#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/06/49/4064963.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4064963 loop_ _publ_author_name 'Fukazawa, Aiko' 'Yamaguchi, Eriko' 'Ito, Emi' 'Yamada, Hiroshi' 'Wang, Jian' 'Irle, Stephan' 'Yamaguchi, Shigehiro' _publ_section_title ; Zwitterionic Ladder Stilbenes with Phosphonium and Borate Bridges: Intramolecular Cascade Cyclization and Structure--Photophysical Properties Relationship ; _journal_issue 14 _journal_name_full Organometallics _journal_page_first 3870 _journal_volume 30 _journal_year 2011 _chemical_formula_moiety 'C44 H40 B P' _chemical_formula_sum 'C44 H40 B P' _chemical_formula_weight 610.54 _chemical_name_common (2-dimesitylborylphenyl)(2'-diphenylphosphanylphenyl)acetylene _chemical_name_systematic ; (2-dimesitylborylphenyl)(2-diphenylphosphanylphenyl)acetylene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 114.0966(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.177(3) _cell_length_b 12.4963(19) _cell_length_c 17.480(3) _cell_measurement_temperature 123(2) _cell_volume 3425.1(10) _computing_cell_refinement 'CrystalClear 1.3.5. (Rigaku Co.)' _computing_data_collection 'CrystalClear 1.3.5. (Rigaku Co.)' _computing_data_reduction 'CrystalClear 1.3.5. (Rigaku Co.)' _computing_molecular_graphics 'CrystalMaker 8.3.6 (CrystalMaker Software Ltd.)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR-97 (Altomare et al., 1997)' _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Saturn70 CCD (4x4 bin mode) with MicroMax-007' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating-anode X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0375 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 22610 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.07 _exptl_absorpt_coefficient_mu 0.111 _exptl_absorpt_correction_T_max 0.9836 _exptl_absorpt_correction_T_min 0.9782 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.184 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1296 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.783 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 421 _refine_ls_number_reflns 6026 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+2.5103P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1177 _refine_ls_wR_factor_ref 0.1207 _reflns_number_gt 5579 _reflns_number_total 6026 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file om200453w_si_002.cif _[local]_cod_data_source_block cmpd1c _[local]_cod_cif_authors_sg_H-M P21/c _cod_database_code 4064963 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_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 C1 C 0.24823(12) 0.13781(16) 0.68719(12) 0.0234(4) Uani 1 1 d . C2 C 0.17700(12) 0.15682(15) 0.63719(12) 0.0215(4) Uani 1 1 d . C3 C 0.09301(11) 0.18328(15) 0.57712(12) 0.0199(4) Uani 1 1 d . C4 C 0.05086(11) 0.27409(15) 0.58911(11) 0.0193(4) Uani 1 1 d . C5 C -0.02980(12) 0.29925(16) 0.52869(12) 0.0231(4) Uani 1 1 d . H5 H -0.0588 0.3606 0.5360 0.028 Uiso 1 1 calc R C6 C -0.06840(12) 0.23577(16) 0.45791(12) 0.0257(4) Uani 1 1 d . H6 H -0.1236 0.2537 0.4173 0.031 Uiso 1 1 calc R C7 C -0.02673(13) 0.14667(16) 0.44642(12) 0.0266(4) Uani 1 1 d . H7 H -0.0534 0.1033 0.3980 0.032 Uiso 1 1 calc R C8 C 0.05385(12) 0.12045(16) 0.50542(12) 0.0242(4) Uani 1 1 d . H8 H 0.0825 0.0595 0.4971 0.029 Uiso 1 1 calc R C9 C 0.33281(12) 0.12702(16) 0.75118(12) 0.0248(4) Uani 1 1 d . C10 C 0.40466(12) 0.11843(15) 0.73132(12) 0.0218(4) Uani 1 1 d . C11 C 0.48507(12) 0.12174(17) 0.79851(12) 0.0264(4) Uani 1 1 d . H11 H 0.5345 0.1184 0.7870 0.032 Uiso 1 1 calc R C12 C 0.49518(13) 0.1296(2) 0.88103(13) 0.0360(5) Uani 1 1 d . H12 H 0.5507 0.1310 0.9250 0.043 Uiso 1 1 calc R C13 C 0.42405(14) 0.1355(2) 0.89907(14) 0.0462(7) Uani 1 1 d . H13 H 0.4305 0.1400 0.9556 0.055 Uiso 1 1 calc R C14 C 0.34386(14) 0.1347(2) 0.83476(14) 0.0405(6) Uani 1 1 d . H14 H 0.2952 0.1396 0.8474 0.049 Uiso 1 1 calc R P1 P 0.10699(3) 0.35394(4) 0.68430(3) 0.01950(13) Uani 1 1 d . B1 B 0.39920(13) 0.10875(17) 0.63936(14) 0.0213(5) Uani 1 1 d . C15 C 0.02373(12) 0.44777(15) 0.68209(11) 0.0204(4) Uani 1 1 d . C16 C -0.02879(12) 0.41559(17) 0.72154(12) 0.0258(4) Uani 1 1 d . H16 H -0.0225 0.3460 0.7452 0.031 Uiso 1 1 calc R C17 C -0.08989(13) 0.48460(18) 0.72632(13) 0.0299(5) Uani 1 1 d . H17 H -0.1260 0.4615 0.7522 0.036 Uiso 1 1 calc R C18 C -0.09864(12) 0.58714(17) 0.69353(12) 0.0283(5) Uani 1 1 d . H18 H -0.1395 0.6349 0.6983 0.034 Uiso 1 1 calc R C19 C -0.04743(12) 0.61934(16) 0.65391(12) 0.0260(4) Uani 1 1 d . H19 H -0.0536 0.6892 0.6307 0.031 Uiso 1 1 calc R C20 C 0.01284(12) 0.55009(16) 0.64798(12) 0.0234(4) Uani 1 1 d . H20 H 0.0473 0.5729 0.6202 0.028 Uiso 1 1 calc R C21 C 0.17311(11) 0.44024(15) 0.64983(12) 0.0198(4) Uani 1 1 d . C22 C 0.16625(12) 0.44408(16) 0.56767(12) 0.0228(4) Uani 1 1 d . H22 H 0.1265 0.3989 0.5265 0.027 Uiso 1 1 calc R C23 C 0.21656(12) 0.51288(16) 0.54512(12) 0.0244(4) Uani 1 1 d . H23 H 0.2115 0.5142 0.4889 0.029 Uiso 1 1 calc R C24 C 0.27422(12) 0.57978(16) 0.60447(12) 0.0243(4) Uani 1 1 d . H24 H 0.3081 0.6278 0.5889 0.029 Uiso 1 1 calc R C25 C 0.28231(12) 0.57641(17) 0.68694(13) 0.0274(4) Uani 1 1 d . H25 H 0.3217 0.6223 0.7278 0.033 Uiso 1 1 calc R C26 C 0.23294(12) 0.50624(16) 0.70925(12) 0.0251(4) Uani 1 1 d . H26 H 0.2399 0.5029 0.7660 0.030 Uiso 1 1 calc R C27 C 0.32621(11) 0.04417(15) 0.56865(11) 0.0195(4) Uani 1 1 d . C28 C 0.27492(12) 0.09180(16) 0.49092(12) 0.0238(4) Uani 1 1 d . C29 C 0.21144(12) 0.03321(16) 0.42913(12) 0.0237(4) Uani 1 1 d . H29 H 0.1776 0.0673 0.3776 0.028 Uiso 1 1 calc R C30 C 0.19575(12) -0.07285(16) 0.44000(12) 0.0229(4) Uani 1 1 d . C31 C 0.24533(12) -0.11996(15) 0.51662(12) 0.0220(4) Uani 1 1 d . H31 H 0.2354 -0.1927 0.5257 0.026 Uiso 1 1 calc R C32 C 0.30922(11) -0.06368(15) 0.58069(11) 0.0203(4) Uani 1 1 d . C33 C 0.47405(12) 0.16557(16) 0.62468(11) 0.0223(4) Uani 1 1 d . C34 C 0.53574(12) 0.10724(16) 0.60774(11) 0.0232(4) Uani 1 1 d . C35 C 0.60297(12) 0.16093(18) 0.59942(12) 0.0272(5) Uani 1 1 d . H35 H 0.6435 0.1210 0.5872 0.033 Uiso 1 1 calc R C36 C 0.61233(12) 0.27085(18) 0.60846(12) 0.0274(5) Uani 1 1 d . C37 C 0.55172(12) 0.32795(17) 0.62516(12) 0.0269(4) Uani 1 1 d . H37 H 0.5568 0.4036 0.6307 0.032 Uiso 1 1 calc R C38 C 0.48373(12) 0.27730(16) 0.63402(12) 0.0246(4) Uani 1 1 d . C39 C 0.28229(16) 0.20870(19) 0.47438(15) 0.0485(7) Uani 1 1 d . H39 H 0.2463 0.2247 0.4156 0.073 Uiso 1 1 calc R H39A H 0.3418 0.2258 0.4862 0.073 Uiso 1 1 calc R H39B H 0.2635 0.2518 0.5106 0.073 Uiso 1 1 calc R C40 C 0.12701(14) -0.13484(18) 0.37136(13) 0.0349(5) Uani 1 1 d . H40 H 0.0709 -0.1072 0.3638 0.052 Uiso 1 1 calc R H40A H 0.1310 -0.2107 0.3868 0.052 Uiso 1 1 calc R H40B H 0.1344 -0.1269 0.3189 0.052 Uiso 1 1 calc R C41 C 0.35930(14) -0.12328(17) 0.66080(13) 0.0323(5) Uani 1 1 d . H41 H 0.3214 -0.1724 0.6730 0.048 Uiso 1 1 calc R H41A H 0.3840 -0.0721 0.7069 0.048 Uiso 1 1 calc R H41B H 0.4051 -0.1641 0.6546 0.048 Uiso 1 1 calc R C42 C 0.53399(13) -0.01354(17) 0.60480(13) 0.0287(5) Uani 1 1 d . H42 H 0.5725 -0.0391 0.5801 0.043 Uiso 1 1 calc R H42A H 0.4759 -0.0380 0.5706 0.043 Uiso 1 1 calc R H42B H 0.5525 -0.0419 0.6618 0.043 Uiso 1 1 calc R C43 C 0.68745(14) 0.3278(2) 0.60301(15) 0.0402(6) Uani 1 1 d . H43 H 0.6735 0.4036 0.5903 0.060 Uiso 1 1 calc R H43A H 0.7005 0.2955 0.5585 0.060 Uiso 1 1 calc R H43B H 0.7371 0.3214 0.6567 0.060 Uiso 1 1 calc R C44 C 0.42127(13) 0.34592(17) 0.65346(15) 0.0346(5) Uani 1 1 d . H44 H 0.4471 0.3675 0.7125 0.052 Uiso 1 1 calc R H44A H 0.3692 0.3048 0.6426 0.052 Uiso 1 1 calc R H44B H 0.4071 0.4098 0.6178 0.052 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0208(10) 0.0251(10) 0.0255(10) -0.0042(8) 0.0108(9) 0.0013(8) C2 0.0198(10) 0.0198(9) 0.0268(10) -0.0020(8) 0.0113(9) 0.0003(7) C3 0.0155(9) 0.0226(9) 0.0218(10) 0.0020(8) 0.0077(8) -0.0022(7) C4 0.0178(9) 0.0211(9) 0.0190(9) 0.0029(8) 0.0075(8) -0.0011(7) C5 0.0193(10) 0.0267(10) 0.0224(10) 0.0036(8) 0.0077(8) 0.0026(8) C6 0.0180(9) 0.0336(11) 0.0206(10) 0.0041(8) 0.0029(8) -0.0016(8) C7 0.0265(11) 0.0314(11) 0.0203(10) -0.0043(8) 0.0080(9) -0.0087(8) C8 0.0235(10) 0.0231(10) 0.0272(10) -0.0024(8) 0.0117(9) -0.0017(8) C9 0.0179(9) 0.0302(11) 0.0237(10) -0.0057(8) 0.0059(8) 0.0029(8) C10 0.0176(9) 0.0234(10) 0.0218(10) -0.0032(8) 0.0055(8) 0.0003(7) C11 0.0168(9) 0.0353(11) 0.0247(11) -0.0050(9) 0.0061(8) 0.0015(8) C12 0.0214(10) 0.0565(15) 0.0223(11) -0.0107(10) 0.0011(9) 0.0029(10) C13 0.0305(12) 0.083(2) 0.0227(11) -0.0153(12) 0.0084(10) 0.0078(12) C14 0.0245(11) 0.0702(17) 0.0278(12) -0.0121(11) 0.0117(10) 0.0085(11) P1 0.0189(3) 0.0210(3) 0.0176(3) 0.00043(19) 0.0064(2) 0.00054(19) B1 0.0177(10) 0.0206(11) 0.0227(11) 0.0020(9) 0.0052(9) 0.0046(8) C15 0.0201(9) 0.0238(10) 0.0148(9) -0.0025(7) 0.0044(8) -0.0005(7) C16 0.0259(10) 0.0290(10) 0.0217(10) 0.0024(8) 0.0089(8) -0.0001(8) C17 0.0221(10) 0.0440(13) 0.0249(11) -0.0006(9) 0.0110(9) -0.0006(9) C18 0.0207(10) 0.0373(12) 0.0228(10) -0.0060(9) 0.0047(8) 0.0067(9) C19 0.0263(10) 0.0245(10) 0.0223(10) -0.0009(8) 0.0048(8) 0.0035(8) C20 0.0233(10) 0.0270(10) 0.0188(10) -0.0002(8) 0.0073(8) 0.0005(8) C21 0.0147(9) 0.0222(9) 0.0211(10) 0.0012(8) 0.0060(8) 0.0028(7) C22 0.0197(9) 0.0264(10) 0.0193(10) -0.0014(8) 0.0048(8) -0.0018(8) C23 0.0232(10) 0.0289(11) 0.0211(10) 0.0036(8) 0.0089(8) 0.0015(8) C24 0.0168(9) 0.0251(10) 0.0298(11) 0.0039(8) 0.0085(8) 0.0007(8) C25 0.0203(10) 0.0312(11) 0.0267(11) -0.0051(9) 0.0054(9) -0.0056(8) C26 0.0222(10) 0.0321(11) 0.0194(10) -0.0028(8) 0.0070(8) -0.0014(8) C27 0.0161(9) 0.0247(10) 0.0179(9) -0.0009(8) 0.0073(8) -0.0009(7) C28 0.0213(10) 0.0294(11) 0.0190(10) 0.0028(8) 0.0063(8) -0.0039(8) C29 0.0188(9) 0.0339(11) 0.0154(9) 0.0038(8) 0.0039(8) -0.0019(8) C30 0.0184(9) 0.0298(11) 0.0192(10) -0.0027(8) 0.0064(8) -0.0041(8) C31 0.0213(9) 0.0209(9) 0.0228(10) -0.0004(8) 0.0082(8) -0.0013(8) C32 0.0169(9) 0.0249(10) 0.0187(9) 0.0003(8) 0.0067(8) 0.0016(7) C33 0.0180(9) 0.0288(10) 0.0160(9) -0.0032(8) 0.0028(8) -0.0030(8) C34 0.0210(10) 0.0327(11) 0.0127(9) -0.0028(8) 0.0037(8) -0.0015(8) C35 0.0211(10) 0.0429(13) 0.0170(10) -0.0044(9) 0.0069(8) -0.0018(9) C36 0.0212(10) 0.0432(12) 0.0156(10) -0.0033(9) 0.0053(8) -0.0090(9) C37 0.0256(10) 0.0308(11) 0.0193(10) -0.0040(8) 0.0039(8) -0.0089(9) C38 0.0190(9) 0.0311(11) 0.0195(10) -0.0034(8) 0.0035(8) -0.0038(8) C39 0.0460(15) 0.0387(14) 0.0347(13) 0.0183(11) -0.0102(11) -0.0167(11) C40 0.0316(12) 0.0394(13) 0.0240(11) -0.0017(9) 0.0013(9) -0.0122(10) C41 0.0317(11) 0.0253(11) 0.0272(11) 0.0039(9) -0.0009(9) -0.0014(9) C42 0.0273(11) 0.0341(12) 0.0266(11) -0.0028(9) 0.0129(9) 0.0014(9) C43 0.0322(12) 0.0538(15) 0.0377(13) -0.0073(11) 0.0175(11) -0.0155(11) C44 0.0249(11) 0.0305(12) 0.0457(13) -0.0079(10) 0.0117(10) -0.0040(9) 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C9 173.3(2) C1 C2 C3 177.9(2) C8 C3 C4 119.89(17) C8 C3 C2 119.96(17) C4 C3 C2 120.13(17) C5 C4 C3 118.83(17) C5 C4 P1 123.73(14) C3 C4 P1 117.43(13) C6 C5 C4 120.78(18) C6 C5 H5 119.6 C4 C5 H5 119.6 C7 C6 C5 120.16(18) C7 C6 H6 119.9 C5 C6 H6 119.9 C6 C7 C8 120.10(18) C6 C7 H7 120.0 C8 C7 H7 120.0 C7 C8 C3 120.23(18) C7 C8 H8 119.9 C3 C8 H8 119.9 C14 C9 C10 120.11(18) C14 C9 C1 118.10(18) C10 C9 C1 121.55(17) C11 C10 C9 116.85(17) C11 C10 B1 119.01(17) C9 C10 B1 124.12(17) C12 C11 C10 122.48(18) C12 C11 H11 118.8 C10 C11 H11 118.8 C13 C12 C11 119.65(19) C13 C12 H12 120.2 C11 C12 H12 120.2 C14 C13 C12 119.7(2) C14 C13 H13 120.1 C12 C13 H13 120.1 C13 C14 C9 121.2(2) C13 C14 H14 119.4 C9 C14 H14 119.4 C21 P1 C15 101.46(9) C21 P1 C4 100.82(8) C15 P1 C4 102.19(8) C10 B1 C27 122.41(17) C10 B1 C33 114.70(16) C27 B1 C33 122.86(17) C20 C15 C16 118.32(18) C20 C15 P1 124.26(14) C16 C15 P1 117.32(15) C17 C16 C15 120.45(19) C17 C16 H16 119.8 C15 C16 H16 119.8 C18 C17 C16 120.44(19) C18 C17 H17 119.8 C16 C17 H17 119.8 C19 C18 C17 119.48(18) C19 C18 H18 120.3 C17 C18 H18 120.3 C18 C19 C20 120.22(19) C18 C19 H19 119.9 C20 C19 H19 119.9 C19 C20 C15 121.06(18) C19 C20 H20 119.5 C15 C20 H20 119.5 C22 C21 C26 118.30(17) C22 C21 P1 123.71(14) C26 C21 P1 117.99(14) C23 C22 C21 120.97(18) C23 C22 H22 119.5 C21 C22 H22 119.5 C24 C23 C22 120.01(18) C24 C23 H23 120.0 C22 C23 H23 120.0 C23 C24 C25 119.75(18) C23 C24 H24 120.1 C25 C24 H24 120.1 C26 C25 C24 119.89(18) C26 C25 H25 120.1 C24 C25 H25 120.1 C25 C26 C21 121.05(18) C25 C26 H26 119.5 C21 C26 H26 119.5 C32 C27 C28 117.33(17) C32 C27 B1 121.20(16) C28 C27 B1 121.47(17) C29 C28 C27 120.57(18) C29 C28 C39 117.60(17) C27 C28 C39 121.68(18) C30 C29 C28 122.29(18) C30 C29 H29 118.9 C28 C29 H29 118.9 C29 C30 C31 117.49(17) C29 C30 C40 121.11(18) C31 C30 C40 121.40(18) C30 C31 C32 122.06(18) C30 C31 H31 119.0 C32 C31 H31 119.0 C31 C32 C27 120.23(17) C31 C32 C41 117.37(17) C27 C32 C41 122.38(17) C38 C33 C34 118.21(18) C38 C33 B1 119.52(17) C34 C33 B1 122.14(17) C35 C34 C33 119.84(19) C35 C34 C42 118.91(18) C33 C34 C42 121.09(17) C36 C35 C34 121.89(19) C36 C35 H35 119.1 C34 C35 H35 119.1 C35 C36 C37 118.16(18) C35 C36 C43 121.5(2) C37 C36 C43 120.3(2) C36 C37 C38 121.7(2) C36 C37 H37 119.2 C38 C37 H37 119.2 C37 C38 C33 120.20(18) C37 C38 C44 118.06(18) C33 C38 C44 121.74(18) C28 C39 H39 109.5 C28 C39 H39A 109.5 H39 C39 H39A 109.5 C28 C39 H39B 109.5 H39 C39 H39B 109.5 H39A C39 H39B 109.5 C30 C40 H40 109.5 C30 C40 H40A 109.5 H40 C40 H40A 109.5 C30 C40 H40B 109.5 H40 C40 H40B 109.5 H40A C40 H40B 109.5 C32 C41 H41 109.5 C32 C41 H41A 109.5 H41 C41 H41A 109.5 C32 C41 H41B 109.5 H41 C41 H41B 109.5 H41A C41 H41B 109.5 C34 C42 H42 109.5 C34 C42 H42A 109.5 H42 C42 H42A 109.5 C34 C42 H42B 109.5 H42 C42 H42B 109.5 H42A C42 H42B 109.5 C36 C43 H43 109.5 C36 C43 H43A 109.5 H43 C43 H43A 109.5 C36 C43 H43B 109.5 H43 C43 H43B 109.5 H43A C43 H43B 109.5 C38 C44 H44 109.5 C38 C44 H44A 109.5 H44 C44 H44A 109.5 C38 C44 H44B 109.5 H44 C44 H44B 109.5 H44A C44 H44B 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.202(3) C1 C9 1.433(3) C2 C3 1.434(3) C3 C8 1.397(3) C3 C4 1.407(3) C4 C5 1.393(3) C4 P1 1.8395(19) C5 C6 1.389(3) C5 H5 0.9500 C6 C7 1.382(3) C6 H6 0.9500 C7 C8 1.386(3) C7 H7 0.9500 C8 H8 0.9500 C9 C14 1.398(3) C9 C10 1.416(3) C10 C11 1.402(3) C10 B1 1.576(3) C11 C12 1.384(3) C11 H11 0.9500 C12 C13 1.383(3) C12 H12 0.9500 C13 C14 1.377(3) C13 H13 0.9500 C14 H14 0.9500 P1 C21 1.8371(19) P1 C15 1.8376(19) B1 C27 1.577(3) B1 C33 1.579(3) C15 C20 1.391(3) C15 C16 1.400(3) C16 C17 1.387(3) C16 H16 0.9500 C17 C18 1.387(3) C17 H17 0.9500 C18 C19 1.383(3) C18 H18 0.9500 C19 C20 1.385(3) C19 H19 0.9500 C20 H20 0.9500 C21 C22 1.393(3) C21 C26 1.394(3) C22 C23 1.385(3) C22 H22 0.9500 C23 C24 1.385(3) C23 H23 0.9500 C24 C25 1.391(3) C24 H24 0.9500 C25 C26 1.382(3) C25 H25 0.9500 C26 H26 0.9500 C27 C32 1.413(3) C27 C28 1.414(3) C28 C29 1.389(3) C28 C39 1.504(3) C29 C30 1.381(3) C29 H29 0.9500 C30 C31 1.391(3) C30 C40 1.509(3) C31 C32 1.396(3) C31 H31 0.9500 C32 C41 1.507(3) C33 C38 1.408(3) C33 C34 1.414(3) C34 C35 1.394(3) C34 C42 1.510(3) C35 C36 1.384(3) C35 H35 0.9500 C36 C37 1.388(3) C36 C43 1.511(3) C37 C38 1.392(3) C37 H37 0.9500 C38 C44 1.516(3) C39 H39 0.9800 C39 H39A 0.9800 C39 H39B 0.9800 C40 H40 0.9800 C40 H40A 0.9800 C40 H40B 0.9800 C41 H41 0.9800 C41 H41A 0.9800 C41 H41B 0.9800 C42 H42 0.9800 C42 H42A 0.9800 C42 H42B 0.9800 C43 H43 0.9800 C43 H43A 0.9800 C43 H43B 0.9800 C44 H44 0.9800 C44 H44A 0.9800 C44 H44B 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C9 C1 C2 C3 48(7) C1 C2 C3 C8 122(6) C1 C2 C3 C4 -56(6) C8 C3 C4 C5 0.2(3) C2 C3 C4 C5 178.44(17) C8 C3 C4 P1 -179.20(14) C2 C3 C4 P1 -0.9(2) C3 C4 C5 C6 0.3(3) P1 C4 C5 C6 179.61(14) C4 C5 C6 C7 -0.3(3) C5 C6 C7 C8 -0.2(3) C6 C7 C8 C3 0.6(3) C4 C3 C8 C7 -0.6(3) C2 C3 C8 C7 -178.90(18) C2 C1 C9 C14 55.9(19) C2 C1 C9 C10 -118.4(18) C14 C9 C10 C11 -2.0(3) C1 C9 C10 C11 172.21(19) C14 C9 C10 B1 179.7(2) C1 C9 C10 B1 -6.1(3) C9 C10 C11 C12 2.0(3) B1 C10 C11 C12 -179.7(2) C10 C11 C12 C13 -0.6(4) C11 C12 C13 C14 -0.8(4) C12 C13 C14 C9 0.7(4) C10 C9 C14 C13 0.8(4) C1 C9 C14 C13 -173.7(2) C5 C4 P1 C21 -95.02(16) C3 C4 P1 C21 84.31(15) C5 C4 P1 C15 9.35(18) C3 C4 P1 C15 -171.32(14) C11 C10 B1 C27 145.49(19) C9 C10 B1 C27 -36.3(3) C11 C10 B1 C33 -32.6(3) C9 C10 B1 C33 145.59(19) C21 P1 C15 C20 9.40(18) C4 P1 C15 C20 -94.47(17) C21 P1 C15 C16 -166.95(15) C4 P1 C15 C16 89.18(16) C20 C15 C16 C17 -0.1(3) P1 C15 C16 C17 176.47(15) C15 C16 C17 C18 -1.3(3) C16 C17 C18 C19 1.7(3) C17 C18 C19 C20 -0.8(3) C18 C19 C20 C15 -0.6(3) C16 C15 C20 C19 1.0(3) P1 C15 C20 C19 -175.28(15) C15 P1 C21 C22 -97.66(17) C4 P1 C21 C22 7.30(18) C15 P1 C21 C26 81.73(16) C4 P1 C21 C26 -173.31(15) C26 C21 C22 C23 -1.0(3) P1 C21 C22 C23 178.37(15) C21 C22 C23 C24 -0.5(3) C22 C23 C24 C25 1.0(3) C23 C24 C25 C26 0.1(3) C24 C25 C26 C21 -1.7(3) C22 C21 C26 C25 2.1(3) P1 C21 C26 C25 -177.28(15) C10 B1 C27 C32 -53.8(3) C33 B1 C27 C32 124.2(2) C10 B1 C27 C28 125.9(2) C33 B1 C27 C28 -56.1(3) C32 C27 C28 C29 -0.9(3) B1 C27 C28 C29 179.40(17) C32 C27 C28 C39 174.5(2) B1 C27 C28 C39 -5.3(3) C27 C28 C29 C30 -0.4(3) C39 C28 C29 C30 -175.9(2) C28 C29 C30 C31 1.1(3) C28 C29 C30 C40 -179.29(19) C29 C30 C31 C32 -0.4(3) C40 C30 C31 C32 179.92(18) C30 C31 C32 C27 -0.9(3) C30 C31 C32 C41 -179.56(18) C28 C27 C32 C31 1.5(3) B1 C27 C32 C31 -178.79(17) C28 C27 C32 C41 -179.88(18) B1 C27 C32 C41 -0.2(3) C10 B1 C33 C38 -63.3(2) C27 B1 C33 C38 118.6(2) C10 B1 C33 C34 112.4(2) C27 B1 C33 C34 -65.7(3) C38 C33 C34 C35 -1.0(3) B1 C33 C34 C35 -176.79(17) C38 C33 C34 C42 174.36(18) B1 C33 C34 C42 -1.4(3) C33 C34 C35 C36 0.9(3) C42 C34 C35 C36 -174.54(18) C34 C35 C36 C37 -0.9(3) C34 C35 C36 C43 177.34(19) C35 C36 C37 C38 1.0(3) C43 C36 C37 C38 -177.30(19) C36 C37 C38 C33 -1.1(3) C36 C37 C38 C44 179.14(18) C34 C33 C38 C37 1.1(3) B1 C33 C38 C37 176.98(17) C34 C33 C38 C44 -179.14(18) B1 C33 C38 C44 -3.3(3)