data_complex1 _audit_creation_date 2014-02-28 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Kotohiro NOMURA' _publ_contact_author_email 'ktnomura@tmu.ac.jp' _publ_contact_author_fax '+82426772547' _publ_contact_author_phone '+82426772547' _publ_contact_author_address '1-1 Minami Osawa, Hachioji, Tokyo 192-0397, Japan' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; 1-1 Minami Osawa, Hachioji, Tokyo 192-0397, Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_SX150a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H54 N P2 Si2 V' _chemical_formula_moiety 'C24 H54 N P2 Si2 V' _chemical_formula_weight 525.76 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 10.339(3) _cell_length_b 10.355(3) _cell_length_c 17.415(5) _cell_angle_alpha 101.924(3) _cell_angle_beta 101.373(7) _cell_angle_gamma 105.836(13) _cell_volume 1690.1(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4812 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.440 _exptl_crystal_size_mid 0.370 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.033 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 572.00 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.827 _exptl_absorpt_correction_T_max 0.995 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.827 _diffrn_reflns_number 17839 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_theta_max 27.62 _diffrn_reflns_theta_full 27.62 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7765 _reflns_number_gt 6564 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0598 _refine_ls_wR_factor_ref 0.1813 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7765 _refine_ls_number_parameters 284 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0944P)^2^+2.9505P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.750 _refine_diff_density_min -0.880 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Si' 'Si' 0.0817 0.0704 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'V' 'V' 0.3005 0.5294 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 V1 V 0.01517(6) 0.64915(6) 0.70200(3) 0.01160(14) Uani 1.0 2 d . . . P1 P 0.15424(10) 0.49287(10) 0.68993(6) 0.0157(2) Uani 1.0 2 d . . . P2 P -0.13966(10) 0.79247(10) 0.69672(6) 0.0157(2) Uani 1.0 2 d . . . Si1 Si 0.26052(12) 0.89771(12) 0.63751(6) 0.0207(3) Uani 1.0 2 d . . . Si2 Si -0.29344(11) 0.35917(11) 0.66809(6) 0.0179(3) Uani 1.0 2 d . . . N1 N 0.0815(4) 0.7116(4) 0.80355(18) 0.0181(6) Uani 1.0 2 d . . . C1 C 0.1296(4) 0.7541(4) 0.8915(2) 0.0160(7) Uani 1.0 2 d . . . C2 C 0.0182(4) 0.7970(4) 0.9284(3) 0.0173(8) Uani 1.0 2 d . . . C3 C 0.1555(5) 0.6326(4) 0.9226(3) 0.0182(8) Uani 1.0 2 d . . . C4 C 0.2653(4) 0.8790(4) 0.9212(3) 0.0206(8) Uani 1.0 2 d . . . C5 C 0.0683(5) 0.8434(4) 1.0220(3) 0.0190(8) Uani 1.0 2 d . . . C6 C 0.0934(5) 0.7213(5) 1.0520(3) 0.0234(8) Uani 1.0 2 d . . . C7 C 0.2048(5) 0.6782(5) 1.0168(3) 0.0228(9) Uani 1.0 2 d . . . C8 C 0.3413(5) 0.8022(5) 1.0442(3) 0.0267(9) Uani 1.0 2 d . . . C9 C 0.3158(4) 0.9240(5) 1.0150(3) 0.0230(9) Uani 1.0 2 d . . . C10 C 0.2043(5) 0.9659(5) 1.0498(3) 0.0225(8) Uani 1.0 2 d . . . C11 C -0.1652(4) 0.4689(4) 0.6272(3) 0.0195(7) Uani 1.0 2 d . . . C12 C -0.2644(6) 0.4244(6) 0.7811(3) 0.0352(12) Uani 1.0 2 d . . . C13 C -0.4760(5) 0.3469(5) 0.6176(3) 0.0257(9) Uani 1.0 2 d . . . C14 C -0.2899(5) 0.1741(5) 0.6481(4) 0.0354(11) Uani 1.0 2 d . . . C15 C 0.1190(4) 0.7544(5) 0.6471(3) 0.0205(8) Uani 1.0 2 d . . . C16 C 0.3612(6) 1.0200(6) 0.7400(3) 0.0386(12) Uani 1.0 2 d . . . C17 C 0.1867(6) 0.9966(6) 0.5717(3) 0.0345(11) Uani 1.0 2 d . . . C18 C 0.3813(5) 0.8270(6) 0.5868(3) 0.0303(10) Uani 1.0 2 d . . . C19 C 0.3384(4) 0.5807(5) 0.7426(3) 0.0238(9) Uani 1.0 2 d . . . C20 C 0.1162(5) 0.3380(5) 0.7272(3) 0.0288(10) Uani 1.0 2 d . . . C21 C 0.1618(5) 0.4179(6) 0.5865(3) 0.0315(11) Uani 1.0 2 d . . . C22 C -0.0447(5) 0.9763(5) 0.7492(3) 0.0234(9) Uani 1.0 2 d . . . C23 C -0.2203(5) 0.8000(5) 0.5949(3) 0.0276(10) Uani 1.0 2 d . . . C24 C -0.2894(5) 0.7605(5) 0.7402(3) 0.0237(9) Uani 1.0 2 d . . . H7A H -0.0010 0.8746 0.9084 0.0208 Uiso 1.0 2 calc R . . H7B H -0.0697 0.7170 0.9104 0.0208 Uiso 1.0 2 calc R . . H8A H 0.2275 0.6040 0.9003 0.0219 Uiso 1.0 2 calc R . . H8B H 0.0684 0.5516 0.9040 0.0219 Uiso 1.0 2 calc R . . H9A H -0.2196 0.5037 0.5876 0.0234 Uiso 1.0 2 calc R . . H9B H -0.1276 0.4046 0.5950 0.0234 Uiso 1.0 2 calc R . . H10 H 0.0712 0.7060 0.5918 0.0246 Uiso 1.0 2 calc R . . H11 H 0.2219 0.5987 1.0367 0.0273 Uiso 1.0 2 calc R . . H12A H 0.0236 1.0136 0.7208 0.0280 Uiso 1.0 2 calc R . . H12B H 0.0038 0.9853 0.8054 0.0280 Uiso 1.0 2 calc R . . H12C H -0.1105 1.0288 0.7496 0.0280 Uiso 1.0 2 calc R . . H13A H -0.2721 0.8664 0.5997 0.0331 Uiso 1.0 2 calc R . . H13B H -0.2846 0.7071 0.5628 0.0331 Uiso 1.0 2 calc R . . H13C H -0.1476 0.8304 0.5678 0.0331 Uiso 1.0 2 calc R . . H15A H 0.2367 0.9956 1.1101 0.0270 Uiso 1.0 2 calc R . . H15B H 0.1882 1.0458 1.0313 0.0270 Uiso 1.0 2 calc R . . H16A H 0.3902 0.5153 0.7329 0.0286 Uiso 1.0 2 calc R . . H16B H 0.3493 0.6136 0.8012 0.0286 Uiso 1.0 2 calc R . . H16C H 0.3749 0.6605 0.7219 0.0286 Uiso 1.0 2 calc R . . H17A H -0.3332 0.8326 0.7361 0.0284 Uiso 1.0 2 calc R . . H17B H -0.2575 0.7635 0.7976 0.0284 Uiso 1.0 2 calc R . . H17C H -0.3574 0.6684 0.7101 0.0284 Uiso 1.0 2 calc R . . H18A H 0.3759 0.8308 1.1044 0.0321 Uiso 1.0 2 calc R . . H18B H 0.4132 0.7743 1.0214 0.0321 Uiso 1.0 2 calc R . . H19A H 0.0055 0.6414 1.0343 0.0281 Uiso 1.0 2 calc R . . H19B H 0.1249 0.7493 1.1122 0.0281 Uiso 1.0 2 calc R . . H20A H 0.2491 0.9580 0.9017 0.0248 Uiso 1.0 2 calc R . . H20B H 0.3381 0.8531 0.8984 0.0248 Uiso 1.0 2 calc R . . H21A H 0.0685 0.3562 0.5536 0.0378 Uiso 1.0 2 calc R . . H21B H 0.2266 0.3643 0.5889 0.0378 Uiso 1.0 2 calc R . . H21C H 0.1942 0.4933 0.5617 0.0378 Uiso 1.0 2 calc R . . H22A H 0.0215 0.2753 0.6978 0.0345 Uiso 1.0 2 calc R . . H22B H 0.1232 0.3660 0.7856 0.0345 Uiso 1.0 2 calc R . . H22C H 0.1834 0.2895 0.7183 0.0345 Uiso 1.0 2 calc R . . H23 H 0.4045 1.0050 1.0335 0.0276 Uiso 1.0 2 calc R . . H24A H -0.5012 0.2950 0.5600 0.0309 Uiso 1.0 2 calc R . . H24B H -0.4814 0.4411 0.6219 0.0309 Uiso 1.0 2 calc R . . H24C H -0.5409 0.2983 0.6446 0.0309 Uiso 1.0 2 calc R . . H25A H 0.3264 0.7527 0.5370 0.0364 Uiso 1.0 2 calc R . . H25B H 0.4350 0.7893 0.6240 0.0364 Uiso 1.0 2 calc R . . H25C H 0.4454 0.9023 0.5732 0.0364 Uiso 1.0 2 calc R . . H26A H 0.4303 1.1005 0.7336 0.0464 Uiso 1.0 2 calc R . . H26B H 0.4092 0.9717 0.7726 0.0464 Uiso 1.0 2 calc R . . H26C H 0.2972 1.0522 0.7676 0.0464 Uiso 1.0 2 calc R . . H27A H -0.1949 0.1750 0.6705 0.0425 Uiso 1.0 2 calc R . . H27B H -0.3194 0.1299 0.5892 0.0425 Uiso 1.0 2 calc R . . H27C H -0.3535 0.1214 0.6741 0.0425 Uiso 1.0 2 calc R . . H28A H -0.2815 0.5140 0.7939 0.0422 Uiso 1.0 2 calc R . . H28B H -0.1679 0.4370 0.8091 0.0422 Uiso 1.0 2 calc R . . H28C H -0.3287 0.3564 0.7995 0.0422 Uiso 1.0 2 calc R . . H29A H 0.1278 1.0404 0.5979 0.0415 Uiso 1.0 2 calc R . . H29B H 0.1306 0.9322 0.5185 0.0415 Uiso 1.0 2 calc R . . H29C H 0.2632 1.0689 0.5642 0.0415 Uiso 1.0 2 calc R . . H31 H -0.0044 0.8720 1.0447 0.0228 Uiso 1.0 2 calc R . . 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 V1 0.0111(3) 0.0119(3) 0.0113(3) 0.0030(2) 0.0027(2) 0.0034(2) P1 0.0142(5) 0.0171(5) 0.0147(5) 0.0060(4) 0.0032(4) 0.0018(4) P2 0.0168(5) 0.0164(5) 0.0142(5) 0.0083(4) 0.0024(4) 0.0031(4) Si1 0.0186(6) 0.0210(6) 0.0164(5) -0.0032(4) 0.0047(4) 0.0052(4) Si2 0.0132(5) 0.0167(5) 0.0203(5) 0.0007(4) 0.0021(4) 0.0060(4) N1 0.0218(16) 0.0195(16) 0.0148(14) 0.0115(13) 0.0036(13) 0.0033(12) C1 0.0166(17) 0.0185(18) 0.0112(15) 0.0055(14) 0.0014(13) 0.0031(14) C2 0.0149(17) 0.0191(18) 0.0170(18) 0.0067(15) 0.0015(14) 0.0040(15) C3 0.025(2) 0.0175(18) 0.0133(17) 0.0104(16) 0.0023(15) 0.0034(14) C4 0.0198(19) 0.0216(19) 0.0175(18) 0.0029(15) 0.0048(15) 0.0042(15) C5 0.0214(19) 0.0199(19) 0.0166(18) 0.0077(16) 0.0063(15) 0.0046(15) C6 0.032(3) 0.023(2) 0.0153(17) 0.0090(17) 0.0068(16) 0.0066(15) C7 0.034(3) 0.023(2) 0.0154(18) 0.0155(18) 0.0042(17) 0.0070(16) C8 0.025(2) 0.037(3) 0.0165(19) 0.0162(19) -0.0013(16) 0.0022(18) C9 0.0161(18) 0.028(2) 0.0169(18) 0.0021(16) -0.0016(14) 0.0014(16) C10 0.022(2) 0.0208(19) 0.0189(19) 0.0065(16) 0.0013(16) -0.0010(16) C11 0.0143(17) 0.0198(19) 0.0239(18) 0.0051(14) 0.0047(15) 0.0060(16) C12 0.037(3) 0.035(3) 0.020(2) -0.006(2) 0.0001(18) 0.0106(19) C13 0.0172(19) 0.025(2) 0.028(3) 0.0040(17) 0.0038(17) -0.0003(18) C14 0.028(3) 0.025(3) 0.057(4) 0.0068(19) 0.013(3) 0.021(3) C15 0.0187(19) 0.022(2) 0.0219(18) 0.0057(15) 0.0069(15) 0.0083(16) C16 0.034(3) 0.043(3) 0.021(2) -0.007(3) 0.0076(19) -0.001(2) C17 0.040(3) 0.028(3) 0.034(3) 0.005(2) 0.010(2) 0.015(2) C18 0.018(2) 0.038(3) 0.028(3) -0.0015(18) 0.0089(17) 0.005(2) C19 0.0149(18) 0.030(3) 0.022(2) 0.0066(17) 0.0018(15) 0.0027(17) C20 0.027(3) 0.021(2) 0.040(3) 0.0083(18) 0.0056(19) 0.0144(19) C21 0.030(3) 0.041(3) 0.021(2) 0.019(2) 0.0047(18) -0.0048(19) C22 0.027(2) 0.0182(19) 0.024(2) 0.0061(16) 0.0067(17) 0.0065(16) C23 0.035(3) 0.033(3) 0.020(2) 0.022(2) 0.0021(18) 0.0068(18) C24 0.0202(19) 0.023(2) 0.027(2) 0.0080(17) 0.0064(17) 0.0042(17) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 V1 P1 2.4452(15) yes . . V1 P2 2.4634(15) yes . . V1 N1 1.680(3) yes . . V1 C11 2.190(3) yes . . V1 C15 1.857(5) yes . . P1 C19 1.821(4) yes . . P1 C20 1.827(6) yes . . P1 C21 1.834(5) yes . . P2 C22 1.825(4) yes . . P2 C23 1.831(5) yes . . P2 C24 1.834(5) yes . . Si1 C15 1.840(5) yes . . Si1 C16 1.868(4) yes . . Si1 C17 1.874(7) yes . . Si1 C18 1.882(6) yes . . Si2 C11 1.856(5) yes . . Si2 C12 1.879(5) yes . . Si2 C13 1.877(5) yes . . Si2 C14 1.887(6) yes . . N1 C1 1.446(5) yes . . C1 C2 1.545(7) yes . . C1 C3 1.535(7) yes . . C1 C4 1.534(5) yes . . C2 C5 1.538(6) yes . . C3 C7 1.547(6) yes . . C4 C9 1.540(6) yes . . C5 C6 1.528(7) yes . . C5 C10 1.525(5) yes . . C6 C7 1.532(8) yes . . C7 C8 1.536(6) yes . . C8 C9 1.521(8) yes . . C9 C10 1.525(7) yes . . C2 H7A 0.990 no . . C2 H7B 0.990 no . . C3 H8A 0.990 no . . C3 H8B 0.990 no . . C4 H20A 0.990 no . . C4 H20B 0.990 no . . C5 H31 1.000 no . . C6 H19A 0.990 no . . C6 H19B 0.990 no . . C7 H11 1.000 no . . C8 H18A 0.990 no . . C8 H18B 0.990 no . . C9 H23 1.000 no . . C10 H15A 0.990 no . . C10 H15B 0.990 no . . C11 H9A 0.990 no . . C11 H9B 0.990 no . . C12 H28A 0.980 no . . C12 H28B 0.980 no . . C12 H28C 0.980 no . . C13 H24A 0.980 no . . C13 H24B 0.980 no . . C13 H24C 0.980 no . . C14 H27A 0.980 no . . C14 H27B 0.980 no . . C14 H27C 0.980 no . . C15 H10 0.950 no . . C16 H26A 0.980 no . . C16 H26B 0.980 no . . C16 H26C 0.980 no . . C17 H29A 0.980 no . . C17 H29B 0.980 no . . C17 H29C 0.980 no . . C18 H25A 0.980 no . . C18 H25B 0.980 no . . C18 H25C 0.980 no . . C19 H16A 0.980 no . . C19 H16B 0.980 no . . C19 H16C 0.980 no . . C20 H22A 0.980 no . . C20 H22B 0.980 no . . C20 H22C 0.980 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H12A 0.980 no . . C22 H12B 0.980 no . . C22 H12C 0.980 no . . C23 H13A 0.980 no . . C23 H13B 0.980 no . . C23 H13C 0.980 no . . C24 H17A 0.980 no . . C24 H17B 0.980 no . . C24 H17C 0.980 no . . 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_2 _geom_angle_site_symmetry_3 P1 V1 P2 173.09(4) yes . . . P1 V1 N1 93.31(14) yes . . . P1 V1 C11 86.81(13) yes . . . P1 V1 C15 89.10(16) yes . . . P2 V1 N1 93.52(14) yes . . . P2 V1 C11 87.95(13) yes . . . P2 V1 C15 89.26(16) yes . . . N1 V1 C11 131.32(17) yes . . . N1 V1 C15 111.79(16) yes . . . C11 V1 C15 116.89(16) yes . . . V1 P1 C19 112.77(17) yes . . . V1 P1 C20 120.94(19) yes . . . V1 P1 C21 116.0(2) yes . . . C19 P1 C20 101.7(3) yes . . . C19 P1 C21 101.7(3) yes . . . C20 P1 C21 101.2(3) yes . . . V1 P2 C22 111.75(17) yes . . . V1 P2 C23 115.69(19) yes . . . V1 P2 C24 121.67(17) yes . . . C22 P2 C23 102.1(3) yes . . . C22 P2 C24 101.5(2) yes . . . C23 P2 C24 101.5(3) yes . . . C15 Si1 C16 110.3(3) yes . . . C15 Si1 C17 110.2(3) yes . . . C15 Si1 C18 110.6(3) yes . . . C16 Si1 C17 109.1(3) yes . . . C16 Si1 C18 109.7(3) yes . . . C17 Si1 C18 107.0(3) yes . . . C11 Si2 C12 113.86(19) yes . . . C11 Si2 C13 110.8(2) yes . . . C11 Si2 C14 111.8(3) yes . . . C12 Si2 C13 107.6(3) yes . . . C12 Si2 C14 106.1(3) yes . . . C13 Si2 C14 106.2(2) yes . . . V1 N1 C1 174.8(3) yes . . . N1 C1 C2 110.1(4) yes . . . N1 C1 C3 110.1(3) yes . . . N1 C1 C4 110.7(4) yes . . . C2 C1 C3 108.2(4) yes . . . C2 C1 C4 108.5(3) yes . . . C3 C1 C4 109.1(4) yes . . . C1 C2 C5 110.8(4) yes . . . C1 C3 C7 109.8(4) yes . . . C1 C4 C9 110.5(4) yes . . . C2 C5 C6 108.9(4) yes . . . C2 C5 C10 109.6(4) yes . . . C6 C5 C10 109.3(4) yes . . . C5 C6 C7 109.3(4) yes . . . C3 C7 C6 110.1(4) yes . . . C3 C7 C8 108.7(4) yes . . . C6 C7 C8 109.8(4) yes . . . C7 C8 C9 109.8(4) yes . . . C4 C9 C8 109.1(4) yes . . . C4 C9 C10 109.4(4) yes . . . C8 C9 C10 109.5(4) yes . . . C5 C10 C9 110.2(4) yes . . . V1 C11 Si2 124.5(2) yes . . . V1 C15 Si1 155.9(3) yes . . . C1 C2 H7A 109.495 no . . . C1 C2 H7B 109.492 no . . . C5 C2 H7A 109.494 no . . . C5 C2 H7B 109.488 no . . . H7A C2 H7B 108.075 no . . . C1 C3 H8A 109.702 no . . . C1 C3 H8B 109.696 no . . . C7 C3 H8A 109.695 no . . . C7 C3 H8B 109.695 no . . . H8A C3 H8B 108.196 no . . . C1 C4 H20A 109.557 no . . . C1 C4 H20B 109.560 no . . . C9 C4 H20A 109.555 no . . . C9 C4 H20B 109.553 no . . . H20A C4 H20B 108.101 no . . . C2 C5 H31 109.671 no . . . C6 C5 H31 109.663 no . . . C10 C5 H31 109.668 no . . . C5 C6 H19A 109.811 no . . . C5 C6 H19B 109.808 no . . . C7 C6 H19A 109.816 no . . . C7 C6 H19B 109.815 no . . . H19A C6 H19B 108.255 no . . . C3 C7 H11 109.453 no . . . C6 C7 H11 109.445 no . . . C8 C7 H11 109.446 no . . . C7 C8 H18A 109.714 no . . . C7 C8 H18B 109.705 no . . . C9 C8 H18A 109.711 no . . . C9 C8 H18B 109.710 no . . . H18A C8 H18B 108.194 no . . . C4 C9 H23 109.645 no . . . C8 C9 H23 109.625 no . . . C10 C9 H23 109.635 no . . . C5 C10 H15A 109.610 no . . . C5 C10 H15B 109.612 no . . . C9 C10 H15A 109.614 no . . . C9 C10 H15B 109.619 no . . . H15A C10 H15B 108.139 no . . . V1 C11 H9A 106.207 no . . . V1 C11 H9B 106.201 no . . . Si2 C11 H9A 106.203 no . . . Si2 C11 H9B 106.201 no . . . H9A C11 H9B 106.375 no . . . Si2 C12 H28A 109.474 no . . . Si2 C12 H28B 109.474 no . . . Si2 C12 H28C 109.473 no . . . H28A C12 H28B 109.474 no . . . H28A C12 H28C 109.462 no . . . H28B C12 H28C 109.470 no . . . Si2 C13 H24A 109.476 no . . . Si2 C13 H24B 109.469 no . . . Si2 C13 H24C 109.471 no . . . H24A C13 H24B 109.475 no . . . H24A C13 H24C 109.473 no . . . H24B C13 H24C 109.464 no . . . Si2 C14 H27A 109.467 no . . . Si2 C14 H27B 109.463 no . . . Si2 C14 H27C 109.473 no . . . H27A C14 H27B 109.470 no . . . H27A C14 H27C 109.477 no . . . H27B C14 H27C 109.476 no . . . V1 C15 H10 102.043 no . . . Si1 C15 H10 102.032 no . . . Si1 C16 H26A 109.479 no . . . Si1 C16 H26B 109.472 no . . . Si1 C16 H26C 109.471 no . . . H26A C16 H26B 109.467 no . . . H26A C16 H26C 109.472 no . . . H26B C16 H26C 109.466 no . . . Si1 C17 H29A 109.477 no . . . Si1 C17 H29B 109.470 no . . . Si1 C17 H29C 109.463 no . . . H29A C17 H29B 109.471 no . . . H29A C17 H29C 109.473 no . . . H29B C17 H29C 109.473 no . . . Si1 C18 H25A 109.464 no . . . Si1 C18 H25B 109.467 no . . . Si1 C18 H25C 109.464 no . . . H25A C18 H25B 109.475 no . . . H25A C18 H25C 109.481 no . . . H25B C18 H25C 109.477 no . . . P1 C19 H16A 109.470 no . . . P1 C19 H16B 109.466 no . . . P1 C19 H16C 109.477 no . . . H16A C19 H16B 109.467 no . . . H16A C19 H16C 109.481 no . . . H16B C19 H16C 109.467 no . . . P1 C20 H22A 109.476 no . . . P1 C20 H22B 109.472 no . . . P1 C20 H22C 109.471 no . . . H22A C20 H22B 109.471 no . . . H22A C20 H22C 109.468 no . . . H22B C20 H22C 109.470 no . . . P1 C21 H21A 109.470 no . . . P1 C21 H21B 109.471 no . . . P1 C21 H21C 109.469 no . . . H21A C21 H21B 109.469 no . . . H21A C21 H21C 109.472 no . . . H21B C21 H21C 109.477 no . . . P2 C22 H12A 109.474 no . . . P2 C22 H12B 109.475 no . . . P2 C22 H12C 109.471 no . . . H12A C22 H12B 109.476 no . . . H12A C22 H12C 109.463 no . . . H12B C22 H12C 109.470 no . . . P2 C23 H13A 109.474 no . . . P2 C23 H13B 109.483 no . . . P2 C23 H13C 109.471 no . . . H13A C23 H13B 109.466 no . . . H13A C23 H13C 109.471 no . . . H13B C23 H13C 109.462 no . . . P2 C24 H17A 109.474 no . . . P2 C24 H17B 109.472 no . . . P2 C24 H17C 109.479 no . . . H17A C24 H17B 109.464 no . . . H17A C24 H17C 109.473 no . . . H17B C24 H17C 109.465 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 V1 P1 C19 -49.37(13) no . . . . N1 V1 P1 C20 71.11(13) no . . . . N1 V1 P1 C21 -166.03(12) no . . . . P1 V1 C11 Si2 98.8(3) no . . . . C11 V1 P1 C19 179.40(13) no . . . . C11 V1 P1 C20 -60.13(13) no . . . . C11 V1 P1 C21 62.73(13) no . . . . P1 V1 C15 Si1 -94.6(7) no . . . . C15 V1 P1 C19 62.40(12) no . . . . C15 V1 P1 C20 -177.12(11) no . . . . C15 V1 P1 C21 -54.26(12) no . . . . N1 V1 P2 C22 51.29(13) no . . . . N1 V1 P2 C23 167.60(12) no . . . . N1 V1 P2 C24 -68.59(13) no . . . . P2 V1 C11 Si2 -85.7(3) no . . . . C11 V1 P2 C22 -177.43(13) no . . . . C11 V1 P2 C23 -61.12(13) no . . . . C11 V1 P2 C24 62.69(13) no . . . . P2 V1 C15 Si1 92.1(7) no . . . . C15 V1 P2 C22 -60.49(12) no . . . . C15 V1 P2 C23 55.82(12) no . . . . C15 V1 P2 C24 179.63(11) no . . . . N1 V1 C11 Si2 7.2(4) no . . . . N1 V1 C15 Si1 -1.4(8) no . . . . C11 V1 C15 Si1 179.4(7) no . . . . C15 V1 C11 Si2 -173.9(3) no . . . . C16 Si1 C15 V1 -5.5(8) no . . . . C17 Si1 C15 V1 -126.0(7) no . . . . C18 Si1 C15 V1 116.0(7) no . . . . C12 Si2 C11 V1 4.7(4) no . . . . C13 Si2 C11 V1 126.1(3) no . . . . C14 Si2 C11 V1 -115.6(3) no . . . . N1 C1 C2 C5 -179.7(3) no . . . . N1 C1 C3 C7 -179.1(3) no . . . . N1 C1 C4 C9 179.8(4) no . . . . C2 C1 C3 C7 -58.7(4) no . . . . C3 C1 C2 C5 59.9(4) no . . . . C2 C1 C4 C9 58.9(5) no . . . . C4 C1 C2 C5 -58.4(4) no . . . . C3 C1 C4 C9 -58.8(5) no . . . . C4 C1 C3 C7 59.1(4) no . . . . C1 C2 C5 C6 -60.8(4) no . . . . C1 C2 C5 C10 58.8(5) no . . . . C1 C3 C7 C6 59.9(4) no . . . . C1 C3 C7 C8 -60.3(5) no . . . . C1 C4 C9 C8 59.6(5) no . . . . C1 C4 C9 C10 -60.1(5) no . . . . C2 C5 C6 C7 60.0(4) no . . . . C2 C5 C10 C9 -59.1(5) no . . . . C6 C5 C10 C9 60.2(5) no . . . . C10 C5 C6 C7 -59.7(4) no . . . . C5 C6 C7 C3 -60.1(4) no . . . . C5 C6 C7 C8 59.4(4) no . . . . C3 C7 C8 C9 61.1(5) no . . . . C6 C7 C8 C9 -59.3(5) no . . . . C7 C8 C9 C4 -60.6(5) no . . . . C7 C8 C9 C10 59.0(4) no . . . . C4 C9 C10 C5 59.7(5) no . . . . C8 C9 C10 C5 -59.8(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 C19 3.537(7) no . . N1 C22 3.556(7) no . . C1 C6 2.966(6) no . . C1 C8 2.944(6) no . . C1 C10 2.957(5) no . . C2 C7 2.919(7) no . . C2 C8 3.525(7) no . . C2 C9 2.935(5) no . . C3 C5 2.949(7) no . . C3 C9 2.941(5) no . . C3 C10 3.539(6) no . . C4 C5 2.937(7) no . . C4 C6 3.543(7) no . . C4 C7 2.936(7) no . . C5 C8 2.930(7) no . . C6 C9 2.935(7) no . . C7 C10 2.918(7) no . . C15 C21 3.599(8) no . . C15 C22 3.596(7) no . . V1 H28B 3.5643 no . . P1 H8A 3.4655 no . . P1 H9B 2.8422 no . . P1 H10 3.2471 no . . P2 H7A 3.5107 no . . P2 H9A 2.9867 no . . P2 H10 3.2955 no . . Si1 H12A 3.4395 no . . Si1 H16C 3.4620 no . . Si2 H17C 3.4068 no . . Si2 H22A 3.5620 no . . N1 H7A 2.6520 no . . N1 H7B 2.6569 no . . N1 H8A 2.6558 no . . N1 H8B 2.6433 no . . N1 H12B 3.1450 no . . N1 H16B 3.2036 no . . N1 H20A 2.6554 no . . N1 H20B 2.6578 no . . N1 H28B 3.3099 no . . C1 H11 3.3851 no . . C1 H12B 3.4768 no . . C1 H15B 3.2860 no . . C1 H16B 3.4669 no . . C1 H18B 3.2569 no . . C1 H19A 3.2919 no . . C1 H23 3.3883 no . . C1 H31 3.4004 no . . C2 H8A 3.3600 no . . C2 H8B 2.6953 no . . C2 H12B 3.1888 no . . C2 H15A 3.3619 no . . C2 H15B 2.7049 no . . C2 H17B 3.1636 no . . C2 H19A 2.6886 no . . C2 H19B 3.3574 no . . C2 H20A 2.6977 no . . C2 H20B 3.3615 no . . C3 H7A 3.3564 no . . C3 H7B 2.6873 no . . C3 H16B 3.2004 no . . C3 H18A 3.3672 no . . C3 H18B 2.6874 no . . C3 H19A 2.7192 no . . C3 H19B 3.3815 no . . C3 H20A 3.3597 no . . C3 H20B 2.7038 no . . C3 H22B 3.1448 no . . C3 H28B 3.3525 no . . C4 H7A 2.7042 no . . C4 H7B 3.3589 no . . C4 H8A 2.7023 no . . C4 H8B 3.3604 no . . C4 H15A 3.3619 no . . C4 H15B 2.6985 no . . C4 H16B 3.5104 no . . C4 H18A 3.3557 no . . C4 H18B 2.6818 no . . C4 H26B 3.4061 no . . C4 H26C 3.5343 no . . C5 H8B 3.2843 no . . C5 H11 3.3627 no . . C5 H18A 3.2695 no . . C5 H20A 3.2637 no . . C5 H23 3.3664 no . . C6 H7A 3.3530 no . . C6 H7B 2.6827 no . . C6 H8A 3.3778 no . . C6 H8B 2.7231 no . . C6 H15A 2.6849 no . . C6 H15B 3.3497 no . . C6 H18A 2.7131 no . . C6 H18B 3.3668 no . . C7 H7B 3.2418 no . . C7 H15A 3.2468 no . . C7 H20B 3.2762 no . . C7 H23 3.3687 no . . C7 H31 3.3651 no . . C8 H8A 2.6964 no . . C8 H8B 3.3652 no . . C8 H15A 2.6862 no . . C8 H15B 3.3452 no . . C8 H19A 3.3685 no . . C8 H19B 2.7114 no . . C8 H20A 3.3510 no . . C8 H20B 2.6933 no . . C9 H7A 3.2751 no . . C9 H8A 3.2709 no . . C9 H11 3.3643 no . . C9 H19B 3.2670 no . . C9 H31 3.3668 no . . C10 H7A 2.7098 no . . C10 H7B 3.3584 no . . C10 H18A 2.6920 no . . C10 H18B 3.3468 no . . C10 H19A 3.3506 no . . C10 H19B 2.6905 no . . C10 H20A 2.6984 no . . C10 H20B 3.3584 no . . C11 H10 3.2136 no . . C11 H13B 3.3353 no . . C11 H17C 3.5279 no . . C11 H21A 3.3142 no . . C11 H22A 3.3836 no . . C11 H24A 3.2855 no . . C11 H24B 3.1840 no . . C11 H27A 3.2335 no . . C11 H27B 3.2974 no . . C11 H28A 3.3490 no . . C11 H28B 3.2574 no . . C12 H7B 3.2193 no . . C12 H8B 3.4072 no . . C12 H17B 3.4435 no . . C12 H17C 3.3143 no . . C12 H24B 3.2724 no . . C12 H24C 3.0872 no . . C12 H27A 3.2257 no . . C12 H27C 3.0815 no . . C13 H9A 2.9124 no . . C13 H17C 3.1558 no . . C13 H27B 3.1241 no . . C13 H27C 3.1778 no . . C13 H28A 3.1515 no . . C13 H28C 3.2013 no . . C14 H9B 2.9498 no . . C14 H22A 2.9826 no . . C14 H24A 3.1077 no . . C14 H24C 3.1907 no . . C14 H28B 3.2308 no . . C14 H28C 3.0736 no . . C15 H9A 3.5454 no . . C15 H12A 3.2165 no . . C15 H13C 3.2029 no . . C15 H16C 3.1950 no . . C15 H21C 3.1727 no . . C15 H25A 3.1477 no . . C15 H25B 3.3007 no . . C15 H26B 3.2455 no . . C15 H26C 3.1634 no . . C15 H29A 3.2325 no . . C15 H29B 3.1798 no . . C16 H12A 3.4212 no . . C16 H20A 3.3637 no . . C16 H20B 3.5585 no . . C16 H25B 3.1582 no . . C16 H25C 3.2864 no . . C16 H29A 3.1832 no . . C16 H29C 3.2180 no . . C17 H10 3.0400 no . . C17 H12A 3.3646 no . . C17 H13C 3.3951 no . . C17 H25A 3.2461 no . . C17 H25C 3.0849 no . . C17 H26A 3.1497 no . . C17 H26C 3.2514 no . . C18 H10 3.1326 no . . C18 H16C 3.1920 no . . C18 H21C 3.3569 no . . C18 H26A 3.2445 no . . C18 H26B 3.1913 no . . C18 H29B 3.1906 no . . C18 H29C 3.1317 no . . C19 H8A 3.1687 no . . C19 H20B 3.4884 no . . C19 H21B 2.8998 no . . C19 H21C 3.0323 no . . C19 H22B 3.0171 no . . C19 H22C 2.9001 no . . C19 H25B 3.3769 no . . C20 H8A 3.3866 no . . C20 H9B 3.3829 no . . C20 H16A 2.8953 no . . C20 H16B 3.0194 no . . C20 H21A 3.0200 no . . C20 H21B 2.8929 no . . C20 H27A 3.0432 no . . C21 H9B 2.9914 no . . C21 H10 3.3503 no . . C21 H16A 2.8917 no . . C21 H16C 3.0349 no . . C21 H22A 3.0268 no . . C21 H22C 2.8835 no . . C22 H7A 3.1581 no . . C22 H13A 2.9163 no . . C22 H13C 3.0363 no . . C22 H17A 2.8868 no . . C22 H17B 3.0428 no . . C22 H26C 3.3386 no . . C22 H29A 3.5349 no . . C23 H9A 3.0468 no . . C23 H10 3.4182 no . . C23 H12A 2.9718 no . . C23 H12C 2.9745 no . . C23 H17A 2.9195 no . . C23 H17C 3.0141 no . . C24 H7A 3.4745 no . . C24 H7B 3.5502 no . . C24 H12B 3.0976 no . . C24 H12C 2.8371 no . . C24 H13A 2.8977 no . . C24 H13B 3.0366 no . . C24 H24B 3.3336 no . . C24 H28A 2.9096 no . . H7A H8B 3.5950 no . . H7A H12B 2.3218 no . . H7A H15B 2.5372 no . . H7A H17B 2.7354 no . . H7A H19A 3.5862 no . . H7A H20A 2.5272 no . . H7A H31 2.3869 no . . H7B H8A 3.5961 no . . H7B H8B 2.5100 no . . H7B H17B 2.6946 no . . H7B H19A 2.4987 no . . H7B H19B 3.5877 no . . H7B H28A 2.7028 no . . H7B H28B 2.8505 no . . H7B H31 2.3956 no . . H8A H11 2.3988 no . . H8A H16B 2.3317 no . . H8A H18A 3.5963 no . . H8A H18B 2.5022 no . . H8A H20B 2.5303 no . . H8A H22B 2.6253 no . . H8B H11 2.4016 no . . H8B H18B 3.5909 no . . H8B H19A 2.5465 no . . H8B H22B 2.7717 no . . H8B H28B 2.4747 no . . H9A H10 3.1390 no . . H9A H13B 2.4722 no . . H9A H13C 3.3663 no . . H9A H17C 3.2422 no . . H9A H24A 2.9935 no . . H9A H24B 2.8178 no . . H9B H10 3.2537 no . . H9B H21A 2.4220 no . . H9B H21C 3.4000 no . . H9B H22A 2.8976 no . . H9B H27A 2.9346 no . . H9B H27B 2.9596 no . . H10 H13C 2.8972 no . . H10 H21A 3.5363 no . . H10 H21C 2.8380 no . . H10 H25A 2.9311 no . . H10 H25B 3.5207 no . . H10 H29A 3.3259 no . . H10 H29B 2.8720 no . . H11 H18A 2.3873 no . . H11 H18B 2.3938 no . . H11 H19A 2.3911 no . . H11 H19B 2.3864 no . . H12A H13A 3.1153 no . . H12A H13C 2.8372 no . . H12A H26C 2.6762 no . . H12A H29A 2.6098 no . . H12B H17A 3.2627 no . . H12B H17B 2.9888 no . . H12B H20A 2.8697 no . . H12B H26C 3.1526 no . . H12C H13A 2.7147 no . . H12C H13C 3.2857 no . . H12C H17A 2.5532 no . . H12C H17B 3.1178 no . . H13A H17A 2.6424 no . . H13A H17C 3.1609 no . . H13B H17A 3.2221 no . . H13B H17C 2.8865 no . . H13B H24B 3.4244 no . . H13C H29A 2.9447 no . . H13C H29B 3.1326 no . . H15A H18A 2.5135 no . . H15A H18B 3.5910 no . . H15A H19A 3.5883 no . . H15A H19B 2.5071 no . . H15A H23 2.3822 no . . H15A H31 2.3837 no . . H15B H18A 3.5910 no . . H15B H19B 3.5906 no . . H15B H20A 2.5190 no . . H15B H20B 3.5965 no . . H15B H23 2.3811 no . . H15B H31 2.3786 no . . H16A H21B 2.6196 no . . H16A H21C 3.1833 no . . H16A H22B 3.1793 no . . H16A H22C 2.6295 no . . H16B H20B 2.7444 no . . H16B H22B 2.8815 no . . H16B H22C 3.1888 no . . H16C H20B 3.4510 no . . H16C H21B 3.1975 no . . H16C H21C 2.9080 no . . H16C H25A 3.5262 no . . H16C H25B 2.4451 no . . H16C H26B 3.0599 no . . H17B H28A 2.5134 no . . H17C H24B 2.3723 no . . H17C H28A 2.5486 no . . H18A H19B 2.5409 no . . H18A H20B 3.5929 no . . H18A H23 2.3751 no . . H18B H20A 3.5843 no . . H18B H20B 2.5038 no . . H18B H23 2.3831 no . . H19A H31 2.3884 no . . H19B H31 2.3883 no . . H20A H23 2.3959 no . . H20A H26B 3.0471 no . . H20A H26C 2.7903 no . . H20B H23 2.3923 no . . H20B H26B 2.8469 no . . H20B H26C 3.4142 no . . H21A H22A 2.8929 no . . H21A H22C 3.1689 no . . H21B H22A 3.1909 no . . H21B H22C 2.6103 no . . H21C H25A 2.8241 no . . H21C H25B 3.1886 no . . H22A H27A 2.1016 no . . H22A H27B 3.4008 no . . H22A H28B 3.5130 no . . H22B H27A 3.3100 no . . H22B H28B 3.3669 no . . H24A H27B 2.9071 no . . H24A H27C 3.3600 no . . H24B H28A 3.0956 no . . H24B H28C 3.5743 no . . H24C H27B 3.4008 no . . H24C H27C 3.0502 no . . H24C H28A 3.2437 no . . H24C H28C 2.9542 no . . H25A H29B 3.1151 no . . H25A H29C 3.4678 no . . H25B H26A 3.4070 no . . H25B H26B 2.9760 no . . H25C H26A 3.1665 no . . H25C H26B 3.5139 no . . H25C H29B 3.3235 no . . H25C H29C 2.8844 no . . H26A H29A 3.3421 no . . H26A H29C 3.0137 no . . H26C H29A 3.0838 no . . H26C H29C 3.5355 no . . H27A H28B 3.1429 no . . H27A H28C 3.3744 no . . H27C H28B 3.3922 no . . H27C H28C 2.8272 no . . Si2 H25A 3.4357 no . 2_566 C2 H15B 3.1163 no . 2_577 C2 H31 3.4088 no . 2_577 C3 H19A 3.1901 no . 2_567 C4 H23 3.1674 no . 2_677 C5 H7A 3.2352 no . 2_577 C5 H12B 3.4850 no . 2_577 C5 H15B 3.2159 no . 2_577 C5 H31 3.5570 no . 2_577 C6 H8B 3.1938 no . 2_567 C6 H19A 3.5180 no . 2_567 C6 H28B 3.2754 no . 2_567 C6 H28C 3.5642 no . 2_567 C7 H19A 3.2499 no . 2_567 C7 H28B 3.5296 no . 2_567 C7 H28C 3.3330 no . 2_567 C8 H23 3.5185 no . 2_677 C8 H26B 3.5623 no . 2_677 C8 H28C 3.4637 no . 2_567 C9 H20B 3.5119 no . 2_677 C9 H23 3.1103 no . 2_677 C10 H7A 3.1109 no . 2_577 C10 H17B 3.2734 no . 2_577 C10 H31 3.3905 no . 2_577 C11 H21C 3.3573 no . 2_566 C11 H25A 3.0879 no . 2_566 C12 H11 3.1835 no . 2_567 C12 H19B 3.2415 no . 2_567 C13 H13B 3.4297 no . 2_466 C13 H16A 3.1539 no . 1_455 C13 H21B 3.0774 no . 1_455 C13 H25A 3.4739 no . 2_566 C13 H29C 3.1768 no . 1_445 C14 H12C 3.1880 no . 1_545 C14 H13A 3.1894 no . 1_545 C14 H25A 3.4331 no . 2_566 C14 H25C 3.1603 no . 1_445 C14 H26A 3.4844 no . 1_445 C15 H21A 3.4282 no . 2_566 C16 H18A 3.1924 no . 2_677 C16 H27C 3.3556 no . 1_665 C17 H13C 3.3285 no . 2_576 C17 H22C 3.5514 no . 1_565 C17 H24C 3.3844 no . 1_665 C17 H27B 3.5253 no . 2_566 C18 H9B 3.5802 no . 2_566 C18 H13A 3.4509 no . 1_655 C18 H17A 3.5061 no . 1_655 C18 H24A 3.2323 no . 2_566 C18 H27B 3.1549 no . 2_566 C18 H27C 3.3170 no . 1_665 C19 H17C 3.2231 no . 1_655 C19 H24B 3.4254 no . 1_655 C20 H12A 3.2028 no . 1_545 C20 H12C 3.5608 no . 1_545 C20 H29A 3.4674 no . 1_545 C21 H9A 3.4177 no . 2_566 C21 H10 3.2868 no . 2_566 C21 H13B 3.2952 no . 2_566 C21 H13C 3.2618 no . 2_566 C21 H24B 3.5509 no . 1_655 C22 H15A 3.4592 no . 2_577 C22 H22A 3.3301 no . 1_565 C22 H27A 3.2547 no . 1_565 C22 H31 3.4813 no . 2_577 C23 H21B 3.2792 no . 2_566 C23 H24A 3.2909 no . 2_466 C23 H29C 3.3342 no . 2_576 C24 H15A 3.0725 no . 2_577 C24 H16A 3.5426 no . 1_455 C24 H16C 3.2693 no . 1_455 C24 H25B 3.2779 no . 1_455 H7A C5 3.2352 no . 2_577 H7A C10 3.1109 no . 2_577 H7A H15A 3.0839 no . 2_577 H7A H15B 2.6159 no . 2_577 H7A H31 2.5644 no . 2_577 H7B H15B 3.1092 no . 2_577 H8A H19A 3.5338 no . 2_567 H8B C6 3.1938 no . 2_567 H8B H11 3.4410 no . 2_567 H8B H19A 2.4724 no . 2_567 H8B H19B 3.1310 no . 2_567 H9A C21 3.4177 no . 2_566 H9A H21A 3.5142 no . 2_566 H9A H21C 2.6713 no . 2_566 H9A H25A 2.8368 no . 2_566 H9B C18 3.5802 no . 2_566 H9B H10 3.4358 no . 2_566 H9B H21C 3.1456 no . 2_566 H9B H25A 2.6317 no . 2_566 H10 C21 3.2868 no . 2_566 H10 H9B 3.4358 no . 2_566 H10 H21A 2.5073 no . 2_566 H10 H21C 3.2667 no . 2_566 H11 C12 3.1835 no . 2_567 H11 H8B 3.4410 no . 2_567 H11 H19A 2.7627 no . 2_567 H11 H28A 3.3981 no . 2_567 H11 H28B 2.9238 no . 2_567 H11 H28C 2.7393 no . 2_567 H12A C20 3.2028 no . 1_565 H12A H22A 2.8256 no . 1_565 H12A H22B 3.3821 no . 1_565 H12A H22C 2.8974 no . 1_565 H12A H27A 3.2478 no . 1_565 H12B C5 3.4850 no . 2_577 H12B H15A 3.1591 no . 2_577 H12B H19B 3.5356 no . 2_577 H12B H31 2.7190 no . 2_577 H12C C14 3.1880 no . 1_565 H12C C20 3.5608 no . 1_565 H12C H15A 3.0104 no . 2_577 H12C H19B 3.0219 no . 2_577 H12C H22A 2.9555 no . 1_565 H12C H22B 3.5101 no . 1_565 H12C H27A 2.4622 no . 1_565 H12C H27C 3.0814 no . 1_565 H12C H31 3.3803 no . 2_577 H13A C14 3.1894 no . 1_565 H13A C18 3.4509 no . 1_455 H13A H24A 3.0646 no . 2_466 H13A H25B 3.0526 no . 1_455 H13A H25C 3.0025 no . 1_455 H13A H27A 2.9938 no . 1_565 H13A H27B 2.9359 no . 1_565 H13A H27C 3.0975 no . 1_565 H13A H29B 3.4674 no . 2_576 H13A H29C 3.0758 no . 2_576 H13B C13 3.4297 no . 2_466 H13B C21 3.2952 no . 2_566 H13B H21A 3.4006 no . 2_566 H13B H21B 2.8187 no . 2_566 H13B H21C 3.1437 no . 2_566 H13B H24A 2.7508 no . 2_466 H13B H24B 3.3798 no . 2_466 H13B H25B 3.5302 no . 1_455 H13B H29C 3.5144 no . 2_576 H13C C17 3.3285 no . 2_576 H13C C21 3.2618 no . 2_566 H13C H21A 2.9542 no . 2_566 H13C H21B 2.8508 no . 2_566 H13C H21C 3.4817 no . 2_566 H13C H24A 3.5875 no . 2_466 H13C H29A 3.4405 no . 2_576 H13C H29B 3.1192 no . 2_576 H13C H29C 2.8959 no . 2_576 H15A C22 3.4592 no . 2_577 H15A C24 3.0725 no . 2_577 H15A H7A 3.0839 no . 2_577 H15A H12B 3.1591 no . 2_577 H15A H12C 3.0104 no . 2_577 H15A H17A 2.7100 no . 2_577 H15A H17B 2.6009 no . 2_577 H15B C2 3.1163 no . 2_577 H15B C5 3.2159 no . 2_577 H15B H7A 2.6159 no . 2_577 H15B H7B 3.1092 no . 2_577 H15B H17B 3.0400 no . 2_577 H15B H31 2.5391 no . 2_577 H16A C13 3.1539 no . 1_655 H16A C24 3.5426 no . 1_655 H16A H17C 2.8095 no . 1_655 H16A H24B 2.6543 no . 1_655 H16A H24C 2.7930 no . 1_655 H16A H28A 3.3550 no . 1_655 H16C C24 3.2693 no . 1_655 H16C H17A 2.9887 no . 1_655 H16C H17B 3.5423 no . 1_655 H16C H17C 2.7962 no . 1_655 H16C H24B 3.4107 no . 1_655 H17A C18 3.5061 no . 1_455 H17A H15A 2.7100 no . 2_577 H17A H16C 2.9887 no . 1_455 H17A H25B 2.6388 no . 1_455 H17A H26B 3.4578 no . 1_455 H17A H27C 3.4271 no . 1_565 H17B C10 3.2734 no . 2_577 H17B H15A 2.6009 no . 2_577 H17B H15B 3.0400 no . 2_577 H17B H16C 3.5423 no . 1_455 H17C C19 3.2231 no . 1_455 H17C H16A 2.8095 no . 1_455 H17C H16C 2.7962 no . 1_455 H17C H25B 3.0659 no . 1_455 H18A C16 3.1924 no . 2_677 H18A H26A 2.9401 no . 2_677 H18A H26B 2.7468 no . 2_677 H18A H26C 3.3974 no . 2_677 H18A H28C 2.8192 no . 2_567 H18B H23 2.9922 no . 2_677 H19A C3 3.1901 no . 2_567 H19A C6 3.5180 no . 2_567 H19A C7 3.2499 no . 2_567 H19A H8A 3.5338 no . 2_567 H19A H8B 2.4724 no . 2_567 H19A H11 2.7627 no . 2_567 H19A H19A 2.8878 no . 2_567 H19A H28B 3.2815 no . 2_567 H19B C12 3.2415 no . 2_567 H19B H8B 3.1310 no . 2_567 H19B H12B 3.5356 no . 2_577 H19B H12C 3.0219 no . 2_577 H19B H22B 3.4895 no . 2_567 H19B H27A 3.5833 no . 2_567 H19B H28B 2.6678 no . 2_567 H19B H28C 2.9459 no . 2_567 H20A H23 3.4245 no . 2_677 H20B C9 3.5119 no . 2_677 H20B H23 2.5596 no . 2_677 H21A C15 3.4282 no . 2_566 H21A H9A 3.5142 no . 2_566 H21A H10 2.5073 no . 2_566 H21A H13B 3.4006 no . 2_566 H21A H13C 2.9542 no . 2_566 H21A H29B 2.9679 no . 2_566 H21B C13 3.0774 no . 1_655 H21B C23 3.2792 no . 2_566 H21B H13B 2.8187 no . 2_566 H21B H13C 2.8508 no . 2_566 H21B H24A 3.1936 no . 1_655 H21B H24B 2.8101 no . 1_655 H21B H24C 2.7281 no . 1_655 H21B H29A 3.2757 no . 1_545 H21B H29C 3.1369 no . 1_545 H21C C11 3.3573 no . 2_566 H21C H9A 2.6713 no . 2_566 H21C H9B 3.1456 no . 2_566 H21C H10 3.2667 no . 2_566 H21C H13B 3.1437 no . 2_566 H21C H13C 3.4817 no . 2_566 H21C H24B 3.5323 no . 1_655 H22A C22 3.3301 no . 1_545 H22A H12A 2.8256 no . 1_545 H22A H12C 2.9555 no . 1_545 H22A H29A 3.2580 no . 1_545 H22B H12A 3.3821 no . 1_545 H22B H12C 3.5101 no . 1_545 H22B H19B 3.4895 no . 2_567 H22C C17 3.5514 no . 1_545 H22C H12A 2.8974 no . 1_545 H22C H24C 3.3370 no . 1_655 H22C H26C 3.1946 no . 1_545 H22C H29A 2.8039 no . 1_545 H22C H29C 3.5314 no . 1_545 H23 C4 3.1674 no . 2_677 H23 C8 3.5185 no . 2_677 H23 C9 3.1103 no . 2_677 H23 H18B 2.9922 no . 2_677 H23 H20A 3.4245 no . 2_677 H23 H20B 2.5596 no . 2_677 H23 H23 2.4985 no . 2_677 H23 H26B 3.4673 no . 2_677 H24A C18 3.2323 no . 2_566 H24A C23 3.2909 no . 2_466 H24A H13A 3.0646 no . 2_466 H24A H13B 2.7508 no . 2_466 H24A H13C 3.5875 no . 2_466 H24A H21B 3.1936 no . 1_455 H24A H25A 2.7767 no . 2_566 H24A H25B 3.3976 no . 2_566 H24A H25C 3.0167 no . 2_566 H24A H29C 2.9067 no . 1_445 H24B C19 3.4254 no . 1_455 H24B C21 3.5509 no . 1_455 H24B H13B 3.3798 no . 2_466 H24B H16A 2.6543 no . 1_455 H24B H16C 3.4107 no . 1_455 H24B H21B 2.8101 no . 1_455 H24B H21C 3.5323 no . 1_455 H24C C17 3.3844 no . 1_445 H24C H16A 2.7930 no . 1_455 H24C H21B 2.7281 no . 1_455 H24C H22C 3.3370 no . 1_455 H24C H26A 2.8024 no . 1_445 H24C H29A 3.5413 no . 1_445 H24C H29C 2.5668 no . 1_445 H25A Si2 3.4357 no . 2_566 H25A C11 3.0879 no . 2_566 H25A C13 3.4739 no . 2_566 H25A C14 3.4331 no . 2_566 H25A H9A 2.8368 no . 2_566 H25A H9B 2.6317 no . 2_566 H25A H24A 2.7767 no . 2_566 H25A H27B 2.7203 no . 2_566 H25B C24 3.2779 no . 1_655 H25B H13A 3.0526 no . 1_655 H25B H13B 3.5302 no . 1_655 H25B H17A 2.6388 no . 1_655 H25B H17C 3.0659 no . 1_655 H25B H24A 3.3976 no . 2_566 H25B H27C 3.3576 no . 1_665 H25C C14 3.1603 no . 1_665 H25C H13A 3.0025 no . 1_655 H25C H24A 3.0167 no . 2_566 H25C H27B 2.8068 no . 1_665 H25C H27B 2.7788 no . 2_566 H25C H27C 2.6267 no . 1_665 H26A C14 3.4844 no . 1_665 H26A H18A 2.9401 no . 2_677 H26A H24C 2.8024 no . 1_665 H26A H27C 2.6196 no . 1_665 H26A H28C 2.9262 no . 1_665 H26B C8 3.5623 no . 2_677 H26B H17A 3.4578 no . 1_655 H26B H18A 2.7468 no . 2_677 H26B H23 3.4673 no . 2_677 H26B H27C 3.4712 no . 1_665 H26C H18A 3.3974 no . 2_677 H26C H22C 3.1946 no . 1_565 H27A C22 3.2547 no . 1_545 H27A H12A 3.2478 no . 1_545 H27A H12C 2.4622 no . 1_545 H27A H13A 2.9938 no . 1_545 H27A H19B 3.5833 no . 2_567 H27A H29B 3.5018 no . 2_566 H27B C17 3.5253 no . 2_566 H27B C18 3.1549 no . 2_566 H27B H13A 2.9359 no . 1_545 H27B H25A 2.7203 no . 2_566 H27B H25C 2.8068 no . 1_445 H27B H25C 2.7788 no . 2_566 H27B H29B 3.0618 no . 2_566 H27B H29C 3.2717 no . 2_566 H27C C16 3.3556 no . 1_445 H27C C18 3.3170 no . 1_445 H27C H12C 3.0814 no . 1_545 H27C H13A 3.0975 no . 1_545 H27C H17A 3.4271 no . 1_545 H27C H25B 3.3576 no . 1_445 H27C H25C 2.6267 no . 1_445 H27C H26A 2.6196 no . 1_445 H27C H26B 3.4712 no . 1_445 H28A H11 3.3981 no . 2_567 H28A H16A 3.3550 no . 1_455 H28B C6 3.2754 no . 2_567 H28B C7 3.5296 no . 2_567 H28B H11 2.9238 no . 2_567 H28B H19A 3.2815 no . 2_567 H28B H19B 2.6678 no . 2_567 H28C C6 3.5642 no . 2_567 H28C C7 3.3330 no . 2_567 H28C C8 3.4637 no . 2_567 H28C H11 2.7393 no . 2_567 H28C H18A 2.8192 no . 2_567 H28C H19B 2.9459 no . 2_567 H28C H26A 2.9262 no . 1_445 H29A C20 3.4674 no . 1_565 H29A H13C 3.4405 no . 2_576 H29A H21B 3.2757 no . 1_565 H29A H22A 3.2580 no . 1_565 H29A H22C 2.8039 no . 1_565 H29A H24C 3.5413 no . 1_665 H29A H29B 3.1372 no . 2_576 H29B H13A 3.4674 no . 2_576 H29B H13C 3.1192 no . 2_576 H29B H21A 2.9679 no . 2_566 H29B H27A 3.5018 no . 2_566 H29B H27B 3.0618 no . 2_566 H29B H29A 3.1372 no . 2_576 H29B H29B 3.3818 no . 2_576 H29C C13 3.1768 no . 1_665 H29C C23 3.3342 no . 2_576 H29C H13A 3.0758 no . 2_576 H29C H13B 3.5144 no . 2_576 H29C H13C 2.8959 no . 2_576 H29C H21B 3.1369 no . 1_565 H29C H22C 3.5314 no . 1_565 H29C H24A 2.9067 no . 1_665 H29C H24C 2.5668 no . 1_665 H29C H27B 3.2717 no . 2_566 H31 C2 3.4088 no . 2_577 H31 C5 3.5570 no . 2_577 H31 C10 3.3905 no . 2_577 H31 C22 3.4813 no . 2_577 H31 H7A 2.5644 no . 2_577 H31 H12B 2.7190 no . 2_577 H31 H12C 3.3803 no . 2_577 H31 H15B 2.5391 no . 2_577 H31 H31 3.3314 no . 2_577 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data_complex2a _audit_creation_date 2014-02-28 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Kotohiro NOMURA' _publ_contact_author_email 'ktnomura@tmu.ac.jp' _publ_contact_author_fax '+82426772547' _publ_contact_author_phone '+82426772547' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; 1-1 Minami Osawa, Hachioji, Tokyo 192-0397, Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_1 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H52 N O P2 Si V' _chemical_formula_moiety 'C28 H52 N O P2 Si V' _chemical_formula_weight 559.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 12.461(4) _cell_length_b 13.957(5) _cell_length_c 19.235(5) _cell_angle_alpha 99.891(12) _cell_angle_beta 90.355(6) _cell_angle_gamma 103.274(16) _cell_volume 3203.8(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8801 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 273 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1208.00 _exptl_absorpt_coefficient_mu 0.466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.604 _exptl_absorpt_correction_T_max 0.911 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 273 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 13.653 _diffrn_reflns_number 32271 _diffrn_reflns_av_R_equivalents 0.1024 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14537 _reflns_number_gt 8330 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0848 _refine_ls_wR_factor_ref 0.2319 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 14537 _refine_ls_number_parameters 621 _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.420 _refine_diff_density_min -0.960 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Si' 'Si' 0.0817 0.0704 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'V' 'V' 0.3005 0.5294 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 V1 V 1.02016(6) 0.29543(5) 0.15293(3) 0.03015(19) Uani 1.0 2 d . . . V2 V 0.63117(6) 0.72587(5) 0.35247(3) 0.02888(18) Uani 1.0 2 d . . . P1 P 1.11457(10) 0.46880(8) 0.14192(6) 0.0388(3) Uani 1.0 2 d . . . P2 P 0.89023(9) 0.12950(8) 0.14163(6) 0.0330(3) Uani 1.0 2 d . . . P3 P 0.59160(10) 0.89518(8) 0.36744(6) 0.0347(3) Uani 1.0 2 d . . . P4 P 0.63708(10) 0.55266(8) 0.36471(6) 0.0361(3) Uani 1.0 2 d . . . Si1 Si 1.02821(11) 0.34514(9) 0.33719(6) 0.0370(3) Uani 1.0 2 d . . . Si7 Si 0.61161(11) 0.67398(9) 0.16751(6) 0.0386(3) Uani 1.0 2 d . . . O1 O 0.9385(3) 0.3179(3) 0.07364(16) 0.0403(8) Uani 1.0 2 d . . . O10 O 0.5352(3) 0.7065(3) 0.42918(16) 0.0424(8) Uani 1.0 2 d . . . N1 N 1.1327(3) 0.2552(3) 0.15919(18) 0.0368(9) Uani 1.0 2 d . . . N2 N 0.7663(3) 0.7642(3) 0.34799(18) 0.0323(8) Uani 1.0 2 d . . . C1 C 1.2360(4) 0.2198(4) 0.1498(3) 0.0352(10) Uani 1.0 2 d . . . C2 C 1.2448(5) 0.1459(5) 0.1975(4) 0.0620(16) Uani 1.0 2 d . . . C3 C 1.2436(4) 0.1733(4) 0.0725(3) 0.0475(12) Uani 1.0 2 d . . . C4 C 1.3348(4) 0.3118(4) 0.1681(3) 0.0447(12) Uani 1.0 2 d . . . C5 C 1.3545(6) 0.1136(5) 0.1886(4) 0.0711(19) Uani 1.0 2 d . . . C6 C 1.3568(5) 0.0634(5) 0.1088(4) 0.0671(17) Uani 1.0 2 d . . . C7 C 1.3532(5) 0.1392(4) 0.0618(3) 0.0539(14) Uani 1.0 2 d . . . C8 C 1.4491(4) 0.2298(4) 0.0814(3) 0.0499(13) Uani 1.0 2 d . . . C9 C 1.4424(5) 0.2769(5) 0.1578(3) 0.0518(13) Uani 1.0 2 d . . . C10 C 1.4496(5) 0.2051(5) 0.2054(3) 0.0621(16) Uani 1.0 2 d . . . C11 C 0.8664(4) 0.2819(3) 0.0183(3) 0.0377(10) Uani 1.0 2 d . . . C12 C 0.7617(4) 0.3018(3) 0.0210(3) 0.0418(11) Uani 1.0 2 d . . . C13 C 0.6875(5) 0.2642(4) -0.0368(3) 0.0521(14) Uani 1.0 2 d . . . C14 C 0.7159(5) 0.2088(4) -0.0976(3) 0.0578(15) Uani 1.0 2 d . . . C15 C 0.8213(5) 0.1916(4) -0.1006(3) 0.0538(14) Uani 1.0 2 d . . . C16 C 0.8987(5) 0.2271(4) -0.0439(3) 0.0449(12) Uani 1.0 2 d . . . C17 C 0.7326(5) 0.3653(4) 0.0862(3) 0.0487(12) Uani 1.0 2 d . . . C18 C 1.0129(5) 0.2103(4) -0.0481(3) 0.0575(15) Uani 1.0 2 d . . . C19 C 0.9785(5) 0.3318(4) 0.2457(3) 0.0347(10) Uani 1.0 2 d . . . C20 C 0.9778(6) 0.2308(4) 0.3771(3) 0.0568(14) Uani 1.0 2 d . . . C21 C 0.9859(5) 0.4506(4) 0.3949(3) 0.0535(13) Uani 1.0 2 d . . . C22 C 1.1819(5) 0.3706(5) 0.3446(3) 0.0531(13) Uani 1.0 2 d . . . C23 C 0.8775(5) 0.0401(4) 0.0603(3) 0.0471(12) Uani 1.0 2 d . . . C24 C 0.7469(5) 0.1321(4) 0.1555(4) 0.0579(15) Uani 1.0 2 d . . . C25 C 0.9180(5) 0.0553(4) 0.2050(3) 0.0512(13) Uani 1.0 2 d . . . C26 C 1.1781(5) 0.4774(4) 0.0579(3) 0.0539(14) Uani 1.0 2 d . . . C27 C 1.0205(5) 0.5504(4) 0.1420(4) 0.0605(15) Uani 1.0 2 d . . . C28 C 1.2217(5) 0.5438(4) 0.2062(3) 0.0504(13) Uani 1.0 2 d . . . C29 C 0.4785(4) 0.7286(3) 0.4866(3) 0.0358(10) Uani 1.0 2 d . . . C30 C 1.0551(5) 0.9112(4) 0.3205(3) 0.0495(13) Uani 1.0 2 d . . . C31 C 0.9390(4) 0.7092(4) 0.3358(3) 0.0389(10) Uani 1.0 2 d . . . C32 C 0.7034(5) 0.4766(4) 0.2995(3) 0.0484(12) Uani 1.0 2 d . . . C33 C 0.7008(5) 0.5454(4) 0.4479(3) 0.0473(12) Uani 1.0 2 d . . . C34 C 1.0659(4) 0.7437(4) 0.3447(3) 0.0420(11) Uani 1.0 2 d . . . C35 C 0.9186(4) 0.8443(4) 0.4349(3) 0.0395(10) Uani 1.0 2 d . . . C36 C 0.6384(5) 0.9835(4) 0.4501(3) 0.0432(11) Uani 1.0 2 d . . . C37 C 0.4645(6) 0.7939(4) 0.6093(3) 0.0591(16) Uani 1.0 2 d . . . C38 C 0.3521(6) 0.7668(4) 0.6027(3) 0.0558(15) Uani 1.0 2 d . . . C39 C 0.3013(5) 0.7208(4) 0.5383(3) 0.0488(13) Uani 1.0 2 d . . . C40 C 0.3607(4) 0.7003(3) 0.4793(3) 0.0401(11) Uani 1.0 2 d . . . C41 C 0.3073(4) 0.6477(4) 0.4093(3) 0.0501(13) Uani 1.0 2 d . . . C42 C 0.5322(5) 0.7756(3) 0.5513(3) 0.0432(11) Uani 1.0 2 d . . . C43 C 0.5689(4) 0.6883(4) 0.2598(3) 0.0377(10) Uani 1.0 2 d . . . C44 C 0.5130(5) 0.5695(4) 0.1099(3) 0.0536(13) Uani 1.0 2 d . . . C45 C 0.6196(5) 0.7900(4) 0.1275(3) 0.0579(15) Uani 1.0 2 d . . . C46 C 0.5016(5) 0.4696(4) 0.3682(4) 0.0626(16) Uani 1.0 2 d . . . C47 C 0.6554(5) 0.7994(4) 0.5588(3) 0.0594(16) Uani 1.0 2 d . . . C48 C 1.0862(4) 0.9570(4) 0.3989(3) 0.0442(11) Uani 1.0 2 d . . . C49 C 1.0463(4) 0.8793(4) 0.4444(3) 0.0404(11) Uani 1.0 2 d . . . C50 C 1.0959(4) 0.7891(4) 0.4221(3) 0.0376(10) Uani 1.0 2 d . . . C51 C 1.1038(4) 0.8223(4) 0.2983(3) 0.0458(12) Uani 1.0 2 d . . . C52 C 0.9287(4) 0.8768(4) 0.3113(3) 0.0442(11) Uani 1.0 2 d . . . C53 C 0.8854(4) 0.7988(3) 0.3577(2) 0.0303(9) Uani 1.0 2 d . . . C54 C 0.7511(5) 0.6453(5) 0.1590(3) 0.0541(14) Uani 1.0 2 d . . . C55 C 0.6471(5) 0.9688(4) 0.3004(3) 0.0475(12) Uani 1.0 2 d . . . C56 C 0.4454(4) 0.8951(4) 0.3617(3) 0.0485(12) Uani 1.0 2 d . . . H1 H 0.928(4) 0.349(4) 0.244(3) 0.024(13) Uiso 1.0 2 d . . . H16A H 0.9126 0.6590 0.3648 0.0467 Uiso 1.0 2 calc R . . H16B H 0.9177 0.6792 0.2869 0.0467 Uiso 1.0 2 calc R . . H17A H 0.8916 0.7951 0.4645 0.0475 Uiso 1.0 2 calc R . . H17B H 0.8858 0.9009 0.4492 0.0475 Uiso 1.0 2 calc R . . H18A H 1.1838 0.8437 0.3018 0.0550 Uiso 1.0 2 calc R . . H18B H 1.0815 0.7932 0.2494 0.0550 Uiso 1.0 2 calc R . . H20A H 0.2598 0.6856 0.3934 0.0601 Uiso 1.0 2 calc R . . H20B H 0.2646 0.5825 0.4137 0.0601 Uiso 1.0 2 calc R . . H20C H 0.3630 0.6411 0.3758 0.0601 Uiso 1.0 2 calc R . . H24A H 1.1756 0.8097 0.4293 0.0452 Uiso 1.0 2 calc R . . H24B H 1.0687 0.7392 0.4512 0.0452 Uiso 1.0 2 calc R . . H25A H 0.6162 1.0447 0.4486 0.0518 Uiso 1.0 2 calc R . . H25B H 0.7174 0.9972 0.4555 0.0518 Uiso 1.0 2 calc R . . H25C H 0.6061 0.9549 0.4892 0.0518 Uiso 1.0 2 calc R . . H26 H 0.479(5) 0.658(5) 0.262(3) 0.074(18) Uiso 1.0 2 d . . . H28A H 0.7027 0.4772 0.4488 0.0568 Uiso 1.0 2 calc R . . H28B H 0.6588 0.5688 0.4861 0.0568 Uiso 1.0 2 calc R . . H28C H 0.7747 0.5862 0.4529 0.0568 Uiso 1.0 2 calc R . . H29 H 0.3103 0.7794 0.6416 0.0670 Uiso 1.0 2 calc R . . H30 H 0.2246 0.7029 0.5341 0.0586 Uiso 1.0 2 calc R . . H31 H 0.6173 0.2767 -0.0346 0.0626 Uiso 1.0 2 calc R . . H32 H 0.6653 0.1835 -0.1358 0.0693 Uiso 1.0 2 calc R . . H33A H 0.7409 0.1689 0.2017 0.0695 Uiso 1.0 2 calc R . . H33B H 0.7032 0.0649 0.1515 0.0695 Uiso 1.0 2 calc R . . H33C H 0.7207 0.1639 0.1205 0.0695 Uiso 1.0 2 calc R . . H34A H 0.6694 0.3280 0.1060 0.0584 Uiso 1.0 2 calc R . . H34B H 0.7161 0.4244 0.0739 0.0584 Uiso 1.0 2 calc R . . H34C H 0.7939 0.3841 0.1201 0.0584 Uiso 1.0 2 calc R . . H35A H 0.4409 0.5833 0.1107 0.0643 Uiso 1.0 2 calc R . . H35B H 0.5100 0.5083 0.1270 0.0643 Uiso 1.0 2 calc R . . H35C H 0.5371 0.5632 0.0624 0.0643 Uiso 1.0 2 calc R . . H36A H 1.1657 0.9811 0.4056 0.0530 Uiso 1.0 2 calc R . . H36B H 1.0528 1.0133 0.4128 0.0530 Uiso 1.0 2 calc R . . H37A H 0.6254 1.0313 0.3090 0.0570 Uiso 1.0 2 calc R . . H37B H 0.6189 0.9325 0.2545 0.0570 Uiso 1.0 2 calc R . . H37C H 0.7262 0.9811 0.3026 0.0570 Uiso 1.0 2 calc R . . H38A H 0.8962 0.9338 0.3244 0.0530 Uiso 1.0 2 calc R . . H38B H 0.9076 0.8482 0.2622 0.0530 Uiso 1.0 2 calc R . . H39A H 1.3310 0.3597 0.1376 0.0537 Uiso 1.0 2 calc R . . H39B H 1.3322 0.3442 0.2167 0.0537 Uiso 1.0 2 calc R . . H40A H 0.7689 0.5180 0.2849 0.0581 Uiso 1.0 2 calc R . . H40B H 0.6535 0.4474 0.2593 0.0581 Uiso 1.0 2 calc R . . H40C H 0.7227 0.4246 0.3202 0.0581 Uiso 1.0 2 calc R . . H42A H 1.0583 0.6117 0.1280 0.0726 Uiso 1.0 2 calc R . . H42B H 0.9944 0.5647 0.1886 0.0726 Uiso 1.0 2 calc R . . H42C H 0.9590 0.5181 0.1094 0.0726 Uiso 1.0 2 calc R . . H43 H 1.0821 0.9617 0.2910 0.0594 Uiso 1.0 2 calc R . . H44 H 0.8409 0.1552 -0.1417 0.0645 Uiso 1.0 2 calc R . . H45 H 1.0994 0.6868 0.3305 0.0504 Uiso 1.0 2 calc R . . H46 H 1.0675 0.9082 0.4940 0.0485 Uiso 1.0 2 calc R . . H47A H 0.6716 0.8453 0.1550 0.0695 Uiso 1.0 2 calc R . . H47B H 0.5482 0.8051 0.1273 0.0695 Uiso 1.0 2 calc R . . H47C H 0.6430 0.7786 0.0800 0.0695 Uiso 1.0 2 calc R . . H48A H 0.9068 0.4381 0.3938 0.0642 Uiso 1.0 2 calc R . . H48B H 1.0156 0.5118 0.3781 0.0642 Uiso 1.0 2 calc R . . H48C H 1.0136 0.4562 0.4425 0.0642 Uiso 1.0 2 calc R . . H49A H 1.2401 0.2220 0.0426 0.0570 Uiso 1.0 2 calc R . . H49B H 1.1817 0.1164 0.0588 0.0570 Uiso 1.0 2 calc R . . H50A H 0.6858 0.8433 0.5269 0.0713 Uiso 1.0 2 calc R . . H50B H 0.6805 0.7387 0.5479 0.0713 Uiso 1.0 2 calc R . . H50C H 0.6790 0.8315 0.6064 0.0713 Uiso 1.0 2 calc R . . H51A H 0.4650 0.4952 0.4086 0.0751 Uiso 1.0 2 calc R . . H51B H 0.5102 0.4041 0.3720 0.0751 Uiso 1.0 2 calc R . . H51C H 0.4583 0.4659 0.3260 0.0751 Uiso 1.0 2 calc R . . H52A H 0.7499 0.5838 0.1753 0.0649 Uiso 1.0 2 calc R . . H52B H 0.8050 0.6986 0.1870 0.0649 Uiso 1.0 2 calc R . . H52C H 0.7701 0.6389 0.1104 0.0649 Uiso 1.0 2 calc R . . H53A H 1.2807 0.5103 0.2076 0.0604 Uiso 1.0 2 calc R . . H53B H 1.1916 0.5528 0.2520 0.0604 Uiso 1.0 2 calc R . . H53C H 1.2495 0.6078 0.1929 0.0604 Uiso 1.0 2 calc R . . H54A H 1.1229 0.4511 0.0202 0.0646 Uiso 1.0 2 calc R . . H54B H 1.2337 0.4394 0.0529 0.0646 Uiso 1.0 2 calc R . . H54C H 1.2113 0.5461 0.0562 0.0646 Uiso 1.0 2 calc R . . H55A H 0.8442 0.0641 0.0237 0.0565 Uiso 1.0 2 calc R . . H55B H 0.8321 -0.0230 0.0670 0.0565 Uiso 1.0 2 calc R . . H55C H 0.9493 0.0317 0.0470 0.0565 Uiso 1.0 2 calc R . . H56A H 1.5184 0.2096 0.0750 0.0598 Uiso 1.0 2 calc R . . H56B H 1.4462 0.2779 0.0510 0.0598 Uiso 1.0 2 calc R . . H57A H 0.9933 0.0498 0.2027 0.0614 Uiso 1.0 2 calc R . . H57B H 0.8697 -0.0102 0.1944 0.0614 Uiso 1.0 2 calc R . . H57C H 0.9056 0.0870 0.2517 0.0614 Uiso 1.0 2 calc R . . H58A H 0.9030 0.1998 0.3605 0.0682 Uiso 1.0 2 calc R . . H58B H 0.9808 0.2493 0.4276 0.0682 Uiso 1.0 2 calc R . . H58C H 1.0236 0.1846 0.3637 0.0682 Uiso 1.0 2 calc R . . H59A H 0.4154 0.8646 0.3149 0.0582 Uiso 1.0 2 calc R . . H59B H 0.4369 0.9627 0.3719 0.0582 Uiso 1.0 2 calc R . . H59C H 0.4069 0.8579 0.3953 0.0582 Uiso 1.0 2 calc R . . H60 H 0.4981 0.8254 0.6532 0.0709 Uiso 1.0 2 calc R . . H61A H 1.2131 0.4317 0.3282 0.0637 Uiso 1.0 2 calc R . . H61B H 1.2061 0.3164 0.3164 0.0637 Uiso 1.0 2 calc R . . H61C H 1.2056 0.3766 0.3931 0.0637 Uiso 1.0 2 calc R . . H62A H 1.1838 0.0875 0.1861 0.0743 Uiso 1.0 2 calc R . . H62B H 1.2400 0.1763 0.2463 0.0743 Uiso 1.0 2 calc R . . H63 H 1.3566 0.1086 0.0123 0.0647 Uiso 1.0 2 calc R . . H64A H 1.0494 0.2404 -0.0855 0.0690 Uiso 1.0 2 calc R . . H64B H 1.0091 0.1398 -0.0575 0.0690 Uiso 1.0 2 calc R . . H64C H 1.0535 0.2399 -0.0041 0.0690 Uiso 1.0 2 calc R . . H65 H 1.5045 0.3353 0.1700 0.0621 Uiso 1.0 2 calc R . . H66A H 1.4476 0.2371 0.2542 0.0745 Uiso 1.0 2 calc R . . H66B H 1.5191 0.1850 0.1997 0.0745 Uiso 1.0 2 calc R . . H67A H 1.4235 0.0391 0.1014 0.0806 Uiso 1.0 2 calc R . . H67B H 1.2939 0.0069 0.0969 0.0806 Uiso 1.0 2 calc R . . H68 H 1.3597 0.0659 0.2196 0.0854 Uiso 1.0 2 calc R . . 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 V1 0.0370(4) 0.0257(4) 0.0260(4) 0.0004(3) 0.0032(3) 0.0093(3) V2 0.0334(4) 0.0274(4) 0.0284(4) 0.0089(3) 0.0034(3) 0.0095(3) P1 0.0466(7) 0.0286(6) 0.0379(7) -0.0015(6) 0.0044(5) 0.0111(5) P2 0.0364(6) 0.0259(5) 0.0350(6) 0.0004(5) 0.0056(5) 0.0096(4) P3 0.0395(7) 0.0317(6) 0.0380(7) 0.0147(5) 0.0090(5) 0.0115(5) P4 0.0396(7) 0.0264(6) 0.0424(7) 0.0055(5) -0.0014(5) 0.0092(5) Si1 0.0497(8) 0.0395(7) 0.0270(6) 0.0187(6) 0.0059(5) 0.0089(5) Si7 0.0431(7) 0.0364(7) 0.0303(7) -0.0040(6) -0.0042(5) 0.0082(5) O1 0.0471(19) 0.0333(16) 0.0396(18) 0.0045(15) -0.0016(14) 0.0106(13) O10 0.0386(18) 0.0477(19) 0.0407(19) 0.0079(15) 0.0107(13) 0.0102(14) N1 0.044(3) 0.0293(18) 0.0302(19) -0.0072(17) 0.0027(15) 0.0084(14) N2 0.037(2) 0.0254(17) 0.038(2) 0.0102(16) 0.0031(15) 0.0118(14) C1 0.030(3) 0.035(3) 0.038(3) 0.0021(19) 0.0007(17) 0.0085(18) C2 0.054(4) 0.059(4) 0.088(5) 0.024(3) 0.023(3) 0.038(3) C3 0.038(3) 0.045(3) 0.052(3) 0.002(3) 0.000(2) -0.001(3) C4 0.037(3) 0.047(3) 0.045(3) 0.005(3) -0.0056(19) -0.001(2) C5 0.071(4) 0.069(4) 0.095(5) 0.033(4) 0.027(4) 0.050(4) C6 0.048(4) 0.051(4) 0.108(6) 0.018(3) 0.024(4) 0.020(4) C7 0.053(4) 0.042(3) 0.056(4) -0.000(3) 0.001(3) -0.004(3) C8 0.033(3) 0.051(3) 0.059(4) 0.000(3) 0.005(2) 0.001(3) C9 0.042(3) 0.058(4) 0.048(3) 0.003(3) -0.004(2) 0.003(3) C10 0.053(4) 0.088(5) 0.050(4) 0.025(4) 0.001(3) 0.014(3) C11 0.052(3) 0.029(2) 0.030(3) -0.002(2) -0.0015(19) 0.0156(17) C12 0.048(3) 0.025(2) 0.054(3) 0.003(2) -0.002(2) 0.0169(19) C13 0.053(4) 0.035(3) 0.068(4) 0.001(3) -0.014(3) 0.023(3) C14 0.070(4) 0.041(3) 0.054(4) -0.009(3) -0.014(3) 0.018(3) C15 0.078(4) 0.041(3) 0.032(3) -0.013(3) 0.003(3) 0.013(2) C16 0.058(3) 0.030(3) 0.046(3) 0.001(3) 0.008(3) 0.017(2) C17 0.047(3) 0.034(3) 0.064(4) 0.008(3) -0.003(3) 0.009(3) C18 0.072(4) 0.047(3) 0.050(4) 0.004(3) 0.019(3) 0.010(3) C19 0.038(3) 0.029(3) 0.041(3) 0.011(2) 0.0048(19) 0.0112(18) C20 0.085(5) 0.053(3) 0.040(3) 0.021(3) 0.010(3) 0.020(3) C21 0.067(4) 0.059(4) 0.038(3) 0.026(3) 0.001(3) 0.003(3) C22 0.057(4) 0.059(4) 0.041(3) 0.013(3) -0.004(3) 0.005(3) C23 0.059(4) 0.030(3) 0.045(3) -0.002(3) 0.005(3) 0.0057(19) C24 0.044(3) 0.046(3) 0.089(5) 0.005(3) 0.021(3) 0.032(3) C25 0.062(4) 0.040(3) 0.049(3) -0.005(3) -0.001(3) 0.024(3) C26 0.067(4) 0.045(3) 0.042(3) -0.010(3) 0.003(3) 0.018(3) C27 0.057(4) 0.027(3) 0.097(5) 0.007(3) 0.002(3) 0.014(3) C28 0.060(4) 0.038(3) 0.043(3) -0.006(3) 0.001(3) 0.004(2) C29 0.049(3) 0.026(2) 0.035(3) 0.008(2) 0.0108(19) 0.0122(17) C30 0.046(3) 0.046(3) 0.059(4) 0.003(3) 0.007(3) 0.024(3) C31 0.039(3) 0.033(3) 0.042(3) 0.006(2) 0.0023(19) 0.0041(18) C32 0.060(4) 0.035(3) 0.050(3) 0.012(3) 0.000(3) 0.004(2) C33 0.068(4) 0.041(3) 0.041(3) 0.021(3) 0.008(3) 0.017(2) C34 0.043(3) 0.043(3) 0.042(3) 0.016(3) 0.0055(19) 0.004(2) C35 0.041(3) 0.034(3) 0.044(3) 0.011(2) 0.0052(19) 0.0044(19) C36 0.055(3) 0.032(3) 0.045(3) 0.012(3) 0.007(2) 0.0098(19) C37 0.113(6) 0.041(3) 0.034(3) 0.039(4) -0.004(3) 0.008(2) C38 0.086(5) 0.050(3) 0.048(4) 0.035(4) 0.030(3) 0.025(3) C39 0.058(4) 0.033(3) 0.063(4) 0.017(3) 0.024(3) 0.020(3) C40 0.044(3) 0.026(2) 0.055(3) 0.009(2) 0.018(2) 0.0156(19) C41 0.035(3) 0.034(3) 0.075(4) 0.002(3) -0.003(3) -0.002(3) C42 0.065(4) 0.025(2) 0.042(3) 0.010(3) -0.003(3) 0.0123(18) C43 0.039(3) 0.034(3) 0.043(3) 0.010(2) 0.0012(19) 0.0112(18) C44 0.055(4) 0.052(3) 0.045(3) -0.002(3) -0.001(3) 0.003(3) C45 0.077(4) 0.046(3) 0.046(3) -0.000(3) -0.002(3) 0.015(3) C46 0.041(3) 0.032(3) 0.113(5) -0.001(3) 0.003(3) 0.023(3) C47 0.083(5) 0.033(3) 0.060(4) 0.007(3) -0.031(3) 0.011(3) C48 0.035(3) 0.035(3) 0.062(4) 0.007(2) -0.001(2) 0.011(2) C49 0.047(3) 0.037(3) 0.034(3) 0.006(3) 0.0010(19) 0.0001(18) C50 0.033(3) 0.045(3) 0.037(3) 0.012(2) -0.0014(17) 0.0091(19) C51 0.035(3) 0.063(4) 0.037(3) 0.004(3) 0.0064(19) 0.013(3) C52 0.040(3) 0.045(3) 0.049(3) 0.003(3) 0.001(2) 0.023(3) C53 0.033(3) 0.027(2) 0.033(3) 0.0069(18) 0.0043(16) 0.0108(16) C54 0.054(4) 0.068(4) 0.039(3) 0.013(3) 0.004(3) 0.007(3) C55 0.064(4) 0.043(3) 0.044(3) 0.022(3) 0.019(3) 0.015(2) C56 0.045(3) 0.047(3) 0.060(4) 0.022(3) 0.001(3) 0.015(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 V1 P1 2.4810(15) yes . . V1 P2 2.4764(14) yes . . V1 O1 1.937(4) yes . . V1 N1 1.637(5) yes . . V1 C19 1.878(5) yes . . V2 P3 2.4925(17) yes . . V2 P4 2.4863(16) yes . . V2 O10 1.921(4) yes . . V2 N2 1.654(4) yes . . V2 C43 1.879(5) yes . . P1 C26 1.814(6) yes . . P1 C27 1.812(7) yes . . P1 C28 1.816(5) yes . . P2 C23 1.807(5) yes . . P2 C24 1.815(6) yes . . P2 C25 1.809(6) yes . . P3 C36 1.836(5) yes . . P3 C55 1.825(6) yes . . P3 C56 1.824(6) yes . . P4 C32 1.827(6) yes . . P4 C33 1.810(6) yes . . P4 C46 1.824(5) yes . . Si1 C19 1.827(5) yes . . Si1 C20 1.870(6) yes . . Si1 C21 1.865(6) yes . . Si1 C22 1.866(6) yes . . Si7 C43 1.847(5) yes . . Si7 C44 1.862(5) yes . . Si7 C45 1.892(6) yes . . Si7 C54 1.874(6) yes . . O1 C11 1.337(6) yes . . O10 C29 1.343(6) yes . . N1 C1 1.483(7) yes . . N2 C53 1.451(6) yes . . C1 C2 1.515(9) yes . . C1 C3 1.530(7) yes . . C1 C4 1.549(6) yes . . C2 C5 1.536(10) yes . . C3 C7 1.549(8) yes . . C4 C9 1.531(8) yes . . C5 C6 1.578(10) yes . . C5 C10 1.517(8) yes . . C6 C7 1.511(10) yes . . C7 C8 1.519(7) yes . . C8 C9 1.515(8) yes . . C9 C10 1.486(10) yes . . C11 C12 1.395(8) yes . . C11 C16 1.419(7) yes . . C12 C13 1.390(7) yes . . C12 C17 1.503(7) yes . . C13 C14 1.381(8) yes . . C14 C15 1.388(10) yes . . C15 C16 1.396(7) yes . . C16 C18 1.495(9) yes . . C29 C40 1.430(7) yes . . C29 C42 1.392(6) yes . . C30 C48 1.543(7) yes . . C30 C51 1.503(8) yes . . C30 C52 1.537(7) yes . . C31 C34 1.543(7) yes . . C31 C53 1.546(7) yes . . C34 C50 1.523(6) yes . . C34 C51 1.525(8) yes . . C35 C49 1.554(7) yes . . C35 C53 1.526(6) yes . . C37 C38 1.363(10) yes . . C37 C42 1.426(8) yes . . C38 C39 1.371(8) yes . . C39 C40 1.382(8) yes . . C40 C41 1.489(7) yes . . C42 C47 1.494(8) yes . . C48 C49 1.507(7) yes . . C49 C50 1.525(7) yes . . C52 C53 1.531(7) yes . . C2 H62A 0.970 no . . C2 H62B 0.970 no . . C3 H49A 0.970 no . . C3 H49B 0.970 no . . C4 H39A 0.970 no . . C4 H39B 0.970 no . . C5 H68 0.980 no . . C6 H67A 0.970 no . . C6 H67B 0.970 no . . C7 H63 0.980 no . . C8 H56A 0.970 no . . C8 H56B 0.970 no . . C9 H65 0.980 no . . C10 H66A 0.970 no . . C10 H66B 0.970 no . . C13 H31 0.930 no . . C14 H32 0.930 no . . C15 H44 0.930 no . . C17 H34A 0.960 no . . C17 H34B 0.960 no . . C17 H34C 0.960 no . . C18 H64A 0.960 no . . C18 H64B 0.960 no . . C18 H64C 0.960 no . . C19 H1 0.72(5) no . . C20 H58A 0.960 no . . C20 H58B 0.960 no . . C20 H58C 0.960 no . . C21 H48A 0.960 no . . C21 H48B 0.960 no . . C21 H48C 0.960 no . . C22 H61A 0.960 no . . C22 H61B 0.960 no . . C22 H61C 0.960 no . . C23 H55A 0.960 no . . C23 H55B 0.960 no . . C23 H55C 0.960 no . . C24 H33A 0.960 no . . C24 H33B 0.960 no . . C24 H33C 0.960 no . . C25 H57A 0.960 no . . C25 H57B 0.960 no . . C25 H57C 0.960 no . . C26 H54A 0.960 no . . C26 H54B 0.960 no . . C26 H54C 0.960 no . . C27 H42A 0.960 no . . C27 H42B 0.960 no . . C27 H42C 0.960 no . . C28 H53A 0.960 no . . C28 H53B 0.960 no . . C28 H53C 0.960 no . . C30 H43 0.980 no . . C31 H16A 0.970 no . . C31 H16B 0.970 no . . C32 H40A 0.960 no . . C32 H40B 0.960 no . . C32 H40C 0.960 no . . C33 H28A 0.960 no . . C33 H28B 0.960 no . . C33 H28C 0.960 no . . C34 H45 0.980 no . . C35 H17A 0.970 no . . C35 H17B 0.970 no . . C36 H25A 0.960 no . . C36 H25B 0.960 no . . C36 H25C 0.960 no . . C37 H60 0.930 no . . C38 H29 0.930 no . . C39 H30 0.930 no . . C41 H20A 0.960 no . . C41 H20B 0.960 no . . C41 H20C 0.960 no . . C43 H26 1.11(6) no . . C44 H35A 0.960 no . . C44 H35B 0.960 no . . C44 H35C 0.960 no . . C45 H47A 0.960 no . . C45 H47B 0.960 no . . C45 H47C 0.960 no . . C46 H51A 0.960 no . . C46 H51B 0.960 no . . C46 H51C 0.960 no . . C47 H50A 0.960 no . . C47 H50B 0.960 no . . C47 H50C 0.960 no . . C48 H36A 0.970 no . . C48 H36B 0.970 no . . C49 H46 0.980 no . . C50 H24A 0.970 no . . C50 H24B 0.970 no . . C51 H18A 0.970 no . . C51 H18B 0.970 no . . C52 H38A 0.970 no . . C52 H38B 0.970 no . . C54 H52A 0.960 no . . C54 H52B 0.960 no . . C54 H52C 0.960 no . . C55 H37A 0.960 no . . C55 H37B 0.960 no . . C55 H37C 0.960 no . . C56 H59A 0.960 no . . C56 H59B 0.960 no . . C56 H59C 0.960 no . . 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_2 _geom_angle_site_symmetry_3 P1 V1 P2 164.89(6) yes . . . P1 V1 O1 77.74(10) yes . . . P1 V1 N1 96.11(13) yes . . . P1 V1 C19 94.26(14) yes . . . P2 V1 O1 87.41(10) yes . . . P2 V1 N1 96.06(13) yes . . . P2 V1 C19 90.78(14) yes . . . O1 V1 N1 132.92(16) yes . . . O1 V1 C19 120.3(2) yes . . . N1 V1 C19 106.7(2) yes . . . P3 V2 P4 164.43(5) yes . . . P3 V2 O10 85.02(12) yes . . . P3 V2 N2 96.10(13) yes . . . P3 V2 C43 93.23(16) yes . . . P4 V2 O10 79.41(12) yes . . . P4 V2 N2 94.53(14) yes . . . P4 V2 C43 94.26(16) yes . . . O10 V2 N2 133.60(16) yes . . . O10 V2 C43 118.26(18) yes . . . N2 V2 C43 108.01(19) yes . . . V1 P1 C26 113.29(17) yes . . . V1 P1 C27 113.05(17) yes . . . V1 P1 C28 121.19(19) yes . . . C26 P1 C27 101.7(3) yes . . . C26 P1 C28 103.5(3) yes . . . C27 P1 C28 101.8(3) yes . . . V1 P2 C23 120.24(17) yes . . . V1 P2 C24 115.30(18) yes . . . V1 P2 C25 114.14(16) yes . . . C23 P2 C24 101.2(3) yes . . . C23 P2 C25 101.0(3) yes . . . C24 P2 C25 102.4(3) yes . . . V2 P3 C36 118.80(18) yes . . . V2 P3 C55 114.99(18) yes . . . V2 P3 C56 114.69(18) yes . . . C36 P3 C55 102.4(2) yes . . . C36 P3 C56 101.7(3) yes . . . C55 P3 C56 101.9(3) yes . . . V2 P4 C32 120.84(18) yes . . . V2 P4 C33 113.43(16) yes . . . V2 P4 C46 114.1(2) yes . . . C32 P4 C33 103.3(3) yes . . . C32 P4 C46 102.0(3) yes . . . C33 P4 C46 100.6(3) yes . . . C19 Si1 C20 113.8(3) yes . . . C19 Si1 C21 111.3(3) yes . . . C19 Si1 C22 111.3(3) yes . . . C20 Si1 C21 107.2(3) yes . . . C20 Si1 C22 105.3(3) yes . . . C21 Si1 C22 107.5(3) yes . . . C43 Si7 C44 111.0(3) yes . . . C43 Si7 C45 113.1(3) yes . . . C43 Si7 C54 112.3(3) yes . . . C44 Si7 C45 107.0(3) yes . . . C44 Si7 C54 106.8(3) yes . . . C45 Si7 C54 106.2(3) yes . . . V1 O1 C11 149.7(3) yes . . . V2 O10 C29 159.6(3) yes . . . V1 N1 C1 168.6(4) yes . . . V2 N2 C53 169.7(3) yes . . . N1 C1 C2 111.9(4) yes . . . N1 C1 C3 110.1(4) yes . . . N1 C1 C4 108.2(4) yes . . . C2 C1 C3 110.4(5) yes . . . C2 C1 C4 108.7(4) yes . . . C3 C1 C4 107.3(4) yes . . . C1 C2 C5 110.7(5) yes . . . C1 C3 C7 110.4(4) yes . . . C1 C4 C9 109.0(4) yes . . . C2 C5 C6 107.2(6) yes . . . C2 C5 C10 109.4(6) yes . . . C6 C5 C10 109.2(6) yes . . . C5 C6 C7 109.6(5) yes . . . C3 C7 C6 108.6(5) yes . . . C3 C7 C8 108.8(5) yes . . . C6 C7 C8 110.4(5) yes . . . C7 C8 C9 109.2(5) yes . . . C4 C9 C8 110.2(5) yes . . . C4 C9 C10 110.1(5) yes . . . C8 C9 C10 110.7(5) yes . . . C5 C10 C9 110.3(5) yes . . . O1 C11 C12 120.0(4) yes . . . O1 C11 C16 119.6(5) yes . . . C12 C11 C16 120.3(5) yes . . . C11 C12 C13 119.5(5) yes . . . C11 C12 C17 118.9(4) yes . . . C13 C12 C17 121.5(5) yes . . . C12 C13 C14 121.3(6) yes . . . C13 C14 C15 118.8(5) yes . . . C14 C15 C16 122.1(5) yes . . . C11 C16 C15 117.8(5) yes . . . C11 C16 C18 120.4(5) yes . . . C15 C16 C18 121.8(5) yes . . . V1 C19 Si1 140.6(4) yes . . . O10 C29 C40 117.7(4) yes . . . O10 C29 C42 121.4(5) yes . . . C40 C29 C42 120.9(5) yes . . . C48 C30 C51 110.6(5) yes . . . C48 C30 C52 108.5(4) yes . . . C51 C30 C52 108.8(4) yes . . . C34 C31 C53 110.5(4) yes . . . C31 C34 C50 108.0(4) yes . . . C31 C34 C51 107.9(5) yes . . . C50 C34 C51 110.3(4) yes . . . C49 C35 C53 109.8(4) yes . . . C38 C37 C42 122.3(5) yes . . . C37 C38 C39 119.5(6) yes . . . C38 C39 C40 122.0(6) yes . . . C29 C40 C39 118.3(4) yes . . . C29 C40 C41 118.8(5) yes . . . C39 C40 C41 122.9(5) yes . . . C29 C42 C37 117.0(5) yes . . . C29 C42 C47 120.0(5) yes . . . C37 C42 C47 122.9(5) yes . . . V2 C43 Si7 140.1(3) yes . . . C30 C48 C49 109.9(4) yes . . . C35 C49 C48 108.8(5) yes . . . C35 C49 C50 108.8(4) yes . . . C48 C49 C50 110.3(4) yes . . . C34 C50 C49 110.7(5) yes . . . C30 C51 C34 110.8(5) yes . . . C30 C52 C53 110.2(5) yes . . . N2 C53 C31 109.3(3) yes . . . N2 C53 C35 110.5(4) yes . . . N2 C53 C52 110.5(4) yes . . . C31 C53 C35 108.8(4) yes . . . C31 C53 C52 108.3(4) yes . . . C35 C53 C52 109.4(4) yes . . . C1 C2 H62A 109.493 no . . . C1 C2 H62B 109.495 no . . . C5 C2 H62A 109.499 no . . . C5 C2 H62B 109.498 no . . . H62A C2 H62B 108.063 no . . . C1 C3 H49A 109.590 no . . . C1 C3 H49B 109.579 no . . . C7 C3 H49A 109.578 no . . . C7 C3 H49B 109.577 no . . . H49A C3 H49B 108.126 no . . . C1 C4 H39A 109.896 no . . . C1 C4 H39B 109.891 no . . . C9 C4 H39A 109.891 no . . . C9 C4 H39B 109.889 no . . . H39A C4 H39B 108.305 no . . . C2 C5 H68 110.341 no . . . C6 C5 H68 110.335 no . . . C10 C5 H68 110.333 no . . . C5 C6 H67A 109.744 no . . . C5 C6 H67B 109.745 no . . . C7 C6 H67A 109.751 no . . . C7 C6 H67B 109.751 no . . . H67A C6 H67B 108.215 no . . . C3 C7 H63 109.662 no . . . C6 C7 H63 109.658 no . . . C8 C7 H63 109.661 no . . . C7 C8 H56A 109.836 no . . . C7 C8 H56B 109.841 no . . . C9 C8 H56A 109.840 no . . . C9 C8 H56B 109.841 no . . . H56A C8 H56B 108.266 no . . . C4 C9 H65 108.594 no . . . C8 C9 H65 108.590 no . . . C10 C9 H65 108.588 no . . . C5 C10 H66A 109.590 no . . . C5 C10 H66B 109.594 no . . . C9 C10 H66A 109.591 no . . . C9 C10 H66B 109.592 no . . . H66A C10 H66B 108.136 no . . . C12 C13 H31 119.328 no . . . C14 C13 H31 119.337 no . . . C13 C14 H32 120.577 no . . . C15 C14 H32 120.574 no . . . C14 C15 H44 118.954 no . . . C16 C15 H44 118.947 no . . . C12 C17 H34A 109.470 no . . . C12 C17 H34B 109.470 no . . . C12 C17 H34C 109.466 no . . . H34A C17 H34B 109.473 no . . . H34A C17 H34C 109.477 no . . . H34B C17 H34C 109.471 no . . . C16 C18 H64A 109.468 no . . . C16 C18 H64B 109.470 no . . . C16 C18 H64C 109.472 no . . . H64A C18 H64B 109.473 no . . . H64A C18 H64C 109.475 no . . . H64B C18 H64C 109.469 no . . . V1 C19 H1 108(4) no . . . Si1 C19 H1 111(4) no . . . Si1 C20 H58A 109.471 no . . . Si1 C20 H58B 109.470 no . . . Si1 C20 H58C 109.477 no . . . H58A C20 H58B 109.468 no . . . H58A C20 H58C 109.469 no . . . H58B C20 H58C 109.473 no . . . Si1 C21 H48A 109.472 no . . . Si1 C21 H48B 109.470 no . . . Si1 C21 H48C 109.476 no . . . H48A C21 H48B 109.464 no . . . H48A C21 H48C 109.472 no . . . H48B C21 H48C 109.474 no . . . Si1 C22 H61A 109.473 no . . . Si1 C22 H61B 109.474 no . . . Si1 C22 H61C 109.463 no . . . H61A C22 H61B 109.474 no . . . H61A C22 H61C 109.473 no . . . H61B C22 H61C 109.471 no . . . P2 C23 H55A 109.472 no . . . P2 C23 H55B 109.460 no . . . P2 C23 H55C 109.472 no . . . H55A C23 H55B 109.475 no . . . H55A C23 H55C 109.472 no . . . H55B C23 H55C 109.477 no . . . P2 C24 H33A 109.470 no . . . P2 C24 H33B 109.474 no . . . P2 C24 H33C 109.481 no . . . H33A C24 H33B 109.465 no . . . H33A C24 H33C 109.473 no . . . H33B C24 H33C 109.465 no . . . P2 C25 H57A 109.467 no . . . P2 C25 H57B 109.470 no . . . P2 C25 H57C 109.465 no . . . H57A C25 H57B 109.471 no . . . H57A C25 H57C 109.472 no . . . H57B C25 H57C 109.482 no . . . P1 C26 H54A 109.476 no . . . P1 C26 H54B 109.475 no . . . P1 C26 H54C 109.478 no . . . H54A C26 H54B 109.467 no . . . H54A C26 H54C 109.467 no . . . H54B C26 H54C 109.463 no . . . P1 C27 H42A 109.472 no . . . P1 C27 H42B 109.482 no . . . P1 C27 H42C 109.479 no . . . H42A C27 H42B 109.465 no . . . H42A C27 H42C 109.464 no . . . H42B C27 H42C 109.465 no . . . P1 C28 H53A 109.473 no . . . P1 C28 H53B 109.474 no . . . P1 C28 H53C 109.473 no . . . H53A C28 H53B 109.466 no . . . H53A C28 H53C 109.466 no . . . H53B C28 H53C 109.476 no . . . C48 C30 H43 109.645 no . . . C51 C30 H43 109.647 no . . . C52 C30 H43 109.650 no . . . C34 C31 H16A 109.534 no . . . C34 C31 H16B 109.543 no . . . C53 C31 H16A 109.542 no . . . C53 C31 H16B 109.546 no . . . H16A C31 H16B 108.089 no . . . P4 C32 H40A 109.480 no . . . P4 C32 H40B 109.478 no . . . P4 C32 H40C 109.472 no . . . H40A C32 H40B 109.467 no . . . H40A C32 H40C 109.467 no . . . H40B C32 H40C 109.465 no . . . P4 C33 H28A 109.466 no . . . P4 C33 H28B 109.470 no . . . P4 C33 H28C 109.471 no . . . H28A C33 H28B 109.478 no . . . H28A C33 H28C 109.475 no . . . H28B C33 H28C 109.469 no . . . C31 C34 H45 110.212 no . . . C50 C34 H45 110.223 no . . . C51 C34 H45 110.211 no . . . C49 C35 H17A 109.711 no . . . C49 C35 H17B 109.708 no . . . C53 C35 H17A 109.722 no . . . C53 C35 H17B 109.716 no . . . H17A C35 H17B 108.189 no . . . P3 C36 H25A 109.465 no . . . P3 C36 H25B 109.469 no . . . P3 C36 H25C 109.466 no . . . H25A C36 H25B 109.474 no . . . H25A C36 H25C 109.479 no . . . H25B C36 H25C 109.473 no . . . C38 C37 H60 118.840 no . . . C42 C37 H60 118.842 no . . . C37 C38 H29 120.249 no . . . C39 C38 H29 120.244 no . . . C38 C39 H30 119.003 no . . . C40 C39 H30 119.022 no . . . C40 C41 H20A 109.469 no . . . C40 C41 H20B 109.475 no . . . C40 C41 H20C 109.466 no . . . H20A C41 H20B 109.471 no . . . H20A C41 H20C 109.476 no . . . H20B C41 H20C 109.469 no . . . V2 C43 H26 108(3) no . . . Si7 C43 H26 111(3) no . . . Si7 C44 H35A 109.467 no . . . Si7 C44 H35B 109.473 no . . . Si7 C44 H35C 109.471 no . . . H35A C44 H35B 109.475 no . . . H35A C44 H35C 109.472 no . . . H35B C44 H35C 109.470 no . . . Si7 C45 H47A 109.471 no . . . Si7 C45 H47B 109.476 no . . . Si7 C45 H47C 109.461 no . . . H47A C45 H47B 109.471 no . . . H47A C45 H47C 109.473 no . . . H47B C45 H47C 109.475 no . . . P4 C46 H51A 109.474 no . . . P4 C46 H51B 109.473 no . . . P4 C46 H51C 109.471 no . . . H51A C46 H51B 109.476 no . . . H51A C46 H51C 109.471 no . . . H51B C46 H51C 109.463 no . . . C42 C47 H50A 109.469 no . . . C42 C47 H50B 109.472 no . . . C42 C47 H50C 109.473 no . . . H50A C47 H50B 109.467 no . . . H50A C47 H50C 109.468 no . . . H50B C47 H50C 109.478 no . . . C30 C48 H36A 109.691 no . . . C30 C48 H36B 109.688 no . . . C49 C48 H36A 109.698 no . . . C49 C48 H36B 109.692 no . . . H36A C48 H36B 108.189 no . . . C35 C49 H46 109.643 no . . . C48 C49 H46 109.639 no . . . C50 C49 H46 109.634 no . . . C34 C50 H24A 109.493 no . . . C34 C50 H24B 109.499 no . . . C49 C50 H24A 109.501 no . . . C49 C50 H24B 109.508 no . . . H24A C50 H24B 108.078 no . . . C30 C51 H18A 109.482 no . . . C30 C51 H18B 109.476 no . . . C34 C51 H18A 109.467 no . . . C34 C51 H18B 109.477 no . . . H18A C51 H18B 108.058 no . . . C30 C52 H38A 109.630 no . . . C30 C52 H38B 109.636 no . . . C53 C52 H38A 109.624 no . . . C53 C52 H38B 109.620 no . . . H38A C52 H38B 108.147 no . . . Si7 C54 H52A 109.476 no . . . Si7 C54 H52B 109.471 no . . . Si7 C54 H52C 109.465 no . . . H52A C54 H52B 109.473 no . . . H52A C54 H52C 109.476 no . . . H52B C54 H52C 109.466 no . . . P3 C55 H37A 109.476 no . . . P3 C55 H37B 109.470 no . . . P3 C55 H37C 109.476 no . . . H37A C55 H37B 109.468 no . . . H37A C55 H37C 109.470 no . . . H37B C55 H37C 109.467 no . . . P3 C56 H59A 109.469 no . . . P3 C56 H59B 109.470 no . . . P3 C56 H59C 109.461 no . . . H59A C56 H59B 109.479 no . . . H59A C56 H59C 109.479 no . . . H59B C56 H59C 109.469 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 V1 O1 C11 166.5(5) no . . . . O1 V1 P1 C26 -61.86(12) no . . . . O1 V1 P1 C27 53.11(11) no . . . . O1 V1 P1 C28 174.24(12) no . . . . N1 V1 P1 C26 70.80(14) no . . . . N1 V1 P1 C27 -174.23(13) no . . . . N1 V1 P1 C28 -53.10(14) no . . . . P1 V1 C19 Si1 -91.3(4) no . . . . C19 V1 P1 C26 178.08(18) no . . . . C19 V1 P1 C27 -66.95(18) no . . . . C19 V1 P1 C28 54.18(19) no . . . . P2 V1 O1 C11 -16.3(5) no . . . . O1 V1 P2 C23 59.30(12) no . . . . O1 V1 P2 C24 -62.37(12) no . . . . O1 V1 P2 C25 179.47(11) no . . . . N1 V1 P2 C23 -73.60(14) no . . . . N1 V1 P2 C24 164.73(14) no . . . . N1 V1 P2 C25 46.56(14) no . . . . P2 V1 C19 Si1 103.0(4) no . . . . C19 V1 P2 C23 179.56(18) no . . . . C19 V1 P2 C24 57.88(18) no . . . . C19 V1 P2 C25 -60.28(18) no . . . . N1 V1 O1 C11 79.6(5) no . . . . O1 V1 C19 Si1 -169.6(4) no . . . . C19 V1 O1 C11 -105.7(5) no . . . . N1 V1 C19 Si1 6.4(5) no . . . . P3 V2 O10 C29 -21.9(7) no . . . . O10 V2 P3 C36 64.86(11) no . . . . O10 V2 P3 C55 -173.34(11) no . . . . O10 V2 P3 C56 -55.70(11) no . . . . N2 V2 P3 C36 -68.52(14) no . . . . N2 V2 P3 C55 53.28(14) no . . . . N2 V2 P3 C56 170.92(14) no . . . . P3 V2 C43 Si7 102.4(5) no . . . . C43 V2 P3 C36 -177.04(16) no . . . . C43 V2 P3 C55 -55.23(16) no . . . . C43 V2 P3 C56 62.41(16) no . . . . P4 V2 O10 C29 158.0(7) no . . . . O10 V2 P4 C32 171.27(11) no . . . . O10 V2 P4 C33 -65.31(11) no . . . . O10 V2 P4 C46 49.10(11) no . . . . N2 V2 P4 C32 -55.19(14) no . . . . N2 V2 P4 C33 68.23(14) no . . . . N2 V2 P4 C46 -177.35(13) no . . . . P4 V2 C43 Si7 -91.3(4) no . . . . C43 V2 P4 C32 53.29(17) no . . . . C43 V2 P4 C33 176.71(16) no . . . . C43 V2 P4 C46 -68.87(16) no . . . . N2 V2 O10 C29 71.8(8) no . . . . O10 V2 C43 Si7 -171.5(4) no . . . . C43 V2 O10 C29 -112.9(7) no . . . . N2 V2 C43 Si7 4.9(5) no . . . . C20 Si1 C19 V1 -92.9(5) no . . . . C21 Si1 C19 V1 145.9(4) no . . . . C22 Si1 C19 V1 25.9(5) no . . . . C44 Si7 C43 V2 147.0(4) no . . . . C45 Si7 C43 V2 -92.7(5) no . . . . C54 Si7 C43 V2 27.5(5) no . . . . V1 O1 C11 C12 109.2(6) no . . . . V1 O1 C11 C16 -73.3(7) no . . . . V2 O10 C29 C40 115.7(8) no . . . . V2 O10 C29 C42 -65.6(11) no . . . . N1 C1 C2 C5 -177.9(3) no . . . . N1 C1 C3 C7 178.3(3) no . . . . N1 C1 C4 C9 -179.3(4) no . . . . C2 C1 C3 C7 -57.6(5) no . . . . C3 C1 C2 C5 59.1(5) no . . . . C2 C1 C4 C9 58.9(5) no . . . . C4 C1 C2 C5 -58.5(5) no . . . . C3 C1 C4 C9 -60.5(5) no . . . . C4 C1 C3 C7 60.8(5) no . . . . C1 C2 C5 C6 -59.9(6) no . . . . C1 C2 C5 C10 58.4(6) no . . . . C1 C3 C7 C6 59.3(5) no . . . . C1 C3 C7 C8 -60.9(5) no . . . . C1 C4 C9 C8 61.7(5) no . . . . C1 C4 C9 C10 -60.7(5) no . . . . C2 C5 C6 C7 62.0(6) no . . . . C2 C5 C10 C9 -59.0(7) no . . . . C6 C5 C10 C9 58.0(7) no . . . . C10 C5 C6 C7 -56.4(7) no . . . . C5 C6 C7 C3 -61.7(5) no . . . . C5 C6 C7 C8 57.5(6) no . . . . C3 C7 C8 C9 59.6(6) no . . . . C6 C7 C8 C9 -59.5(6) no . . . . C7 C8 C9 C4 -61.1(6) no . . . . C7 C8 C9 C10 60.9(6) no . . . . C4 C9 C10 C5 61.0(6) no . . . . C8 C9 C10 C5 -61.1(6) no . . . . O1 C11 C12 C13 179.8(4) no . . . . O1 C11 C12 C17 1.1(7) no . . . . O1 C11 C16 C15 -179.5(4) no . . . . O1 C11 C16 C18 -0.6(7) no . . . . C12 C11 C16 C15 -2.1(7) no . . . . C12 C11 C16 C18 176.9(4) no . . . . C16 C11 C12 C13 2.4(7) no . . . . C16 C11 C12 C17 -176.3(4) no . . . . C11 C12 C13 C14 -1.0(8) no . . . . C17 C12 C13 C14 177.7(4) no . . . . C12 C13 C14 C15 -0.7(8) no . . . . C13 C14 C15 C16 1.0(8) no . . . . C14 C15 C16 C11 0.4(8) no . . . . C14 C15 C16 C18 -178.6(5) no . . . . O10 C29 C40 C39 178.8(4) no . . . . O10 C29 C40 C41 0.4(6) no . . . . O10 C29 C42 C37 -178.8(4) no . . . . O10 C29 C42 C47 -2.1(7) no . . . . C40 C29 C42 C37 -0.1(7) no . . . . C40 C29 C42 C47 176.5(4) no . . . . C42 C29 C40 C39 0.1(7) no . . . . C42 C29 C40 C41 -178.3(4) no . . . . C48 C30 C51 C34 57.3(5) no . . . . C51 C30 C48 C49 -58.1(5) no . . . . C48 C30 C52 C53 -59.7(5) no . . . . C52 C30 C48 C49 61.1(6) no . . . . C51 C30 C52 C53 60.7(5) no . . . . C52 C30 C51 C34 -61.8(5) no . . . . C34 C31 C53 N2 179.4(4) no . . . . C34 C31 C53 C35 -59.8(5) no . . . . C34 C31 C53 C52 59.0(5) no . . . . C53 C31 C34 C50 59.9(5) no . . . . C53 C31 C34 C51 -59.3(5) no . . . . C31 C34 C50 C49 -60.8(5) no . . . . C31 C34 C51 C30 61.0(4) no . . . . C50 C34 C51 C30 -56.7(5) no . . . . C51 C34 C50 C49 56.8(5) no . . . . C49 C35 C53 N2 179.1(4) no . . . . C49 C35 C53 C31 59.1(5) no . . . . C49 C35 C53 C52 -59.1(5) no . . . . C53 C35 C49 C48 60.4(5) no . . . . C53 C35 C49 C50 -59.9(5) no . . . . C38 C37 C42 C29 0.2(8) no . . . . C38 C37 C42 C47 -176.3(5) no . . . . C42 C37 C38 C39 -0.4(9) no . . . . C37 C38 C39 C40 0.4(9) no . . . . C38 C39 C40 C29 -0.2(8) no . . . . C38 C39 C40 C41 178.1(5) no . . . . C30 C48 C49 C35 -61.2(5) no . . . . C30 C48 C49 C50 58.0(5) no . . . . C35 C49 C50 C34 61.1(5) no . . . . C48 C49 C50 C34 -58.2(5) no . . . . C30 C52 C53 N2 -178.7(4) no . . . . C30 C52 C53 C31 -59.0(4) no . . . . C30 C52 C53 C35 59.5(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P2 C11 3.501(5) no . . O1 C17 2.794(7) no . . O1 C18 2.839(7) no . . O1 C26 3.339(6) no . . O1 C27 3.209(6) no . . O10 C33 3.442(7) no . . O10 C41 2.774(6) no . . O10 C46 3.242(7) no . . O10 C47 2.845(6) no . . O10 C56 3.517(7) no . . C1 C6 2.930(9) no . . C1 C8 2.955(7) no . . C1 C10 2.927(8) no . . C2 C7 2.943(9) no . . C2 C8 3.527(9) no . . C2 C9 2.903(8) no . . C3 C5 2.953(10) no . . C3 C9 2.900(7) no . . C3 C10 3.512(8) no . . C4 C5 2.924(10) no . . C4 C6 3.532(9) no . . C4 C7 2.933(8) no . . C5 C8 2.927(9) no . . C6 C9 2.910(8) no . . C7 C10 2.915(8) no . . C11 C14 2.796(7) no . . C12 C15 2.774(7) no . . C13 C16 2.797(9) no . . C16 C23 3.520(8) no . . C18 C23 3.570(8) no . . C29 C38 2.788(8) no . . C30 C31 2.923(7) no . . C30 C35 2.937(8) no . . C30 C50 2.918(8) no . . C31 C48 3.524(6) no . . C31 C49 2.931(6) no . . C34 C35 2.955(7) no . . C34 C48 2.932(7) no . . C34 C52 2.939(8) no . . C35 C51 3.528(7) no . . C37 C40 2.774(7) no . . C39 C42 2.800(8) no . . C48 C53 2.933(6) no . . C49 C51 2.926(7) no . . C49 C52 2.933(7) no . . C50 C52 3.521(8) no . . C50 C53 2.936(7) no . . C51 C53 2.929(7) no . . C3 C23 3.598(7) no . 2_755 C8 C17 3.597(7) no . 1_655 C12 C26 3.595(8) no . 2_765 C17 C8 3.597(7) no . 1_455 C23 C3 3.598(7) no . 2_755 C25 C52 3.507(8) no . 1_545 C26 C12 3.595(8) no . 2_765 C52 C25 3.507(8) no . 1_565 V1 H34C 3.4246 no . . V1 H42C 3.5933 no . . V1 H64C 3.0426 no . . V2 H20C 3.3395 no . . V2 H50A 3.4604 no . . P1 H1 3.38(5) no . . P1 H39A 3.3834 no . . P2 H1 3.28(5) no . . P3 H26 3.54(6) no . . P3 H50A 3.5243 no . . P4 H16A 3.4137 no . . P4 H26 3.49(7) no . . O1 H1 3.24(5) no . . O1 H33C 3.2883 no . . O1 H34A 3.4446 no . . O1 H34B 3.4316 no . . O1 H34C 2.3234 no . . O1 H42C 2.7116 no . . O1 H54A 2.9188 no . . O1 H55A 3.4294 no . . O1 H64A 3.4722 no . . O1 H64B 3.4919 no . . O1 H64C 2.3789 no . . O10 H20A 3.4319 no . . O10 H20B 3.4033 no . . O10 H20C 2.2888 no . . O10 H25C 3.3674 no . . O10 H26 3.20(6) no . . O10 H28B 3.0535 no . . O10 H50A 2.7891 no . . O10 H50B 2.8141 no . . O10 H51A 2.8333 no . . O10 H51C 3.5139 no . . O10 H59C 3.0748 no . . N1 H1 3.42(5) no . . N1 H39A 2.6402 no . . N1 H39B 2.6498 no . . N1 H49A 2.6458 no . . N1 H49B 2.6702 no . . N1 H53A 3.5738 no . . N1 H54B 3.5678 no . . N1 H57A 3.2384 no . . N1 H61B 3.0714 no . . N1 H62A 2.6912 no . . N1 H62B 2.6619 no . . N1 H64C 3.2441 no . . N2 H16A 2.6404 no . . N2 H16B 2.6316 no . . N2 H17A 2.6386 no . . N2 H17B 2.6513 no . . N2 H28C 3.4770 no . . N2 H37C 3.4314 no . . N2 H38A 2.6552 no . . N2 H38B 2.6365 no . . N2 H40A 3.4496 no . . N2 H52B 3.1476 no . . C1 H56B 3.2770 no . . C1 H61B 3.3157 no . . C1 H63 3.3719 no . . C1 H65 3.3517 no . . C1 H66A 3.2431 no . . C1 H67B 3.2159 no . . C1 H68 3.3590 no . . C2 H39A 3.3326 no . . C2 H39B 2.6913 no . . C2 H49A 3.3356 no . . C2 H49B 2.7123 no . . C2 H57A 3.1223 no . . C2 H61B 3.1307 no . . C2 H66A 2.6851 no . . C2 H66B 3.3339 no . . C2 H67A 3.3508 no . . C2 H67B 2.6746 no . . C3 H39A 2.6611 no . . C3 H39B 3.3288 no . . C3 H56A 3.3429 no . . C3 H56B 2.6832 no . . C3 H62A 2.6979 no . . C3 H62B 3.3379 no . . C3 H64C 3.1762 no . . C3 H67A 3.3336 no . . C3 H67B 2.6548 no . . C4 H49A 2.6530 no . . C4 H49B 3.3302 no . . C4 H53A 2.9745 no . . C4 H54B 3.4673 no . . C4 H56A 3.3390 no . . C4 H56B 2.6823 no . . C4 H61B 3.2796 no . . C4 H62A 3.3363 no . . C4 H62B 2.6844 no . . C4 H66A 2.6532 no . . C4 H66B 3.3150 no . . C5 H39B 3.2470 no . . C5 H49B 3.2978 no . . C5 H56A 3.2473 no . . C5 H63 3.3792 no . . C5 H65 3.3061 no . . C6 H49A 3.3252 no . . C6 H49B 2.6812 no . . C6 H56A 2.6876 no . . C6 H56B 3.3260 no . . C6 H62A 2.6787 no . . C6 H62B 3.3575 no . . C6 H66A 3.3694 no . . C6 H66B 2.7179 no . . C7 H39A 3.2443 no . . C7 H62A 3.2624 no . . C7 H65 3.3167 no . . C7 H66B 3.2333 no . . C7 H68 3.3713 no . . C8 H39A 2.6820 no . . C8 H39B 3.3363 no . . C8 H49A 2.6787 no . . C8 H49B 3.3350 no . . C8 H66A 3.3068 no . . C8 H66B 2.6525 no . . C8 H67A 2.7001 no . . C8 H67B 3.3267 no . . C9 H49A 3.2122 no . . C9 H62B 3.2367 no . . C9 H63 3.3239 no . . C9 H67A 3.2636 no . . C9 H68 3.3129 no . . C10 H39A 3.3085 no . . C10 H39B 2.6688 no . . C10 H56A 2.6625 no . . C10 H56B 3.3030 no . . C10 H62A 3.3294 no . . C10 H62B 2.6943 no . . C10 H67A 2.7443 no . . C10 H67B 3.3585 no . . C11 H31 3.2422 no . . C11 H33C 3.1076 no . . C11 H34A 3.1132 no . . C11 H34B 3.1000 no . . C11 H34C 2.5173 no . . C11 H42C 3.3922 no . . C11 H44 3.2506 no . . C11 H54A 3.5062 no . . C11 H55A 3.0091 no . . C11 H64A 3.1292 no . . C11 H64B 3.1434 no . . C11 H64C 2.5525 no . . C12 H32 3.2548 no . . C12 H33C 2.9076 no . . C12 H42C 3.5818 no . . C13 H34A 2.7663 no . . C13 H34B 2.7658 no . . C13 H34C 3.2965 no . . C13 H44 3.2203 no . . C15 H31 3.2237 no . . C15 H55A 3.2633 no . . C15 H64A 2.7682 no . . C15 H64B 2.7656 no . . C15 H64C 3.2980 no . . C16 H32 3.2724 no . . C16 H55A 2.7654 no . . C17 H31 2.6731 no . . C17 H33C 2.9676 no . . C17 H42C 3.0986 no . . C18 H44 2.6728 no . . C18 H49A 3.2734 no . . C18 H49B 3.5374 no . . C18 H54A 3.3530 no . . C18 H55A 3.0863 no . . C18 H55C 3.2973 no . . C19 H33A 3.2968 no . . C19 H42B 3.5707 no . . C19 H48A 3.2107 no . . C19 H48B 3.2040 no . . C19 H53B 3.5616 no . . C19 H57C 3.3503 no . . C19 H58A 3.1275 no . . C19 H58C 3.4359 no . . C19 H61A 3.2128 no . . C19 H61B 3.2052 no . . C20 H1 3.40(5) no . . C20 H48A 3.1801 no . . C20 H48C 3.1091 no . . C20 H57C 2.8527 no . . C20 H61B 3.1379 no . . C20 H61C 3.0688 no . . C21 H1 3.01(4) no . . C21 H58A 3.3601 no . . C21 H58B 2.9706 no . . C21 H61A 3.1626 no . . C21 H61C 3.1379 no . . C22 H39B 3.1240 no . . C22 H48B 3.1702 no . . C22 H48C 3.1302 no . . C22 H53B 3.3285 no . . C22 H58B 3.2750 no . . C22 H58C 2.9577 no . . C22 H62B 3.2563 no . . C23 H33B 2.8459 no . . C23 H33C 3.0060 no . . C23 H57A 3.0552 no . . C23 H57B 2.7833 no . . C23 H64B 3.1362 no . . C23 H64C 3.5403 no . . C24 H1 3.50(4) no . . C24 H34A 3.3780 no . . C24 H55A 2.9225 no . . C24 H55B 2.9194 no . . C24 H57B 2.9564 no . . C24 H57C 2.9430 no . . C25 H33A 3.0037 no . . C25 H33B 2.9012 no . . C25 H55B 2.7961 no . . C25 H55C 3.0378 no . . C25 H58A 3.3392 no . . C25 H58C 3.3574 no . . C25 H62A 3.2703 no . . C26 H39A 3.3088 no . . C26 H42A 2.8292 no . . C26 H42C 3.0509 no . . C26 H53A 3.0596 no . . C26 H53C 2.9075 no . . C26 H64C 3.3276 no . . C27 H34C 3.1909 no . . C27 H53B 2.9846 no . . C27 H53C 2.8965 no . . C27 H54A 2.9622 no . . C27 H54C 2.9084 no . . C28 H39A 3.2651 no . . C28 H39B 3.4127 no . . C28 H42A 2.9404 no . . C28 H42B 2.9374 no . . C28 H54B 3.0763 no . . C28 H54C 2.8925 no . . C28 H61A 3.0256 no . . C29 H20A 3.1339 no . . C29 H20B 3.1153 no . . C29 H20C 2.5220 no . . C29 H25C 3.1852 no . . C29 H28B 3.5084 no . . C29 H30 3.2563 no . . C29 H50A 2.7361 no . . C29 H50B 2.7367 no . . C29 H50C 3.2802 no . . C29 H51A 3.3097 no . . C29 H59C 2.9905 no . . C29 H60 3.2414 no . . C30 H16B 3.2488 no . . C30 H17B 3.2639 no . . C30 H24A 3.2564 no . . C30 H45 3.3398 no . . C30 H46 3.3485 no . . C31 H17A 2.6903 no . . C31 H17B 3.3441 no . . C31 H18A 3.3271 no . . C31 H18B 2.6530 no . . C31 H24A 3.3267 no . . C31 H24B 2.6538 no . . C31 H28C 3.4613 no . . C31 H38A 3.3409 no . . C31 H38B 2.6846 no . . C31 H40A 3.0082 no . . C31 H52B 3.2680 no . . C32 H16A 3.2656 no . . C32 H16B 3.4586 no . . C32 H28A 2.8698 no . . C32 H28C 3.1015 no . . C32 H51B 2.8582 no . . C32 H51C 3.0735 no . . C32 H52A 3.0217 no . . C33 H16A 3.3228 no . . C33 H40A 3.2350 no . . C33 H40C 2.7837 no . . C33 H50B 3.0944 no . . C33 H51A 2.9225 no . . C33 H51B 2.9119 no . . C34 H17A 3.2784 no . . C34 H36A 3.2635 no . . C34 H38B 3.2582 no . . C34 H43 3.3400 no . . C34 H46 3.3519 no . . C35 H16A 2.6884 no . . C35 H16B 3.3389 no . . C35 H24A 3.3470 no . . C35 H24B 2.6757 no . . C35 H36A 3.3368 no . . C35 H36B 2.6616 no . . C35 H38A 2.6876 no . . C35 H38B 3.3344 no . . C35 H50A 3.4052 no . . C36 H17B 3.5298 no . . C36 H37A 2.9151 no . . C36 H37C 3.0433 no . . C36 H50A 2.8074 no . . C36 H59B 2.8485 no . . C36 H59C 3.0842 no . . C37 H30 3.1954 no . . C37 H50A 3.1865 no . . C37 H50B 3.1490 no . . C37 H50C 2.6055 no . . C39 H20A 2.7686 no . . C39 H20B 2.7690 no . . C39 H20C 3.2890 no . . C39 H60 3.1957 no . . C40 H29 3.2424 no . . C40 H51A 3.4822 no . . C40 H59C 2.9039 no . . C41 H26 3.56(6) no . . C41 H30 2.6778 no . . C41 H51A 3.2097 no . . C41 H59C 2.9705 no . . C42 H25C 2.9196 no . . C42 H29 3.2804 no . . C43 H20C 3.4353 no . . C43 H35A 3.2157 no . . C43 H35B 3.2092 no . . C43 H37B 3.3406 no . . C43 H47A 3.2802 no . . C43 H47B 3.2908 no . . C43 H51C 3.5455 no . . C43 H52A 3.2543 no . . C43 H52B 3.2497 no . . C43 H59A 3.4833 no . . C44 H26 3.05(6) no . . C44 H47B 3.1728 no . . C44 H47C 3.1448 no . . C44 H52A 3.1516 no . . C44 H52C 3.1263 no . . C45 H35A 3.1796 no . . C45 H35C 3.1260 no . . C45 H37B 2.8736 no . . C45 H52B 3.1781 no . . C45 H52C 3.1079 no . . C46 H20C 3.2415 no . . C46 H28A 2.9095 no . . C46 H28B 2.9179 no . . C46 H40B 2.8567 no . . C46 H40C 3.0770 no . . C47 H17A 3.4739 no . . C47 H25C 2.9126 no . . C47 H28B 3.2908 no . . C47 H60 2.7222 no . . C48 H17A 3.3282 no . . C48 H17B 2.6795 no . . C48 H18A 2.7140 no . . C48 H18B 3.3437 no . . C48 H24A 2.6964 no . . C48 H24B 3.3232 no . . C48 H38A 2.6855 no . . C48 H38B 3.3440 no . . C49 H16A 3.2512 no . . C49 H18A 3.2684 no . . C49 H38A 3.2576 no . . C49 H43 3.3415 no . . C49 H45 3.3564 no . . C50 H16A 2.6661 no . . C50 H16B 3.3233 no . . C50 H17A 2.6932 no . . C50 H17B 3.3431 no . . C50 H18A 2.7179 no . . C50 H18B 3.3373 no . . C50 H36A 2.6951 no . . C50 H36B 3.3279 no . . C51 H16A 3.3245 no . . C51 H16B 2.6703 no . . C51 H24A 2.7170 no . . C51 H24B 3.3380 no . . C51 H36A 2.7181 no . . C51 H36B 3.3377 no . . C51 H38A 3.3112 no . . C51 H38B 2.6581 no . . C52 H16A 3.3375 no . . C52 H16B 2.6882 no . . C52 H17A 3.3362 no . . C52 H17B 2.6898 no . . C52 H18A 3.3164 no . . C52 H18B 2.6405 no . . C52 H36A 3.3430 no . . C52 H36B 2.6765 no . . C52 H37C 3.2068 no . . C52 H52B 3.2296 no . . C53 H18B 3.2262 no . . C53 H24B 3.2373 no . . C53 H36B 3.2338 no . . C53 H43 3.3616 no . . C53 H45 3.3884 no . . C53 H46 3.3648 no . . C53 H52B 3.3871 no . . C54 H16B 3.1094 no . . C54 H35B 3.1620 no . . C54 H35C 3.1115 no . . C54 H38B 3.3529 no . . C54 H40A 3.2742 no . . C54 H47A 3.1811 no . . C54 H47C 3.1126 no . . C55 H25A 2.9256 no . . C55 H25B 3.0364 no . . C55 H38A 3.2926 no . . C55 H47A 3.0793 no . . C55 H59A 2.9574 no . . C55 H59B 2.9560 no . . C56 H20A 3.4343 no . . C56 H20C 3.5157 no . . C56 H25A 2.8984 no . . C56 H25C 3.0315 no . . C56 H37A 2.8996 no . . C56 H37B 3.0176 no . . H1 H33A 3.0044 no . . H1 H34C 3.0728 no . . H1 H42B 3.2917 no . . H1 H48A 2.9758 no . . H1 H48B 3.1316 no . . H1 H58A 3.2833 no . . H16A H17A 2.5177 no . . H16A H17B 3.5763 no . . H16A H18B 3.5409 no . . H16A H24A 3.5482 no . . H16A H24B 2.4738 no . . H16A H28C 2.5851 no . . H16A H38B 3.5694 no . . H16A H40A 2.5976 no . . H16A H40C 3.5351 no . . H16A H45 2.3863 no . . H16B H17A 3.5708 no . . H16B H18A 3.5507 no . . H16B H18B 2.4772 no . . H16B H24B 3.5389 no . . H16B H38A 3.5750 no . . H16B H38B 2.5155 no . . H16B H40A 2.5602 no . . H16B H45 2.3829 no . . H16B H52A 2.9051 no . . H16B H52B 2.4611 no . . H17A H24A 3.5733 no . . H17A H24B 2.5038 no . . H17A H28C 2.9138 no . . H17A H36B 3.5440 no . . H17A H38A 3.5731 no . . H17A H46 2.3885 no . . H17A H50A 3.0032 no . . H17A H50B 3.1060 no . . H17B H24B 3.5602 no . . H17B H25B 2.7327 no . . H17B H36A 3.5625 no . . H17B H36B 2.4871 no . . H17B H38A 2.5212 no . . H17B H38B 3.5720 no . . H17B H46 2.3913 no . . H17B H50A 2.9362 no . . H18A H24A 2.5757 no . . H18A H36A 2.5692 no . . H18A H36B 3.5922 no . . H18A H38B 3.5371 no . . H18A H43 2.3300 no . . H18A H45 2.3602 no . . H18B H38A 3.5224 no . . H18B H38B 2.4596 no . . H18B H43 2.3479 no . . H18B H45 2.3743 no . . H18B H52B 3.5166 no . . H20A H30 2.7219 no . . H20A H59A 3.3753 no . . H20A H59C 2.6624 no . . H20B H30 2.7379 no . . H20B H51A 3.0150 no . . H20B H51C 3.4980 no . . H20C H26 2.6373 no . . H20C H30 3.5820 no . . H20C H51A 2.7876 no . . H20C H51C 2.9746 no . . H20C H59A 3.4449 no . . H20C H59C 2.9061 no . . H24A H36A 2.5422 no . . H24A H36B 3.5811 no . . H24A H45 2.3589 no . . H24A H46 2.3540 no . . H24B H36A 3.5757 no . . H24B H45 2.3723 no . . H24B H46 2.3642 no . . H25A H37A 2.6655 no . . H25A H37C 3.2099 no . . H25A H59B 2.5851 no . . H25A H59C 3.2522 no . . H25B H37A 3.1862 no . . H25B H37C 2.9151 no . . H25B H38A 3.5102 no . . H25B H50A 2.6999 no . . H25C H50A 2.2431 no . . H25C H50C 3.3022 no . . H25C H59B 3.1106 no . . H25C H59C 2.9698 no . . H26 H35A 2.9227 no . . H26 H35B 3.1333 no . . H26 H47B 3.5735 no . . H26 H51C 3.0910 no . . H26 H59A 3.1663 no . . H28A H40A 3.3733 no . . H28A H40C 2.4884 no . . H28A H51A 3.1326 no . . H28A H51B 2.7005 no . . H28B H50B 2.4163 no . . H28B H51A 2.7202 no . . H28B H51B 3.1295 no . . H28C H40A 3.2028 no . . H28C H40C 3.0586 no . . H28C H50B 3.0132 no . . H29 H30 2.2899 no . . H29 H60 2.2799 no . . H31 H32 2.3103 no . . H31 H34A 2.7109 no . . H31 H34B 2.7287 no . . H31 H34C 3.5802 no . . H32 H44 2.3117 no . . H33A H34A 3.3785 no . . H33A H34C 3.5559 no . . H33A H57B 3.2506 no . . H33A H57C 2.8058 no . . H33A H58A 3.5578 no . . H33B H55A 3.0311 no . . H33B H55B 2.6423 no . . H33B H57B 2.7128 no . . H33B H57C 3.0900 no . . H33C H34A 2.5738 no . . H33C H34C 2.9989 no . . H33C H55A 2.8125 no . . H33C H55B 3.2480 no . . H34B H42C 3.0318 no . . H34C H42B 3.2030 no . . H34C H42C 2.4792 no . . H35A H47B 3.0374 no . . H35A H47C 3.3976 no . . H35B H40B 3.4327 no . . H35B H52A 3.0147 no . . H35B H52C 3.3800 no . . H35C H47B 3.3621 no . . H35C H47C 2.9522 no . . H35C H52A 3.3449 no . . H35C H52C 2.9355 no . . H36A H38A 3.5649 no . . H36A H43 2.3757 no . . H36A H46 2.3408 no . . H36B H38A 2.4995 no . . H36B H38B 3.5644 no . . H36B H43 2.3847 no . . H36B H46 2.3529 no . . H37A H59A 3.0937 no . . H37A H59B 2.7018 no . . H37B H47A 2.2707 no . . H37B H47B 2.7722 no . . H37B H59A 2.8262 no . . H37B H59B 3.2547 no . . H37C H38A 2.4140 no . . H37C H38B 3.2572 no . . H37C H47A 3.1064 no . . H38A H43 2.3699 no . . H38B H43 2.3762 no . . H38B H47A 3.5683 no . . H38B H52B 2.4082 no . . H39A H49A 2.4670 no . . H39A H49B 3.5477 no . . H39A H53A 2.5030 no . . H39A H54B 2.5661 no . . H39A H56A 3.5645 no . . H39A H56B 2.5029 no . . H39A H62B 3.5687 no . . H39A H65 2.3604 no . . H39A H66A 3.5323 no . . H39B H49A 3.5401 no . . H39B H53A 2.5765 no . . H39B H56B 3.5599 no . . H39B H61A 2.8747 no . . H39B H61B 2.5122 no . . H39B H62A 3.5800 no . . H39B H62B 2.5226 no . . H39B H65 2.3545 no . . H39B H66A 2.4831 no . . H39B H66B 3.5498 no . . H40A H52A 2.4704 no . . H40A H52B 3.3495 no . . H40B H51B 2.8722 no . . H40B H51C 2.7998 no . . H40B H52A 2.7768 no . . H40C H51B 2.8051 no . . H40C H51C 3.4723 no . . H42A H53B 3.2207 no . . H42A H53C 2.6990 no . . H42A H54A 3.0379 no . . H42A H54C 2.6039 no . . H42B H53B 2.7879 no . . H42B H53C 3.0948 no . . H42C H54A 2.8912 no . . H42C H54C 3.2703 no . . H44 H64A 2.7273 no . . H44 H64B 2.7111 no . . H44 H64C 3.5802 no . . H47A H52B 3.0522 no . . H47A H52C 3.3651 no . . H47C H52B 3.3672 no . . H47C H52C 2.9073 no . . H48A H58A 3.2658 no . . H48A H58B 3.1492 no . . H48B H53B 3.3141 no . . H48B H61A 3.0252 no . . H48B H61C 3.3879 no . . H48C H58B 2.7866 no . . H48C H61A 3.3662 no . . H48C H61C 2.9575 no . . H49A H54B 3.0261 no . . H49A H56A 3.5686 no . . H49A H56B 2.5029 no . . H49A H62A 3.5825 no . . H49A H63 2.3885 no . . H49A H64A 3.4942 no . . H49A H64B 3.3107 no . . H49A H64C 2.5682 no . . H49A H67B 3.5420 no . . H49B H55C 2.8568 no . . H49B H56B 3.5606 no . . H49B H62A 2.5504 no . . H49B H62B 3.5906 no . . H49B H63 2.3793 no . . H49B H64B 3.2010 no . . H49B H64C 2.9916 no . . H49B H67A 3.5605 no . . H49B H67B 2.4856 no . . H50A H60 3.3828 no . . H50B H60 3.3480 no . . H50C H60 2.4196 no . . H53A H54B 2.9785 no . . H53A H54C 3.1842 no . . H53A H61A 2.7877 no . . H53B H61A 2.4763 no . . H53C H54B 3.2284 no . . H53C H54C 2.6268 no . . H54A H64A 3.2097 no . . H54A H64C 2.8290 no . . H54B H64C 3.1700 no . . H55A H64B 2.7170 no . . H55A H64C 3.2616 no . . H55B H57A 3.1562 no . . H55B H57B 2.4598 no . . H55C H57A 2.9971 no . . H55C H57B 3.1139 no . . H55C H64B 2.7229 no . . H55C H64C 3.2195 no . . H56A H63 2.3632 no . . H56A H65 2.3425 no . . H56A H66A 3.5415 no . . H56A H66B 2.4805 no . . H56A H67A 2.5388 no . . H56A H67B 3.5771 no . . H56B H63 2.3581 no . . H56B H65 2.3420 no . . H56B H66B 3.5302 no . . H56B H67A 3.5784 no . . H57A H58C 3.3067 no . . H57A H62A 2.3467 no . . H57A H62B 3.1996 no . . H57C H58A 2.3982 no . . H57C H58C 2.5870 no . . H58B H61B 3.5904 no . . H58B H61C 3.0964 no . . H58C H61B 2.8398 no . . H58C H61C 3.0524 no . . H58C H62B 3.5372 no . . H61B H62B 2.3021 no . . H61B H66A 3.5825 no . . H62A H66A 3.5689 no . . H62A H67A 3.5561 no . . H62A H67B 2.4840 no . . H62A H68 2.3800 no . . H62B H66A 2.5262 no . . H62B H66B 3.5774 no . . H62B H67B 3.5673 no . . H62B H68 2.3791 no . . H63 H67A 2.3433 no . . H63 H67B 2.3598 no . . H65 H66A 2.3093 no . . H65 H66B 2.3115 no . . H66A H68 2.3662 no . . H66B H67A 2.5835 no . . H66B H68 2.3599 no . . H67A H68 2.4110 no . . H67B H68 2.4336 no . . C3 H47C 3.3664 no . 2_765 C3 H55A 3.4349 no . 2_755 C3 H55B 3.1008 no . 2_755 C4 H35B 3.3067 no . 1_655 C4 H51C 3.5200 no . 1_655 C5 H60 3.4185 no . 2_766 C6 H32 3.5220 no . 2_755 C6 H55A 3.4990 no . 2_755 C7 H47C 3.1320 no . 2_765 C7 H55A 3.4556 no . 2_755 C7 H55B 3.3062 no . 2_755 C8 H31 3.1196 no . 1_655 C8 H34A 2.7693 no . 1_655 C8 H47C 3.2768 no . 2_765 C9 H34A 2.9760 no . 1_655 C9 H35B 3.3023 no . 1_655 C9 H40B 3.4432 no . 1_655 C10 H60 2.9162 no . 2_766 C11 H42A 3.4397 no . 2_765 C11 H54C 3.3144 no . 2_765 C12 H54C 2.7544 no . 2_765 C12 H56A 3.2605 no . 1_455 C13 H35A 3.4178 no . 2_665 C13 H47B 3.2618 no . 2_665 C13 H54C 2.7471 no . 2_765 C13 H56A 3.0870 no . 1_455 C13 H56B 3.4855 no . 1_455 C14 H42A 3.4381 no . 2_765 C14 H47B 3.2919 no . 2_665 C14 H53C 3.3482 no . 2_765 C14 H54C 3.2841 no . 2_765 C14 H67A 3.4855 no . 2_755 C14 H67B 2.9875 no . 2_755 C15 H18B 3.1366 no . 2_765 C15 H42A 2.9461 no . 2_765 C15 H67B 2.8252 no . 2_755 C16 H42A 2.9440 no . 2_765 C16 H67B 3.5627 no . 2_755 C17 H40B 3.5536 no . . C17 H52A 3.1913 no . . C17 H54C 3.2101 no . 2_765 C17 H56A 3.0106 no . 1_455 C17 H56B 3.5171 no . 1_455 C17 H65 3.2552 no . 1_455 C18 H42A 3.4087 no . 2_765 C18 H52C 3.3869 no . 2_765 C18 H55B 3.5637 no . 2_755 C18 H55C 3.5189 no . 2_755 C20 H17A 3.5562 no . 2_766 C20 H24B 3.3277 no . 2_766 C20 H29 3.5725 no . 2_666 C20 H30 3.2736 no . 2_666 C20 H36B 3.5452 no . 1_545 C20 H46 3.3749 no . 2_766 C21 H16A 3.3794 no . . C21 H20B 3.5212 no . 1_655 C21 H30 3.4367 no . 2_666 C21 H40C 3.4886 no . . C21 H48C 3.1747 no . 2_766 C22 H20B 2.9682 no . 1_655 C22 H50B 3.4313 no . 2_766 C22 H51C 3.4400 no . 1_655 C23 H49B 2.8420 no . 2_755 C23 H55C 3.2027 no . 2_755 C23 H63 3.3078 no . 2_755 C23 H64B 3.1441 no . 2_755 C23 H67B 3.5670 no . 2_755 C24 H66B 3.1787 no . 1_455 C25 H37C 3.1451 no . 1_545 C25 H38A 3.0573 no . 1_545 C25 H38B 3.2401 no . 1_545 C25 H43 3.2495 no . 1_545 C26 H34B 3.2337 no . 2_765 C26 H35A 3.3409 no . 1_655 C26 H52C 3.4978 no . 2_765 C27 H16B 3.4669 no . . C27 H18B 3.5666 no . . C27 H52A 3.5564 no . . C27 H54A 3.5791 no . 2_765 C27 H64A 3.5640 no . 2_765 C28 H20C 3.5924 no . 1_655 C28 H26 3.32(6) no . 1_655 C28 H35A 3.2944 no . 1_655 C28 H45 3.4394 no . . C29 H51B 3.5633 no . 2_666 C30 H57A 3.4118 no . 1_565 C31 H42B 3.3560 no . . C31 H48B 3.3370 no . . C32 H48A 3.3025 no . . C32 H65 3.4980 no . 1_455 C33 H20B 3.5261 no . 2_666 C33 H48A 3.3438 no . . C33 H51A 3.5049 no . 2_666 C33 H61C 3.1825 no . 2_766 C34 H20A 2.9166 no . 1_655 C34 H42B 3.5243 no . . C34 H48B 3.3274 no . . C35 H36B 3.2127 no . 2_776 C35 H46 3.4533 no . 2_776 C35 H58B 3.4879 no . 2_766 C36 H25C 3.5056 no . 2_676 C36 H36A 3.5793 no . 2_776 C36 H59B 3.5571 no . 2_676 C36 H59C 3.5211 no . 2_676 C37 H25A 3.0364 no . 2_676 C37 H37A 3.1046 no . 2_676 C37 H51B 2.9326 no . 2_666 C37 H59B 3.2927 no . 2_676 C37 H66A 2.9758 no . 2_766 C38 H25A 2.9110 no . 2_676 C38 H28A 3.2881 no . 2_666 C38 H37A 2.9822 no . 2_676 C38 H40C 3.2309 no . 2_666 C38 H51B 3.3366 no . 2_666 C38 H58A 3.3794 no . 2_666 C39 H24A 3.1818 no . 1_455 C39 H24B 3.4209 no . 1_455 C39 H25A 3.1624 no . 2_676 C39 H28A 2.8069 no . 2_666 C39 H48A 3.4280 no . 2_666 C39 H58A 3.4811 no . 2_666 C40 H24A 3.2658 no . 1_455 C40 H25A 3.5361 no . 2_676 C40 H28A 2.9939 no . 2_666 C41 H24A 3.0597 no . 1_455 C41 H24B 3.5413 no . 1_455 C41 H28A 3.4694 no . 2_666 C41 H45 3.1919 no . 1_455 C41 H53B 3.2692 no . 1_455 C41 H61A 3.1042 no . 1_455 C42 H25A 3.4416 no . 2_676 C42 H51B 3.0680 no . 2_666 C44 H31 3.4606 no . 2_665 C44 H34B 3.5895 no . . C44 H35C 3.4851 no . 2_665 C44 H39A 3.3923 no . 1_455 C44 H53A 3.4765 no . 1_455 C45 H31 3.2976 no . 2_665 C45 H56B 3.4435 no . 2_765 C45 H63 3.2328 no . 2_765 C46 H28B 3.4971 no . 2_666 C46 H39B 3.5341 no . 1_455 C46 H61A 3.5703 no . 1_455 C46 H66A 3.5109 no . 1_455 C47 H36A 3.3092 no . 2_776 C47 H51B 3.5685 no . 2_666 C47 H61C 3.5500 no . 2_766 C48 H17B 3.2034 no . 2_776 C48 H25B 3.5806 no . 2_776 C48 H46 3.4369 no . 2_776 C48 H50A 3.5809 no . 2_776 C49 H17B 3.3084 no . 2_776 C49 H25B 3.4364 no . 2_776 C49 H36B 3.2860 no . 2_776 C49 H46 3.5989 no . 2_776 C49 H58B 3.2617 no . 2_766 C50 H20A 2.7669 no . 1_655 C50 H30 3.2233 no . 1_655 C50 H58B 3.1435 no . 2_766 C51 H44 3.1455 no . 2_765 C52 H57A 3.4209 no . 1_565 C52 H57B 3.1328 no . 1_565 C52 H57C 3.3967 no . 1_565 C54 H34B 3.1650 no . . C54 H42B 3.5409 no . . C54 H42C 3.5122 no . . C54 H64A 3.1169 no . 2_765 C55 H29 3.4161 no . 2_676 C55 H33B 3.3783 no . 1_565 C55 H57B 3.4419 no . 1_565 C55 H57C 3.4792 no . 1_565 C56 H18A 3.3268 no . 1_455 C56 H25C 3.4052 no . 2_676 H1 H40A 3.4138 no . . H1 H40C 3.2528 no . . H16A C21 3.3794 no . . H16A H48A 3.2111 no . . H16A H48B 2.7054 no . . H16B C27 3.4669 no . . H16B H42B 2.5933 no . . H16B H48B 3.5655 no . . H17A C20 3.5562 no . 2_766 H17A H36B 3.1877 no . 2_776 H17A H58B 2.8396 no . 2_766 H17A H58C 3.4076 no . 2_766 H17B C48 3.2034 no . 2_776 H17B C49 3.3084 no . 2_776 H17B H36A 3.1384 no . 2_776 H17B H36B 2.7431 no . 2_776 H17B H46 2.6285 no . 2_776 H18A C56 3.3268 no . 1_655 H18A H20A 3.3384 no . 1_655 H18A H44 3.0957 no . 2_765 H18A H59A 2.8392 no . 1_655 H18A H59B 3.3617 no . 1_655 H18A H59C 3.2508 no . 1_655 H18B C15 3.1366 no . 2_765 H18B C27 3.5666 no . . H18B H42A 3.0945 no . . H18B H42B 3.1351 no . . H18B H44 2.4415 no . 2_765 H18B H64A 3.4480 no . 2_765 H20A C34 2.9166 no . 1_455 H20A C50 2.7669 no . 1_455 H20A H18A 3.3384 no . 1_455 H20A H24A 2.2376 no . 1_455 H20A H24B 2.8340 no . 1_455 H20A H45 2.3340 no . 1_455 H20A H48B 3.4036 no . 1_455 H20A H53B 3.0124 no . 1_455 H20A H61A 3.4620 no . 1_455 H20B C21 3.5212 no . 1_455 H20B C22 2.9682 no . 1_455 H20B C33 3.5261 no . 2_666 H20B H24A 3.5581 no . 1_455 H20B H28A 2.9592 no . 2_666 H20B H28B 3.3752 no . 2_666 H20B H45 3.3235 no . 1_455 H20B H48B 3.0670 no . 1_455 H20B H48C 3.3199 no . 1_455 H20B H53B 3.1660 no . 1_455 H20B H61A 2.3925 no . 1_455 H20B H61C 2.7552 no . 1_455 H20C C28 3.5924 no . 1_455 H20C H53A 3.4540 no . 1_455 H20C H53B 3.0789 no . 1_455 H20C H61A 3.0689 no . 1_455 H24A C39 3.1818 no . 1_655 H24A C40 3.2658 no . 1_655 H24A C41 3.0597 no . 1_655 H24A H20A 2.2376 no . 1_655 H24A H20B 3.5581 no . 1_655 H24A H25A 3.4980 no . 2_776 H24A H25B 3.1954 no . 2_776 H24A H30 2.8433 no . 1_655 H24A H58B 3.4857 no . 2_766 H24A H59C 2.9106 no . 1_655 H24B C20 3.3277 no . 2_766 H24B C39 3.4209 no . 1_655 H24B C41 3.5413 no . 1_655 H24B H20A 2.8340 no . 1_655 H24B H30 2.6953 no . 1_655 H24B H48B 3.1601 no . . H24B H58A 3.5715 no . 2_766 H24B H58B 2.4020 no . 2_766 H25A C37 3.0364 no . 2_676 H25A C38 2.9110 no . 2_676 H25A C39 3.1624 no . 2_676 H25A C40 3.5361 no . 2_676 H25A C42 3.4416 no . 2_676 H25A H24A 3.4980 no . 2_776 H25A H25C 3.0249 no . 2_676 H25A H29 3.2141 no . 2_676 H25A H30 3.5826 no . 2_676 H25A H59B 3.5329 no . 2_676 H25A H59C 3.1194 no . 2_676 H25A H60 3.3949 no . 2_676 H25B C48 3.5806 no . 2_776 H25B C49 3.4364 no . 2_776 H25B H24A 3.1954 no . 2_776 H25B H36A 2.9716 no . 2_776 H25B H46 2.7882 no . 2_776 H25C C36 3.5056 no . 2_676 H25C C56 3.4052 no . 2_676 H25C H25A 3.0249 no . 2_676 H25C H25C 3.1801 no . 2_676 H25C H36A 3.3355 no . 2_776 H25C H59B 2.8272 no . 2_676 H25C H59C 3.1611 no . 2_676 H26 C28 3.32(6) no . 1_455 H26 H53A 2.8886 no . 1_455 H26 H53B 3.5347 no . 1_455 H26 H53C 3.0275 no . 1_455 H28A C38 3.2881 no . 2_666 H28A C39 2.8069 no . 2_666 H28A C40 2.9939 no . 2_666 H28A C41 3.4694 no . 2_666 H28A H20B 2.9592 no . 2_666 H28A H30 2.9289 no . 2_666 H28A H48A 2.8922 no . . H28A H51A 3.4809 no . 2_666 H28A H61C 3.3863 no . 2_766 H28B C46 3.4971 no . 2_666 H28B H20B 3.3752 no . 2_666 H28B H51A 2.7042 no . 2_666 H28B H51B 3.4807 no . 2_666 H28B H61C 2.7548 no . 2_766 H28C H48A 3.0095 no . . H28C H48C 3.5252 no . 2_766 H28C H61C 2.9173 no . 2_766 H29 C20 3.5725 no . 2_666 H29 C55 3.4161 no . 2_676 H29 H25A 3.2141 no . 2_676 H29 H33A 3.0822 no . 2_666 H29 H37A 2.5850 no . 2_676 H29 H37C 3.4639 no . 2_676 H29 H40C 2.9997 no . 2_666 H29 H48A 3.5343 no . 2_666 H29 H58A 2.7391 no . 2_666 H30 C20 3.2736 no . 2_666 H30 C21 3.4367 no . 2_666 H30 C50 3.2233 no . 1_455 H30 H24A 2.8433 no . 1_455 H30 H24B 2.6953 no . 1_455 H30 H25A 3.5826 no . 2_676 H30 H28A 2.9289 no . 2_666 H30 H48A 2.8225 no . 2_666 H30 H48C 3.3588 no . 2_666 H30 H58A 2.9274 no . 2_666 H30 H58B 2.8603 no . 2_666 H31 C8 3.1196 no . 1_455 H31 C44 3.4606 no . 2_665 H31 C45 3.2976 no . 2_665 H31 H35A 2.8474 no . 2_665 H31 H35C 3.3690 no . 2_665 H31 H47B 2.6280 no . 2_665 H31 H47C 3.2339 no . 2_665 H31 H54C 2.9645 no . 2_765 H31 H56A 2.6497 no . 1_455 H31 H56B 2.7037 no . 1_455 H32 C6 3.5220 no . 2_755 H32 H47B 2.7051 no . 2_665 H32 H53C 3.2419 no . 2_765 H32 H59A 3.4911 no . 2_665 H32 H67A 3.2331 no . 2_755 H32 H67B 3.0299 no . 2_755 H32 H68 3.5183 no . 2_755 H33A H29 3.0822 no . 2_666 H33A H37A 3.1845 no . 1_545 H33A H37C 3.4918 no . 1_545 H33A H66B 2.8253 no . 1_455 H33B C55 3.3783 no . 1_545 H33B H37A 3.2636 no . 1_545 H33B H37B 2.9727 no . 1_545 H33B H37C 3.3479 no . 1_545 H33B H47A 3.0122 no . 1_545 H33B H63 3.5875 no . 2_755 H33B H66B 3.1924 no . 1_455 H33B H67A 3.5314 no . 1_455 H33C H56A 2.9037 no . 1_455 H33C H66B 2.9920 no . 1_455 H34A C8 2.7693 no . 1_455 H34A C9 2.9760 no . 1_455 H34A H35B 3.5199 no . . H34A H40B 3.1592 no . . H34A H52A 3.4971 no . . H34A H56A 2.2015 no . 1_455 H34A H56B 2.8560 no . 1_455 H34A H65 2.4139 no . 1_455 H34A H66B 3.2092 no . 1_455 H34B C26 3.2337 no . 2_765 H34B C44 3.5895 no . . H34B C54 3.1650 no . . H34B H35B 3.1636 no . . H34B H35C 3.3019 no . . H34B H52A 2.6456 no . . H34B H52C 2.8736 no . . H34B H54A 3.1380 no . 2_765 H34B H54B 3.3200 no . 2_765 H34B H54C 2.7324 no . 2_765 H34B H56A 3.4183 no . 1_455 H34B H56B 3.4923 no . 1_455 H34B H65 3.3544 no . 1_455 H34C H40A 3.4471 no . . H34C H40B 3.3114 no . . H34C H52A 2.9817 no . . H35A C13 3.4178 no . 2_665 H35A C26 3.3409 no . 1_455 H35A C28 3.2944 no . 1_455 H35A H31 2.8474 no . 2_665 H35A H39A 3.2380 no . 1_455 H35A H53A 2.8731 no . 1_455 H35A H53C 2.9227 no . 1_455 H35A H54B 2.9581 no . 1_455 H35A H54C 2.9407 no . 1_455 H35B C4 3.3067 no . 1_455 H35B C9 3.3023 no . 1_455 H35B H34A 3.5199 no . . H35B H34B 3.1636 no . . H35B H39A 2.7110 no . 1_455 H35B H39B 3.4943 no . 1_455 H35B H53A 3.2624 no . 1_455 H35B H54B 3.5721 no . 1_455 H35B H56B 3.2094 no . 1_455 H35B H65 2.6702 no . 1_455 H35C C44 3.4851 no . 2_665 H35C H31 3.3690 no . 2_665 H35C H34B 3.3019 no . . H35C H35C 2.7393 no . 2_665 H35C H56B 3.3430 no . 2_765 H36A C36 3.5793 no . 2_776 H36A C47 3.3092 no . 2_776 H36A H17B 3.1384 no . 2_776 H36A H25B 2.9716 no . 2_776 H36A H25C 3.3355 no . 2_776 H36A H50A 2.8131 no . 2_776 H36A H50C 2.9207 no . 2_776 H36A H59B 3.5046 no . 1_655 H36B C20 3.5452 no . 1_565 H36B C35 3.2127 no . 2_776 H36B C49 3.2860 no . 2_776 H36B H17A 3.1877 no . 2_776 H36B H17B 2.7431 no . 2_776 H36B H46 2.6019 no . 2_776 H36B H50A 3.4812 no . 2_776 H36B H58B 3.5727 no . 1_565 H36B H58C 2.8123 no . 1_565 H37A C37 3.1046 no . 2_676 H37A C38 2.9822 no . 2_676 H37A H29 2.5850 no . 2_676 H37A H33A 3.1845 no . 1_565 H37A H33B 3.2636 no . 1_565 H37A H60 2.7980 no . 2_676 H37B H33B 2.9727 no . 1_565 H37B H57B 3.3108 no . 1_565 H37C C25 3.1451 no . 1_565 H37C H29 3.4639 no . 2_676 H37C H33A 3.4918 no . 1_565 H37C H33B 3.3479 no . 1_565 H37C H57B 2.7536 no . 1_565 H37C H57C 2.6731 no . 1_565 H37C H58A 3.3347 no . 1_565 H38A C25 3.0573 no . 1_565 H38A H57A 3.1617 no . 1_565 H38A H57B 2.7837 no . 1_565 H38A H57C 2.7288 no . 1_565 H38A H58C 3.4443 no . 1_565 H38B C25 3.2401 no . 1_565 H38B H57A 3.1790 no . 1_565 H38B H57B 2.6707 no . 1_565 H38B H57C 3.3781 no . 1_565 H38B H64A 3.4988 no . 2_765 H39A C44 3.3923 no . 1_655 H39A H35A 3.2380 no . 1_655 H39A H35B 2.7110 no . 1_655 H39B C46 3.5341 no . 1_655 H39B H35B 3.4943 no . 1_655 H39B H51B 3.5706 no . 1_655 H39B H51C 2.6977 no . 1_655 H40A H1 3.4138 no . . H40A H34C 3.4471 no . . H40A H42B 3.3747 no . . H40A H48A 3.1976 no . . H40A H48B 3.5741 no . . H40B C9 3.4432 no . 1_455 H40B C17 3.5536 no . . H40B H34A 3.1592 no . . H40B H34C 3.3114 no . . H40B H65 2.5593 no . 1_455 H40B H66A 3.4120 no . 1_455 H40C C21 3.4886 no . . H40C C38 3.2309 no . 2_666 H40C H1 3.2528 no . . H40C H29 2.9997 no . 2_666 H40C H48A 2.6410 no . . H42A C11 3.4397 no . 2_765 H42A C14 3.4381 no . 2_765 H42A C15 2.9461 no . 2_765 H42A C16 2.9440 no . 2_765 H42A C18 3.4087 no . 2_765 H42A H18B 3.0945 no . . H42A H44 3.1708 no . 2_765 H42A H54A 3.4841 no . 2_765 H42A H64A 2.9261 no . 2_765 H42B C31 3.3560 no . . H42B C34 3.5243 no . . H42B C54 3.5409 no . . H42B H16B 2.5933 no . . H42B H18B 3.1351 no . . H42B H40A 3.3747 no . . H42B H45 3.0667 no . . H42B H52A 3.1314 no . . H42B H52B 3.3318 no . . H42B H52C 3.5995 no . . H42C C54 3.5122 no . . H42C H52A 3.1593 no . . H42C H52C 3.1939 no . . H42C H54A 2.8238 no . 2_765 H42C H64A 3.5033 no . 2_765 H43 C25 3.2495 no . 1_565 H43 H44 3.3126 no . 2_765 H43 H57A 2.6361 no . 1_565 H43 H57B 3.3595 no . 1_565 H43 H57C 3.2666 no . 1_565 H43 H58C 3.4247 no . 1_565 H43 H62A 2.9990 no . 1_565 H43 H62B 3.4330 no . 1_565 H44 C51 3.1455 no . 2_765 H44 H18A 3.0957 no . 2_765 H44 H18B 2.4415 no . 2_765 H44 H42A 3.1708 no . 2_765 H44 H43 3.3126 no . 2_765 H44 H62A 3.2899 no . 2_755 H44 H67B 2.7616 no . 2_755 H44 H68 3.5822 no . 2_755 H45 C28 3.4394 no . . H45 C41 3.1919 no . 1_655 H45 H20A 2.3340 no . 1_655 H45 H20B 3.3235 no . 1_655 H45 H42B 3.0667 no . . H45 H48B 2.7388 no . . H45 H53B 2.6709 no . . H45 H53C 3.4239 no . . H46 C20 3.3749 no . 2_766 H46 C35 3.4533 no . 2_776 H46 C48 3.4369 no . 2_776 H46 C49 3.5989 no . 2_776 H46 H17B 2.6285 no . 2_776 H46 H25B 2.7882 no . 2_776 H46 H36B 2.6019 no . 2_776 H46 H46 3.3501 no . 2_776 H46 H58A 3.4542 no . 2_766 H46 H58B 2.8287 no . 2_766 H46 H58C 3.3214 no . 2_766 H47A H33B 3.0122 no . 1_565 H47A H55B 3.1100 no . 1_565 H47A H57B 2.8100 no . 1_565 H47A H63 3.4210 no . 2_765 H47B C13 3.2618 no . 2_665 H47B C14 3.2919 no . 2_665 H47B H31 2.6280 no . 2_665 H47B H32 2.7051 no . 2_665 H47B H56B 3.4333 no . 2_765 H47B H63 3.2505 no . 2_765 H47C C3 3.3664 no . 2_765 H47C C7 3.1320 no . 2_765 H47C C8 3.2768 no . 2_765 H47C H31 3.2339 no . 2_665 H47C H49A 2.7789 no . 2_765 H47C H55B 3.2458 no . 1_565 H47C H56B 2.6621 no . 2_765 H47C H63 2.5664 no . 2_765 H48A C32 3.3025 no . . H48A C33 3.3438 no . . H48A C39 3.4280 no . 2_666 H48A H16A 3.2111 no . . H48A H28A 2.8922 no . . H48A H28C 3.0095 no . . H48A H29 3.5343 no . 2_666 H48A H30 2.8225 no . 2_666 H48A H40A 3.1976 no . . H48A H40C 2.6410 no . . H48A H48C 3.2819 no . 2_766 H48B C31 3.3370 no . . H48B C34 3.3274 no . . H48B H16A 2.7054 no . . H48B H16B 3.5655 no . . H48B H20A 3.4036 no . 1_655 H48B H20B 3.0670 no . 1_655 H48B H24B 3.1601 no . . H48B H40A 3.5741 no . . H48B H45 2.7388 no . . H48B H48C 3.4365 no . 2_766 H48C C21 3.1747 no . 2_766 H48C H20B 3.3199 no . 1_655 H48C H28C 3.5252 no . 2_766 H48C H30 3.3588 no . 2_666 H48C H48A 3.2819 no . 2_766 H48C H48B 3.4365 no . 2_766 H48C H48C 2.4037 no . 2_766 H49A H47C 2.7789 no . 2_765 H49A H55B 3.1282 no . 2_755 H49B C23 2.8420 no . 2_755 H49B H55A 2.6846 no . 2_755 H49B H55B 2.5274 no . 2_755 H49B H55C 2.8355 no . 2_755 H50A C48 3.5809 no . 2_776 H50A H36A 2.8131 no . 2_776 H50A H36B 3.4812 no . 2_776 H50B C22 3.4313 no . 2_766 H50B H51A 3.5894 no . 2_666 H50B H51B 3.3043 no . 2_666 H50B H61B 3.2465 no . 2_766 H50B H61C 2.7469 no . 2_766 H50C H36A 2.9207 no . 2_776 H50C H59B 3.4662 no . 2_676 H50C H61B 3.3011 no . 2_766 H50C H61C 3.5259 no . 2_766 H50C H62B 3.0292 no . 2_766 H50C H66A 3.2914 no . 2_766 H50C H68 3.4884 no . 2_766 H51A C33 3.5049 no . 2_666 H51A H28A 3.4809 no . 2_666 H51A H28B 2.7042 no . 2_666 H51A H50B 3.5894 no . 2_666 H51A H51A 3.5919 no . 2_666 H51A H61A 3.3492 no . 1_455 H51A H61C 3.2618 no . 1_455 H51B C29 3.5633 no . 2_666 H51B C37 2.9326 no . 2_666 H51B C38 3.3366 no . 2_666 H51B C42 3.0680 no . 2_666 H51B C47 3.5685 no . 2_666 H51B H28B 3.4807 no . 2_666 H51B H39B 3.5706 no . 1_455 H51B H50B 3.3043 no . 2_666 H51B H60 3.1327 no . 2_666 H51B H66A 2.9154 no . 1_455 H51C C4 3.5200 no . 1_455 H51C C22 3.4400 no . 1_455 H51C H39B 2.6977 no . 1_455 H51C H53A 3.3940 no . 1_455 H51C H61A 2.9835 no . 1_455 H51C H61B 3.3331 no . 1_455 H51C H61C 3.4551 no . 1_455 H51C H65 3.3585 no . 1_455 H51C H66A 3.2255 no . 1_455 H52A C17 3.1913 no . . H52A C27 3.5564 no . . H52A H34A 3.4971 no . . H52A H34B 2.6456 no . . H52A H34C 2.9817 no . . H52A H42B 3.1314 no . . H52A H42C 3.1593 no . . H52B H42B 3.3318 no . . H52B H64A 2.7802 no . 2_765 H52C C18 3.3869 no . 2_765 H52C C26 3.4978 no . 2_765 H52C H34B 2.8736 no . . H52C H42B 3.5995 no . . H52C H42C 3.1939 no . . H52C H54A 3.0644 no . 2_765 H52C H54B 3.1400 no . 2_765 H52C H64A 2.5838 no . 2_765 H52C H64C 3.3780 no . 2_765 H53A C44 3.4765 no . 1_655 H53A H20C 3.4540 no . 1_655 H53A H26 2.8886 no . 1_655 H53A H35A 2.8731 no . 1_655 H53A H35B 3.2624 no . 1_655 H53A H51C 3.3940 no . 1_655 H53B C41 3.2692 no . 1_655 H53B H20A 3.0124 no . 1_655 H53B H20B 3.1660 no . 1_655 H53B H20C 3.0789 no . 1_655 H53B H26 3.5347 no . 1_655 H53B H45 2.6709 no . . H53C C14 3.3482 no . 2_765 H53C H26 3.0275 no . 1_655 H53C H32 3.2419 no . 2_765 H53C H35A 2.9227 no . 1_655 H53C H45 3.4239 no . . H54A C27 3.5791 no . 2_765 H54A H34B 3.1380 no . 2_765 H54A H42A 3.4841 no . 2_765 H54A H42C 2.8238 no . 2_765 H54A H52C 3.0644 no . 2_765 H54B H34B 3.3200 no . 2_765 H54B H35A 2.9581 no . 1_655 H54B H35B 3.5721 no . 1_655 H54B H52C 3.1400 no . 2_765 H54C C11 3.3144 no . 2_765 H54C C12 2.7544 no . 2_765 H54C C13 2.7471 no . 2_765 H54C C14 3.2841 no . 2_765 H54C C17 3.2101 no . 2_765 H54C H31 2.9645 no . 2_765 H54C H34B 2.7324 no . 2_765 H54C H35A 2.9407 no . 1_655 H55A C3 3.4349 no . 2_755 H55A C6 3.4990 no . 2_755 H55A C7 3.4556 no . 2_755 H55A H49B 2.6846 no . 2_755 H55A H55C 3.3541 no . 2_755 H55A H63 3.0306 no . 2_755 H55A H67B 2.7740 no . 2_755 H55B C3 3.1008 no . 2_755 H55B C7 3.3062 no . 2_755 H55B C18 3.5637 no . 2_755 H55B H47A 3.1100 no . 1_545 H55B H47C 3.2458 no . 1_545 H55B H49A 3.1282 no . 2_755 H55B H49B 2.5274 no . 2_755 H55B H55C 3.5174 no . 2_755 H55B H63 2.7070 no . 2_755 H55B H64B 2.8264 no . 2_755 H55B H67B 3.5767 no . 2_755 H55C C18 3.5189 no . 2_755 H55C C23 3.2027 no . 2_755 H55C H49B 2.8355 no . 2_755 H55C H55A 3.3541 no . 2_755 H55C H55B 3.5174 no . 2_755 H55C H55C 2.3746 no . 2_755 H55C H64B 2.6014 no . 2_755 H56A C12 3.2605 no . 1_655 H56A C13 3.0870 no . 1_655 H56A C17 3.0106 no . 1_655 H56A H31 2.6497 no . 1_655 H56A H33C 2.9037 no . 1_655 H56A H34A 2.2015 no . 1_655 H56A H34B 3.4183 no . 1_655 H56B C13 3.4855 no . 1_655 H56B C17 3.5171 no . 1_655 H56B C45 3.4435 no . 2_765 H56B H31 2.7037 no . 1_655 H56B H34A 2.8560 no . 1_655 H56B H34B 3.4923 no . 1_655 H56B H35B 3.2094 no . 1_655 H56B H35C 3.3430 no . 2_765 H56B H47B 3.4333 no . 2_765 H56B H47C 2.6621 no . 2_765 H57A C30 3.4118 no . 1_545 H57A C52 3.4209 no . 1_545 H57A H38A 3.1617 no . 1_545 H57A H38B 3.1790 no . 1_545 H57A H43 2.6361 no . 1_545 H57A H64B 3.4965 no . 2_755 H57B C52 3.1328 no . 1_545 H57B C55 3.4419 no . 1_545 H57B H37B 3.3108 no . 1_545 H57B H37C 2.7536 no . 1_545 H57B H38A 2.7837 no . 1_545 H57B H38B 2.6707 no . 1_545 H57B H43 3.3595 no . 1_545 H57B H47A 2.8100 no . 1_545 H57B H64B 3.4858 no . 2_755 H57C C52 3.3967 no . 1_545 H57C C55 3.4792 no . 1_545 H57C H37C 2.6731 no . 1_545 H57C H38A 2.7288 no . 1_545 H57C H38B 3.3781 no . 1_545 H57C H43 3.2666 no . 1_545 H58A C38 3.3794 no . 2_666 H58A C39 3.4811 no . 2_666 H58A H24B 3.5715 no . 2_766 H58A H29 2.7391 no . 2_666 H58A H30 2.9274 no . 2_666 H58A H37C 3.3347 no . 1_545 H58A H46 3.4542 no . 2_766 H58B C35 3.4879 no . 2_766 H58B C49 3.2617 no . 2_766 H58B C50 3.1435 no . 2_766 H58B H17A 2.8396 no . 2_766 H58B H24A 3.4857 no . 2_766 H58B H24B 2.4020 no . 2_766 H58B H30 2.8603 no . 2_666 H58B H36B 3.5727 no . 1_545 H58B H46 2.8287 no . 2_766 H58C H17A 3.4076 no . 2_766 H58C H36B 2.8123 no . 1_545 H58C H38A 3.4443 no . 1_545 H58C H43 3.4247 no . 1_545 H58C H46 3.3214 no . 2_766 H59A H18A 2.8392 no . 1_455 H59A H32 3.4911 no . 2_665 H59B C36 3.5571 no . 2_676 H59B C37 3.2927 no . 2_676 H59B H18A 3.3617 no . 1_455 H59B H25A 3.5329 no . 2_676 H59B H25C 2.8272 no . 2_676 H59B H36A 3.5046 no . 1_455 H59B H50C 3.4662 no . 2_676 H59B H60 3.0055 no . 2_676 H59C C36 3.5211 no . 2_676 H59C H18A 3.2508 no . 1_455 H59C H24A 2.9106 no . 1_455 H59C H25A 3.1194 no . 2_676 H59C H25C 3.1611 no . 2_676 H60 C5 3.4185 no . 2_766 H60 C10 2.9162 no . 2_766 H60 H25A 3.3949 no . 2_676 H60 H37A 2.7980 no . 2_676 H60 H51B 3.1327 no . 2_666 H60 H59B 3.0055 no . 2_676 H60 H66A 2.2770 no . 2_766 H60 H66B 2.8659 no . 2_766 H60 H68 2.9776 no . 2_766 H61A C41 3.1042 no . 1_655 H61A C46 3.5703 no . 1_655 H61A H20A 3.4620 no . 1_655 H61A H20B 2.3925 no . 1_655 H61A H20C 3.0689 no . 1_655 H61A H51A 3.3492 no . 1_655 H61A H51C 2.9835 no . 1_655 H61B H50B 3.2465 no . 2_766 H61B H50C 3.3011 no . 2_766 H61B H51C 3.3331 no . 1_655 H61C C33 3.1825 no . 2_766 H61C C47 3.5500 no . 2_766 H61C H20B 2.7552 no . 1_655 H61C H28A 3.3863 no . 2_766 H61C H28B 2.7548 no . 2_766 H61C H28C 2.9173 no . 2_766 H61C H50B 2.7469 no . 2_766 H61C H50C 3.5259 no . 2_766 H61C H51A 3.2618 no . 1_655 H61C H51C 3.4551 no . 1_655 H62A H43 2.9990 no . 1_545 H62A H44 3.2899 no . 2_755 H62B H43 3.4330 no . 1_545 H62B H50C 3.0292 no . 2_766 H63 C23 3.3078 no . 2_755 H63 C45 3.2328 no . 2_765 H63 H33B 3.5875 no . 2_755 H63 H47A 3.4210 no . 2_765 H63 H47B 3.2505 no . 2_765 H63 H47C 2.5664 no . 2_765 H63 H55A 3.0306 no . 2_755 H63 H55B 2.7070 no . 2_755 H64A C27 3.5640 no . 2_765 H64A C54 3.1169 no . 2_765 H64A H18B 3.4480 no . 2_765 H64A H38B 3.4988 no . 2_765 H64A H42A 2.9261 no . 2_765 H64A H42C 3.5033 no . 2_765 H64A H52B 2.7802 no . 2_765 H64A H52C 2.5838 no . 2_765 H64B C23 3.1441 no . 2_755 H64B H55B 2.8264 no . 2_755 H64B H55C 2.6014 no . 2_755 H64B H57A 3.4965 no . 2_755 H64B H57B 3.4858 no . 2_755 H64C H52C 3.3780 no . 2_765 H65 C17 3.2552 no . 1_655 H65 C32 3.4980 no . 1_655 H65 H34A 2.4139 no . 1_655 H65 H34B 3.3544 no . 1_655 H65 H35B 2.6702 no . 1_655 H65 H40B 2.5593 no . 1_655 H65 H51C 3.3585 no . 1_655 H66A C37 2.9758 no . 2_766 H66A C46 3.5109 no . 1_655 H66A H40B 3.4120 no . 1_655 H66A H50C 3.2914 no . 2_766 H66A H51B 2.9154 no . 1_655 H66A H51C 3.2255 no . 1_655 H66A H60 2.2770 no . 2_766 H66B C24 3.1787 no . 1_655 H66B H33A 2.8253 no . 1_655 H66B H33B 3.1924 no . 1_655 H66B H33C 2.9920 no . 1_655 H66B H34A 3.2092 no . 1_655 H66B H60 2.8659 no . 2_766 H67A C14 3.4855 no . 2_755 H67A H32 3.2331 no . 2_755 H67A H33B 3.5314 no . 1_655 H67B C14 2.9875 no . 2_755 H67B C15 2.8252 no . 2_755 H67B C16 3.5627 no . 2_755 H67B C23 3.5670 no . 2_755 H67B H32 3.0299 no . 2_755 H67B H44 2.7616 no . 2_755 H67B H55A 2.7740 no . 2_755 H67B H55B 3.5767 no . 2_755 H68 H32 3.5183 no . 2_755 H68 H44 3.5822 no . 2_755 H68 H50C 3.4884 no . 2_766 H68 H60 2.9776 no . 2_766 #============================================================================== #============================================================================== # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 1.000 192 42 ' ' 2 0.417 0.542 0.524 7 1 ' ' 3 0.583 0.458 0.476 7 1 ' ' _platon_squeeze_details ; ; #============================================================================== # End of CIF #==============================================================================