) H(12C) 108.60 1_555 1_555 1_555 yes H(12B) C(12) H(12C) 110.63 1_555 1_555 1_555 yes C(14) C(13) C(15) 107.25(4) 1_555 1_555 1_555 yes C(14) C(13) C(16) 107.88(3) 1_555 1_555 1_555 yes C(15) C(13) C(16) 109.21(4) 1_555 1_555 1_555 yes C(13) C(14) H(14A) 108.31 1_555 1_555 1_555 yes C(13) C(14) H(14B) 111.78 1_555 1_555 1_555 yes C(13) C(14) H(14C) 110.75 1_555 1_555 1_555 yes H(14A) C(14) H(14B) 109.38 1_555 1_555 1_555 yes H(14A) C(14) H(14C) 108.52 1_555 1_555 1_555 yes H(14B) C(14) H(14C) 108.05 1_555 1_555 1_555 yes C(13) C(15) H(15A) 113.45 1_555 1_555 1_555 yes C(13) C(15) H(15B) 108.95 1_555 1_555 1_555 yes C(13) C(15) H(15C) 108.28 1_555 1_555 1_555 yes H(15A) C(15) H(15B) 109.80 1_555 1_555 1_555 yes H(15A) C(15) H(15C) 108.76 1_555 1_555 1_555 yes H(15B) C(15) H(15C) 107.42 1_555 1_555 1_555 yes C(13) C(16) H(16A) 106.53 1_555 1_555 1_555 yes C(13) C(16) H(16B) 111.78 1_555 1_555 1_555 yes C(13) C(16) H(16C) 112.38 1_555 1_555 1_555 yes H(16A) C(16) H(16B) 109.16 1_555 1_555 1_555 yes H(16A) C(16) H(16C) 109.45 1_555 1_555 1_555 yes H(16B) C(16) H(16C) 107.51 1_555 1_555 1_555 yes C(18) C(17) C(19) 107.18(3) 1_555 1_555 1_555 yes C(18) C(17) C(20) 107.48(3) 1_555 1_555 1_555 yes C(19) C(17) C(20) 110.14(3) 1_555 1_555 1_555 yes C(17) C(18) H(18A) 110.41 1_555 1_555 1_555 yes C(17) C(18) H(18B) 110.43 1_555 1_555 1_555 yes C(17) C(18) H(18C) 109.53 1_555 1_555 1_555 yes H(18A) C(18) H(18B) 108.34 1_555 1_555 1_555 yes H(18A) C(18) H(18C) 108.14 1_555 1_555 1_555 yes H(18B) C(18) H(18C) 109.95 1_555 1_555 1_555 yes C(17) C(19) H(19A) 107.87 1_555 1_555 1_555 yes C(17) C(19) H(19B) 114.84 1_555 1_555 1_555 yes C(17) C(19) H(19C) 111.30 1_555 1_555 1_555 yes H(19A) C(19) H(19B) 110.67 1_555 1_555 1_555 yes H(19A) C(19) H(19C) 108.57 1_555 1_555 1_555 yes H(19B) C(19) H(19C) 103.43 1_555 1_555 1_555 yes C(17) C(20) H(20A) 111.95 1_555 1_555 1_555 yes C(17) C(20) H(20B) 114.11 1_555 1_555 1_555 yes C(17) C(20) H(20C) 107.87 1_555 1_555 1_555 yes H(20A) C(20) H(20B) 107.14 1_555 1_555 1_555 yes H(20A) C(20) H(20C) 107.02 1_555 1_555 1_555 yes H(20B) C(20) H(20C) 108.49 1_555 1_555 1_555 yes # End of Crystallographic Information File