Supplementary Material (ESI) for CrystEngComm This journal is (c) The Royal society of Chemistry 2003 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Rimma N. Lyubovskaya' 'Philip Coppens' 'D. V. Konarev' 'A. Yu Kovalevsky' ; A.L.Litvinov ; _publ_contact_author_name 'Prof Rimma N. Lyubovskaya' _publ_contact_author_address ; Department of Kinetics and Catalysis Institute of Problems of Chemical Physics 14, Institutskii pr. Chernogolovka Moscow region 142432 RUSSIAN FEDERATION ; _publ_contact_author_email LYURN@ICP.AC.RU _publ_section_title ; Synthesis and crystal structure of a new supramolecular complex: [(ZnTPP)2Prz] C60 5.34C7H8 0.66C6H5CN ; data_znpyraz _database_code_CSD 196176 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis-(tetraphenylporphirinate Zn(II))pyrazine fullerene molecular complex ; _chemical_name_common ;bis-(tetraphenylporphirinate Zn(ii))pyrazine fullerene molecular complex ; _chemical_melting_point 'not measured' _chemical_formula_moiety ? _chemical_formula_sum 'C190.50 H98.02 N10.66 Zn2' _chemical_formula_weight 2666.80 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3658(2) _cell_length_b 19.5386(3) _cell_length_c 24.7121(4) _cell_angle_alpha 85.67 _cell_angle_beta 84.58 _cell_angle_gamma 88.38 _cell_volume 6405.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 90(1) _cell_measurement_reflns_used 876 _cell_measurement_theta_min 4 _cell_measurement_theta_max 25 _exptl_crystal_description pizm _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2751 _exptl_absorpt_coefficient_mu 0.443 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8786 _exptl_absorpt_correction_T_max 0.9571 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 115208 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 29.68 _reflns_number_total 33340 _reflns_number_gt 26069 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The asymmetric unit contains toluene and benzonitrile solvent molecules (six total) with partial occupancies. This makes the stoicheometry of the crystal as follows: [(ZnTPP)2Prz]·C60·5.34Toluene·0.66Benzonitrile. Only two of the toluene molecules are ordered, the rest solvent molecules are disordered. The other toluene is disordered through non-crystallographic inversion center, which almost resides at the center of the toluene benzene ring. Two more toluene and two benzonitrile molecules occupy two sites, each site has fully overlapped toluene and benzonitrile molecule. Although these two sites are 100% occupied, each molecule in each site has partial occupancy. At the first site toluene/benzonitrile ratio is 0.54/0.44, while at the other one 0.78/0.22. The last two toluene molecules (C43S…C46S and C47S…C51S) occupy one site (50/50) and reside in a special position at the inversion center, each of them being disordered through it, making this site occupied by one toluene molecule in each unit cell. Several restraints were used to bring the geometries of some fullerene bonds and disordered solvent molecules to reasonable values. Some 5-6 and 6-6 bonds of the fullerene molecule were restrained to their ideal values 1.450(3)Å and 1.380(3)Å, respectively. Benzene rings of toluene and benzonitrile solvent molecules were constrained to be perfect hexagons, with C-C bonds of 1.390Å. All CH3-CAr bonds of the solvents were restrained to be 1.450(3)Å, while all NºCAr bonds of the disordered benzonitrile molecules were restrained to be 1.210(3)Å. Carbon atoms of toluene molecules C43S…C46S and C47S…C51S were refined in the isotropic approximation due to the severe disorder. Their bond lengths were restrained to be 1.390(2)Å (CAr-CAr) and 1.450(3)Å (CMe-CAr). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+7.6655P] 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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 33340 _refine_ls_number_parameters 1816 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.1831 _refine_ls_wR_factor_gt 0.1729 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Zn1 Zn 0.549045(19) 0.435863(13) 0.721304(10) 0.01630(6) Uani 1 1 d . . . Zn2 Zn 0.556918(18) 0.791822(12) 0.756074(10) 0.01377(6) Uani 1 1 d . . . N1 N 0.39568(14) 0.42986(10) 0.74238(8) 0.0184(4) Uani 1 1 d . . . N2 N 0.56886(14) 0.44449(10) 0.80282(8) 0.0182(4) Uani 1 1 d . . . N3 N 0.70198(15) 0.41908(10) 0.70629(8) 0.0181(4) Uani 1 1 d . . . N4 N 0.52894(15) 0.39964(10) 0.64768(8) 0.0181(4) Uani 1 1 d . . . N5 N 0.55252(15) 0.54916(10) 0.71082(8) 0.0187(4) Uani 1 1 d . . . N6 N 0.55640(14) 0.68594(10) 0.73407(8) 0.0169(4) Uani 1 1 d . . . N7 N 0.40356(14) 0.80105(9) 0.77651(7) 0.0155(3) Uani 1 1 d . . . N8 N 0.57620(14) 0.77267(10) 0.83771(8) 0.0166(4) Uani 1 1 d . . . N9 N 0.70919(14) 0.80764(10) 0.74044(7) 0.0160(3) Uani 1 1 d . . . N10 N 0.53655(14) 0.83723(9) 0.67980(7) 0.0153(3) Uani 1 1 d . . . C1 C 0.32443(17) 0.41269(12) 0.70940(10) 0.0197(4) Uani 1 1 d . . . C2 C 0.22645(18) 0.41231(13) 0.73958(10) 0.0237(5) Uani 1 1 d . . . H2A H 0.1646 0.4020 0.7262 0.028 Uiso 1 1 calc R . . C3 C 0.23956(18) 0.42946(13) 0.79079(10) 0.0234(5) Uani 1 1 d . . . H3A H 0.1885 0.4338 0.8199 0.028 Uiso 1 1 calc R . . C4 C 0.34573(17) 0.43974(12) 0.79249(10) 0.0194(4) Uani 1 1 d . . . C5 C 0.39066(17) 0.45483(12) 0.83928(10) 0.0200(4) Uani 1 1 d . . . C6 C 0.49461(18) 0.45807(12) 0.84308(10) 0.0200(4) Uani 1 1 d . . . C7 C 0.5397(2) 0.47611(14) 0.89098(11) 0.0271(5) Uani 1 1 d . . . H7A H 0.5050 0.4880 0.9244 0.033 Uiso 1 1 calc R . . C8 C 0.64040(19) 0.47286(14) 0.87907(10) 0.0258(5) Uani 1 1 d . . . H8A H 0.6900 0.4822 0.9025 0.031 Uiso 1 1 calc R . . C9 C 0.65845(18) 0.45238(12) 0.82374(9) 0.0193(4) Uani 1 1 d . . . C10 C 0.75396(17) 0.44178(12) 0.79635(10) 0.0196(4) Uani 1 1 d . . . C11 C 0.77305(17) 0.42329(12) 0.74229(10) 0.0193(4) Uani 1 1 d . . . C12 C 0.87069(19) 0.40409(14) 0.71714(10) 0.0251(5) Uani 1 1 d . . . H12B H 0.9324 0.4028 0.7334 0.030 Uiso 1 1 calc R . . C13 C 0.85730(19) 0.38823(14) 0.66576(11) 0.0260(5) Uani 1 1 d . . . H13B H 0.9079 0.3736 0.6392 0.031 Uiso 1 1 calc R . . C14 C 0.75147(17) 0.39789(12) 0.65910(10) 0.0196(4) Uani 1 1 d . . . C15 C 0.70669(18) 0.38480(12) 0.61212(9) 0.0196(4) Uani 1 1 d . . . C16 C 0.60286(18) 0.38549(12) 0.60723(9) 0.0197(4) Uani 1 1 d . . . C17 C 0.55781(19) 0.36952(13) 0.55900(10) 0.0233(5) Uani 1 1 d . . . H17B H 0.5923 0.3594 0.5251 0.028 Uiso 1 1 calc R . . C18 C 0.45682(19) 0.37175(13) 0.57133(10) 0.0236(5) Uani 1 1 d . . . H18B H 0.4072 0.3629 0.5478 0.028 Uiso 1 1 calc R . . C19 C 0.43883(18) 0.39009(12) 0.62696(10) 0.0202(4) Uani 1 1 d . . . C20 C 0.34324(18) 0.39538(12) 0.65520(10) 0.0203(4) Uani 1 1 d . . . C21 C 0.32362(18) 0.46556(13) 0.89017(10) 0.0238(5) Uani 1 1 d . . . C22 C 0.3183(3) 0.41517(17) 0.93299(12) 0.0396(7) Uani 1 1 d . . . H22A H 0.3553 0.3733 0.9293 0.048 Uiso 1 1 calc R . . C23 C 0.2589(3) 0.4256(2) 0.98140(13) 0.0472(8) Uani 1 1 d . . . H23B H 0.2557 0.3907 1.0104 0.057 Uiso 1 1 calc R . . C24 C 0.2051(2) 0.48604(19) 0.98723(12) 0.0400(7) Uani 1 1 d . . . H24B H 0.1652 0.4932 1.0203 0.048 Uiso 1 1 calc R . . C25 C 0.2096(2) 0.53613(17) 0.94488(13) 0.0359(7) Uani 1 1 d . . . H25B H 0.1723 0.5779 0.9488 0.043 Uiso 1 1 calc R . . C26 C 0.26844(19) 0.52620(14) 0.89622(12) 0.0286(5) Uani 1 1 d . . . H26B H 0.2707 0.5610 0.8672 0.034 Uiso 1 1 calc R . . C27 C 0.84262(18) 0.44813(13) 0.82814(10) 0.0213(5) Uani 1 1 d . . . C28 C 0.9129(2) 0.49928(14) 0.81361(12) 0.0285(5) Uani 1 1 d . . . H28D H 0.9057 0.5303 0.7826 0.034 Uiso 1 1 calc R . . C29 C 0.9937(2) 0.50480(15) 0.84460(13) 0.0332(6) Uani 1 1 d . . . H29A H 1.0415 0.5396 0.8346 0.040 Uiso 1 1 calc R . . C30 C 1.0048(2) 0.46018(16) 0.88973(12) 0.0324(6) Uani 1 1 d . . . H30B H 1.0598 0.4646 0.9109 0.039 Uiso 1 1 calc R . . C31 C 0.93571(19) 0.40892(16) 0.90414(11) 0.0289(5) Uani 1 1 d . . . H31B H 0.9433 0.3781 0.9352 0.035 Uiso 1 1 calc R . . C32 C 0.85542(18) 0.40248(14) 0.87328(10) 0.0240(5) Uani 1 1 d . . . H32B H 0.8089 0.3668 0.8829 0.029 Uiso 1 1 calc R . . C33 C 0.77443(18) 0.36592(13) 0.56345(10) 0.0217(5) Uani 1 1 d . . . C34 C 0.7836(2) 0.29838(14) 0.54928(11) 0.0297(6) Uani 1 1 d . . . H34B H 0.7479 0.2635 0.5714 0.036 Uiso 1 1 calc R . . C35 C 0.8444(2) 0.28109(15) 0.50304(12) 0.0335(6) Uani 1 1 d . . . H35D H 0.8494 0.2348 0.4937 0.040 Uiso 1 1 calc R . . C36 C 0.8973(2) 0.33119(16) 0.47093(11) 0.0307(6) Uani 1 1 d . . . H36A H 0.9386 0.3196 0.4394 0.037 Uiso 1 1 calc R . . C37 C 0.8898(2) 0.39840(16) 0.48507(12) 0.0340(6) Uani 1 1 d . . . H37B H 0.9265 0.4329 0.4631 0.041 Uiso 1 1 calc R . . C38 C 0.8292(2) 0.41599(14) 0.53107(11) 0.0293(5) Uani 1 1 d . . . H38B H 0.8251 0.4623 0.5405 0.035 Uiso 1 1 calc R . . C39 C 0.25588(18) 0.37603(13) 0.62599(10) 0.0230(5) Uani 1 1 d . . . C40 C 0.2307(3) 0.30831(17) 0.62655(16) 0.0479(9) Uani 1 1 d . . . H40B H 0.2669 0.2744 0.6468 0.057 Uiso 1 1 calc R . . C41 C 0.1524(3) 0.28860(19) 0.59777(17) 0.0526(10) Uani 1 1 d . . . H41B H 0.1365 0.2415 0.5983 0.063 Uiso 1 1 calc R . . C42 C 0.0989(2) 0.33654(17) 0.56904(12) 0.0355(6) Uani 1 1 d . . . H42D H 0.0446 0.3233 0.5502 0.043 Uiso 1 1 calc R . . C43 C 0.1239(3) 0.40332(19) 0.56768(16) 0.0490(9) Uani 1 1 d . . . H43A H 0.0876 0.4368 0.5470 0.059 Uiso 1 1 calc R . . C44 C 0.2018(3) 0.42374(16) 0.59605(15) 0.0432(8) Uani 1 1 d . . . H44A H 0.2178 0.4709 0.5947 0.052 Uiso 1 1 calc R . . C45 C 0.46871(19) 0.58543(13) 0.72180(13) 0.0295(6) Uani 1 1 d . . . H45A H 0.4057 0.5641 0.7217 0.035 Uiso 1 1 calc R . . C46 C 0.47061(19) 0.65348(13) 0.73345(13) 0.0288(6) Uani 1 1 d . . . H46A H 0.4089 0.6776 0.7412 0.035 Uiso 1 1 calc R . . C47 C 0.64040(19) 0.65022(13) 0.72166(12) 0.0279(5) Uani 1 1 d . . . H47A H 0.7033 0.6719 0.7209 0.033 Uiso 1 1 calc R . . C48 C 0.63837(19) 0.58199(13) 0.70980(12) 0.0276(5) Uani 1 1 d . . . H48A H 0.6999 0.5582 0.7007 0.033 Uiso 1 1 calc R . . C49 C 0.33182(16) 0.81882(11) 0.74148(9) 0.0167(4) Uani 1 1 d . . . C50 C 0.23302(18) 0.81543(13) 0.77058(10) 0.0219(5) Uani 1 1 d . . . H50A H 0.1708 0.8254 0.7557 0.026 Uiso 1 1 calc R . . C51 C 0.24621(18) 0.79520(13) 0.82325(10) 0.0220(5) Uani 1 1 d . . . H51A H 0.1948 0.7874 0.8522 0.026 Uiso 1 1 calc R . . C52 C 0.35377(16) 0.78768(11) 0.82699(9) 0.0169(4) Uani 1 1 d . . . C53 C 0.39876(17) 0.77120(11) 0.87553(9) 0.0167(4) Uani 1 1 d . . . C54 C 0.50266(17) 0.76538(12) 0.88007(9) 0.0173(4) Uani 1 1 d . . . C55 C 0.54800(18) 0.75314(13) 0.93105(9) 0.0225(5) Uani 1 1 d . . . H55A H 0.5136 0.7469 0.9664 0.027 Uiso 1 1 calc R . . C56 C 0.64893(19) 0.75226(14) 0.91850(10) 0.0237(5) Uani 1 1 d . . . H56A H 0.6987 0.7448 0.9434 0.028 Uiso 1 1 calc R . . C57 C 0.66652(17) 0.76484(12) 0.85991(9) 0.0182(4) Uani 1 1 d . . . C58 C 0.76164(17) 0.77290(12) 0.83170(9) 0.0177(4) Uani 1 1 d . . . C59 C 0.78068(16) 0.79622(12) 0.77651(9) 0.0171(4) Uani 1 1 d . . . C60 C 0.87843(18) 0.81340(14) 0.74985(10) 0.0234(5) Uani 1 1 d . . . H60A H 0.9404 0.8099 0.7659 0.028 Uiso 1 1 calc R . . C61 C 0.86493(18) 0.83556(13) 0.69731(10) 0.0233(5) Uani 1 1 d . . . H61A H 0.9156 0.8507 0.6698 0.028 Uiso 1 1 calc R . . C62 C 0.75911(17) 0.83158(11) 0.69160(9) 0.0173(4) Uani 1 1 d . . . C63 C 0.71405(17) 0.85077(12) 0.64352(9) 0.0175(4) Uani 1 1 d . . . C64 C 0.61032(17) 0.85365(11) 0.63860(9) 0.0170(4) Uani 1 1 d . . . C65 C 0.56491(18) 0.87561(12) 0.58907(9) 0.0206(4) Uani 1 1 d . . . H65A H 0.5993 0.8891 0.5547 0.025 Uiso 1 1 calc R . . C66 C 0.46426(18) 0.87332(12) 0.60109(9) 0.0201(4) Uani 1 1 d . . . H66A H 0.4145 0.8851 0.5768 0.024 Uiso 1 1 calc R . . C67 C 0.44644(17) 0.84960(11) 0.65800(9) 0.0164(4) Uani 1 1 d . . . C68 C 0.35085(17) 0.84078(11) 0.68612(9) 0.0172(4) Uani 1 1 d . . . C69 C 0.32976(17) 0.76164(12) 0.92685(9) 0.0188(4) Uani 1 1 d . . . C70 C 0.32427(19) 0.69832(13) 0.95697(10) 0.0228(5) Uani 1 1 d . . . H70A H 0.3661 0.6610 0.9455 0.027 Uiso 1 1 calc R . . C71 C 0.2579(2) 0.68934(14) 1.00374(10) 0.0266(5) Uani 1 1 d . . . H71A H 0.2553 0.6461 1.0242 0.032 Uiso 1 1 calc R . . C72 C 0.19553(19) 0.74312(14) 1.02069(10) 0.0261(5) Uani 1 1 d . . . H72A H 0.1491 0.7366 1.0521 0.031 Uiso 1 1 calc R . . C73 C 0.20159(18) 0.80648(14) 0.99124(10) 0.0237(5) Uani 1 1 d . . . H73A H 0.1597 0.8437 1.0029 0.028 Uiso 1 1 calc R . . C74 C 0.26848(18) 0.81584(13) 0.94483(9) 0.0213(5) Uani 1 1 d . . . H74A H 0.2725 0.8595 0.9252 0.026 Uiso 1 1 calc R . . C75 C 0.85093(17) 0.75530(13) 0.86280(9) 0.0199(4) Uani 1 1 d . . . C76 C 0.8741(2) 0.68660(15) 0.87701(12) 0.0309(6) Uani 1 1 d . . . H76A H 0.8326 0.6516 0.8675 0.037 Uiso 1 1 calc R . . C77 C 0.9579(2) 0.66920(17) 0.90501(13) 0.0371(7) Uani 1 1 d . . . H77A H 0.9730 0.6223 0.9148 0.045 Uiso 1 1 calc R . . C78 C 1.0194(2) 0.71993(17) 0.91873(11) 0.0329(6) Uani 1 1 d . . . H78A H 1.0771 0.7079 0.9373 0.039 Uiso 1 1 calc R . . C79 C 0.9965(2) 0.78747(16) 0.90530(12) 0.0328(6) Uani 1 1 d . . . H79A H 1.0382 0.8223 0.9151 0.039 Uiso 1 1 calc R . . C80 C 0.9125(2) 0.80566(14) 0.87742(11) 0.0274(5) Uani 1 1 d . . . H80A H 0.8974 0.8527 0.8684 0.033 Uiso 1 1 calc R . . C81 C 0.78201(17) 0.87201(13) 0.59351(9) 0.0201(4) Uani 1 1 d . . . C82 C 0.78893(19) 0.94075(14) 0.57448(10) 0.0251(5) Uani 1 1 d . . . H82A H 0.7511 0.9746 0.5937 0.030 Uiso 1 1 calc R . . C83 C 0.8505(2) 0.96036(15) 0.52770(11) 0.0289(5) Uani 1 1 d . . . H83A H 0.8548 1.0075 0.5152 0.035 Uiso 1 1 calc R . . C84 C 0.90541(19) 0.91138(16) 0.49928(10) 0.0285(6) Uani 1 1 d . . . H84A H 0.9470 0.9248 0.4671 0.034 Uiso 1 1 calc R . . C85 C 0.8996(2) 0.84285(16) 0.51781(10) 0.0293(6) Uani 1 1 d . . . H85A H 0.9376 0.8091 0.4985 0.035 Uiso 1 1 calc R . . C86 C 0.83819(19) 0.82330(14) 0.56471(10) 0.0245(5) Uani 1 1 d . . . H86A H 0.8346 0.7762 0.5772 0.029 Uiso 1 1 calc R . . C87 C 0.26198(17) 0.86067(12) 0.65539(9) 0.0187(4) Uani 1 1 d . . . C88 C 0.19564(18) 0.81177(14) 0.64269(10) 0.0240(5) Uani 1 1 d . . . H88A H 0.2062 0.7647 0.6537 0.029 Uiso 1 1 calc R . . C89 C 0.11372(19) 0.83191(16) 0.61380(11) 0.0288(6) Uani 1 1 d . . . H89A H 0.0687 0.7984 0.6052 0.035 Uiso 1 1 calc R . . C90 C 0.0975(2) 0.90030(16) 0.59756(11) 0.0308(6) Uani 1 1 d . . . H90A H 0.0416 0.9137 0.5778 0.037 Uiso 1 1 calc R . . C91 C 0.1626(2) 0.94906(15) 0.61015(11) 0.0296(6) Uani 1 1 d . . . H91A H 0.1516 0.9961 0.5991 0.035 Uiso 1 1 calc R . . C92 C 0.24480(19) 0.92934(13) 0.63916(10) 0.0241(5) Uani 1 1 d . . . H92A H 0.2893 0.9631 0.6479 0.029 Uiso 1 1 calc R . . C93 C 0.6432(4) 0.7501(3) 0.1668(2) 0.0730(14) Uani 1 1 d . . . C94 C 0.3865(6) 1.0573(2) 0.1953(3) 0.117(3) Uani 1 1 d D . . C95 C 0.4159(8) 1.0560(2) 0.1398(3) 0.141(4) Uani 1 1 d . . . C96 C 0.4864(6) 0.9697(3) 0.05548(18) 0.156(5) Uani 1 1 d D . . C97 C 0.3448(7) 1.0190(3) 0.1142(2) 0.131(3) Uani 1 1 d D . . C98 C 0.3407(3) 0.72851(19) 0.21133(18) 0.0563(10) Uani 1 1 d . . . C99 C 0.4770(3) 0.72010(17) 0.13770(15) 0.0567(11) Uani 1 1 d D . . C100 C 0.5869(3) 0.7949(2) 0.07975(14) 0.0565(10) Uani 1 1 d D . . C101 C 0.4982(4) 0.7641(2) 0.08736(16) 0.0631(12) Uani 1 1 d . . . C102 C 0.4218(5) 0.8689(2) 0.33019(13) 0.0694(14) Uani 1 1 d . . . C103 C 0.3396(3) 0.9054(2) 0.31640(14) 0.0637(12) Uani 1 1 d D . . C104 C 0.5454(3) 0.71277(19) 0.1757(2) 0.0661(12) Uani 1 1 d D . . C105 C 0.3721(4) 0.7285(2) 0.15418(18) 0.0593(11) Uani 1 1 d . . . C106 C 0.4129(3) 0.72061(17) 0.24847(16) 0.0599(11) Uani 1 1 d D . . C107 C 0.2595(3) 0.8188(3) 0.1344(2) 0.0708(14) Uani 1 1 d . . . C108 C 0.5922(4) 0.8653(2) 0.05665(15) 0.0678(14) Uani 1 1 d . . . C109 C 0.2669(3) 0.8691(3) 0.28940(17) 0.0721(14) Uani 1 1 d D . . C110 C 0.2873(3) 0.8003(2) 0.27987(18) 0.0658(12) Uani 1 1 d D . . C111 C 0.4112(4) 0.7976(2) 0.07436(15) 0.0617(11) Uani 1 1 d D . . C112 C 0.3807(4) 0.7655(2) 0.29329(16) 0.0824(17) Uani 1 1 d D . . C113 C 0.2659(3) 0.7752(3) 0.2298(2) 0.0685(13) Uani 1 1 d . . . C114 C 0.6803(4) 0.9501(3) 0.2408(2) 0.095(2) Uani 1 1 d D . . C115 C 0.6743(3) 0.8796(3) 0.2651(2) 0.112(3) Uani 1 1 d D . . C116 C 0.2258(4) 0.9156(3) 0.2505(2) 0.0850(17) Uani 1 1 d . . . C117 C 0.5057(6) 0.9017(2) 0.04407(14) 0.089(2) Uani 1 1 d . . . C118 C 0.5129(3) 0.7132(2) 0.2311(2) 0.0739(14) Uani 1 1 d D . . C119 C 0.5591(4) 1.0430(2) 0.2178(2) 0.141(4) Uani 1 1 d D . . C120 C 0.5550(5) 0.7909(4) 0.30052(18) 0.104(3) Uani 1 1 d . . . C121 C 0.3411(3) 0.9727(2) 0.29456(17) 0.0798(16) Uani 1 1 d D . . C122 C 0.2604(4) 0.8906(3) 0.1082(2) 0.094(2) Uani 1 1 d D . . C123 C 0.5952(6) 1.0422(2) 0.1627(2) 0.106(3) Uani 1 1 d . . . C124 C 0.3295(4) 0.7744(3) 0.1164(2) 0.0803(16) Uani 1 1 d . . . C125 C 0.4526(4) 1.05099(19) 0.2348(2) 0.090(2) Uani 1 1 d D . . C126 C 0.5863(5) 0.7484(3) 0.2581(3) 0.0889(18) Uani 1 1 d . . . C127 C 0.6637(4) 0.7693(3) 0.2192(2) 0.0779(16) Uani 1 1 d . . . C128 C 0.6003(5) 0.9959(3) 0.2582(2) 0.162(5) Uani 1 1 d D . . C129 C 0.6602(3) 0.7881(3) 0.12020(19) 0.0796(15) Uani 1 1 d D . . C130 C 0.5225(4) 0.9730(3) 0.30011(17) 0.0848(19) Uani 1 1 d D . . C131 C 0.4103(5) 0.8645(3) 0.05319(16) 0.092(2) Uani 1 1 d D . . C132 C 0.2230(3) 0.8223(3) 0.1905(2) 0.0727(14) Uani 1 1 d . . . C133 C 0.3783(6) 0.9778(3) 0.07322(17) 0.102(2) Uani 1 1 d D . . C134 C 0.7082(3) 0.8318(3) 0.2243(3) 0.0848(19) Uani 1 1 d D . . C135 C 0.5523(5) 1.0065(2) 0.08074(16) 0.116(3) Uani 1 1 d D . . C136 C 0.6725(5) 0.9934(3) 0.1444(2) 0.100(2) Uani 1 1 d . . . C137 C 0.2697(4) 0.9795(3) 0.2531(2) 0.0925(19) Uani 1 1 d D . . C138 C 0.5193(7) 1.0502(2) 0.1244(2) 0.111(3) Uani 1 1 d D . . C139 C 0.7162(4) 0.9448(4) 0.1848(2) 0.095(2) Uani 1 1 d . . . C140 C 0.5202(5) 0.9025(4) 0.32220(18) 0.103(3) Uani 1 1 d D . . C141 C 0.3351(5) 0.9146(3) 0.0701(2) 0.108(3) Uani 1 1 d D . . C142 C 0.4495(6) 0.7999(3) 0.31777(17) 0.127(3) Uani 1 1 d D . . C143 C 0.4296(4) 1.0068(2) 0.2856(2) 0.090(2) Uani 1 1 d D . . C144 C 0.5994(4) 0.8551(3) 0.30328(18) 0.123(3) Uani 1 1 d D . . C145 C 0.2039(3) 0.8925(4) 0.2005(2) 0.0864(18) Uani 1 1 d . . . C146 C 0.6443(4) 0.9689(3) 0.0926(2) 0.102(2) Uani 1 1 d D . . C147 C 0.2280(4) 0.9376(3) 0.1513(3) 0.092(2) Uani 1 1 d . . . C148 C 0.7329(3) 0.8760(4) 0.1741(3) 0.096(2) Uani 1 1 d . . . C149 C 0.6699(4) 0.9004(3) 0.0841(2) 0.0885(19) Uani 1 1 d . . . C150 C 0.2897(5) 1.0203(3) 0.2060(2) 0.101(2) Uani 1 1 d D . . C151 C 0.7089(3) 0.8529(3) 0.1219(3) 0.093(2) Uani 1 1 d . . . C152 C 0.2696(6) 0.9987(4) 0.1549(2) 0.113(3) Uani 1 1 d . . . N1S N 0.2526(3) 0.8787(3) 0.4696(3) 0.0521(18) Uani 0.44 1 d PD . . N2S N 0.7590(9) 0.3763(9) 0.2261(5) 0.082(6) Uani 0.22 1 d PD . . C1S C 0.45052(11) 0.87573(9) 0.46096(8) 0.0389(7) Uani 1 1 d G . . C2S C 0.50204(15) 0.93699(7) 0.45261(8) 0.0341(6) Uani 1 1 d G . . H2SA H 0.4660 0.9796 0.4530 0.041 Uiso 1 1 calc R . . C3S C 0.60630(15) 0.93594(9) 0.44365(8) 0.0499(9) Uani 1 1 d G . . H3SA H 0.6415 0.9778 0.4379 0.060 Uiso 1 1 calc R . . C4S C 0.65904(11) 0.87362(12) 0.44304(9) 0.0431(7) Uani 1 1 d G . . H4SA H 0.7303 0.8729 0.4369 0.052 Uiso 1 1 calc R . . C5S C 0.60752(15) 0.81235(9) 0.45139(9) 0.0487(8) Uani 1 1 d G . . H5SA H 0.6436 0.7698 0.4510 0.058 Uiso 1 1 calc R . . C6S C 0.50326(15) 0.81341(8) 0.46036(9) 0.0343(6) Uani 1 1 d G . . H6SA H 0.4681 0.7715 0.4661 0.041 Uiso 1 1 calc R . . C7S C 0.3415(3) 0.87674(17) 0.46997(13) 0.0430(8) Uani 1 1 d D . . H7SA H 0.3170 0.9234 0.4693 0.064 Uiso 0.56 1 d PR . . H7SB H 0.3144 0.8539 0.4417 0.064 Uiso 0.56 1 d PR . . H7SC H 0.3211 0.8535 0.5047 0.064 Uiso 0.56 1 d PR . . C8S C 0.99056(19) 0.95518(14) 0.29304(10) 0.0627(11) Uani 1 1 d G . . C9S C 1.04547(18) 0.96320(12) 0.33710(11) 0.0599(11) Uani 1 1 d G . . H9SA H 1.0658 1.0076 0.3442 0.072 Uiso 1 1 calc R . . C10S C 1.07059(18) 0.90628(16) 0.37072(9) 0.0583(11) Uani 1 1 d G . . H10A H 1.1081 0.9118 0.4008 0.070 Uiso 1 1 calc R . . C11S C 1.0408(2) 0.84135(13) 0.36028(11) 0.0725(13) Uani 1 1 d G . . H11A H 1.0580 0.8024 0.3833 0.087 Uiso 1 1 calc R . . C12S C 0.9859(2) 0.83333(13) 0.31622(13) 0.0831(17) Uani 1 1 d G . . H12A H 0.9656 0.7889 0.3091 0.100 Uiso 1 1 calc R . . C13S C 0.9608(2) 0.89024(17) 0.28259(10) 0.0687(13) Uani 1 1 d G . . H13A H 0.9232 0.8848 0.2525 0.082 Uiso 1 1 calc R . . C14S C 0.9672(4) 1.0167(3) 0.2566(2) 0.0812(15) Uani 1 1 d . . . H14A H 0.9363 1.0528 0.2786 0.122 Uiso 1 1 calc R . . H14B H 0.9204 1.0043 0.2309 0.122 Uiso 1 1 calc R . . H14C H 1.0293 1.0336 0.2364 0.122 Uiso 1 1 calc R . . C15S C 1.05546(19) 0.25297(14) 0.85572(10) 0.0576(10) Uani 1 1 d G . . C16S C 1.10737(18) 0.28343(11) 0.89342(11) 0.0502(9) Uani 1 1 d G . . H16A H 1.1357 0.3273 0.8845 0.060 Uiso 1 1 calc R . . C17S C 1.1178(2) 0.24965(16) 0.94419(10) 0.0822(17) Uani 1 1 d G . . H17A H 1.1532 0.2705 0.9700 0.099 Uiso 1 1 calc R . . C18S C 1.0762(3) 0.18541(16) 0.95727(12) 0.110(3) Uani 1 1 d G . . H18A H 1.0833 0.1623 0.9920 0.132 Uiso 1 1 calc R . . C19S C 1.0243(2) 0.15495(11) 0.91958(17) 0.102(2) Uani 1 1 d G . . H19A H 0.9960 0.1110 0.9285 0.122 Uiso 1 1 calc R . . C20S C 1.01394(19) 0.18873(15) 0.86880(15) 0.0748(15) Uani 1 1 d G . . H20A H 0.9785 0.1679 0.8430 0.090 Uiso 1 1 calc R . . C21S C 1.0453(3) 0.2885(3) 0.8022(2) 0.0764(14) Uani 1 1 d . . . H21A H 1.0377 0.3380 0.8059 0.115 Uiso 1 1 calc R . . H21B H 0.9859 0.2720 0.7871 0.115 Uiso 1 1 calc R . . H21C H 1.1054 0.2794 0.7777 0.115 Uiso 1 1 calc R . . C22S C 0.91024(15) 0.38371(13) 0.29004(11) 0.0529(9) Uani 1 1 d G . . C23S C 0.98592(18) 0.33353(11) 0.29174(12) 0.0582(10) Uani 1 1 d G . . H23A H 0.9815 0.2932 0.2730 0.070 Uiso 1 1 calc R . . C24S C 1.06808(16) 0.34240(13) 0.32085(12) 0.0622(11) Uani 1 1 d G . . H24A H 1.1198 0.3081 0.3220 0.075 Uiso 1 1 calc R . . C25S C 1.07455(17) 0.40144(14) 0.34827(10) 0.0594(10) Uani 1 1 d G . . H25A H 1.1307 0.4075 0.3682 0.071 Uiso 1 1 calc R . . C26S C 0.9989(2) 0.45162(11) 0.34657(10) 0.0626(11) Uani 1 1 d G . . H26A H 1.0033 0.4920 0.3653 0.075 Uiso 1 1 calc R . . C27S C 0.91672(18) 0.44276(11) 0.31746(11) 0.0564(10) Uani 1 1 d G . . H27A H 0.8650 0.4771 0.3163 0.068 Uiso 1 1 calc R . . C28S C 0.8220(3) 0.3748(2) 0.2581(2) 0.0691(13) Uani 1 1 d D . . H28A H 0.7773 0.4139 0.2614 0.104 Uiso 0.78 1 d PR . . H28B H 0.8445 0.3708 0.2204 0.104 Uiso 0.78 1 d PR . . H28C H 0.7873 0.3340 0.2724 0.104 Uiso 0.78 1 d PR . . C29S C 0.4713(3) 0.63007(18) 0.5864(3) 0.082(3) Uiso 0.50 1 d PGD A 1 C30S C 0.5251(5) 0.69016(17) 0.5849(3) 0.076(4) Uani 0.50 1 d PG A 1 H30A H 0.4912 0.7320 0.5933 0.091 Uiso 0.50 1 calc PR A 1 C31S C 0.6283(5) 0.6890(3) 0.5713(3) 0.078(3) Uani 0.50 1 d PG A 1 H31A H 0.6651 0.7301 0.5703 0.093 Uiso 0.50 1 calc PR A 1 C32S C 0.6779(3) 0.6278(4) 0.5590(3) 0.063(4) Uani 0.50 1 d PG A 1 H32A H 0.7485 0.6271 0.5497 0.076 Uiso 0.50 1 calc PR A 1 C33S C 0.6242(4) 0.5677(3) 0.5605(2) 0.085(3) Uiso 0.50 1 d PG A 1 H33A H 0.6580 0.5259 0.5522 0.103 Uiso 0.50 1 calc PR A 1 C34S C 0.5209(4) 0.56886(15) 0.5742(2) 0.047(3) Uani 0.50 1 d PG A 1 H34A H 0.4842 0.5278 0.5752 0.057 Uiso 0.50 1 calc PR A 1 C35S C 0.3652(4) 0.6180(7) 0.6013(5) 0.089(4) Uiso 0.50 1 d PD A 1 H35A H 0.3253 0.6570 0.5870 0.134 Uiso 0.50 1 calc PR A 1 H35B H 0.3524 0.6127 0.6411 0.134 Uiso 0.50 1 calc PR A 1 H35C H 0.3461 0.5760 0.5858 0.134 Uiso 0.50 1 calc PR A 1 C36S C 0.56044(19) 0.62307(17) 0.57550(16) 0.0267(11) Uani 0.50 1 d PGD B 2 C37S C 0.5099(2) 0.68516(13) 0.58359(15) 0.0191(13) Uani 0.50 1 d PGU B 2 H37A H 0.5468 0.7259 0.5841 0.023 Uiso 0.50 1 calc PR B 2 C38S C 0.4055(2) 0.68758(14) 0.59087(16) 0.0295(11) Uani 0.50 1 d PG B 2 H38A H 0.3710 0.7300 0.5964 0.035 Uiso 0.50 1 calc PR B 2 C39S C 0.35163(18) 0.6279(2) 0.59007(16) 0.041(2) Uani 0.50 1 d PG B 2 H39A H 0.2803 0.6296 0.5951 0.049 Uiso 0.50 1 calc PR B 2 C40S C 0.4021(3) 0.56582(15) 0.58199(18) 0.0375(14) Uani 0.50 1 d PG B 2 H40A H 0.3653 0.5250 0.5814 0.045 Uiso 0.50 1 calc PR B 2 C41S C 0.5065(3) 0.56340(13) 0.57470(19) 0.054(3) Uiso 0.50 1 d PGD B 2 H41A H 0.5411 0.5210 0.5692 0.064 Uiso 0.50 1 calc PR B 2 C42S C 0.6699(3) 0.6247(6) 0.5697(5) 0.076(5) Uiso 0.50 1 d PD B 2 H42A H 0.6935 0.6422 0.6023 0.115 Uiso 0.50 1 calc PR B 2 H42B H 0.6925 0.6548 0.5376 0.115 Uiso 0.50 1 calc PR B 2 H42C H 0.6974 0.5782 0.5654 0.115 Uiso 0.50 1 calc PR B 2 C43S C 1.0618(19) -0.0323(14) 0.8930(6) 0.086(7) Uiso 0.25 1 d PD C 1 C44S C 1.0296(7) -0.0204(7) 0.9492(5) 0.093(4) Uiso 0.50 1 d PD . 1 C45S C 0.9249(7) -0.0208(6) 0.9569(4) 0.071(2) Uiso 0.50 1 d PD D 1 C46S C 0.8980(7) 0.0005(4) 1.0088(4) 0.0561(19) Uiso 0.50 1 d PD . 1 C47S C 0.9235(5) -0.0017(4) 0.9824(3) 0.0425(15) Uiso 0.50 1 d PD . 2 C48S C 0.8945(9) 0.0214(6) 1.0334(4) 0.035(2) Uiso 0.25 1 d PD . 2 C49S C 0.9622(11) -0.0289(13) 0.9341(6) 0.089(7) Uiso 0.25 1 d PD E 2 C50S C 1.0643(10) -0.0298(8) 0.9169(5) 0.098(4) Uiso 0.50 1 d PD . 2 C51S C 1.0269(5) -0.0047(6) 0.9689(4) 0.031(2) Uiso 0.25 1 d PD . 2 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 Zn1 0.01686(13) 0.01406(12) 0.01763(13) -0.00153(9) 0.00051(9) -0.00005(9) Zn2 0.01422(12) 0.01396(12) 0.01312(12) -0.00047(9) -0.00161(9) -0.00033(9) N1 0.0171(9) 0.0171(9) 0.0205(9) -0.0019(7) 0.0002(7) 0.0001(7) N2 0.0182(9) 0.0161(9) 0.0199(9) -0.0015(7) 0.0010(7) -0.0007(7) N3 0.0187(9) 0.0169(9) 0.0181(9) -0.0016(7) 0.0012(7) 0.0000(7) N4 0.0188(9) 0.0169(9) 0.0181(9) -0.0013(7) 0.0000(7) 0.0001(7) N5 0.0222(10) 0.0158(9) 0.0179(9) -0.0010(7) -0.0015(7) -0.0005(7) N6 0.0184(9) 0.0165(9) 0.0158(9) 0.0002(7) -0.0024(7) -0.0001(7) N7 0.0155(9) 0.0154(9) 0.0154(8) -0.0007(7) -0.0015(7) -0.0001(7) N8 0.0151(9) 0.0187(9) 0.0159(9) -0.0007(7) -0.0020(7) -0.0007(7) N9 0.0160(9) 0.0167(9) 0.0149(8) -0.0005(7) -0.0004(7) -0.0001(7) N10 0.0161(9) 0.0156(9) 0.0139(8) -0.0008(6) -0.0011(7) 0.0000(7) C1 0.0181(10) 0.0170(10) 0.0234(11) 0.0000(8) -0.0017(9) 0.0011(8) C2 0.0173(11) 0.0258(12) 0.0279(12) -0.0021(9) -0.0018(9) 0.0006(9) C3 0.0183(11) 0.0248(12) 0.0265(12) -0.0029(9) 0.0013(9) 0.0016(9) C4 0.0180(10) 0.0164(10) 0.0232(11) -0.0033(8) 0.0015(8) 0.0020(8) C5 0.0193(11) 0.0181(11) 0.0220(11) -0.0039(8) 0.0024(9) 0.0009(8) C6 0.0224(11) 0.0179(11) 0.0194(11) -0.0036(8) 0.0010(9) 0.0010(8) C7 0.0252(12) 0.0338(14) 0.0233(12) -0.0108(10) -0.0007(10) 0.0012(10) C8 0.0229(12) 0.0327(13) 0.0229(12) -0.0101(10) -0.0014(9) 0.0009(10) C9 0.0208(11) 0.0174(10) 0.0195(11) -0.0021(8) -0.0007(8) -0.0015(8) C10 0.0188(11) 0.0186(11) 0.0211(11) -0.0003(8) -0.0005(8) -0.0024(8) C11 0.0178(10) 0.0179(10) 0.0217(11) -0.0003(8) 0.0010(8) -0.0017(8) C12 0.0185(11) 0.0314(13) 0.0250(12) -0.0039(10) 0.0014(9) -0.0009(9) C13 0.0195(11) 0.0317(13) 0.0263(12) -0.0059(10) 0.0031(9) 0.0011(9) C14 0.0194(11) 0.0175(10) 0.0208(11) -0.0002(8) 0.0025(8) -0.0003(8) C15 0.0221(11) 0.0165(10) 0.0192(11) -0.0009(8) 0.0030(8) 0.0002(8) C16 0.0230(11) 0.0163(10) 0.0189(11) -0.0005(8) 0.0015(9) -0.0004(8) C17 0.0259(12) 0.0247(12) 0.0190(11) -0.0026(9) -0.0009(9) 0.0002(9) C18 0.0256(12) 0.0255(12) 0.0202(11) -0.0032(9) -0.0031(9) -0.0002(9) C19 0.0218(11) 0.0187(11) 0.0197(11) -0.0003(8) -0.0017(9) 0.0003(8) C20 0.0214(11) 0.0184(11) 0.0212(11) -0.0003(8) -0.0035(9) 0.0002(8) C21 0.0194(11) 0.0285(13) 0.0239(12) -0.0095(9) 0.0024(9) -0.0012(9) C22 0.0470(18) 0.0383(16) 0.0301(15) -0.0028(12) 0.0124(13) 0.0080(13) C23 0.053(2) 0.057(2) 0.0285(15) -0.0026(14) 0.0129(14) 0.0034(16) C24 0.0270(14) 0.065(2) 0.0302(15) -0.0251(14) 0.0056(11) -0.0026(13) C25 0.0195(12) 0.0448(17) 0.0465(17) -0.0278(14) -0.0007(11) 0.0014(11) C26 0.0214(12) 0.0304(13) 0.0352(14) -0.0132(11) -0.0004(10) 0.0003(10) C27 0.0182(11) 0.0244(12) 0.0216(11) -0.0065(9) 0.0003(9) -0.0013(9) C28 0.0242(12) 0.0289(13) 0.0321(14) -0.0031(10) 0.0008(10) -0.0047(10) C29 0.0231(13) 0.0359(15) 0.0416(16) -0.0114(12) 0.0012(11) -0.0096(11) C30 0.0203(12) 0.0469(17) 0.0325(14) -0.0181(12) -0.0026(10) -0.0021(11) C31 0.0222(12) 0.0432(16) 0.0218(12) -0.0061(11) -0.0025(9) 0.0016(11) C32 0.0186(11) 0.0320(13) 0.0213(11) -0.0043(9) 0.0006(9) -0.0025(9) C33 0.0197(11) 0.0271(12) 0.0177(11) -0.0026(9) 0.0014(8) 0.0009(9) C34 0.0328(14) 0.0268(13) 0.0278(13) -0.0048(10) 0.0078(11) -0.0011(10) C35 0.0354(15) 0.0319(14) 0.0324(14) -0.0111(11) 0.0067(12) 0.0038(11) C36 0.0251(13) 0.0459(16) 0.0206(12) -0.0069(11) 0.0025(10) 0.0031(11) C37 0.0326(14) 0.0388(16) 0.0278(14) 0.0007(11) 0.0095(11) -0.0022(12) C38 0.0320(14) 0.0278(13) 0.0266(13) -0.0022(10) 0.0063(10) -0.0023(10) C39 0.0205(11) 0.0274(12) 0.0212(11) -0.0031(9) -0.0022(9) 0.0002(9) C40 0.053(2) 0.0316(16) 0.064(2) 0.0077(15) -0.0367(18) -0.0088(14) C41 0.054(2) 0.0375(18) 0.071(3) 0.0021(16) -0.0324(19) -0.0123(15) C42 0.0251(13) 0.0489(18) 0.0349(15) -0.0116(13) -0.0091(11) 0.0006(12) C43 0.0431(19) 0.0466(19) 0.061(2) -0.0007(16) -0.0316(17) 0.0065(15) C44 0.0421(17) 0.0294(15) 0.062(2) 0.0007(14) -0.0278(16) 0.0004(13) C45 0.0187(12) 0.0175(11) 0.0533(17) -0.0053(11) -0.0063(11) -0.0005(9) C46 0.0179(11) 0.0183(12) 0.0507(17) -0.0064(11) -0.0029(11) 0.0022(9) C47 0.0170(11) 0.0189(12) 0.0472(16) -0.0056(10) 0.0030(10) -0.0030(9) C48 0.0189(11) 0.0177(11) 0.0447(15) -0.0047(10) 0.0069(10) 0.0000(9) C49 0.0159(10) 0.0178(10) 0.0165(10) -0.0018(8) -0.0020(8) -0.0003(8) C50 0.0160(10) 0.0304(13) 0.0196(11) -0.0016(9) -0.0029(8) -0.0007(9) C51 0.0174(11) 0.0295(12) 0.0188(11) -0.0001(9) -0.0007(8) -0.0016(9) C52 0.0156(10) 0.0177(10) 0.0172(10) -0.0008(8) -0.0008(8) -0.0010(8) C53 0.0168(10) 0.0182(10) 0.0147(10) -0.0003(8) 0.0005(8) -0.0016(8) C54 0.0184(10) 0.0197(10) 0.0139(10) -0.0005(8) -0.0024(8) -0.0016(8) C55 0.0221(11) 0.0310(13) 0.0146(10) -0.0001(9) -0.0031(8) -0.0017(9) C56 0.0222(11) 0.0336(13) 0.0153(10) 0.0011(9) -0.0042(9) -0.0010(10) C57 0.0182(10) 0.0201(11) 0.0164(10) 0.0006(8) -0.0034(8) -0.0013(8) C58 0.0160(10) 0.0195(11) 0.0180(10) -0.0011(8) -0.0041(8) 0.0000(8) C59 0.0152(10) 0.0189(10) 0.0174(10) -0.0026(8) -0.0018(8) 0.0005(8) C60 0.0160(11) 0.0324(13) 0.0216(11) 0.0002(9) -0.0013(9) -0.0007(9) C61 0.0169(11) 0.0314(13) 0.0208(11) 0.0010(9) 0.0012(9) -0.0013(9) C62 0.0169(10) 0.0179(10) 0.0168(10) -0.0009(8) 0.0007(8) -0.0001(8) C63 0.0185(10) 0.0181(10) 0.0153(10) -0.0007(8) 0.0018(8) 0.0005(8) C64 0.0197(10) 0.0169(10) 0.0141(10) -0.0009(8) -0.0001(8) 0.0011(8) C65 0.0230(11) 0.0241(11) 0.0141(10) 0.0009(8) -0.0013(8) 0.0004(9) C66 0.0222(11) 0.0247(11) 0.0136(10) 0.0001(8) -0.0036(8) 0.0014(9) C67 0.0196(10) 0.0158(10) 0.0143(10) -0.0014(8) -0.0035(8) -0.0001(8) C68 0.0182(10) 0.0172(10) 0.0167(10) -0.0011(8) -0.0047(8) 0.0008(8) C69 0.0161(10) 0.0263(12) 0.0142(10) -0.0002(8) -0.0021(8) -0.0035(8) C70 0.0246(12) 0.0253(12) 0.0183(11) -0.0011(9) -0.0004(9) -0.0024(9) C71 0.0316(13) 0.0294(13) 0.0180(11) 0.0028(9) 0.0008(10) -0.0079(10) C72 0.0229(12) 0.0382(14) 0.0171(11) -0.0027(10) 0.0016(9) -0.0084(10) C73 0.0174(11) 0.0347(13) 0.0195(11) -0.0062(9) -0.0018(9) 0.0000(9) C74 0.0192(11) 0.0268(12) 0.0179(11) -0.0007(9) -0.0022(8) -0.0015(9) C75 0.0161(10) 0.0277(12) 0.0163(10) -0.0011(8) -0.0040(8) 0.0008(9) C76 0.0308(14) 0.0306(14) 0.0333(14) -0.0025(11) -0.0136(11) 0.0019(11) C77 0.0369(16) 0.0379(16) 0.0387(16) -0.0032(12) -0.0185(13) 0.0110(12) C78 0.0227(12) 0.0500(17) 0.0274(13) -0.0038(12) -0.0110(10) 0.0071(11) C79 0.0226(13) 0.0458(17) 0.0320(14) -0.0052(12) -0.0097(11) -0.0051(11) C80 0.0237(12) 0.0318(14) 0.0276(13) -0.0016(10) -0.0075(10) -0.0028(10) C81 0.0178(10) 0.0270(12) 0.0150(10) 0.0007(8) -0.0010(8) 0.0006(9) C82 0.0243(12) 0.0277(13) 0.0216(11) 0.0011(9) 0.0039(9) -0.0004(9) C83 0.0252(13) 0.0355(14) 0.0239(12) 0.0082(10) 0.0006(10) -0.0034(10) C84 0.0181(11) 0.0511(17) 0.0151(11) 0.0034(10) 0.0000(9) -0.0025(11) C85 0.0223(12) 0.0449(16) 0.0202(12) -0.0059(11) 0.0018(9) 0.0066(11) C86 0.0217(11) 0.0294(13) 0.0217(11) -0.0024(9) 0.0010(9) 0.0033(9) C87 0.0162(10) 0.0262(12) 0.0140(10) -0.0014(8) -0.0037(8) 0.0003(8) C88 0.0207(11) 0.0293(13) 0.0227(11) -0.0050(9) -0.0032(9) -0.0016(9) C89 0.0188(11) 0.0452(16) 0.0244(12) -0.0113(11) -0.0049(9) -0.0041(10) C90 0.0209(12) 0.0520(17) 0.0200(12) -0.0009(11) -0.0069(9) 0.0046(11) C91 0.0256(13) 0.0356(14) 0.0267(13) 0.0060(11) -0.0066(10) 0.0047(11) C92 0.0213(11) 0.0275(12) 0.0239(12) 0.0009(9) -0.0065(9) 0.0013(9) C93 0.067(3) 0.072(3) 0.084(3) -0.029(3) -0.021(2) 0.046(2) C94 0.184(8) 0.024(2) 0.141(7) -0.026(3) 0.000(6) 0.028(3) C95 0.293(12) 0.022(2) 0.091(5) 0.019(3) 0.029(6) 0.051(4) C96 0.357(14) 0.065(4) 0.031(2) 0.023(2) 0.033(5) 0.027(6) C97 0.236(10) 0.047(3) 0.116(6) 0.012(4) -0.079(7) 0.059(5) C98 0.062(2) 0.0381(19) 0.067(3) -0.0032(17) 0.013(2) -0.0266(17) C99 0.087(3) 0.0234(15) 0.057(2) -0.0167(15) 0.020(2) -0.0101(17) C100 0.070(3) 0.061(2) 0.0389(19) -0.0273(17) 0.0094(18) 0.011(2) C101 0.107(4) 0.044(2) 0.0381(19) -0.0220(16) 0.011(2) -0.012(2) C102 0.127(5) 0.068(3) 0.0118(14) -0.0045(15) -0.0003(19) -0.003(3) C103 0.088(3) 0.070(3) 0.0288(17) -0.0144(17) 0.0265(19) -0.009(2) C104 0.076(3) 0.0260(17) 0.097(4) -0.0121(19) -0.010(3) 0.0145(18) C105 0.078(3) 0.043(2) 0.064(2) -0.0177(18) -0.022(2) -0.0243(19) C106 0.106(4) 0.0237(16) 0.047(2) 0.0102(14) 0.000(2) -0.0169(19) C107 0.043(2) 0.086(3) 0.093(4) -0.046(3) -0.026(2) 0.002(2) C108 0.095(3) 0.071(3) 0.0337(18) -0.0247(19) 0.039(2) -0.036(3) C109 0.053(2) 0.107(4) 0.051(2) -0.019(3) 0.033(2) -0.012(3) C110 0.066(3) 0.070(3) 0.056(2) 0.001(2) 0.026(2) -0.023(2) C111 0.075(3) 0.080(3) 0.0356(19) -0.030(2) -0.0130(19) -0.002(2) C112 0.147(5) 0.062(3) 0.033(2) 0.0202(19) 0.011(3) -0.035(3) C113 0.058(3) 0.076(3) 0.069(3) -0.010(2) 0.018(2) -0.039(2) C114 0.051(3) 0.140(6) 0.104(4) -0.075(4) -0.005(3) -0.034(3) C115 0.057(3) 0.193(8) 0.093(5) 0.003(5) -0.050(3) -0.043(4) C116 0.051(3) 0.107(4) 0.097(4) -0.049(4) 0.021(3) 0.017(3) C117 0.194(7) 0.053(3) 0.0138(15) 0.0056(15) 0.009(2) 0.026(3) C118 0.115(4) 0.0258(18) 0.078(3) 0.0162(19) -0.013(3) 0.014(2) C119 0.283(11) 0.070(4) 0.070(4) -0.033(3) 0.036(5) -0.122(5) C120 0.112(5) 0.156(6) 0.031(2) 0.036(3) -0.005(3) 0.073(5) C121 0.120(4) 0.067(3) 0.050(2) -0.034(2) 0.025(3) 0.011(3) C122 0.085(4) 0.141(6) 0.063(3) -0.021(3) -0.052(3) 0.042(4) C123 0.191(7) 0.046(3) 0.076(3) -0.020(3) 0.045(4) -0.076(4) C124 0.076(3) 0.079(3) 0.097(4) -0.041(3) -0.035(3) -0.010(3) C125 0.165(6) 0.0267(19) 0.072(3) -0.031(2) 0.047(4) -0.029(3) C126 0.092(4) 0.074(3) 0.099(4) 0.030(3) -0.042(4) 0.031(3) C127 0.064(3) 0.088(4) 0.087(4) -0.019(3) -0.042(3) 0.043(3) C128 0.172(8) 0.220(10) 0.111(6) -0.102(7) 0.015(5) -0.147(8) C129 0.064(3) 0.086(4) 0.086(4) -0.027(3) 0.020(3) 0.027(3) C130 0.099(4) 0.117(5) 0.046(2) -0.054(3) 0.004(3) -0.050(4) C131 0.115(5) 0.136(5) 0.033(2) -0.039(3) -0.039(3) 0.060(4) C132 0.0277(18) 0.117(4) 0.076(3) -0.025(3) -0.0014(18) -0.012(2) C133 0.160(6) 0.102(5) 0.036(2) 0.030(3) -0.012(3) 0.062(5) C134 0.038(2) 0.103(4) 0.126(5) -0.053(4) -0.040(3) 0.020(2) C135 0.252(10) 0.056(3) 0.036(2) 0.023(2) 0.007(4) -0.068(5) C136 0.116(5) 0.099(4) 0.083(4) -0.024(3) 0.040(4) -0.087(4) C137 0.089(4) 0.099(4) 0.087(4) -0.036(3) 0.010(3) 0.057(4) C138 0.217(9) 0.021(2) 0.081(4) 0.017(2) 0.044(5) -0.017(3) C139 0.067(3) 0.139(6) 0.084(4) -0.035(4) 0.015(3) -0.075(4) C140 0.116(5) 0.169(7) 0.034(2) -0.057(3) -0.043(3) 0.060(5) C141 0.156(7) 0.114(5) 0.058(3) -0.003(3) -0.063(4) 0.064(5) C142 0.283(11) 0.071(4) 0.0215(19) 0.015(2) 0.001(4) -0.002(5) C143 0.157(6) 0.054(3) 0.061(3) -0.044(2) 0.029(3) -0.028(3) C144 0.199(9) 0.103(5) 0.087(5) -0.016(4) -0.117(6) 0.005(5) C145 0.029(2) 0.142(5) 0.095(4) -0.047(4) -0.015(2) 0.024(3) C146 0.148(6) 0.067(3) 0.080(4) -0.003(3) 0.070(4) -0.056(4) C147 0.077(3) 0.100(4) 0.109(5) -0.035(4) -0.048(3) 0.065(3) C148 0.027(2) 0.138(6) 0.129(5) -0.062(5) 0.011(2) -0.021(3) C149 0.087(4) 0.093(4) 0.077(3) -0.025(3) 0.060(3) -0.038(3) C150 0.114(5) 0.072(4) 0.120(5) -0.042(4) -0.021(4) 0.068(4) C151 0.040(2) 0.110(5) 0.128(5) -0.062(4) 0.046(3) -0.022(3) C152 0.152(6) 0.110(5) 0.074(4) -0.002(4) -0.021(4) 0.105(5) N1S 0.077(5) 0.036(3) 0.041(4) -0.002(3) 0.005(3) 0.005(3) N2S 0.052(10) 0.054(10) 0.127(18) 0.009(10) 0.036(11) 0.014(8) C1S 0.057(2) 0.0363(16) 0.0254(14) -0.0014(11) -0.0127(13) -0.0030(14) C2S 0.0568(19) 0.0269(13) 0.0196(12) -0.0003(10) -0.0084(12) -0.0038(12) C3S 0.072(2) 0.055(2) 0.0248(15) 0.0006(14) -0.0077(15) -0.0264(18) C4S 0.0447(18) 0.060(2) 0.0256(14) -0.0059(14) -0.0054(13) -0.0063(15) C5S 0.060(2) 0.050(2) 0.0370(17) -0.0057(15) -0.0112(16) 0.0060(17) C6S 0.0489(17) 0.0259(13) 0.0293(14) -0.0016(11) -0.0103(12) -0.0025(12) C7S 0.062(2) 0.0361(16) 0.0334(16) -0.0047(12) -0.0177(15) -0.0016(15) C8S 0.0343(18) 0.090(3) 0.064(3) -0.026(2) 0.0105(17) -0.0066(19) C9S 0.0328(17) 0.084(3) 0.066(3) -0.040(2) 0.0093(17) -0.0015(18) C10S 0.0333(17) 0.098(3) 0.044(2) -0.030(2) 0.0122(15) -0.0004(19) C11S 0.059(3) 0.093(4) 0.062(3) -0.012(2) 0.019(2) -0.009(2) C12S 0.078(3) 0.099(4) 0.075(3) -0.035(3) 0.012(3) -0.039(3) C13S 0.053(2) 0.094(4) 0.062(3) -0.027(2) 0.009(2) -0.032(2) C14S 0.047(2) 0.112(4) 0.081(3) -0.005(3) 0.009(2) 0.009(3) C15S 0.0344(18) 0.059(2) 0.078(3) -0.014(2) 0.0060(18) 0.0112(16) C16S 0.0401(18) 0.0367(18) 0.073(3) -0.0035(17) -0.0052(17) 0.0084(14) C17S 0.064(3) 0.065(3) 0.103(4) 0.021(3) 0.040(3) 0.035(2) C18S 0.102(5) 0.089(4) 0.115(5) 0.031(4) 0.074(4) 0.053(4) C19S 0.076(4) 0.081(4) 0.128(6) 0.016(4) 0.064(4) 0.025(3) C20S 0.038(2) 0.062(3) 0.125(5) -0.039(3) 0.014(2) 0.0051(18) C21S 0.047(2) 0.079(3) 0.103(4) -0.018(3) 0.007(2) -0.005(2) C22S 0.0423(19) 0.0404(19) 0.071(3) 0.0110(17) 0.0105(17) 0.0007(15) C23S 0.0361(18) 0.048(2) 0.089(3) -0.006(2) -0.0029(19) 0.0056(15) C24S 0.0360(19) 0.067(3) 0.080(3) 0.000(2) 0.0044(19) 0.0050(18) C25S 0.049(2) 0.074(3) 0.050(2) 0.012(2) 0.0099(17) -0.013(2) C26S 0.082(3) 0.052(2) 0.050(2) 0.0074(18) 0.013(2) -0.013(2) C27S 0.059(2) 0.044(2) 0.059(2) 0.0128(17) 0.0113(19) 0.0069(17) C28S 0.050(2) 0.055(3) 0.096(4) 0.022(2) 0.001(2) 0.0049(19) C30S 0.116(10) 0.066(8) 0.050(7) -0.002(6) -0.024(7) -0.018(7) C31S 0.094(8) 0.081(7) 0.062(6) -0.007(5) -0.015(5) -0.026(6) C32S 0.038(4) 0.115(10) 0.037(5) -0.006(5) -0.017(3) 0.020(5) C34S 0.097(7) 0.022(3) 0.026(3) 0.011(2) -0.031(4) 0.001(3) C36S 0.026(2) 0.041(3) 0.012(2) 0.0046(19) -0.0055(18) 0.006(2) C37S 0.026(2) 0.015(2) 0.018(2) -0.0055(19) -0.0031(18) -0.0088(18) C38S 0.039(3) 0.030(3) 0.020(2) -0.0066(19) -0.006(2) 0.011(2) C39S 0.017(3) 0.081(6) 0.024(3) 0.002(3) -0.002(2) -0.009(3) C40S 0.055(4) 0.030(3) 0.029(3) 0.016(2) -0.017(3) -0.016(3) _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 Zn1 N4 2.0446(19) . ? Zn1 N3 2.064(2) . ? Zn1 N1 2.0711(19) . ? Zn1 N2 2.076(2) . ? Zn1 N5 2.2106(19) . ? Zn2 N10 2.0603(18) . ? Zn2 N8 2.0629(19) . ? Zn2 N9 2.0630(19) . ? Zn2 N7 2.0704(19) . ? Zn2 N6 2.1787(19) . ? N1 C1 1.375(3) . ? N1 C4 1.375(3) . ? N2 C9 1.365(3) . ? N2 C6 1.372(3) . ? N3 C11 1.370(3) . ? N3 C14 1.371(3) . ? N4 C19 1.375(3) . ? N4 C16 1.375(3) . ? N5 C45 1.326(3) . ? N5 C48 1.328(3) . ? N6 C46 1.328(3) . ? N6 C47 1.328(3) . ? N7 C52 1.368(3) . ? N7 C49 1.372(3) . ? N8 C54 1.369(3) . ? N8 C57 1.372(3) . ? N9 C59 1.370(3) . ? N9 C62 1.379(3) . ? N10 C67 1.373(3) . ? N10 C64 1.375(3) . ? C1 C20 1.404(3) . ? C1 C2 1.444(3) . ? C2 C3 1.362(4) . ? C3 C4 1.444(3) . ? C4 C5 1.406(3) . ? C5 C6 1.405(3) . ? C5 C21 1.498(3) . ? C6 C7 1.448(3) . ? C7 C8 1.352(4) . ? C8 C9 1.450(3) . ? C9 C10 1.405(3) . ? C10 C11 1.408(3) . ? C10 C27 1.495(3) . ? C11 C12 1.444(3) . ? C12 C13 1.358(4) . ? C13 C14 1.445(3) . ? C14 C15 1.399(3) . ? C15 C16 1.404(3) . ? C15 C33 1.498(3) . ? C16 C17 1.443(3) . ? C17 C18 1.356(4) . ? C18 C19 1.443(3) . ? C19 C20 1.402(3) . ? C20 C39 1.501(3) . ? C21 C26 1.388(4) . ? C21 C22 1.388(4) . ? C22 C23 1.397(4) . ? C23 C24 1.375(5) . ? C24 C25 1.376(5) . ? C25 C26 1.397(4) . ? C27 C28 1.395(4) . ? C27 C32 1.395(4) . ? C28 C29 1.392(4) . ? C29 C30 1.380(4) . ? C30 C31 1.386(4) . ? C31 C32 1.388(4) . ? C33 C34 1.390(4) . ? C33 C38 1.395(4) . ? C34 C35 1.396(4) . ? C35 C36 1.380(4) . ? C36 C37 1.383(4) . ? C37 C38 1.392(4) . ? C39 C40 1.373(4) . ? C39 C44 1.377(4) . ? C40 C41 1.397(4) . ? C41 C42 1.361(5) . ? C42 C43 1.353(5) . ? C43 C44 1.393(4) . ? C45 C46 1.383(3) . ? C47 C48 1.388(3) . ? C49 C68 1.404(3) . ? C49 C50 1.444(3) . ? C50 C51 1.358(3) . ? C51 C52 1.452(3) . ? C52 C53 1.404(3) . ? C53 C54 1.404(3) . ? C53 C69 1.499(3) . ? C54 C55 1.450(3) . ? C55 C56 1.355(3) . ? C56 C57 1.448(3) . ? C57 C58 1.398(3) . ? C58 C59 1.407(3) . ? C58 C75 1.498(3) . ? C59 C60 1.443(3) . ? C60 C61 1.364(3) . ? C61 C62 1.439(3) . ? C62 C63 1.404(3) . ? C63 C64 1.402(3) . ? C63 C81 1.502(3) . ? C64 C65 1.448(3) . ? C65 C66 1.351(3) . ? C66 C67 1.447(3) . ? C67 C68 1.404(3) . ? C68 C87 1.496(3) . ? C69 C74 1.394(3) . ? C69 C70 1.395(3) . ? C70 C71 1.392(3) . ? C71 C72 1.388(4) . ? C72 C73 1.388(4) . ? C73 C74 1.390(3) . ? C75 C80 1.390(3) . ? C75 C76 1.396(4) . ? C76 C77 1.391(4) . ? C77 C78 1.387(4) . ? C78 C79 1.369(4) . ? C79 C80 1.396(4) . ? C81 C82 1.392(4) . ? C81 C86 1.392(3) . ? C82 C83 1.390(3) . ? C83 C84 1.383(4) . ? C84 C85 1.384(4) . ? C85 C86 1.391(4) . ? C87 C92 1.390(3) . ? C87 C88 1.394(3) . ? C88 C89 1.394(4) . ? C89 C90 1.383(4) . ? C90 C91 1.381(4) . ? C91 C92 1.397(3) . ? C93 C129 1.327(7) . ? C93 C127 1.427(7) . ? C93 C104 1.506(7) . ? C94 C125 1.374(3) . ? C94 C95 1.392(10) . ? C94 C150 1.492(10) . ? C95 C138 1.402(12) . ? C95 C97 1.431(13) . ? C96 C135 1.375(3) . ? C96 C117 1.391(8) . ? C96 C133 1.477(10) . ? C97 C133 1.376(3) . ? C97 C152 1.396(11) . ? C98 C106 1.391(6) . ? C98 C113 1.402(7) . ? C98 C105 1.435(6) . ? C99 C104 1.368(3) . ? C99 C105 1.432(6) . ? C99 C101 1.467(6) . ? C100 C101 1.336(6) . ? C100 C108 1.450(6) . ? C100 C129 1.461(3) . ? C101 C111 1.370(7) . ? C102 C103 1.350(7) . ? C102 C142 1.436(8) . ? C102 C140 1.476(9) . ? C103 C121 1.382(7) . ? C103 C109 1.458(3) . ? C104 C118 1.397(7) . ? C105 C124 1.395(7) . ? C106 C118 1.372(3) . ? C106 C112 1.488(6) . ? C107 C124 1.327(7) . ? C107 C132 1.431(7) . ? C107 C122 1.500(9) . ? C108 C117 1.387(8) . ? C108 C149 1.501(8) . ? C109 C110 1.397(7) . ? C109 C116 1.411(8) . ? C110 C113 1.421(7) . ? C110 C112 1.458(3) . ? C111 C131 1.372(3) . ? C111 C124 1.489(7) . ? C112 C142 1.366(3) . ? C113 C132 1.434(8) . ? C114 C128 1.430(9) . ? C114 C139 1.432(8) . ? C114 C115 1.463(3) . ? C115 C144 1.379(3) . ? C115 C134 1.458(3) . ? C116 C137 1.403(8) . ? C116 C145 1.407(8) . ? C117 C131 1.476(9) . ? C118 C126 1.453(8) . ? C119 C123 1.401(8) . ? C119 C128 1.444(3) . ? C119 C125 1.453(3) . ? C120 C126 1.410(9) . ? C120 C144 1.413(10) . ? C120 C142 1.444(9) . ? C121 C143 1.367(3) . ? C121 C137 1.460(3) . ? C122 C141 1.374(3) . ? C122 C147 1.485(8) . ? C123 C136 1.450(10) . ? C123 C138 1.450(11) . ? C125 C143 1.481(7) . ? C126 C127 1.391(8) . ? C127 C134 1.393(8) . ? C128 C130 1.452(3) . ? C129 C151 1.445(8) . ? C130 C140 1.443(9) . ? C130 C143 1.452(9) . ? C131 C141 1.438(8) . ? C132 C145 1.424(8) . ? C133 C141 1.388(10) . ? C134 C148 1.473(9) . ? C135 C138 1.454(3) . ? C135 C146 1.457(3) . ? C136 C139 1.477(10) . ? C136 C146 1.483(8) . ? C137 C150 1.371(3) . ? C139 C148 1.398(9) . ? C140 C144 1.453(3) . ? C145 C147 1.461(9) . ? C146 C149 1.397(8) . ? C147 C152 1.344(11) . ? C148 C151 1.466(9) . ? C149 C151 1.392(9) . ? C150 C152 1.411(9) . ? N1S C7S 1.189(3) . ? N2S C28S 1.206(3) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.453(4) . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? C8S C9S 1.3900 . ? C8S C13S 1.3900 . ? C8S C14S 1.491(6) . ? C9S C10S 1.3900 . ? C10S C11S 1.3900 . ? C11S C12S 1.3900 . ? C12S C13S 1.3900 . ? C15S C16S 1.3900 . ? C15S C20S 1.3900 . ? C15S C21S 1.464(6) . ? C16S C17S 1.3900 . ? C17S C18S 1.3900 . ? C18S C19S 1.3900 . ? C19S C20S 1.3900 . ? C22S C23S 1.3900 . ? C22S C27S 1.3900 . ? C22S C28S 1.501(6) . ? C23S C24S 1.3900 . ? C24S C25S 1.3900 . ? C25S C26S 1.3900 . ? C26S C27S 1.3900 . ? C29S C30S 1.3900 . ? C29S C34S 1.3900 . ? C29S C35S 1.453(3) . ? C30S C31S 1.3900 . ? C31S C32S 1.3900 . ? C32S C33S 1.3900 . ? C33S C34S 1.3900 . ? C36S C37S 1.3900 . ? C36S C41S 1.3900 . ? C36S C42S 1.458(3) . ? C37S C38S 1.3900 . ? C38S C39S 1.3900 . ? C39S C40S 1.3900 . ? C40S C41S 1.3900 . ? C43S C44S 1.448(3) . ? C44S C45S 1.394(3) . ? C44S C46S 1.561(15) 2_757 ? C45S C46S 1.392(3) . ? C46S C44S 1.561(15) 2_757 ? C47S C48S 1.389(3) . ? C47S C51S 1.391(3) . ? C47S C49S 1.391(3) . ? C47S C51S 1.444(14) 2_757 ? C48S C51S 1.089(15) 2_757 ? C48S C50S 1.413(17) 2_757 ? C49S C50S 1.390(3) . ? C49S C51S 1.39(2) . ? C50S C48S 1.413(17) 2_757 ? C50S C51S 1.448(3) . ? C51S C48S 1.089(15) 2_757 ? C51S C47S 1.444(14) 2_757 ? C51S C51S 1.66(2) 2_757 ? 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 N4 Zn1 N3 89.42(8) . . ? N4 Zn1 N1 89.25(8) . . ? N3 Zn1 N1 167.26(8) . . ? N4 Zn1 N2 164.42(8) . . ? N3 Zn1 N2 89.06(8) . . ? N1 Zn1 N2 88.83(8) . . ? N4 Zn1 N5 108.27(7) . . ? N3 Zn1 N5 96.48(8) . . ? N1 Zn1 N5 95.97(8) . . ? N2 Zn1 N5 87.30(7) . . ? N10 Zn2 N8 164.98(7) . . ? N10 Zn2 N9 88.99(7) . . ? N8 Zn2 N9 89.38(7) . . ? N10 Zn2 N7 89.02(7) . . ? N8 Zn2 N7 88.91(7) . . ? N9 Zn2 N7 165.78(7) . . ? N10 Zn2 N6 96.65(7) . . ? N8 Zn2 N6 98.37(7) . . ? N9 Zn2 N6 97.91(7) . . ? N7 Zn2 N6 96.30(7) . . ? C1 N1 C4 106.61(19) . . ? C1 N1 Zn1 126.53(16) . . ? C4 N1 Zn1 126.82(16) . . ? C9 N2 C6 106.84(19) . . ? C9 N2 Zn1 125.89(16) . . ? C6 N2 Zn1 125.94(16) . . ? C11 N3 C14 106.62(19) . . ? C11 N3 Zn1 126.82(15) . . ? C14 N3 Zn1 126.48(16) . . ? C19 N4 C16 106.32(19) . . ? C19 N4 Zn1 126.83(16) . . ? C16 N4 Zn1 126.64(16) . . ? C45 N5 C48 116.7(2) . . ? C45 N5 Zn1 119.38(16) . . ? C48 N5 Zn1 120.91(16) . . ? C46 N6 C47 116.6(2) . . ? C46 N6 Zn2 120.83(16) . . ? C47 N6 Zn2 122.53(16) . . ? C52 N7 C49 106.75(18) . . ? C52 N7 Zn2 126.71(15) . . ? C49 N7 Zn2 126.48(15) . . ? C54 N8 C57 106.74(18) . . ? C54 N8 Zn2 127.22(15) . . ? C57 N8 Zn2 126.04(15) . . ? C59 N9 C62 106.46(18) . . ? C59 N9 Zn2 126.74(15) . . ? C62 N9 Zn2 126.80(15) . . ? C67 N10 C64 106.35(18) . . ? C67 N10 Zn2 126.51(15) . . ? C64 N10 Zn2 126.74(15) . . ? N1 C1 C20 125.8(2) . . ? N1 C1 C2 109.7(2) . . ? C20 C1 C2 124.5(2) . . ? C3 C2 C1 107.0(2) . . ? C2 C3 C4 107.0(2) . . ? N1 C4 C5 125.7(2) . . ? N1 C4 C3 109.7(2) . . ? C5 C4 C3 124.5(2) . . ? C6 C5 C4 125.2(2) . . ? C6 C5 C21 116.6(2) . . ? C4 C5 C21 118.1(2) . . ? N2 C6 C5 125.9(2) . . ? N2 C6 C7 109.5(2) . . ? C5 C6 C7 124.5(2) . . ? C8 C7 C6 107.0(2) . . ? C7 C8 C9 107.0(2) . . ? N2 C9 C10 125.5(2) . . ? N2 C9 C8 109.7(2) . . ? C10 C9 C8 124.8(2) . . ? C9 C10 C11 125.6(2) . . ? C9 C10 C27 117.0(2) . . ? C11 C10 C27 117.4(2) . . ? N3 C11 C10 125.4(2) . . ? N3 C11 C12 109.9(2) . . ? C10 C11 C12 124.7(2) . . ? C13 C12 C11 106.8(2) . . ? C12 C13 C14 107.0(2) . . ? N3 C14 C15 125.7(2) . . ? N3 C14 C13 109.7(2) . . ? C15 C14 C13 124.6(2) . . ? C14 C15 C16 125.4(2) . . ? C14 C15 C33 117.7(2) . . ? C16 C15 C33 116.9(2) . . ? N4 C16 C15 125.5(2) . . ? N4 C16 C17 109.8(2) . . ? C15 C16 C17 124.7(2) . . ? C18 C17 C16 107.0(2) . . ? C17 C18 C19 107.1(2) . . ? N4 C19 C20 126.0(2) . . ? N4 C19 C18 109.7(2) . . ? C20 C19 C18 124.2(2) . . ? C19 C20 C1 125.0(2) . . ? C19 C20 C39 116.7(2) . . ? C1 C20 C39 118.2(2) . . ? C26 C21 C22 118.8(2) . . ? C26 C21 C5 121.2(2) . . ? C22 C21 C5 119.9(2) . . ? C21 C22 C23 120.5(3) . . ? C24 C23 C22 120.3(3) . . ? C23 C24 C25 119.6(3) . . ? C24 C25 C26 120.6(3) . . ? C21 C26 C25 120.2(3) . . ? C28 C27 C32 119.2(2) . . ? C28 C27 C10 121.1(2) . . ? C32 C27 C10 119.7(2) . . ? C29 C28 C27 119.8(3) . . ? C30 C29 C28 120.6(3) . . ? C29 C30 C31 119.8(3) . . ? C30 C31 C32 120.1(3) . . ? C31 C32 C27 120.4(2) . . ? C34 C33 C38 118.5(2) . . ? C34 C33 C15 120.9(2) . . ? C38 C33 C15 120.6(2) . . ? C33 C34 C35 120.9(3) . . ? C36 C35 C34 120.1(3) . . ? C35 C36 C37 119.5(2) . . ? C36 C37 C38 120.7(3) . . ? C37 C38 C33 120.3(3) . . ? C40 C39 C44 117.9(3) . . ? C40 C39 C20 119.8(2) . . ? C44 C39 C20 122.3(2) . . ? C39 C40 C41 121.0(3) . . ? C42 C41 C40 120.4(3) . . ? C43 C42 C41 119.2(3) . . ? C42 C43 C44 121.1(3) . . ? C39 C44 C43 120.5(3) . . ? N5 C45 C46 121.7(2) . . ? N6 C46 C45 121.8(2) . . ? N6 C47 C48 121.5(2) . . ? N5 C48 C47 121.6(2) . . ? N7 C49 C68 125.5(2) . . ? N7 C49 C50 109.94(19) . . ? C68 C49 C50 124.4(2) . . ? C51 C50 C49 106.8(2) . . ? C50 C51 C52 107.0(2) . . ? N7 C52 C53 125.8(2) . . ? N7 C52 C51 109.50(19) . . ? C53 C52 C51 124.7(2) . . ? C52 C53 C54 125.4(2) . . ? C52 C53 C69 116.9(2) . . ? C54 C53 C69 117.66(19) . . ? N8 C54 C53 125.5(2) . . ? N8 C54 C55 109.8(2) . . ? C53 C54 C55 124.6(2) . . ? C56 C55 C54 106.8(2) . . ? C55 C56 C57 107.1(2) . . ? N8 C57 C58 126.0(2) . . ? N8 C57 C56 109.6(2) . . ? C58 C57 C56 124.2(2) . . ? C57 C58 C59 125.5(2) . . ? C57 C58 C75 117.3(2) . . ? C59 C58 C75 117.2(2) . . ? N9 C59 C58 125.2(2) . . ? N9 C59 C60 109.8(2) . . ? C58 C59 C60 124.9(2) . . ? C61 C60 C59 107.0(2) . . ? C60 C61 C62 106.8(2) . . ? N9 C62 C63 125.5(2) . . ? N9 C62 C61 109.9(2) . . ? C63 C62 C61 124.6(2) . . ? C64 C63 C62 125.4(2) . . ? C64 C63 C81 117.1(2) . . ? C62 C63 C81 117.6(2) . . ? N10 C64 C63 125.6(2) . . ? N10 C64 C65 109.8(2) . . ? C63 C64 C65 124.7(2) . . ? C66 C65 C64 106.9(2) . . ? C65 C66 C67 107.2(2) . . ? N10 C67 C68 125.7(2) . . ? N10 C67 C66 109.77(19) . . ? C68 C67 C66 124.5(2) . . ? C49 C68 C67 125.5(2) . . ? C49 C68 C87 117.3(2) . . ? C67 C68 C87 117.1(2) . . ? C74 C69 C70 118.8(2) . . ? C74 C69 C53 120.4(2) . . ? C70 C69 C53 120.9(2) . . ? C71 C70 C69 120.5(2) . . ? C72 C71 C70 120.4(2) . . ? C71 C72 C73 119.3(2) . . ? C72 C73 C74 120.4(2) . . ? C73 C74 C69 120.6(2) . . ? C80 C75 C76 118.8(2) . . ? C80 C75 C58 121.7(2) . . ? C76 C75 C58 119.5(2) . . ? C77 C76 C75 120.3(3) . . ? C78 C77 C76 120.3(3) . . ? C79 C78 C77 119.7(2) . . ? C78 C79 C80 120.6(3) . . ? C75 C80 C79 120.3(3) . . ? C82 C81 C86 118.6(2) . . ? C82 C81 C63 120.7(2) . . ? C86 C81 C63 120.7(2) . . ? C83 C82 C81 120.8(2) . . ? C84 C83 C82 120.1(3) . . ? C83 C84 C85 119.8(2) . . ? C84 C85 C86 120.0(2) . . ? C85 C86 C81 120.7(2) . . ? C92 C87 C88 119.1(2) . . ? C92 C87 C68 119.5(2) . . ? C88 C87 C68 121.4(2) . . ? C87 C88 C89 120.0(2) . . ? C90 C89 C88 120.5(2) . . ? C91 C90 C89 119.8(2) . . ? C90 C91 C92 120.1(3) . . ? C87 C92 C91 120.5(2) . . ? C129 C93 C127 125.8(6) . . ? C129 C93 C104 116.8(4) . . ? C127 C93 C104 105.8(5) . . ? C125 C94 C95 123.5(8) . . ? C125 C94 C150 118.0(7) . . ? C95 C94 C150 107.1(7) . . ? C94 C95 C138 117.0(9) . . ? C94 C95 C97 109.8(9) . . ? C138 C95 C97 121.2(7) . . ? C135 C96 C117 122.2(7) . . ? C135 C96 C133 117.2(6) . . ? C117 C96 C133 108.5(6) . . ? C133 C97 C152 122.2(8) . . ? C133 C97 C95 119.4(9) . . ? C152 C97 C95 106.7(7) . . ? C106 C98 C113 109.3(4) . . ? C106 C98 C105 119.0(4) . . ? C113 C98 C105 119.8(4) . . ? C104 C99 C105 120.5(4) . . ? C104 C99 C101 120.6(4) . . ? C105 C99 C101 106.8(4) . . ? C101 C100 C108 119.6(4) . . ? C101 C100 C129 122.5(4) . . ? C108 C100 C129 106.0(4) . . ? C100 C101 C111 121.7(4) . . ? C100 C101 C99 117.6(4) . . ? C111 C101 C99 109.1(4) . . ? C103 C102 C142 127.4(5) . . ? C103 C102 C140 118.5(5) . . ? C142 C102 C140 101.5(5) . . ? C102 C103 C121 124.3(4) . . ? C102 C103 C109 116.3(4) . . ? C121 C103 C109 107.9(5) . . ? C99 C104 C118 120.0(4) . . ? C99 C104 C93 120.6(4) . . ? C118 C104 C93 107.1(4) . . ? C124 C105 C99 108.9(4) . . ? C124 C105 C98 121.1(5) . . ? C99 C105 C98 118.4(4) . . ? C118 C106 C98 120.9(4) . . ? C118 C106 C112 120.1(4) . . ? C98 C106 C112 106.9(4) . . ? C124 C107 C132 124.2(6) . . ? C124 C107 C122 118.2(6) . . ? C132 C107 C122 107.8(4) . . ? C117 C108 C100 120.7(4) . . ? C117 C108 C149 119.0(5) . . ? C100 C108 C149 107.7(5) . . ? C110 C109 C116 122.2(4) . . ? C110 C109 C103 118.2(5) . . ? C116 C109 C103 108.2(5) . . ? C109 C110 C113 119.8(5) . . ? C109 C110 C112 122.2(4) . . ? C113 C110 C112 105.4(4) . . ? C101 C111 C131 121.9(4) . . ? C101 C111 C124 107.6(4) . . ? C131 C111 C124 118.9(5) . . ? C142 C112 C110 119.6(5) . . ? C142 C112 C106 121.0(5) . . ? C110 C112 C106 107.3(4) . . ? C98 C113 C110 111.1(5) . . ? C98 C113 C132 118.5(4) . . ? C110 C113 C132 118.0(5) . . ? C128 C114 C139 123.3(6) . . ? C128 C114 C115 116.1(5) . . ? C139 C114 C115 105.7(5) . . ? C144 C115 C134 114.5(5) . . ? C144 C115 C114 125.2(5) . . ? C134 C115 C114 109.9(5) . . ? C137 C116 C145 121.2(6) . . ? C137 C116 C109 107.8(5) . . ? C145 C116 C109 119.5(5) . . ? C108 C117 C96 123.6(7) . . ? C108 C117 C131 117.0(4) . . ? C96 C117 C131 108.3(6) . . ? C106 C118 C104 121.1(5) . . ? C106 C118 C126 118.9(5) . . ? C104 C118 C126 108.9(5) . . ? C123 C119 C128 120.4(6) . . ? C123 C119 C125 121.9(6) . . ? C128 C119 C125 106.6(5) . . ? C126 C120 C144 120.8(6) . . ? C126 C120 C142 120.5(7) . . ? C144 C120 C142 106.5(5) . . ? C143 C121 C103 120.4(5) . . ? C143 C121 C137 119.2(6) . . ? C103 C121 C137 107.7(4) . . ? C141 C122 C147 115.3(7) . . ? C141 C122 C107 123.5(5) . . ? C147 C122 C107 107.5(5) . . ? C119 C123 C136 121.6(7) . . ? C119 C123 C138 115.4(7) . . ? C136 C123 C138 110.0(5) . . ? C107 C124 C105 118.6(6) . . ? C107 C124 C111 120.2(5) . . ? C105 C124 C111 107.7(5) . . ? C94 C125 C119 118.2(6) . . ? C94 C125 C143 120.8(6) . . ? C119 C125 C143 108.1(5) . . ? C127 C126 C120 119.7(6) . . ? C127 C126 C118 108.2(5) . . ? C120 C126 C118 120.5(6) . . ? C126 C127 C134 117.9(6) . . ? C126 C127 C93 110.1(5) . . ? C134 C127 C93 120.1(6) . . ? C114 C128 C119 118.4(5) . . ? C114 C128 C130 120.4(7) . . ? C119 C128 C130 110.8(6) . . ? C93 C129 C151 117.5(5) . . ? C93 C129 C100 122.0(5) . . ? C151 C129 C100 109.4(5) . . ? C140 C130 C128 120.8(7) . . ? C140 C130 C143 119.1(5) . . ? C128 C130 C143 106.4(6) . . ? C111 C131 C141 123.5(6) . . ? C111 C131 C117 119.1(5) . . ? C141 C131 C117 105.6(5) . . ? C145 C132 C107 108.3(5) . . ? C145 C132 C113 121.5(5) . . ? C107 C132 C113 117.8(5) . . ? C97 C133 C141 120.3(7) . . ? C97 C133 C96 121.7(8) . . ? C141 C133 C96 106.9(5) . . ? C127 C134 C115 124.5(6) . . ? C127 C134 C148 117.5(5) . . ? C115 C134 C148 104.4(5) . . ? C96 C135 C138 122.5(7) . . ? C96 C135 C146 114.2(6) . . ? C138 C135 C146 110.5(6) . . ? C123 C136 C139 119.2(5) . . ? C123 C136 C146 107.5(7) . . ? C139 C136 C146 119.8(6) . . ? C150 C137 C116 118.9(6) . . ? C150 C137 C121 121.0(6) . . ? C116 C137 C121 108.5(5) . . ? C95 C138 C123 123.9(6) . . ? C95 C138 C135 118.1(8) . . ? C123 C138 C135 106.0(7) . . ? C148 C139 C114 110.4(6) . . ? C148 C139 C136 120.2(6) . . ? C114 C139 C136 117.0(6) . . ? C130 C140 C144 118.9(7) . . ? C130 C140 C102 117.6(5) . . ? C144 C140 C102 111.2(6) . . ? C122 C141 C133 121.5(6) . . ? C122 C141 C131 115.4(6) . . ? C133 C141 C131 110.6(6) . . ? C112 C142 C102 116.1(6) . . ? C112 C142 C120 119.0(6) . . ? C102 C142 C120 113.5(6) . . ? C121 C143 C130 120.0(5) . . ? C121 C143 C125 120.5(6) . . ? C130 C143 C125 108.1(5) . . ? C115 C144 C120 122.3(5) . . ? C115 C144 C140 118.5(6) . . ? C120 C144 C140 107.3(6) . . ? C116 C145 C132 119.0(6) . . ? C116 C145 C147 117.6(6) . . ? C132 C145 C147 111.5(5) . . ? C149 C146 C135 128.0(6) . . ? C149 C146 C136 115.7(7) . . ? C135 C146 C136 105.9(5) . . ? C152 C147 C145 120.1(6) . . ? C152 C147 C122 123.6(7) . . ? C145 C147 C122 104.9(6) . . ? C139 C148 C151 119.4(7) . . ? C139 C148 C134 109.6(5) . . ? C151 C148 C134 119.1(6) . . ? C151 C149 C146 125.6(6) . . ? C151 C149 C108 108.0(5) . . ? C146 C149 C108 112.9(7) . . ? C137 C150 C152 121.6(7) . . ? C137 C150 C94 120.4(6) . . ? C152 C150 C94 105.0(7) . . ? C149 C151 C129 108.9(5) . . ? C149 C151 C148 119.0(6) . . ? C129 C151 C148 119.9(6) . . ? C147 C152 C97 117.0(6) . . ? C147 C152 C150 120.6(7) . . ? C97 C152 C150 111.3(8) . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 120.07(18) . . ? C6S C1S C7S 119.93(18) . . ? C1S C2S C3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C5S C4S C3S 120.0 . . ? C4S C5S C6S 120.0 . . ? C5S C6S C1S 120.0 . . ? N1S C7S C1S 170.8(5) . . ? C9S C8S C13S 120.0 . . ? C9S C8S C14S 119.0(3) . . ? C13S C8S C14S 121.0(3) . . ? C10S C9S C8S 120.0 . . ? C9S C10S C11S 120.0 . . ? C12S C11S C10S 120.0 . . ? C13S C12S C11S 120.0 . . ? C12S C13S C8S 120.0 . . ? C16S C15S C20S 120.0 . . ? C16S C15S C21S 119.8(3) . . ? C20S C15S C21S 120.2(3) . . ? C15S C16S C17S 120.0 . . ? C16S C17S C18S 120.0 . . ? C19S C18S C17S 120.0 . . ? C18S C19S C20S 120.0 . . ? C19S C20S C15S 120.0 . . ? C23S C22S C27S 120.0 . . ? C23S C22S C28S 120.2(2) . . ? C27S C22S C28S 119.8(2) . . ? C24S C23S C22S 120.0 . . ? C25S C24S C23S 120.0 . . ? C26S C25S C24S 120.0 . . ? C25S C26S C27S 120.0 . . ? C26S C27S C22S 120.0 . . ? N2S C28S C22S 168.5(10) . . ? C30S C29S C34S 120.0 . . ? C30S C29S C35S 130.0(7) . . ? C34S C29S C35S 109.9(7) . . ? C31S C30S C29S 120.0 . . ? C32S C31S C30S 120.0 . . ? C33S C32S C31S 120.0 . . ? C34S C33S C32S 120.0 . . ? C33S C34S C29S 120.0 . . ? C37S C36S C41S 120.0 . . ? C37S C36S C42S 116.5(6) . . ? C41S C36S C42S 123.5(6) . . ? C36S C37S C38S 120.0 . . ? C39S C38S C37S 120.0 . . ? C40S C39S C38S 120.0 . . ? C39S C40S C41S 120.0 . . ? C40S C41S C36S 120.0 . . ? C45S C44S C43S 109.2(14) . . ? C45S C44S C46S 126.4(10) . 2_757 ? C43S C44S C46S 123.9(14) . 2_757 ? C46S C45S C44S 106.7(10) . . ? C45S C46S C44S 126.9(8) . 2_757 ? C48S C47S C51S 114.6(8) . . ? C48S C47S C49S 173.1(11) . . ? C51S C47S C49S 59.9(9) . . ? C48S C47S C51S 45.1(7) . 2_757 ? C51S C47S C51S 71.5(8) . 2_757 ? C49S C47S C51S 128.3(10) . 2_757 ? C51S C48S C47S 70.1(9) 2_757 . ? C51S C48S C50S 69.3(8) 2_757 2_757 ? C47S C48S C50S 139.4(11) . 2_757 ? C50S C49S C51S 62.8(5) . . ? C50S C49S C47S 122.7(10) . . ? C51S C49S C47S 60.0(5) . . ? C49S C50S C48S 100.7(10) . 2_757 ? C49S C50S C51S 58.6(9) . . ? C48S C50S C51S 44.7(6) 2_757 . ? C48S C51S C47S 162.3(13) 2_757 . ? C48S C51S C49S 120.5(11) 2_757 . ? C47S C51S C49S 60.1(5) . . ? C48S C51S C47S 64.8(7) 2_757 2_757 ? C47S C51S C47S 108.5(8) . 2_757 ? C49S C51S C47S 159.7(13) . 2_757 ? C48S C51S C50S 65.9(9) 2_757 . ? C47S C51S C50S 118.6(9) . . ? C49S C51S C50S 58.6(4) . . ? C47S C51S C50S 130.7(9) 2_757 . ? C48S C51S C51S 115.3(12) 2_757 2_757 ? C47S C51S C51S 55.7(5) . 2_757 ? C49S C51S C51S 113.5(8) . 2_757 ? C47S C51S C51S 52.8(6) 2_757 2_757 ? C50S C51S C51S 165.9(14) . 2_757 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Zn1 N1 C1 -5.03(19) . . . . ? N3 Zn1 N1 C1 -89.1(4) . . . . ? N2 Zn1 N1 C1 -169.57(19) . . . . ? N5 Zn1 N1 C1 103.26(19) . . . . ? N4 Zn1 N1 C4 172.39(19) . . . . ? N3 Zn1 N1 C4 88.3(4) . . . . ? N2 Zn1 N1 C4 7.85(19) . . . . ? N5 Zn1 N1 C4 -79.32(19) . . . . ? N4 Zn1 N2 C9 98.3(3) . . . . ? N3 Zn1 N2 C9 13.85(19) . . . . ? N1 Zn1 N2 C9 -178.72(19) . . . . ? N5 Zn1 N2 C9 -82.68(19) . . . . ? N4 Zn1 N2 C6 -96.7(3) . . . . ? N3 Zn1 N2 C6 178.86(19) . . . . ? N1 Zn1 N2 C6 -13.71(19) . . . . ? N5 Zn1 N2 C6 82.33(19) . . . . ? N4 Zn1 N3 C11 -170.93(19) . . . . ? N1 Zn1 N3 C11 -86.9(4) . . . . ? N2 Zn1 N3 C11 -6.43(19) . . . . ? N5 Zn1 N3 C11 80.75(19) . . . . ? N4 Zn1 N3 C14 5.25(19) . . . . ? N1 Zn1 N3 C14 89.3(4) . . . . ? N2 Zn1 N3 C14 169.75(19) . . . . ? N5 Zn1 N3 C14 -103.07(19) . . . . ? N3 Zn1 N4 C19 175.98(19) . . . . ? N1 Zn1 N4 C19 8.66(19) . . . . ? N2 Zn1 N4 C19 91.6(3) . . . . ? N5 Zn1 N4 C19 -87.4(2) . . . . ? N3 Zn1 N4 C16 -9.93(19) . . . . ? N1 Zn1 N4 C16 -177.25(19) . . . . ? N2 Zn1 N4 C16 -94.3(3) . . . . ? N5 Zn1 N4 C16 86.70(19) . . . . ? N4 Zn1 N5 C45 94.8(2) . . . . ? N3 Zn1 N5 C45 -173.7(2) . . . . ? N1 Zn1 N5 C45 3.6(2) . . . . ? N2 Zn1 N5 C45 -85.0(2) . . . . ? N4 Zn1 N5 C48 -105.5(2) . . . . ? N3 Zn1 N5 C48 -13.9(2) . . . . ? N1 Zn1 N5 C48 163.3(2) . . . . ? N2 Zn1 N5 C48 74.8(2) . . . . ? N10 Zn2 N6 C46 -84.8(2) . . . . ? N8 Zn2 N6 C46 94.7(2) . . . . ? N9 Zn2 N6 C46 -174.7(2) . . . . ? N7 Zn2 N6 C46 4.9(2) . . . . ? N10 Zn2 N6 C47 96.4(2) . . . . ? N8 Zn2 N6 C47 -84.0(2) . . . . ? N9 Zn2 N6 C47 6.5(2) . . . . ? N7 Zn2 N6 C47 -173.8(2) . . . . ? N10 Zn2 N7 C52 -172.22(19) . . . . ? N8 Zn2 N7 C52 -7.10(19) . . . . ? N9 Zn2 N7 C52 -90.2(3) . . . . ? N6 Zn2 N7 C52 91.20(19) . . . . ? N10 Zn2 N7 C49 10.92(18) . . . . ? N8 Zn2 N7 C49 176.04(19) . . . . ? N9 Zn2 N7 C49 92.9(3) . . . . ? N6 Zn2 N7 C49 -85.66(18) . . . . ? N10 Zn2 N8 C54 87.0(3) . . . . ? N9 Zn2 N8 C54 170.75(19) . . . . ? N7 Zn2 N8 C54 4.86(19) . . . . ? N6 Zn2 N8 C54 -91.35(19) . . . . ? N10 Zn2 N8 C57 -93.0(3) . . . . ? N9 Zn2 N8 C57 -9.20(19) . . . . ? N7 Zn2 N8 C57 -175.08(19) . . . . ? N6 Zn2 N8 C57 88.71(19) . . . . ? N10 Zn2 N9 C59 172.97(19) . . . . ? N8 Zn2 N9 C59 7.90(19) . . . . ? N7 Zn2 N9 C59 91.0(3) . . . . ? N6 Zn2 N9 C59 -90.46(19) . . . . ? N10 Zn2 N9 C62 -7.26(19) . . . . ? N8 Zn2 N9 C62 -172.33(19) . . . . ? N7 Zn2 N9 C62 -89.2(3) . . . . ? N6 Zn2 N9 C62 89.31(19) . . . . ? N8 Zn2 N10 C67 -93.5(3) . . . . ? N9 Zn2 N10 C67 -177.29(18) . . . . ? N7 Zn2 N10 C67 -11.37(18) . . . . ? N6 Zn2 N10 C67 84.86(18) . . . . ? N8 Zn2 N10 C64 94.8(3) . . . . ? N9 Zn2 N10 C64 10.94(18) . . . . ? N7 Zn2 N10 C64 176.87(18) . . . . ? N6 Zn2 N10 C64 -86.91(19) . . . . ? C4 N1 C1 C20 -177.2(2) . . . . ? Zn1 N1 C1 C20 0.6(3) . . . . ? C4 N1 C1 C2 0.5(3) . . . . ? Zn1 N1 C1 C2 178.32(16) . . . . ? N1 C1 C2 C3 0.1(3) . . . . ? C20 C1 C2 C3 177.8(2) . . . . ? C1 C2 C3 C4 -0.6(3) . . . . ? C1 N1 C4 C5 176.7(2) . . . . ? Zn1 N1 C4 C5 -1.1(3) . . . . ? C1 N1 C4 C3 -0.9(3) . . . . ? Zn1 N1 C4 C3 -178.69(16) . . . . ? C2 C3 C4 N1 0.9(3) . . . . ? C2 C3 C4 C5 -176.7(2) . . . . ? N1 C4 C5 C6 -4.1(4) . . . . ? C3 C4 C5 C6 173.1(2) . . . . ? N1 C4 C5 C21 178.6(2) . . . . ? C3 C4 C5 C21 -4.2(4) . . . . ? C9 N2 C6 C5 -178.9(2) . . . . ? Zn1 N2 C6 C5 13.8(3) . . . . ? C9 N2 C6 C7 0.8(3) . . . . ? Zn1 N2 C6 C7 -166.57(17) . . . . ? C4 C5 C6 N2 -2.7(4) . . . . ? C21 C5 C6 N2 174.6(2) . . . . ? C4 C5 C6 C7 177.7(2) . . . . ? C21 C5 C6 C7 -5.0(4) . . . . ? N2 C6 C7 C8 -0.3(3) . . . . ? C5 C6 C7 C8 179.4(2) . . . . ? C6 C7 C8 C9 -0.3(3) . . . . ? C6 N2 C9 C10 178.5(2) . . . . ? Zn1 N2 C9 C10 -14.2(3) . . . . ? C6 N2 C9 C8 -1.0(3) . . . . ? Zn1 N2 C9 C8 166.38(17) . . . . ? C7 C8 C9 N2 0.8(3) . . . . ? C7 C8 C9 C10 -178.6(2) . . . . ? N2 C9 C10 C11 2.0(4) . . . . ? C8 C9 C10 C11 -178.6(2) . . . . ? N2 C9 C10 C27 -175.5(2) . . . . ? C8 C9 C10 C27 3.8(4) . . . . ? C14 N3 C11 C10 -178.5(2) . . . . ? Zn1 N3 C11 C10 -1.7(3) . . . . ? C14 N3 C11 C12 0.0(3) . . . . ? Zn1 N3 C11 C12 176.75(16) . . . . ? C9 C10 C11 N3 6.6(4) . . . . ? C27 C10 C11 N3 -175.9(2) . . . . ? C9 C10 C11 C12 -171.7(2) . . . . ? C27 C10 C11 C12 5.9(4) . . . . ? N3 C11 C12 C13 -0.1(3) . . . . ? C10 C11 C12 C13 178.3(2) . . . . ? C11 C12 C13 C14 0.2(3) . . . . ? C11 N3 C14 C15 177.9(2) . . . . ? Zn1 N3 C14 C15 1.1(3) . . . . ? C11 N3 C14 C13 0.2(3) . . . . ? Zn1 N3 C14 C13 -176.63(16) . . . . ? C12 C13 C14 N3 -0.3(3) . . . . ? C12 C13 C14 C15 -178.0(2) . . . . ? N3 C14 C15 C16 -5.9(4) . . . . ? C13 C14 C15 C16 171.5(2) . . . . ? N3 C14 C15 C33 176.5(2) . . . . ? C13 C14 C15 C33 -6.1(4) . . . . ? C19 N4 C16 C15 -176.0(2) . . . . ? Zn1 N4 C16 C15 9.0(3) . . . . ? C19 N4 C16 C17 2.5(3) . . . . ? Zn1 N4 C16 C17 -172.54(16) . . . . ? C14 C15 C16 N4 0.5(4) . . . . ? C33 C15 C16 N4 178.1(2) . . . . ? C14 C15 C16 C17 -177.7(2) . . . . ? C33 C15 C16 C17 -0.1(3) . . . . ? N4 C16 C17 C18 -2.1(3) . . . . ? C15 C16 C17 C18 176.4(2) . . . . ? C16 C17 C18 C19 0.8(3) . . . . ? C16 N4 C19 C20 176.5(2) . . . . ? Zn1 N4 C19 C20 -8.4(3) . . . . ? C16 N4 C19 C18 -2.0(3) . . . . ? Zn1 N4 C19 C18 173.05(16) . . . . ? C17 C18 C19 N4 0.7(3) . . . . ? C17 C18 C19 C20 -177.8(2) . . . . ? N4 C19 C20 C1 1.2(4) . . . . ? C18 C19 C20 C1 179.5(2) . . . . ? N4 C19 C20 C39 -174.2(2) . . . . ? C18 C19 C20 C39 4.1(4) . . . . ? N1 C1 C20 C19 2.9(4) . . . . ? C2 C1 C20 C19 -174.5(2) . . . . ? N1 C1 C20 C39 178.3(2) . . . . ? C2 C1 C20 C39 0.9(4) . . . . ? C6 C5 C21 C26 106.2(3) . . . . ? C4 C5 C21 C26 -76.3(3) . . . . ? C6 C5 C21 C22 -71.8(3) . . . . ? C4 C5 C21 C22 105.7(3) . . . . ? C26 C21 C22 C23 -0.4(5) . . . . ? C5 C21 C22 C23 177.6(3) . . . . ? C21 C22 C23 C24 -0.1(6) . . . . ? C22 C23 C24 C25 0.4(5) . . . . ? C23 C24 C25 C26 -0.2(5) . . . . ? C22 C21 C26 C25 0.6(4) . . . . ? C5 C21 C26 C25 -177.4(2) . . . . ? C24 C25 C26 C21 -0.3(4) . . . . ? C9 C10 C27 C28 -116.1(3) . . . . ? C11 C10 C27 C28 66.1(3) . . . . ? C9 C10 C27 C32 63.6(3) . . . . ? C11 C10 C27 C32 -114.1(3) . . . . ? C32 C27 C28 C29 -1.0(4) . . . . ? C10 C27 C28 C29 178.7(2) . . . . ? C27 C28 C29 C30 -0.1(4) . . . . ? C28 C29 C30 C31 0.6(4) . . . . ? C29 C30 C31 C32 0.0(4) . . . . ? C30 C31 C32 C27 -1.1(4) . . . . ? C28 C27 C32 C31 1.6(4) . . . . ? C10 C27 C32 C31 -178.1(2) . . . . ? C14 C15 C33 C34 104.0(3) . . . . ? C16 C15 C33 C34 -73.8(3) . . . . ? C14 C15 C33 C38 -76.5(3) . . . . ? C16 C15 C33 C38 105.7(3) . . . . ? C38 C33 C34 C35 -1.4(4) . . . . ? C15 C33 C34 C35 178.1(3) . . . . ? C33 C34 C35 C36 0.6(5) . . . . ? C34 C35 C36 C37 0.2(5) . . . . ? C35 C36 C37 C38 -0.3(5) . . . . ? C36 C37 C38 C33 -0.4(5) . . . . ? C34 C33 C38 C37 1.3(4) . . . . ? C15 C33 C38 C37 -178.2(3) . . . . ? C19 C20 C39 C40 83.4(3) . . . . ? C1 C20 C39 C40 -92.4(3) . . . . ? C19 C20 C39 C44 -93.5(3) . . . . ? C1 C20 C39 C44 90.7(3) . . . . ? C44 C39 C40 C41 -0.2(6) . . . . ? C20 C39 C40 C41 -177.2(3) . . . . ? C39 C40 C41 C42 -0.7(7) . . . . ? C40 C41 C42 C43 1.5(6) . . . . ? C41 C42 C43 C44 -1.4(6) . . . . ? C40 C39 C44 C43 0.3(5) . . . . ? C20 C39 C44 C43 177.3(3) . . . . ? C42 C43 C44 C39 0.4(6) . . . . ? C48 N5 C45 C46 -2.1(4) . . . . ? Zn1 N5 C45 C46 158.4(2) . . . . ? C47 N6 C46 C45 1.5(4) . . . . ? Zn2 N6 C46 C45 -177.3(2) . . . . ? N5 C45 C46 N6 0.2(5) . . . . ? C46 N6 C47 C48 -1.3(4) . . . . ? Zn2 N6 C47 C48 177.5(2) . . . . ? C45 N5 C48 C47 2.4(4) . . . . ? Zn1 N5 C48 C47 -157.9(2) . . . . ? N6 C47 C48 N5 -0.7(5) . . . . ? C52 N7 C49 C68 175.7(2) . . . . ? Zn2 N7 C49 C68 -6.9(3) . . . . ? C52 N7 C49 C50 -1.0(3) . . . . ? Zn2 N7 C49 C50 176.34(15) . . . . ? N7 C49 C50 C51 -0.3(3) . . . . ? C68 C49 C50 C51 -177.1(2) . . . . ? C49 C50 C51 C52 1.4(3) . . . . ? C49 N7 C52 C53 -176.3(2) . . . . ? Zn2 N7 C52 C53 6.3(3) . . . . ? C49 N7 C52 C51 1.9(3) . . . . ? Zn2 N7 C52 C51 -175.47(15) . . . . ? C50 C51 C52 N7 -2.1(3) . . . . ? C50 C51 C52 C53 176.2(2) . . . . ? N7 C52 C53 C54 -0.4(4) . . . . ? C51 C52 C53 C54 -178.4(2) . . . . ? N7 C52 C53 C69 177.3(2) . . . . ? C51 C52 C53 C69 -0.7(3) . . . . ? C57 N8 C54 C53 178.5(2) . . . . ? Zn2 N8 C54 C53 -1.5(3) . . . . ? C57 N8 C54 C55 0.6(3) . . . . ? Zn2 N8 C54 C55 -179.37(16) . . . . ? C52 C53 C54 N8 -2.2(4) . . . . ? C69 C53 C54 N8 -179.8(2) . . . . ? C52 C53 C54 C55 175.4(2) . . . . ? C69 C53 C54 C55 -2.2(3) . . . . ? N8 C54 C55 C56 -0.9(3) . . . . ? C53 C54 C55 C56 -178.8(2) . . . . ? C54 C55 C56 C57 0.8(3) . . . . ? C54 N8 C57 C58 -175.4(2) . . . . ? Zn2 N8 C57 C58 4.5(3) . . . . ? C54 N8 C57 C56 -0.1(3) . . . . ? Zn2 N8 C57 C56 179.85(16) . . . . ? C55 C56 C57 N8 -0.4(3) . . . . ? C55 C56 C57 C58 175.0(2) . . . . ? N8 C57 C58 C59 5.8(4) . . . . ? C56 C57 C58 C59 -168.9(2) . . . . ? N8 C57 C58 C75 -174.2(2) . . . . ? C56 C57 C58 C75 11.1(3) . . . . ? C62 N9 C59 C58 178.5(2) . . . . ? Zn2 N9 C59 C58 -1.7(3) . . . . ? C62 N9 C59 C60 0.0(3) . . . . ? Zn2 N9 C59 C60 179.85(16) . . . . ? C57 C58 C59 N9 -7.4(4) . . . . ? C75 C58 C59 N9 172.7(2) . . . . ? C57 C58 C59 C60 170.9(2) . . . . ? C75 C58 C59 C60 -9.0(3) . . . . ? N9 C59 C60 C61 0.2(3) . . . . ? C58 C59 C60 C61 -178.3(2) . . . . ? C59 C60 C61 C62 -0.4(3) . . . . ? C59 N9 C62 C63 -179.0(2) . . . . ? Zn2 N9 C62 C63 1.2(3) . . . . ? C59 N9 C62 C61 -0.3(3) . . . . ? Zn2 N9 C62 C61 179.92(16) . . . . ? C60 C61 C62 N9 0.4(3) . . . . ? C60 C61 C62 C63 179.1(2) . . . . ? N9 C62 C63 C64 5.2(4) . . . . ? C61 C62 C63 C64 -173.4(2) . . . . ? N9 C62 C63 C81 -176.7(2) . . . . ? C61 C62 C63 C81 4.7(3) . . . . ? C67 N10 C64 C63 177.8(2) . . . . ? Zn2 N10 C64 C63 -9.1(3) . . . . ? C67 N10 C64 C65 -1.3(2) . . . . ? Zn2 N10 C64 C65 171.84(15) . . . . ? C62 C63 C64 N10 -1.0(4) . . . . ? C81 C63 C64 N10 -179.1(2) . . . . ? C62 C63 C64 C65 178.0(2) . . . . ? C81 C63 C64 C65 -0.1(3) . . . . ? N10 C64 C65 C66 1.0(3) . . . . ? C63 C64 C65 C66 -178.1(2) . . . . ? C64 C65 C66 C67 -0.3(3) . . . . ? C64 N10 C67 C68 -179.0(2) . . . . ? Zn2 N10 C67 C68 7.9(3) . . . . ? C64 N10 C67 C66 1.1(2) . . . . ? Zn2 N10 C67 C66 -172.05(15) . . . . ? C65 C66 C67 N10 -0.5(3) . . . . ? C65 C66 C67 C68 179.6(2) . . . . ? N7 C49 C68 C67 -1.6(4) . . . . ? C50 C49 C68 C67 174.7(2) . . . . ? N7 C49 C68 C87 -177.5(2) . . . . ? C50 C49 C68 C87 -1.2(3) . . . . ? N10 C67 C68 C49 1.0(4) . . . . ? C66 C67 C68 C49 -179.0(2) . . . . ? N10 C67 C68 C87 177.0(2) . . . . ? C66 C67 C68 C87 -3.1(3) . . . . ? C52 C53 C69 C74 -62.1(3) . . . . ? C54 C53 C69 C74 115.7(2) . . . . ? C52 C53 C69 C70 116.8(2) . . . . ? C54 C53 C69 C70 -65.4(3) . . . . ? C74 C69 C70 C71 0.8(4) . . . . ? C53 C69 C70 C71 -178.2(2) . . . . ? C69 C70 C71 C72 0.7(4) . . . . ? C70 C71 C72 C73 -1.5(4) . . . . ? C71 C72 C73 C74 0.8(4) . . . . ? C72 C73 C74 C69 0.6(4) . . . . ? C70 C69 C74 C73 -1.4(3) . . . . ? C53 C69 C74 C73 177.5(2) . . . . ? C57 C58 C75 C80 -108.3(3) . . . . ? C59 C58 C75 C80 71.6(3) . . . . ? C57 C58 C75 C76 72.5(3) . . . . ? C59 C58 C75 C76 -107.5(3) . . . . ? C80 C75 C76 C77 -0.4(4) . . . . ? C58 C75 C76 C77 178.8(3) . . . . ? C75 C76 C77 C78 -0.4(5) . . . . ? C76 C77 C78 C79 1.0(5) . . . . ? C77 C78 C79 C80 -0.7(5) . . . . ? C76 C75 C80 C79 0.6(4) . . . . ? C58 C75 C80 C79 -178.5(2) . . . . ? C78 C79 C80 C75 -0.1(4) . . . . ? C64 C63 C81 C82 72.4(3) . . . . ? C62 C63 C81 C82 -105.8(3) . . . . ? C64 C63 C81 C86 -106.5(3) . . . . ? C62 C63 C81 C86 75.2(3) . . . . ? C86 C81 C82 C83 0.1(4) . . . . ? C63 C81 C82 C83 -178.9(2) . . . . ? C81 C82 C83 C84 0.3(4) . . . . ? C82 C83 C84 C85 -0.5(4) . . . . ? C83 C84 C85 C86 0.4(4) . . . . ? C84 C85 C86 C81 0.0(4) . . . . ? C82 C81 C86 C85 -0.3(4) . . . . ? C63 C81 C86 C85 178.7(2) . . . . ? C49 C68 C87 C92 109.4(3) . . . . ? C67 C68 C87 C92 -66.9(3) . . . . ? C49 C68 C87 C88 -70.5(3) . . . . ? C67 C68 C87 C88 113.2(3) . . . . ? C92 C87 C88 C89 0.4(4) . . . . ? C68 C87 C88 C89 -179.7(2) . . . . ? C87 C88 C89 C90 -0.1(4) . . . . ? C88 C89 C90 C91 -0.2(4) . . . . ? C89 C90 C91 C92 0.1(4) . . . . ? C88 C87 C92 C91 -0.5(4) . . . . ? C68 C87 C92 C91 179.6(2) . . . . ? C90 C91 C92 C87 0.3(4) . . . . ? C125 C94 C95 C138 -2.0(8) . . . . ? C150 C94 C95 C138 -144.6(5) . . . . ? C125 C94 C95 C97 141.3(6) . . . . ? C150 C94 C95 C97 -1.3(6) . . . . ? C94 C95 C97 C133 -142.5(6) . . . . ? C138 C95 C97 C133 -1.0(9) . . . . ? C94 C95 C97 C152 1.3(6) . . . . ? C138 C95 C97 C152 142.8(6) . . . . ? C108 C100 C101 C111 -0.6(5) . . . . ? C129 C100 C101 C111 136.7(4) . . . . ? C108 C100 C101 C99 -139.7(4) . . . . ? C129 C100 C101 C99 -2.3(6) . . . . ? C104 C99 C101 C100 1.6(5) . . . . ? C105 C99 C101 C100 144.2(4) . . . . ? C104 C99 C101 C111 -142.2(4) . . . . ? C105 C99 C101 C111 0.4(4) . . . . ? C142 C102 C103 C121 -133.8(5) . . . . ? C140 C102 C103 C121 0.7(5) . . . . ? C142 C102 C103 C109 5.0(6) . . . . ? C140 C102 C103 C109 139.4(4) . . . . ? C105 C99 C104 C118 0.2(6) . . . . ? C101 C99 C104 C118 137.7(4) . . . . ? C105 C99 C104 C93 -137.1(4) . . . . ? C101 C99 C104 C93 0.5(6) . . . . ? C129 C93 C104 C99 -2.0(6) . . . . ? C127 C93 C104 C99 143.5(4) . . . . ? C129 C93 C104 C118 -144.0(4) . . . . ? C127 C93 C104 C118 1.4(4) . . . . ? C104 C99 C105 C124 143.1(4) . . . . ? C101 C99 C105 C124 0.5(4) . . . . ? C104 C99 C105 C98 -0.5(5) . . . . ? C101 C99 C105 C98 -143.1(3) . . . . ? C106 C98 C105 C124 -138.8(4) . . . . ? C113 C98 C105 C124 0.1(6) . . . . ? C106 C98 C105 C99 0.2(5) . . . . ? C113 C98 C105 C99 139.1(4) . . . . ? C113 C98 C106 C118 -142.5(4) . . . . ? C105 C98 C106 C118 0.3(5) . . . . ? C113 C98 C106 C112 0.1(4) . . . . ? C105 C98 C106 C112 142.9(3) . . . . ? C101 C100 C108 C117 2.1(5) . . . . ? C129 C100 C108 C117 -141.4(4) . . . . ? C101 C100 C108 C149 143.5(4) . . . . ? C129 C100 C108 C149 0.0(4) . . . . ? C102 C103 C109 C110 -0.1(5) . . . . ? C121 C103 C109 C110 145.0(4) . . . . ? C102 C103 C109 C116 -144.4(4) . . . . ? C121 C103 C109 C116 0.7(4) . . . . ? C116 C109 C110 C113 -0.5(6) . . . . ? C103 C109 C110 C113 -139.6(4) . . . . ? C116 C109 C110 C112 135.7(5) . . . . ? C103 C109 C110 C112 -3.4(6) . . . . ? C100 C101 C111 C131 -0.4(6) . . . . ? C99 C101 C111 C131 141.6(4) . . . . ? C100 C101 C111 C124 -143.1(4) . . . . ? C99 C101 C111 C124 -1.1(4) . . . . ? C109 C110 C112 C142 2.4(6) . . . . ? C113 C110 C112 C142 143.9(4) . . . . ? C109 C110 C112 C106 -140.3(4) . . . . ? C113 C110 C112 C106 1.1(4) . . . . ? C118 C106 C112 C142 0.0(6) . . . . ? C98 C106 C112 C142 -142.9(4) . . . . ? C118 C106 C112 C110 142.2(4) . . . . ? C98 C106 C112 C110 -0.8(4) . . . . ? C106 C98 C113 C110 0.6(5) . . . . ? C105 C98 C113 C110 -141.8(4) . . . . ? C106 C98 C113 C132 142.1(4) . . . . ? C105 C98 C113 C132 -0.3(6) . . . . ? C109 C110 C113 C98 141.5(4) . . . . ? C112 C110 C113 C98 -1.1(5) . . . . ? C109 C110 C113 C132 -0.2(6) . . . . ? C112 C110 C113 C132 -142.8(4) . . . . ? C128 C114 C115 C144 -1.0(7) . . . . ? C139 C114 C115 C144 -141.5(5) . . . . ? C128 C114 C115 C134 141.6(4) . . . . ? C139 C114 C115 C134 1.1(5) . . . . ? C110 C109 C116 C137 -143.3(4) . . . . ? C103 C109 C116 C137 -0.7(5) . . . . ? C110 C109 C116 C145 0.3(7) . . . . ? C103 C109 C116 C145 142.9(5) . . . . ? C100 C108 C117 C96 137.1(5) . . . . ? C149 C108 C117 C96 0.0(7) . . . . ? C100 C108 C117 C131 -2.4(5) . . . . ? C149 C108 C117 C131 -139.6(4) . . . . ? C135 C96 C117 C108 -0.3(8) . . . . ? C133 C96 C117 C108 -141.5(5) . . . . ? C135 C96 C117 C131 142.2(5) . . . . ? C133 C96 C117 C131 1.0(5) . . . . ? C98 C106 C118 C104 -0.6(6) . . . . ? C112 C106 C118 C104 -138.4(4) . . . . ? C98 C106 C118 C126 139.3(4) . . . . ? C112 C106 C118 C126 1.5(6) . . . . ? C99 C104 C118 C106 0.4(6) . . . . ? C93 C104 C118 C106 142.7(4) . . . . ? C99 C104 C118 C126 -143.1(4) . . . . ? C93 C104 C118 C126 -0.8(4) . . . . ? C102 C103 C121 C143 -0.1(6) . . . . ? C109 C103 C121 C143 -141.7(4) . . . . ? C102 C103 C121 C137 141.2(4) . . . . ? C109 C103 C121 C137 -0.3(4) . . . . ? C124 C107 C122 C141 -6.3(7) . . . . ? C132 C107 C122 C141 141.1(5) . . . . ? C124 C107 C122 C147 -144.6(4) . . . . ? C132 C107 C122 C147 2.8(5) . . . . ? C128 C119 C123 C136 1.8(8) . . . . ? C125 C119 C123 C136 -137.2(6) . . . . ? C128 C119 C123 C138 139.2(5) . . . . ? C125 C119 C123 C138 0.2(6) . . . . ? C132 C107 C124 C105 -0.9(7) . . . . ? C122 C107 C124 C105 140.7(5) . . . . ? C132 C107 C124 C111 -136.8(5) . . . . ? C122 C107 C124 C111 4.8(6) . . . . ? C99 C105 C124 C107 -141.9(4) . . . . ? C98 C105 C124 C107 0.5(6) . . . . ? C99 C105 C124 C111 -1.1(4) . . . . ? C98 C105 C124 C111 141.3(4) . . . . ? C101 C111 C124 C107 141.4(4) . . . . ? C131 C111 C124 C107 -2.6(6) . . . . ? C101 C111 C124 C105 1.4(5) . . . . ? C131 C111 C124 C105 -142.6(4) . . . . ? C95 C94 C125 C119 0.3(8) . . . . ? C150 C94 C125 C119 139.1(5) . . . . ? C95 C94 C125 C143 -136.7(6) . . . . ? C150 C94 C125 C143 2.1(7) . . . . ? C123 C119 C125 C94 0.6(7) . . . . ? C128 C119 C125 C94 -143.1(5) . . . . ? C123 C119 C125 C143 142.6(4) . . . . ? C128 C119 C125 C143 -1.2(5) . . . . ? C144 C120 C126 C127 1.6(7) . . . . ? C142 C120 C126 C127 138.8(6) . . . . ? C144 C120 C126 C118 -137.2(6) . . . . ? C142 C120 C126 C118 0.1(8) . . . . ? C106 C118 C126 C127 -144.5(4) . . . . ? C104 C118 C126 C127 -0.1(5) . . . . ? C106 C118 C126 C120 -1.6(7) . . . . ? C104 C118 C126 C120 142.8(5) . . . . ? C120 C126 C127 C134 0.8(6) . . . . ? C118 C126 C127 C134 144.0(4) . . . . ? C120 C126 C127 C93 -142.2(4) . . . . ? C118 C126 C127 C93 1.1(5) . . . . ? C129 C93 C127 C126 139.9(5) . . . . ? C104 C93 C127 C126 -1.5(5) . . . . ? C129 C93 C127 C134 -2.2(7) . . . . ? C104 C93 C127 C134 -143.5(4) . . . . ? C139 C114 C128 C119 -5.1(7) . . . . ? C115 C114 C128 C119 -138.0(5) . . . . ? C139 C114 C128 C130 136.6(5) . . . . ? C115 C114 C128 C130 3.7(7) . . . . ? C123 C119 C128 C114 1.6(7) . . . . ? C125 C119 C128 C114 146.0(4) . . . . ? C123 C119 C128 C130 -143.6(5) . . . . ? C125 C119 C128 C130 0.9(6) . . . . ? C127 C93 C129 C151 3.7(7) . . . . ? C104 C93 C129 C151 141.4(4) . . . . ? C127 C93 C129 C100 -136.3(5) . . . . ? C104 C93 C129 C100 1.4(6) . . . . ? C101 C100 C129 C93 0.7(7) . . . . ? C108 C100 C129 C93 143.0(4) . . . . ? C101 C100 C129 C151 -142.1(4) . . . . ? C108 C100 C129 C151 0.2(4) . . . . ? C114 C128 C130 C140 -4.5(7) . . . . ? C119 C128 C130 C140 139.9(6) . . . . ? C114 C128 C130 C143 -144.5(5) . . . . ? C119 C128 C130 C143 -0.2(5) . . . . ? C101 C111 C131 C141 -137.5(5) . . . . ? C124 C111 C131 C141 1.1(7) . . . . ? C101 C111 C131 C117 0.1(6) . . . . ? C124 C111 C131 C117 138.7(4) . . . . ? C108 C117 C131 C111 1.4(6) . . . . ? C96 C117 C131 C111 -143.9(4) . . . . ? C108 C117 C131 C141 145.6(4) . . . . ? C96 C117 C131 C141 0.3(5) . . . . ? C124 C107 C132 C145 143.5(5) . . . . ? C122 C107 C132 C145 -1.4(5) . . . . ? C124 C107 C132 C113 0.7(7) . . . . ? C122 C107 C132 C113 -144.2(4) . . . . ? C98 C113 C132 C145 -137.7(5) . . . . ? C110 C113 C132 C145 1.2(6) . . . . ? C98 C113 C132 C107 -0.1(6) . . . . ? C110 C113 C132 C107 138.8(4) . . . . ? C152 C97 C133 C141 2.2(9) . . . . ? C95 C97 C133 C141 140.2(7) . . . . ? C152 C97 C133 C96 -136.9(7) . . . . ? C95 C97 C133 C96 1.1(8) . . . . ? C135 C96 C133 C97 -1.6(8) . . . . ? C117 C96 C133 C97 141.7(5) . . . . ? C135 C96 C133 C141 -145.4(5) . . . . ? C117 C96 C133 C141 -2.0(5) . . . . ? C126 C127 C134 C115 -5.1(7) . . . . ? C93 C127 C134 C115 134.1(6) . . . . ? C126 C127 C134 C148 -139.4(5) . . . . ? C93 C127 C134 C148 -0.2(6) . . . . ? C144 C115 C134 C127 6.7(8) . . . . ? C114 C115 C134 C127 -140.2(5) . . . . ? C144 C115 C134 C148 145.8(5) . . . . ? C114 C115 C134 C148 -1.2(5) . . . . ? C117 C96 C135 C138 -136.0(6) . . . . ? C133 C96 C135 C138 2.0(7) . . . . ? C117 C96 C135 C146 1.9(7) . . . . ? C133 C96 C135 C146 139.9(5) . . . . ? C119 C123 C136 C139 -1.8(7) . . . . ? C138 C123 C136 C139 -141.2(5) . . . . ? C119 C123 C136 C146 138.8(5) . . . . ? C138 C123 C136 C146 -0.6(5) . . . . ? C145 C116 C137 C150 1.2(7) . . . . ? C109 C116 C137 C150 144.1(5) . . . . ? C145 C116 C137 C121 -142.4(5) . . . . ? C109 C116 C137 C121 0.5(5) . . . . ? C143 C121 C137 C150 -0.9(7) . . . . ? C103 C121 C137 C150 -142.8(5) . . . . ? C143 C121 C137 C116 141.8(5) . . . . ? C103 C121 C137 C116 -0.1(5) . . . . ? C94 C95 C138 C123 3.0(8) . . . . ? C97 C95 C138 C123 -135.9(6) . . . . ? C94 C95 C138 C135 140.2(6) . . . . ? C97 C95 C138 C135 1.3(8) . . . . ? C119 C123 C138 C95 -2.1(7) . . . . ? C136 C123 C138 C95 140.0(5) . . . . ? C119 C123 C138 C135 -143.6(4) . . . . ? C136 C123 C138 C135 -1.4(5) . . . . ? C96 C135 C138 C95 -1.8(8) . . . . ? C146 C135 C138 C95 -141.1(6) . . . . ? C96 C135 C138 C123 142.2(6) . . . . ? C146 C135 C138 C123 3.0(5) . . . . ? C128 C114 C139 C148 -137.4(5) . . . . ? C115 C114 C139 C148 -0.5(6) . . . . ? C128 C114 C139 C136 5.0(7) . . . . ? C115 C114 C139 C136 141.8(4) . . . . ? C123 C136 C139 C148 137.1(5) . . . . ? C146 C136 C139 C148 1.3(7) . . . . ? C123 C136 C139 C114 -1.4(6) . . . . ? C146 C136 C139 C114 -137.2(5) . . . . ? C128 C130 C140 C144 2.3(7) . . . . ? C143 C130 C140 C144 137.5(5) . . . . ? C128 C130 C140 C102 -136.7(5) . . . . ? C143 C130 C140 C102 -1.6(5) . . . . ? C103 C102 C140 C130 0.2(5) . . . . ? C142 C102 C140 C130 144.8(4) . . . . ? C103 C102 C140 C144 -141.8(4) . . . . ? C142 C102 C140 C144 2.9(5) . . . . ? C147 C122 C141 C133 1.7(7) . . . . ? C107 C122 C141 C133 -133.8(6) . . . . ? C147 C122 C141 C131 140.1(5) . . . . ? C107 C122 C141 C131 4.7(7) . . . . ? C97 C133 C141 C122 -1.9(8) . . . . ? C96 C133 C141 C122 142.5(5) . . . . ? C97 C133 C141 C131 -142.1(5) . . . . ? C96 C133 C141 C131 2.3(5) . . . . ? C111 C131 C141 C122 -2.2(7) . . . . ? C117 C131 C141 C122 -144.5(5) . . . . ? C111 C131 C141 C133 140.6(5) . . . . ? C117 C131 C141 C133 -1.7(5) . . . . ? C110 C112 C142 C102 2.0(6) . . . . ? C106 C112 C142 C102 139.6(4) . . . . ? C110 C112 C142 C120 -139.2(5) . . . . ? C106 C112 C142 C120 -1.6(7) . . . . ? C103 C102 C142 C112 -6.0(7) . . . . ? C140 C102 C142 C112 -146.2(4) . . . . ? C103 C102 C142 C120 137.3(5) . . . . ? C140 C102 C142 C120 -2.9(5) . . . . ? C126 C120 C142 C112 1.5(8) . . . . ? C144 C120 C142 C112 144.1(5) . . . . ? C126 C120 C142 C102 -140.6(5) . . . . ? C144 C120 C142 C102 2.0(5) . . . . ? C103 C121 C143 C130 -1.3(6) . . . . ? C137 C121 C143 C130 -138.4(5) . . . . ? C103 C121 C143 C125 137.8(4) . . . . ? C137 C121 C143 C125 0.7(6) . . . . ? C140 C130 C143 C121 2.2(6) . . . . ? C128 C130 C143 C121 143.0(4) . . . . ? C140 C130 C143 C125 -141.4(4) . . . . ? C128 C130 C143 C125 -0.6(5) . . . . ? C94 C125 C143 C121 -1.4(7) . . . . ? C119 C125 C143 C121 -142.2(5) . . . . ? C94 C125 C143 C130 141.9(5) . . . . ? C119 C125 C143 C130 1.1(5) . . . . ? C134 C115 C144 C120 -4.1(7) . . . . ? C114 C115 C144 C120 137.0(5) . . . . ? C134 C115 C144 C140 -142.2(5) . . . . ? C114 C115 C144 C140 -1.1(7) . . . . ? C126 C120 C144 C115 0.3(7) . . . . ? C142 C120 C144 C115 -142.1(5) . . . . ? C126 C120 C144 C140 142.4(5) . . . . ? C142 C120 C144 C140 0.0(5) . . . . ? C130 C140 C144 C115 0.4(7) . . . . ? C102 C140 C144 C115 141.9(5) . . . . ? C130 C140 C144 C120 -143.3(5) . . . . ? C102 C140 C144 C120 -1.9(5) . . . . ? C137 C116 C145 C132 139.3(5) . . . . ? C109 C116 C145 C132 0.6(7) . . . . ? C137 C116 C145 C147 -0.3(7) . . . . ? C109 C116 C145 C147 -139.1(5) . . . . ? C107 C132 C145 C116 -142.5(5) . . . . ? C113 C132 C145 C116 -1.3(7) . . . . ? C107 C132 C145 C147 -0.5(5) . . . . ? C113 C132 C145 C147 140.6(5) . . . . ? C96 C135 C146 C149 -3.5(7) . . . . ? C138 C135 C146 C149 139.3(5) . . . . ? C96 C135 C146 C136 -146.2(4) . . . . ? C138 C135 C146 C136 -3.3(5) . . . . ? C123 C136 C146 C149 -145.6(4) . . . . ? C139 C136 C146 C149 -5.3(7) . . . . ? C123 C136 C146 C135 2.4(5) . . . . ? C139 C136 C146 C135 142.7(5) . . . . ? C116 C145 C147 C152 0.0(7) . . . . ? C132 C145 C147 C152 -142.5(5) . . . . ? C116 C145 C147 C122 144.7(4) . . . . ? C132 C145 C147 C122 2.2(5) . . . . ? C141 C122 C147 C152 -2.0(7) . . . . ? C107 C122 C147 C152 140.1(5) . . . . ? C141 C122 C147 C145 -145.1(5) . . . . ? C107 C122 C147 C145 -3.0(5) . . . . ? C114 C139 C148 C151 142.4(5) . . . . ? C136 C139 C148 C151 1.4(7) . . . . ? C114 C139 C148 C134 -0.2(6) . . . . ? C136 C139 C148 C134 -141.2(5) . . . . ? C127 C134 C148 C139 143.3(4) . . . . ? C115 C134 C148 C139 0.9(5) . . . . ? C127 C134 C148 C151 0.7(7) . . . . ? C115 C134 C148 C151 -141.8(5) . . . . ? C135 C146 C149 C151 -132.5(7) . . . . ? C136 C146 C149 C151 7.2(7) . . . . ? C135 C146 C149 C108 3.2(7) . . . . ? C136 C146 C149 C108 142.9(4) . . . . ? C117 C108 C149 C151 142.0(5) . . . . ? C100 C108 C149 C151 -0.1(5) . . . . ? C117 C108 C149 C146 -1.3(6) . . . . ? C100 C108 C149 C146 -143.4(4) . . . . ? C116 C137 C150 C152 -1.7(8) . . . . ? C121 C137 C150 C152 137.2(6) . . . . ? C116 C137 C150 C94 -137.3(5) . . . . ? C121 C137 C150 C94 1.6(7) . . . . ? C125 C94 C150 C137 -2.2(7) . . . . ? C95 C94 C150 C137 142.7(5) . . . . ? C125 C94 C150 C152 -144.2(5) . . . . ? C95 C94 C150 C152 0.8(6) . . . . ? C146 C149 C151 C129 137.6(5) . . . . ? C108 C149 C151 C129 0.2(5) . . . . ? C146 C149 C151 C148 -4.7(8) . . . . ? C108 C149 C151 C148 -142.1(4) . . . . ? C93 C129 C151 C149 -144.9(4) . . . . ? C100 C129 C151 C149 -0.2(5) . . . . ? C93 C129 C151 C148 -3.0(7) . . . . ? C100 C129 C151 C148 141.7(5) . . . . ? C139 C148 C151 C149 0.0(7) . . . . ? C134 C148 C151 C149 139.1(5) . . . . ? C139 C148 C151 C129 -138.1(5) . . . . ? C134 C148 C151 C129 0.9(7) . . . . ? C145 C147 C152 C97 140.3(6) . . . . ? C122 C147 C152 C97 2.3(8) . . . . ? C145 C147 C152 C150 -0.5(8) . . . . ? C122 C147 C152 C150 -138.4(6) . . . . ? C133 C97 C152 C147 -2.4(9) . . . . ? C95 C97 C152 C147 -144.9(5) . . . . ? C133 C97 C152 C150 141.8(6) . . . . ? C95 C97 C152 C150 -0.7(6) . . . . ? C137 C150 C152 C147 1.4(9) . . . . ? C94 C150 C152 C147 142.7(6) . . . . ? C137 C150 C152 C97 -141.4(6) . . . . ? C94 C150 C152 C97 0.0(6) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? C7S C1S C2S C3S -179.6(2) . . . . ? C1S C2S C3S C4S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C1S 0.0 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? C7S C1S C6S C5S 179.6(2) . . . . ? C2S C1S C7S N1S 83(3) . . . . ? C6S C1S C7S N1S -97(3) . . . . ? C13S C8S C9S C10S 0.0 . . . . ? C14S C8S C9S C10S -178.2(3) . . . . ? C8S C9S C10S C11S 0.0 . . . . ? C9S C10S C11S C12S 0.0 . . . . ? C10S C11S C12S C13S 0.0 . . . . ? C11S C12S C13S C8S 0.0 . . . . ? C9S C8S C13S C12S 0.0 . . . . ? C14S C8S C13S C12S 178.2(3) . . . . ? C20S C15S C16S C17S 0.0 . . . . ? C21S C15S C16S C17S -179.6(3) . . . . ? C15S C16S C17S C18S 0.0 . . . . ? C16S C17S C18S C19S 0.0 . . . . ? C17S C18S C19S C20S 0.0 . . . . ? C18S C19S C20S C15S 0.0 . . . . ? C16S C15S C20S C19S 0.0 . . . . ? C21S C15S C20S C19S 179.6(3) . . . . ? C27S C22S C23S C24S 0.0 . . . . ? C28S C22S C23S C24S 179.3(3) . . . . ? C22S C23S C24S C25S 0.0 . . . . ? C23S C24S C25S C26S 0.0 . . . . ? C24S C25S C26S C27S 0.0 . . . . ? C25S C26S C27S C22S 0.0 . . . . ? C23S C22S C27S C26S 0.0 . . . . ? C28S C22S C27S C26S -179.3(3) . . . . ? C23S C22S C28S N2S -107(5) . . . . ? C27S C22S C28S N2S 72(5) . . . . ? C34S C29S C30S C31S 0.0 . . . . ? C35S C29S C30S C31S 177.5(11) . . . . ? C29S C30S C31S C32S 0.0 . . . . ? C30S C31S C32S C33S 0.0 . . . . ? C31S C32S C33S C34S 0.0 . . . . ? C32S C33S C34S C29S 0.0 . . . . ? C30S C29S C34S C33S 0.0 . . . . ? C35S C29S C34S C33S -177.9(9) . . . . ? C41S C36S C37S C38S 0.0 . . . . ? C42S C36S C37S C38S -178.3(9) . . . . ? C36S C37S C38S C39S 0.0 . . . . ? C37S C38S C39S C40S 0.0 . . . . ? C38S C39S C40S C41S 0.0 . . . . ? C39S C40S C41S C36S 0.0 . . . . ? C37S C36S C41S C40S 0.0 . . . . ? C42S C36S C41S C40S 178.2(9) . . . . ? C43S C44S C45S C46S -171.6(14) . . . . ? C46S C44S C45S C46S 0.4(18) 2_757 . . . ? C44S C45S C46S C44S -0.4(18) . . . 2_757 ? C51S C47S C48S C51S -18.5(15) . . . 2_757 ? C49S C47S C48S C51S 18(10) . . . 2_757 ? C51S C47S C48S C50S -19(2) . . . 2_757 ? C49S C47S C48S C50S 18(11) . . . 2_757 ? C51S C47S C48S C50S -0.1(16) 2_757 . . 2_757 ? C48S C47S C49S C50S -42(12) . . . . ? C51S C47S C49S C50S -3.6(17) . . . . ? C51S C47S C49S C50S -26(3) 2_757 . . . ? C48S C47S C49S C51S -39(10) . . . . ? C51S C47S C49S C51S -22.5(19) 2_757 . . . ? C51S C49S C50S C48S 15.9(13) . . . 2_757 ? C47S C49S C50S C48S 19(3) . . . 2_757 ? C47S C49S C50S C51S 3.5(17) . . . . ? C48S C47S C51S C48S 78(4) . . . 2_757 ? C49S C47S C51S C48S -97(4) . . . 2_757 ? C51S C47S C51S C48S 65(4) 2_757 . . 2_757 ? C48S C47S C51S C49S 175.3(15) . . . . ? C51S C47S C51S C49S 161.6(16) 2_757 . . . ? C48S C47S C51S C47S 13.7(11) . . . 2_757 ? C49S C47S C51S C47S -161.6(16) . . . 2_757 ? C51S C47S C51S C47S 0.0 2_757 . . 2_757 ? C48S C47S C51S C50S 178.5(11) . . . . ? C49S C47S C51S C50S 3.3(16) . . . . ? C51S C47S C51S C50S 164.8(17) 2_757 . . . ? C48S C47S C51S C51S 13.7(11) . . . 2_757 ? C49S C47S C51S C51S -161.6(16) . . . 2_757 ? C50S C49S C51S C48S -23.9(18) . . . 2_757 ? C47S C49S C51S C48S 159.5(15) . . . 2_757 ? C50S C49S C51S C47S 176.6(16) . . . . ? C50S C49S C51S C47S -124(3) . . . 2_757 ? C47S C49S C51S C47S 60(3) . . . 2_757 ? C47S C49S C51S C50S -176.6(16) . . . . ? C50S C49S C51S C51S -166.8(16) . . . 2_757 ? C47S C49S C51S C51S 16.6(14) . . . 2_757 ? C49S C50S C51S C48S 157.5(18) . . . 2_757 ? C49S C50S C51S C47S -3.3(16) . . . . ? C48S C50S C51S C47S -160.8(15) 2_757 . . . ? C48S C50S C51S C49S -157.5(18) 2_757 . . . ? C49S C50S C51S C47S 157.6(19) . . . 2_757 ? C48S C50S C51S C47S 0.1(13) 2_757 . . 2_757 ? C49S C50S C51S C51S 59(5) . . . 2_757 ? C48S C50S C51S C51S -98(5) 2_757 . . 2_757 ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 29.68 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 1.514 _refine_diff_density_min -0.962 _refine_diff_density_rms 0.096