# CIF produced by WinGX routine CIF_UPDATE # Created on 2002-04-24 at 17:30:00 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : C:\Rayos-X\wingx\files\archive.dat # CIF files read : nfhb71 dreduc import struct data_nfhb71 _audit_creation_date 2002-04-24T17:30:00-00:00 _publ_suggested_journal 'Inorganic Chemistry' _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM _publ_contact_author_name 'Hiram Isaac Beltrán Conde' _publ_contact_author_address ; Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col. San Bartolo Atepehuacan, C. P. 07730, México, D. F. ; _publ_contact_author_phone '(52)91757399' _publ_contact_author_fax '(52)91756239' _publ_requested_journal 'Inorganic Chemistry' _publ_section_title ; Microwave Assisted Stereoselective Synthesis of Open-Sandwich TinIV Phthalocyanines. Application as Corrosion Inhibitor Nano-Caps. ; _publ_author_name ; Hiram I. Beltrán,(1) Raquel Esquivel,(1) Arturo Sosa-Sánchez,(2) Jose L. Sosa-Sánchez,(2) Herbert Höpfl,(3) Victor Barba,(3) Norberto Farfán(4) and Luis S. Zamudio-Rivera(1) ; _publ_author_address ; 1) Programa de Ingeniería Molecular,Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col. San Bartolo Atepehuacan, C. P. 07730, México, D.F. 2) Centro de Investigación en Dispositivos Semiconductores, Instituto de Ciencias de la Benemérita Universidad Autónoma de Puebla, Blvd. 14 Sur y Ave. San Claudio, Ciudad Universitaria Puebla, Puebla, México. 3) Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, AV. Universidad 1001, C. P. 62210 Cuernavaca, México. 4) Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, Apdo. Postal 14-740, 07000 México, D.F. México. ; _publ_section_abstract ; Two new PcSnIVdicarboxylates were prepared in good yields trough microwave procedure; NMR, IR and X-ray analyses indicate octacoordination of tin atom with O4N4 cores and Pc2- shuttle-cock shape. The designed molecules inhibit the corrosion of SAE-1010 steel in hydrogen sulfide environment. ; #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Phthalocyaninato tinIV bis(tetradecanoate)2 ; _chemical_name_common 'Compound 3b' _chemical_formula_moiety 'C60 H70 N8 O4 Sn1' _chemical_formula_structural 'C60 H70 N8 O4 SN1' _chemical_formula_sum 'C60 H70 N8 O4 Sn1' _chemical_formula_weight 1085.93 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.559(5) _cell_length_b 11.670(5) _cell_length_c 25.913(5) _cell_angle_alpha 81.983(5) _cell_angle_beta 89.708(5) _cell_angle_gamma 73.359(5) _cell_volume 2740.7(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6622 _cell_measurement_theta_min 3.183 _cell_measurement_theta_max 25.682 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour blue _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.52 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.104117 _diffrn_orient_matrix_ub_12 0.237434E-1 _diffrn_orient_matrix_ub_13 0.103985E-1 _diffrn_orient_matrix_ub_21 -0.186868E-1 _diffrn_orient_matrix_ub_22 0.77812E-1 _diffrn_orient_matrix_ub_23 -0.242322E-1 _diffrn_orient_matrix_ub_31 -0.27369E-1 _diffrn_orient_matrix_ub_32 -0.393634E-1 _diffrn_orient_matrix_ub_33 -0.287316E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_unetI/netI 0.072 _diffrn_reflns_number 13839 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.2 _diffrn_reflns_theta_max 25.39 _diffrn_reflns_theta_full 25.39 _diffrn_measured_fraction_theta_full 0.894 _diffrn_measured_fraction_theta_max 0.894 _reflns_number_total 9026 _reflns_number_gt 6663 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+7.0956P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 9026 _refine_ls_number_parameters 658 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1042 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1582 _refine_ls_wR_factor_gt 0.1428 _refine_ls_goodness_of_fit_ref 1.163 _refine_ls_restrained_S_all 1.163 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.676 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.072 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Sn1 Sn 0.37319(5) 0.06737(4) 0.850263(19) 0.05354(16) Uani 1 1 d . . . N5 N 0.2139(5) -0.0201(4) 0.8869(2) 0.0525(13) Uani 1 1 d . . . N4 N 0.3759(5) -0.1961(4) 0.9384(2) 0.0559(13) Uani 1 1 d . . . N8 N 0.2693(5) 0.3890(4) 0.8365(2) 0.0590(14) Uani 1 1 d . . . N6 N -0.0055(5) 0.1057(5) 0.8372(2) 0.0592(14) Uani 1 1 d . . . N2 N 0.6552(5) 0.0846(4) 0.9349(2) 0.0554(13) Uani 1 1 d . . . C2 C 0.4969(7) 0.3882(6) 0.8792(3) 0.0588(17) Uani 1 1 d . . . C24 C 0.0734(6) 0.0052(6) 0.8638(3) 0.0528(15) Uani 1 1 d . . . N3 N 0.4891(5) -0.0332(4) 0.9210(2) 0.0549(13) Uani 1 1 d . . . O3 O 0.5760(4) 0.0353(4) 0.8147(2) 0.0658(12) Uani 1 1 d . . . O4 O 0.4401(6) 0.2017(5) 0.7694(2) 0.0867(16) Uani 1 1 d . . . C15 C 0.6119(6) -0.2054(5) 0.9768(3) 0.0527(15) Uani 1 1 d . . . C10 C 0.6918(6) -0.1227(5) 0.9762(3) 0.0528(15) Uani 1 1 d . . . C14 C 0.6595(7) -0.3182(6) 1.0058(3) 0.0618(17) Uani 1 1 d . . . H14 H 0.6059 -0.3733 1.0059 0.074 Uiso 1 1 calc R . . C7 C 0.6078(7) 0.3005(6) 0.9074(3) 0.0609(18) Uani 1 1 d . . . C1 C 0.3935(7) 0.3299(6) 0.8625(3) 0.0591(17) Uani 1 1 d . . . N7 N 0.1763(5) 0.2145(4) 0.8386(2) 0.0562(13) Uani 1 1 d . . . C18 C 0.1354(6) -0.1911(6) 0.9054(3) 0.0574(16) Uani 1 1 d . . . C8 C 0.5745(6) 0.1866(6) 0.9086(3) 0.0564(16) Uani 1 1 d . . . C3 C 0.4924(7) 0.5110(6) 0.8737(3) 0.071(2) Uani 1 1 d . . . H3 H 0.4161 0.5712 0.8555 0.086 Uiso 1 1 calc R . . C23 C 0.0250(6) -0.1034(6) 0.8762(3) 0.0578(17) Uani 1 1 d . . . N1 N 0.4428(5) 0.2078(5) 0.8811(2) 0.0557(13) Uani 1 1 d . . . C16 C 0.4833(6) -0.1463(6) 0.9428(3) 0.0543(16) Uani 1 1 d . . . C31 C 0.0240(7) 0.4026(6) 0.8060(3) 0.0609(17) Uani 1 1 d . . . C17 C 0.2531(6) -0.1365(5) 0.9120(3) 0.0534(15) Uani 1 1 d . . . C11 C 0.8222(7) -0.1501(6) 1.0062(3) 0.0637(18) Uani 1 1 d . . . H11 H 0.8749 -0.0944 1.0066 0.076 Uiso 1 1 calc R . . C9 C 0.6136(6) -0.0151(6) 0.9423(3) 0.0540(16) Uani 1 1 d . . . C27 C -0.2045(7) 0.3600(7) 0.7902(3) 0.072(2) Uani 1 1 d . . . H27 H -0.2597 0.3061 0.7903 0.086 Uiso 1 1 calc R . . C19 C 0.1221(7) -0.3058(6) 0.9219(3) 0.0639(18) Uani 1 1 d . . . H19 H 0.1948 -0.3649 0.9423 0.077 Uiso 1 1 calc R . . C30 C -0.0383(8) 0.5260(7) 0.7901(3) 0.080(2) Uani 1 1 d . . . H30 H 0.0155 0.5808 0.7907 0.096 Uiso 1 1 calc R . . C25 C 0.0384(6) 0.2046(6) 0.8274(3) 0.0568(16) Uani 1 1 d . . . O2 O 0.4529(6) -0.1602(5) 0.8278(3) 0.0905(16) Uani 1 1 d . . . O1 O 0.3076(5) 0.0048(5) 0.78489(19) 0.0697(13) Uani 1 1 d . . . C32 C 0.1693(7) 0.3359(6) 0.8272(3) 0.0571(16) Uani 1 1 d . . . C26 C -0.0571(7) 0.3204(6) 0.8068(3) 0.0600(17) Uani 1 1 d . . . C12 C 0.8679(7) -0.2628(7) 1.0349(3) 0.0695(19) Uani 1 1 d . . . H12 H 0.9538 -0.2839 1.0553 0.083 Uiso 1 1 calc R . . C33 C 0.5557(8) 0.1206(8) 0.7752(3) 0.071(2) Uani 1 1 d . . . C22 C -0.1050(7) -0.1248(6) 0.8607(3) 0.0638(18) Uani 1 1 d . . . H22 H -0.1786 -0.0656 0.8408 0.077 Uiso 1 1 calc R . . C13 C 0.7892(7) -0.3473(6) 1.0346(3) 0.0674(18) Uani 1 1 d . . . H13 H 0.8246 -0.4237 1.054 0.081 Uiso 1 1 calc R . . C20 C -0.0060(7) -0.3273(7) 0.9063(3) 0.078(2) Uani 1 1 d . . . H20 H -0.018 -0.4036 0.916 0.094 Uiso 1 1 calc R . . C21 C -0.1159(7) -0.2398(7) 0.8771(3) 0.072(2) Uani 1 1 d . . . H21 H -0.1998 -0.2587 0.868 0.086 Uiso 1 1 calc R . . C6 C 0.7229(7) 0.3280(6) 0.9318(3) 0.071(2) Uani 1 1 d . . . H6 H 0.7974 0.2687 0.9512 0.085 Uiso 1 1 calc R . . C4 C 0.6074(8) 0.5373(7) 0.8966(3) 0.080(2) Uani 1 1 d . . . H4 H 0.6102 0.617 0.8929 0.096 Uiso 1 1 calc R . . C28 C -0.2643(8) 0.4810(7) 0.7739(4) 0.084(2) Uani 1 1 d . . . H28 H -0.3621 0.5091 0.7628 0.101 Uiso 1 1 calc R . . C29 C -0.1842(8) 0.5634(7) 0.7734(4) 0.089(3) Uani 1 1 d . . . H29 H -0.2289 0.6447 0.7616 0.106 Uiso 1 1 calc R . . C5 C 0.7186(8) 0.4482(6) 0.9251(3) 0.076(2) Uani 1 1 d . . . H5 H 0.7932 0.4703 0.9402 0.091 Uiso 1 1 calc R . . C47 C 0.3716(9) -0.1094(9) 0.7901(4) 0.079(2) Uani 1 1 d . . . C41 C 0.2700(15) -0.1509(14) 0.4876(6) 0.165(6) Uani 1 1 d . . . H41A H 0.3044 -0.2352 0.5029 0.198 Uiso 1 1 calc R . . H41B H 0.3422 -0.1382 0.4627 0.198 Uiso 1 1 calc R . . C36 C 0.5488(10) 0.0419(10) 0.6683(4) 0.109(3) Uani 1 1 d . . . H36A H 0.468 0.0397 0.6908 0.131 Uiso 1 1 calc R . . H36B H 0.527 0.1236 0.6499 0.131 Uiso 1 1 calc R . . C34 C 0.6770(9) 0.1114(9) 0.7379(3) 0.093(3) Uani 1 1 d . . . H34A H 0.6649 0.1898 0.7172 0.111 Uiso 1 1 calc R . . H34B H 0.7695 0.0892 0.7574 0.111 Uiso 1 1 calc R . . C51 C 0.0500(19) -0.2284(16) 0.6691(7) 0.200(7) Uani 1 1 d . . . H51A H 0.0255 -0.1459 0.6514 0.24 Uiso 1 1 calc R . . H51B H -0.0246 -0.2288 0.6946 0.24 Uiso 1 1 calc R . . C48 C 0.3431(13) -0.1795(11) 0.7487(5) 0.133(4) Uani 1 1 d . . . H48A H 0.3803 -0.1497 0.7163 0.159 Uiso 1 1 calc R . . H48B H 0.3995 -0.2633 0.7583 0.159 Uiso 1 1 calc R . . C37 C 0.5473(13) -0.0368(13) 0.6296(5) 0.152(5) Uani 1 1 d . . . H37A H 0.5763 -0.119 0.6477 0.182 Uiso 1 1 calc R . . H37B H 0.624 -0.0301 0.6057 0.182 Uiso 1 1 calc R . . C38 C 0.4161(12) -0.0235(11) 0.5976(4) 0.126(4) Uani 1 1 d . . . H38A H 0.3398 -0.0305 0.6216 0.152 Uiso 1 1 calc R . . H38B H 0.387 0.0589 0.5798 0.152 Uiso 1 1 calc R . . C54 C -0.121(2) -0.3426(15) 0.5595(9) 0.214(8) Uani 1 1 d . . . H54A H -0.0382 -0.3447 0.5376 0.256 Uiso 1 1 calc R . . H54B H -0.1002 -0.4247 0.5775 0.256 Uiso 1 1 calc R . . C40 C 0.2837(12) -0.0857(12) 0.5278(5) 0.136(4) Uani 1 1 d . . . H40A H 0.2096 -0.096 0.5522 0.163 Uiso 1 1 calc R . . H40B H 0.2529 -0.0014 0.5122 0.163 Uiso 1 1 calc R . . C39 C 0.4118(14) -0.0997(13) 0.5589(5) 0.155(5) Uani 1 1 d . . . H39A H 0.4883 -0.0932 0.535 0.186 Uiso 1 1 calc R . . H39B H 0.4401 -0.1822 0.5767 0.186 Uiso 1 1 calc R . . C49 C 0.1964(17) -0.1763(17) 0.7391(6) 0.215(8) Uani 1 1 d . . . H49A H 0.1393 -0.0921 0.7317 0.258 Uiso 1 1 calc R . . H49B H 0.1614 -0.2103 0.7711 0.258 Uiso 1 1 calc R . . C43 C 0.1312(14) -0.2094(13) 0.4157(5) 0.154(5) Uani 1 1 d . . . H43A H 0.2048 -0.1973 0.3913 0.185 Uiso 1 1 calc R . . H43B H 0.1649 -0.2934 0.4314 0.185 Uiso 1 1 calc R . . C35 C 0.6808(12) 0.0220(12) 0.7030(5) 0.138(4) Uani 1 1 d . . . H35A H 0.6981 -0.0564 0.7242 0.166 Uiso 1 1 calc R . . H35B H 0.7641 0.0179 0.681 0.166 Uiso 1 1 calc R . . C50 C 0.164(2) -0.2381(19) 0.6971(9) 0.294(14) Uani 1 1 d . . . H50A H 0.2364 -0.2294 0.6715 0.352 Uiso 1 1 calc R . . H50B H 0.1946 -0.3226 0.7122 0.352 Uiso 1 1 calc R . . C52 C 0.015(2) -0.2920(18) 0.6314(9) 0.240(10) Uani 1 1 d . . . H52A H 0.0999 -0.3021 0.6102 0.288 Uiso 1 1 calc R . . H52B H 0.0278 -0.3709 0.6518 0.288 Uiso 1 1 calc R . . C53 C -0.080(2) -0.2913(18) 0.5985(8) 0.233(9) Uani 1 1 d . . . H53A H -0.1001 -0.2088 0.5811 0.279 Uiso 1 1 calc R . . H53B H -0.1623 -0.2889 0.621 0.279 Uiso 1 1 calc R . . C45 C 0.0016(16) -0.2694(17) 0.3451(7) 0.201(8) Uani 1 1 d . . . H45A H 0.0713 -0.2539 0.3197 0.242 Uiso 1 1 calc R . . H45B H 0.0402 -0.3533 0.3605 0.242 Uiso 1 1 calc R . . C44 C 0.0103(13) -0.2007(12) 0.3852(5) 0.141(4) Uani 1 1 d . . . H44A H -0.0232 -0.117 0.3691 0.17 Uiso 1 1 calc R . . H44B H -0.0637 -0.2124 0.4094 0.17 Uiso 1 1 calc R . . C55 C -0.212(2) -0.349(2) 0.5247(8) 0.253(11) Uani 1 1 d . . . H55A H -0.2286 -0.2676 0.506 0.304 Uiso 1 1 calc R . . H55B H -0.2962 -0.3416 0.5466 0.304 Uiso 1 1 calc R . . C42 C 0.1430(13) -0.1412(13) 0.4570(5) 0.154(5) Uani 1 1 d . . . H42A H 0.1084 -0.057 0.4415 0.185 Uiso 1 1 calc R . . H42B H 0.0707 -0.1541 0.4817 0.185 Uiso 1 1 calc R . . C46 C -0.1230(14) -0.2632(14) 0.3164(5) 0.171(6) Uani 1 1 d . . . H46A H -0.0992 -0.3209 0.2924 0.257 Uiso 1 1 calc R . . H46B H -0.1612 -0.1834 0.2975 0.257 Uiso 1 1 calc R . . H46C H -0.1951 -0.281 0.3396 0.257 Uiso 1 1 calc R . . C57 C -0.342(2) -0.406(2) 0.4505(9) 0.271(13) Uani 1 1 d . . . H57A H -0.4325 -0.3872 0.469 0.325 Uiso 1 1 calc R . . H57B H -0.3454 -0.3303 0.4291 0.325 Uiso 1 1 calc R . . C56 C -0.259(2) -0.3948(15) 0.4880(8) 0.201(8) Uani 1 1 d . . . H56A H -0.2523 -0.4724 0.5086 0.242 Uiso 1 1 calc R . . H56B H -0.1696 -0.4104 0.4689 0.242 Uiso 1 1 calc R . . C58 C -0.389(2) -0.4524(19) 0.4150(9) 0.240(10) Uani 1 1 d . . . H58A H -0.2987 -0.4742 0.3965 0.288 Uiso 1 1 calc R . . H58B H -0.39 -0.5276 0.436 0.288 Uiso 1 1 calc R . . C60 C -0.515(3) -0.502(2) 0.3482(11) 0.340(18) Uani 1 1 d . . . H60A H -0.6048 -0.4486 0.3322 0.51 Uiso 1 1 calc R . . H60B H -0.5314 -0.5754 0.3648 0.51 Uiso 1 1 calc R . . H60C H -0.4434 -0.5195 0.3221 0.51 Uiso 1 1 calc R . . C59 C -0.473(4) -0.455(3) 0.3795(14) 0.45(3) Uani 1 1 d . . . H59A H -0.5638 -0.4262 0.3967 0.535 Uiso 1 1 calc R . . H59B H -0.4648 -0.3837 0.3567 0.535 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 Sn1 0.0443(2) 0.0488(3) 0.0693(3) -0.0083(2) -0.00679(18) -0.01616(18) N5 0.042(3) 0.048(3) 0.066(4) -0.005(3) -0.011(2) -0.012(2) N4 0.053(3) 0.044(3) 0.074(4) -0.004(3) -0.012(3) -0.021(2) N8 0.056(3) 0.045(3) 0.075(4) -0.003(3) -0.009(3) -0.017(3) N6 0.044(3) 0.050(3) 0.082(4) -0.007(3) -0.010(3) -0.013(3) N2 0.043(3) 0.044(3) 0.081(4) -0.010(3) -0.007(2) -0.014(2) C2 0.051(4) 0.048(4) 0.081(5) -0.009(3) -0.001(3) -0.020(3) C24 0.042(3) 0.047(4) 0.072(5) -0.013(3) -0.004(3) -0.015(3) N3 0.054(3) 0.050(3) 0.065(4) -0.005(3) -0.010(2) -0.023(2) O3 0.050(3) 0.073(3) 0.076(4) -0.012(3) 0.000(2) -0.020(2) O4 0.067(3) 0.091(4) 0.095(4) -0.016(3) -0.010(3) -0.009(3) C15 0.041(3) 0.045(4) 0.069(4) -0.009(3) -0.007(3) -0.008(3) C10 0.043(3) 0.046(4) 0.068(4) -0.011(3) -0.005(3) -0.008(3) C14 0.051(4) 0.051(4) 0.081(5) -0.006(3) -0.009(3) -0.012(3) C7 0.048(3) 0.050(4) 0.091(5) -0.015(4) -0.001(3) -0.020(3) C1 0.055(4) 0.043(4) 0.083(5) -0.009(3) -0.003(3) -0.020(3) N7 0.044(3) 0.047(3) 0.078(4) -0.007(3) -0.008(2) -0.015(2) C18 0.040(3) 0.055(4) 0.078(5) -0.014(3) -0.001(3) -0.015(3) C8 0.043(3) 0.057(4) 0.072(5) -0.012(3) 0.000(3) -0.017(3) C3 0.062(4) 0.053(4) 0.103(6) -0.011(4) 0.004(4) -0.022(3) C23 0.044(3) 0.057(4) 0.080(5) -0.017(3) -0.001(3) -0.023(3) N1 0.042(3) 0.051(3) 0.075(4) -0.010(3) -0.008(2) -0.014(2) C16 0.046(3) 0.050(4) 0.063(4) -0.004(3) -0.009(3) -0.010(3) C31 0.053(4) 0.046(4) 0.079(5) -0.004(3) -0.012(3) -0.009(3) C17 0.048(3) 0.045(4) 0.070(4) -0.008(3) -0.002(3) -0.016(3) C11 0.049(4) 0.064(5) 0.080(5) -0.015(4) -0.009(3) -0.018(3) C9 0.039(3) 0.055(4) 0.070(5) -0.011(3) -0.004(3) -0.015(3) C27 0.059(4) 0.067(5) 0.085(6) -0.007(4) -0.015(4) -0.014(4) C19 0.049(4) 0.050(4) 0.096(6) -0.008(4) -0.001(3) -0.019(3) C30 0.078(5) 0.062(5) 0.097(6) -0.001(4) -0.015(4) -0.018(4) C25 0.047(3) 0.049(4) 0.072(5) -0.011(3) -0.011(3) -0.010(3) O2 0.087(4) 0.078(4) 0.101(5) -0.009(3) 0.001(3) -0.017(3) O1 0.067(3) 0.069(3) 0.080(4) -0.020(3) -0.003(2) -0.027(3) C32 0.054(4) 0.045(4) 0.069(5) -0.004(3) -0.009(3) -0.011(3) C26 0.051(4) 0.054(4) 0.073(5) -0.007(3) -0.012(3) -0.012(3) C12 0.051(4) 0.070(5) 0.084(5) -0.007(4) -0.015(3) -0.013(4) C33 0.050(4) 0.091(6) 0.079(6) -0.021(5) 0.000(4) -0.026(4) C22 0.048(4) 0.058(4) 0.089(5) -0.010(4) -0.004(3) -0.019(3) C13 0.057(4) 0.056(4) 0.080(5) 0.002(4) -0.007(3) -0.007(3) C20 0.061(4) 0.064(5) 0.121(7) -0.016(5) 0.003(4) -0.035(4) C21 0.048(4) 0.065(5) 0.107(6) -0.019(4) -0.002(4) -0.021(4) C6 0.055(4) 0.061(5) 0.103(6) -0.013(4) -0.008(4) -0.025(3) C4 0.077(5) 0.056(5) 0.122(7) -0.024(4) 0.006(5) -0.037(4) C28 0.059(4) 0.066(5) 0.117(7) -0.002(5) -0.025(4) -0.007(4) C29 0.070(5) 0.057(5) 0.121(7) 0.002(4) -0.025(5) 0.003(4) C5 0.061(4) 0.057(5) 0.118(7) -0.018(4) -0.010(4) -0.028(4) C47 0.083(5) 0.085(6) 0.084(6) -0.036(5) 0.013(5) -0.039(5) C41 0.184(13) 0.217(15) 0.137(12) -0.076(11) 0.019(10) -0.102(12) C36 0.104(7) 0.137(9) 0.095(8) -0.034(6) 0.015(6) -0.038(6) C34 0.086(6) 0.118(7) 0.084(6) -0.010(5) 0.008(5) -0.047(5) C51 0.239(18) 0.242(19) 0.151(15) -0.053(13) -0.018(12) -0.108(16) C48 0.157(10) 0.142(10) 0.124(10) -0.066(8) 0.012(8) -0.063(8) C37 0.134(10) 0.211(14) 0.153(12) -0.097(11) 0.050(8) -0.085(10) C38 0.124(8) 0.172(11) 0.097(8) -0.048(8) 0.005(6) -0.052(8) C54 0.25(2) 0.194(17) 0.24(2) -0.053(16) -0.049(16) -0.123(15) C40 0.128(9) 0.172(12) 0.111(9) -0.044(8) -0.003(7) -0.036(8) C39 0.162(12) 0.211(14) 0.120(11) -0.075(10) 0.020(8) -0.074(11) C49 0.209(16) 0.31(2) 0.195(17) -0.120(16) -0.014(12) -0.148(16) C43 0.156(11) 0.200(14) 0.141(12) -0.073(10) 0.022(9) -0.083(10) C35 0.117(8) 0.206(13) 0.127(10) -0.073(9) 0.046(7) -0.078(9) C50 0.37(3) 0.26(2) 0.30(3) -0.10(2) -0.16(2) -0.13(2) C52 0.30(2) 0.25(2) 0.24(2) -0.071(17) -0.070(17) -0.159(19) C53 0.30(3) 0.211(19) 0.179(18) -0.051(15) -0.071(16) -0.055(17) C45 0.145(12) 0.31(2) 0.188(16) -0.116(16) 0.004(11) -0.088(13) C44 0.132(10) 0.157(11) 0.145(12) -0.055(9) -0.014(8) -0.041(8) C55 0.26(2) 0.30(3) 0.20(2) -0.10(2) -0.046(17) -0.06(2) C42 0.126(10) 0.211(15) 0.115(10) -0.055(10) 0.001(7) -0.019(9) C46 0.140(11) 0.230(16) 0.135(12) -0.035(11) -0.006(9) -0.033(11) C57 0.25(2) 0.31(3) 0.23(3) -0.10(2) -0.080(18) -0.02(2) C56 0.27(2) 0.164(14) 0.20(2) -0.034(13) -0.039(16) -0.112(14) C58 0.31(3) 0.27(2) 0.19(2) -0.039(17) -0.061(17) -0.15(2) C60 0.39(4) 0.24(2) 0.32(4) -0.08(2) -0.20(3) 0.04(2) C59 0.49(5) 0.52(6) 0.33(4) -0.15(4) -0.23(4) -0.11(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 O3 2.100(4) . ? Sn1 O1 2.101(5) . ? Sn1 N7 2.143(5) . ? Sn1 N3 2.154(5) . ? Sn1 N1 2.183(5) . ? Sn1 N5 2.206(5) . ? N5 C17 1.369(8) . ? N5 C24 1.406(7) . ? N4 C17 1.318(7) . ? N4 C16 1.328(7) . ? N8 C32 1.319(7) . ? N8 C1 1.322(8) . ? N6 C24 1.301(8) . ? N6 C25 1.329(8) . ? N2 C8 1.314(8) . ? N2 C9 1.323(7) . ? C2 C7 1.373(9) . ? C2 C3 1.408(9) . ? C2 C1 1.449(8) . ? C24 C23 1.465(8) . ? N3 C16 1.379(8) . ? N3 C9 1.396(7) . ? O3 C33 1.298(9) . ? O4 C33 1.226(8) . ? C15 C14 1.374(9) . ? C15 C10 1.389(8) . ? C15 C16 1.456(8) . ? C10 C11 1.405(8) . ? C10 C9 1.439(9) . ? C14 C13 1.381(9) . ? C14 H14 0.93 . ? C7 C6 1.406(8) . ? C7 C8 1.450(8) . ? C1 N1 1.383(8) . ? N7 C32 1.389(8) . ? N7 C25 1.391(7) . ? C18 C23 1.381(9) . ? C18 C19 1.388(9) . ? C18 C17 1.465(8) . ? C8 N1 1.391(7) . ? C3 C4 1.381(9) . ? C3 H3 0.93 . ? C23 C22 1.406(8) . ? C31 C30 1.394(9) . ? C31 C26 1.394(8) . ? C31 C32 1.451(8) . ? C11 C12 1.369(9) . ? C11 H11 0.93 . ? C27 C28 1.369(10) . ? C27 C26 1.401(8) . ? C27 H27 0.93 . ? C19 C20 1.391(8) . ? C19 H19 0.93 . ? C30 C29 1.389(10) . ? C30 H30 0.93 . ? C25 C26 1.430(9) . ? O2 C47 1.222(10) . ? O1 C47 1.285(10) . ? C12 C13 1.403(9) . ? C12 H12 0.93 . ? C33 C34 1.496(10) . ? C22 C21 1.383(9) . ? C22 H22 0.93 . ? C13 H13 0.93 . ? C20 C21 1.378(10) . ? C20 H20 0.93 . ? C21 H21 0.93 . ? C6 C5 1.378(9) . ? C6 H6 0.93 . ? C4 C5 1.384(10) . ? C4 H4 0.93 . ? C28 C29 1.388(10) . ? C28 H28 0.93 . ? C29 H29 0.93 . ? C5 H5 0.93 . ? C47 C48 1.506(11) . ? C41 C40 1.400(14) . ? C41 C42 1.423(15) . ? C41 H41A 0.97 . ? C41 H41B 0.97 . ? C36 C37 1.456(13) . ? C36 C35 1.496(13) . ? C36 H36A 0.97 . ? C36 H36B 0.97 . ? C34 C35 1.466(12) . ? C34 H34A 0.97 . ? C34 H34B 0.97 . ? C51 C50 1.284(19) . ? C51 C52 1.402(18) . ? C51 H51A 0.97 . ? C51 H51B 0.97 . ? C48 C49 1.414(15) . ? C48 H48A 0.97 . ? C48 H48B 0.97 . ? C37 C38 1.465(14) . ? C37 H37A 0.97 . ? C37 H37B 0.97 . ? C38 C39 1.438(13) . ? C38 H38A 0.97 . ? C38 H38B 0.97 . ? C54 C55 1.28(2) . ? C54 C53 1.36(2) . ? C54 H54A 0.97 . ? C54 H54B 0.97 . ? C40 C39 1.427(14) . ? C40 H40A 0.97 . ? C40 H40B 0.97 . ? C39 H39A 0.97 . ? C39 H39B 0.97 . ? C49 C50 1.466(18) . ? C49 H49A 0.97 . ? C49 H49B 0.97 . ? C43 C44 1.374(14) . ? C43 C42 1.442(15) . ? C43 H43A 0.97 . ? C43 H43B 0.97 . ? C35 H35A 0.97 . ? C35 H35B 0.97 . ? C50 H50A 0.97 . ? C50 H50B 0.97 . ? C52 C53 1.247(19) . ? C52 H52A 0.97 . ? C52 H52B 0.97 . ? C53 H53A 0.97 . ? C53 H53B 0.97 . ? C45 C46 1.385(15) . ? C45 C44 1.414(15) . ? C45 H45A 0.97 . ? C45 H45B 0.97 . ? C44 H44A 0.97 . ? C44 H44B 0.97 . ? C55 C56 1.30(2) . ? C55 H55A 0.97 . ? C55 H55B 0.97 . ? C42 H42A 0.97 . ? C42 H42B 0.97 . ? C46 H46A 0.96 . ? C46 H46B 0.96 . ? C46 H46C 0.96 . ? C57 C58 1.27(2) . ? C57 C56 1.30(2) . ? C57 H57A 0.97 . ? C57 H57B 0.97 . ? C56 H56A 0.97 . ? C56 H56B 0.97 . ? C58 C59 1.23(2) . ? C58 H58A 0.97 . ? C58 H58B 0.97 . ? C60 C59 1.17(3) . ? C60 H60A 0.96 . ? C60 H60B 0.96 . ? C60 H60C 0.96 . ? C59 H59A 0.97 . ? C59 H59B 0.97 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Sn1 O1 84.17(18) . . ? O3 Sn1 N7 132.8(2) . . ? O1 Sn1 N7 87.9(2) . . ? O3 Sn1 N3 87.5(2) . . ? O1 Sn1 N3 129.65(19) . . ? N7 Sn1 N3 130.7(2) . . ? O3 Sn1 N1 83.34(18) . . ? O1 Sn1 N1 147.8(2) . . ? N7 Sn1 N1 79.20(18) . . ? N3 Sn1 N1 79.28(19) . . ? O3 Sn1 N5 144.04(19) . . ? O1 Sn1 N5 80.69(18) . . ? N7 Sn1 N5 79.12(19) . . ? N3 Sn1 N5 77.72(18) . . ? N1 Sn1 N5 124.64(19) . . ? C17 N5 C24 108.3(5) . . ? C17 N5 Sn1 122.9(4) . . ? C24 N5 Sn1 120.3(4) . . ? C17 N4 C16 121.7(5) . . ? C32 N8 C1 122.3(5) . . ? C24 N6 C25 123.3(5) . . ? C8 N2 C9 122.9(5) . . ? C7 C2 C3 121.2(6) . . ? C7 C2 C1 107.5(5) . . ? C3 C2 C1 131.1(6) . . ? N6 C24 N5 128.4(5) . . ? N6 C24 C23 124.0(5) . . ? N5 C24 C23 107.6(5) . . ? C16 N3 C9 107.1(5) . . ? C16 N3 Sn1 124.9(4) . . ? C9 N3 Sn1 125.1(4) . . ? C33 O3 Sn1 104.5(4) . . ? C14 C15 C10 121.2(5) . . ? C14 C15 C16 132.3(6) . . ? C10 C15 C16 106.5(5) . . ? C15 C10 C11 121.3(6) . . ? C15 C10 C9 107.4(5) . . ? C11 C10 C9 131.3(6) . . ? C15 C14 C13 118.1(6) . . ? C15 C14 H14 120.9 . . ? C13 C14 H14 120.9 . . ? C2 C7 C6 122.1(6) . . ? C2 C7 C8 107.4(5) . . ? C6 C7 C8 130.4(6) . . ? N8 C1 N1 127.6(5) . . ? N8 C1 C2 123.6(6) . . ? N1 C1 C2 108.7(5) . . ? C32 N7 C25 107.2(5) . . ? C32 N7 Sn1 125.4(4) . . ? C25 N7 Sn1 125.3(4) . . ? C23 C18 C19 121.1(5) . . ? C23 C18 C17 106.6(5) . . ? C19 C18 C17 132.3(6) . . ? N2 C8 N1 128.3(5) . . ? N2 C8 C7 123.1(5) . . ? N1 C8 C7 108.5(6) . . ? C4 C3 C2 116.5(7) . . ? C4 C3 H3 121.8 . . ? C2 C3 H3 121.8 . . ? C18 C23 C22 122.6(6) . . ? C18 C23 C24 107.9(5) . . ? C22 C23 C24 129.4(6) . . ? C1 N1 C8 107.9(5) . . ? C1 N1 Sn1 125.0(4) . . ? C8 N1 Sn1 123.8(4) . . ? N4 C16 N3 128.0(5) . . ? N4 C16 C15 122.2(6) . . ? N3 C16 C15 109.6(5) . . ? C30 C31 C26 121.8(6) . . ? C30 C31 C32 130.7(6) . . ? C26 C31 C32 107.4(5) . . ? N4 C17 N5 128.0(5) . . ? N4 C17 C18 122.4(6) . . ? N5 C17 C18 109.6(5) . . ? C12 C11 C10 116.7(6) . . ? C12 C11 H11 121.6 . . ? C10 C11 H11 121.6 . . ? N2 C9 N3 127.2(6) . . ? N2 C9 C10 123.5(5) . . ? N3 C9 C10 109.3(5) . . ? C28 C27 C26 117.6(7) . . ? C28 C27 H27 121.2 . . ? C26 C27 H27 121.2 . . ? C18 C19 C20 116.3(6) . . ? C18 C19 H19 121.9 . . ? C20 C19 H19 121.9 . . ? C29 C30 C31 117.1(7) . . ? C29 C30 H30 121.5 . . ? C31 C30 H30 121.5 . . ? N6 C25 N7 126.7(6) . . ? N6 C25 C26 123.1(5) . . ? N7 C25 C26 110.0(5) . . ? C47 O1 Sn1 106.6(5) . . ? N8 C32 N7 128.4(5) . . ? N8 C32 C31 122.8(6) . . ? N7 C32 C31 108.6(5) . . ? C31 C26 C27 120.3(6) . . ? C31 C26 C25 106.7(5) . . ? C27 C26 C25 133.0(6) . . ? C11 C12 C13 122.0(6) . . ? C11 C12 H12 119 . . ? C13 C12 H12 119 . . ? O4 C33 O3 119.9(7) . . ? O4 C33 C34 123.4(8) . . ? O3 C33 C34 116.6(7) . . ? C21 C22 C23 115.5(6) . . ? C21 C22 H22 122.3 . . ? C23 C22 H22 122.3 . . ? C14 C13 C12 120.6(7) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C21 C20 C19 122.5(7) . . ? C21 C20 H20 118.8 . . ? C19 C20 H20 118.8 . . ? C20 C21 C22 122.0(6) . . ? C20 C21 H21 119 . . ? C22 C21 H21 119 . . ? C5 C6 C7 116.0(7) . . ? C5 C6 H6 122 . . ? C7 C6 H6 122 . . ? C3 C4 C5 121.8(7) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C27 C28 C29 122.4(7) . . ? C27 C28 H28 118.8 . . ? C29 C28 H28 118.8 . . ? C28 C29 C30 120.9(7) . . ? C28 C29 H29 119.5 . . ? C30 C29 H29 119.5 . . ? C6 C5 C4 122.4(6) . . ? C6 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? O2 C47 O1 120.9(7) . . ? O2 C47 C48 120.7(9) . . ? O1 C47 C48 118.4(9) . . ? C40 C41 C42 128.3(13) . . ? C40 C41 H41A 105.2 . . ? C42 C41 H41A 105.2 . . ? C40 C41 H41B 105.2 . . ? C42 C41 H41B 105.2 . . ? H41A C41 H41B 105.9 . . ? C37 C36 C35 121.1(10) . . ? C37 C36 H36A 107 . . ? C35 C36 H36A 107 . . ? C37 C36 H36B 107 . . ? C35 C36 H36B 107 . . ? H36A C36 H36B 106.8 . . ? C35 C34 C33 112.3(7) . . ? C35 C34 H34A 109.2 . . ? C33 C34 H34A 109.2 . . ? C35 C34 H34B 109.2 . . ? C33 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? C50 C51 C52 135(2) . . ? C50 C51 H51A 103.3 . . ? C52 C51 H51A 103.3 . . ? C50 C51 H51B 103.3 . . ? C52 C51 H51B 103.3 . . ? H51A C51 H51B 105.2 . . ? C49 C48 C47 117.2(10) . . ? C49 C48 H48A 108 . . ? C47 C48 H48A 108 . . ? C49 C48 H48B 108 . . ? C47 C48 H48B 108 . . ? H48A C48 H48B 107.2 . . ? C36 C37 C38 121.9(11) . . ? C36 C37 H37A 106.9 . . ? C38 C37 H37A 106.9 . . ? C36 C37 H37B 106.9 . . ? C38 C37 H37B 106.9 . . ? H37A C37 H37B 106.7 . . ? C39 C38 C37 123.1(11) . . ? C39 C38 H38A 106.6 . . ? C37 C38 H38A 106.6 . . ? C39 C38 H38B 106.6 . . ? C37 C38 H38B 106.6 . . ? H38A C38 H38B 106.5 . . ? C55 C54 C53 153(2) . . ? C55 C54 H54A 98.4 . . ? C53 C54 H54A 98.4 . . ? C55 C54 H54B 98.4 . . ? C53 C54 H54B 98.4 . . ? H54A C54 H54B 103.8 . . ? C41 C40 C39 127.1(12) . . ? C41 C40 H40A 105.5 . . ? C39 C40 H40A 105.5 . . ? C41 C40 H40B 105.5 . . ? C39 C40 H40B 105.5 . . ? H40A C40 H40B 106.1 . . ? C40 C39 C38 122.7(12) . . ? C40 C39 H39A 106.7 . . ? C38 C39 H39A 106.7 . . ? C40 C39 H39B 106.7 . . ? C38 C39 H39B 106.7 . . ? H39A C39 H39B 106.6 . . ? C48 C49 C50 118.5(16) . . ? C48 C49 H49A 107.7 . . ? C50 C49 H49A 107.7 . . ? C48 C49 H49B 107.7 . . ? C50 C49 H49B 107.7 . . ? H49A C49 H49B 107.1 . . ? C44 C43 C42 128.5(12) . . ? C44 C43 H43A 105.2 . . ? C42 C43 H43A 105.2 . . ? C44 C43 H43B 105.2 . . ? C42 C43 H43B 105.2 . . ? H43A C43 H43B 105.9 . . ? C34 C35 C36 117.4(10) . . ? C34 C35 H35A 108 . . ? C36 C35 H35A 108 . . ? C34 C35 H35B 108 . . ? C36 C35 H35B 108 . . ? H35A C35 H35B 107.2 . . ? C51 C50 C49 135(2) . . ? C51 C50 H50A 103.5 . . ? C49 C50 H50A 103.5 . . ? C51 C50 H50B 103.5 . . ? C49 C50 H50B 103.5 . . ? H50A C50 H50B 105.3 . . ? C53 C52 C51 144(2) . . ? C53 C52 H52A 100.8 . . ? C51 C52 H52A 100.8 . . ? C53 C52 H52B 100.8 . . ? C51 C52 H52B 100.8 . . ? H52A C52 H52B 104.4 . . ? C52 C53 C54 149(2) . . ? C52 C53 H53A 99.6 . . ? C54 C53 H53A 99.6 . . ? C52 C53 H53B 99.6 . . ? C54 C53 H53B 99.6 . . ? H53A C53 H53B 104.1 . . ? C46 C45 C44 126.4(14) . . ? C46 C45 H45A 105.7 . . ? C44 C45 H45A 105.7 . . ? C46 C45 H45B 105.7 . . ? C44 C45 H45B 105.7 . . ? H45A C45 H45B 106.2 . . ? C43 C44 C45 127.4(12) . . ? C43 C44 H44A 105.5 . . ? C45 C44 H44A 105.5 . . ? C43 C44 H44B 105.5 . . ? C45 C44 H44B 105.5 . . ? H44A C44 H44B 106 . . ? C54 C55 C56 156(2) . . ? C54 C55 H55A 97.5 . . ? C56 C55 H55A 97.5 . . ? C54 C55 H55B 97.5 . . ? C56 C55 H55B 97.5 . . ? H55A C55 H55B 103.6 . . ? C41 C42 C43 127.4(12) . . ? C41 C42 H42A 105.4 . . ? C43 C42 H42A 105.4 . . ? C41 C42 H42B 105.4 . . ? C43 C42 H42B 105.4 . . ? H42A C42 H42B 106 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C58 C57 C56 160(2) . . ? C58 C57 H57A 96.2 . . ? C56 C57 H57A 96.2 . . ? C58 C57 H57B 96.2 . . ? C56 C57 H57B 96.2 . . ? H57A C57 H57B 103.4 . . ? C55 C56 C57 160(2) . . ? C55 C56 H56A 96.2 . . ? C57 C56 H56A 96.2 . . ? C55 C56 H56B 96.2 . . ? C57 C56 H56B 96.2 . . ? H56A C56 H56B 103.4 . . ? C59 C58 C57 156(3) . . ? C59 C58 H58A 97.5 . . ? C57 C58 H58A 97.5 . . ? C59 C58 H58B 97.5 . . ? C57 C58 H58B 97.5 . . ? H58A C58 H58B 103.6 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C60 C59 C58 154(4) . . ? C60 C59 H59A 98.1 . . ? C58 C59 H59A 98.1 . . ? C60 C59 H59B 98.1 . . ? C58 C59 H59B 98.1 . . ? H59A C59 H59B 103.7 . . ?