# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Yi Pang' _publ_contact_author_email YP5@UAKRON.EDU _publ_section_title ; A Fluorescent Bis(benzoxazole) Ligand: Toward Binuclear Zn(II)-Zn(II) Assembly ; loop_ _publ_author_name 'Yi Pang' 'Qinghui Chu' 'Doug A. Medvetz' # Attachment 'crystal_4.cif' data_mp1 _database_code_depnum_ccdc_archive 'CCDC 682704' #TrackingRef 'crystal_4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H32 N4 O10 Zn2' _chemical_formula_sum 'C46 H32 N4 O10 Zn2' _chemical_formula_weight 931.50 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' O O 0.0106 0.0060 '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 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.791(3) _cell_length_b 13.602(4) _cell_length_c 16.333(5) _cell_angle_alpha 111.534(4) _cell_angle_beta 91.172(5) _cell_angle_gamma 110.638(4) _cell_volume 2246.2(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5574 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 27.89 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 1.128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8142 _exptl_absorpt_correction_T_max 0.9563 _exptl_absorpt_process_details SADABS _exptl_special_details ; 'PLATON Squeeze was used to remove one fully occupant CHCl3 solvate and one partially occupant CHCl3 solvate. Both molecules were disordered and the partially occupant CHCl3 was disordered across the inversion center.' ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-I CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17903 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0494 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 26.30 _reflns_number_total 9019 _reflns_number_gt 7237 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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. ; _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^)+(0.0500P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9019 _refine_ls_number_parameters 563 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0939 _refine_ls_wR_factor_gt 0.0907 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _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 0.73231(2) 0.65801(2) 0.796998(17) 0.01931(8) Uani 1 1 d . . . Zn2 Zn 0.91261(2) 0.74339(2) 0.674517(17) 0.01895(8) Uani 1 1 d . . . O1 O 0.83294(15) 0.80659(13) 0.78500(10) 0.0209(4) Uani 1 1 d . . . O2 O 0.75087(15) 0.60968(13) 0.66010(10) 0.0209(4) Uani 1 1 d . . . O3 O 0.82105(15) 0.92500(14) 1.05959(10) 0.0221(4) Uani 1 1 d . . . O4 O 0.88256(15) 1.03887(14) 0.66591(11) 0.0219(4) Uani 1 1 d . . . O5 O 0.87580(15) 0.49558(14) 0.41512(10) 0.0217(4) Uani 1 1 d . . . O6 O 0.37564(15) 0.44149(14) 0.65930(11) 0.0238(4) Uani 1 1 d . . . O7 O 0.79943(17) 0.55843(15) 0.82367(11) 0.0276(4) Uani 1 1 d . . . O8 O 0.62804(19) 0.40780(17) 0.79546(14) 0.0399(5) Uani 1 1 d . . . O9 O 1.10804(18) 0.87188(16) 0.72644(12) 0.0349(4) Uani 1 1 d . . . O10 O 1.03523(17) 0.71871(16) 0.75454(13) 0.0360(5) Uani 1 1 d . . . N1 N 0.75616(18) 0.76642(16) 0.93325(12) 0.0204(4) Uani 1 1 d . . . N2 N 0.87445(17) 0.86231(16) 0.63777(13) 0.0196(4) Uani 1 1 d . . . N3 N 0.92981(18) 0.63881(16) 0.55093(13) 0.0196(4) Uani 1 1 d . . . N4 N 0.54694(18) 0.58445(17) 0.74811(13) 0.0207(4) Uani 1 1 d . . . C1 C 0.8117(2) 0.8779(2) 0.96925(15) 0.0205(5) Uani 1 1 d . . . C2 C 0.7652(2) 0.8334(2) 1.08257(16) 0.0220(5) Uani 1 1 d . . . C3 C 0.7244(2) 0.7347(2) 1.00555(15) 0.0205(5) Uani 1 1 d . . . C4 C 0.6614(2) 0.6297(2) 1.00876(16) 0.0256(5) Uani 1 1 d . . . H4 H 0.6346 0.5604 0.9567 0.031 Uiso 1 1 calc R . . C5 C 0.6390(2) 0.6307(2) 1.09228(17) 0.0264(5) Uani 1 1 d . . . H5 H 0.5948 0.5602 1.0971 0.032 Uiso 1 1 calc R . . C6 C 0.6793(2) 0.7318(2) 1.16891(17) 0.0282(6) Uani 1 1 d . . . H6 H 0.6611 0.7285 1.2245 0.034 Uiso 1 1 calc R . . C7 C 0.7451(2) 0.8371(2) 1.16638(16) 0.0262(5) Uani 1 1 d . . . H7 H 0.7742 0.9065 1.2184 0.031 Uiso 1 1 calc R . . C8 C 0.8584(2) 0.95758(19) 0.92713(15) 0.0186(5) Uani 1 1 d . . . C9 C 0.8615(2) 0.91543(19) 0.83409(15) 0.0181(5) Uani 1 1 d . . . C10 C 0.8954(2) 0.9973(2) 0.79527(15) 0.0199(5) Uani 1 1 d . . . C11 C 0.9294(2) 1.1142(2) 0.84880(16) 0.0213(5) Uani 1 1 d . . . H11 H 0.9518 1.1674 0.8214 0.026 Uiso 1 1 calc R . . C12 C 0.9314(2) 1.1547(2) 0.94005(16) 0.0224(5) Uani 1 1 d . . . C13 C 0.8949(2) 1.0751(2) 0.97799(16) 0.0222(5) Uani 1 1 d . . . H13 H 0.8947 1.1011 1.0405 0.027 Uiso 1 1 calc R . . C14 C 0.9695(2) 1.2815(2) 0.99604(17) 0.0294(6) Uani 1 1 d . . . H14A H 0.9045 1.3061 0.9841 0.044 Uiso 1 1 calc R . . H14B H 1.0458 1.3246 0.9807 0.044 Uiso 1 1 calc R . . H14C H 0.9830 1.2959 1.0595 0.044 Uiso 1 1 calc R . . C15 C 0.8855(2) 0.96076(19) 0.69969(15) 0.0186(5) Uani 1 1 d . . . C16 C 0.8604(2) 0.8718(2) 0.55583(15) 0.0199(5) Uani 1 1 d . . . C17 C 0.8651(2) 0.9813(2) 0.57437(15) 0.0210(5) Uani 1 1 d . . . C18 C 0.8579(2) 1.0239(2) 0.51067(17) 0.0259(5) Uani 1 1 d . . . H18 H 0.8626 1.0999 0.5259 0.031 Uiso 1 1 calc R . . C19 C 0.8433(2) 0.9488(2) 0.42308(17) 0.0271(6) Uani 1 1 d . . . H19 H 0.8376 0.9734 0.3763 0.032 Uiso 1 1 calc R . . C20 C 0.8366(2) 0.8369(2) 0.40195(16) 0.0262(5) Uani 1 1 d . . . H20 H 0.8262 0.7874 0.3411 0.031 Uiso 1 1 calc R . . C21 C 0.8447(2) 0.7969(2) 0.46762(16) 0.0235(5) Uani 1 1 d . . . H21 H 0.8398 0.7210 0.4529 0.028 Uiso 1 1 calc R . . C22 C 0.8433(2) 0.5440(2) 0.49575(15) 0.0193(5) Uani 1 1 d . . . C23 C 0.9958(2) 0.5679(2) 0.42174(15) 0.0202(5) Uani 1 1 d . . . C24 C 1.0306(2) 0.6575(2) 0.50571(15) 0.0205(5) Uani 1 1 d . . . C25 C 1.1472(2) 0.7430(2) 0.53070(16) 0.0227(5) Uani 1 1 d . . . H25 H 1.1729 0.8043 0.5881 0.027 Uiso 1 1 calc R . . C26 C 1.2241(2) 0.7353(2) 0.46900(16) 0.0232(5) Uani 1 1 d . . . H26 H 1.3046 0.7931 0.4838 0.028 Uiso 1 1 calc R . . C27 C 1.1873(2) 0.6442(2) 0.38440(16) 0.0244(5) Uani 1 1 d . . . H27 H 1.2439 0.6423 0.3438 0.029 Uiso 1 1 calc R . . C28 C 1.0710(2) 0.5568(2) 0.35810(16) 0.0249(5) Uani 1 1 d . . . H28 H 1.0454 0.4947 0.3011 0.030 Uiso 1 1 calc R . . C29 C 0.7200(2) 0.48440(19) 0.50646(15) 0.0204(5) Uani 1 1 d . . . C30 C 0.6418(2) 0.3869(2) 0.43362(15) 0.0218(5) Uani 1 1 d . . . H30 H 0.6716 0.3637 0.3790 0.026 Uiso 1 1 calc R . . C31 C 0.5234(2) 0.3232(2) 0.43777(16) 0.0243(5) Uani 1 1 d . . . C32 C 0.4813(2) 0.3621(2) 0.51713(16) 0.0228(5) Uani 1 1 d . . . H32 H 0.3991 0.3211 0.5210 0.027 Uiso 1 1 calc R . . C33 C 0.5550(2) 0.4595(2) 0.59199(15) 0.0208(5) Uani 1 1 d . . . C34 C 0.6791(2) 0.52184(19) 0.58942(15) 0.0201(5) Uani 1 1 d . . . C35 C 0.4419(2) 0.2169(2) 0.35844(17) 0.0320(6) Uani 1 1 d . . . H35A H 0.4905 0.1977 0.3114 0.048 Uiso 1 1 calc R . . H35B H 0.3745 0.2312 0.3355 0.048 Uiso 1 1 calc R . . H35C H 0.4081 0.1529 0.3769 0.048 Uiso 1 1 calc R . . C36 C 0.4991(2) 0.4987(2) 0.66963(16) 0.0214(5) Uani 1 1 d . . . C37 C 0.4479(2) 0.5854(2) 0.79422(16) 0.0236(5) Uani 1 1 d . . . C38 C 0.3430(2) 0.4973(2) 0.73842(16) 0.0240(5) Uani 1 1 d . . . C39 C 0.2268(2) 0.4726(2) 0.76062(18) 0.0303(6) Uani 1 1 d . . . H39 H 0.1565 0.4108 0.7208 0.036 Uiso 1 1 calc R . . C40 C 0.2197(3) 0.5438(3) 0.84462(19) 0.0353(6) Uani 1 1 d . . . H40 H 0.1420 0.5314 0.8634 0.042 Uiso 1 1 calc R . . C41 C 0.3244(3) 0.6333(3) 0.90231(19) 0.0353(6) Uani 1 1 d . . . H41 H 0.3162 0.6799 0.9598 0.042 Uiso 1 1 calc R . . C42 C 0.4403(2) 0.6566(2) 0.87848(17) 0.0285(6) Uani 1 1 d . . . H42 H 0.5110 0.7184 0.9179 0.034 Uiso 1 1 calc R . . C43 C 0.7388(3) 0.4622(2) 0.82359(16) 0.0277(6) Uani 1 1 d . . . C44 C 0.8115(3) 0.4134(3) 0.8638(2) 0.0472(8) Uani 1 1 d . . . H44A H 0.8319 0.4559 0.9288 0.071 Uiso 1 1 calc R . . H44B H 0.8876 0.4202 0.8389 0.071 Uiso 1 1 calc R . . H44C H 0.7621 0.3324 0.8495 0.071 Uiso 1 1 calc R . . C45 C 1.1214(2) 0.8063(2) 0.75985(15) 0.0238(5) Uani 1 1 d . . . C46 C 1.2494(3) 0.8337(3) 0.8050(2) 0.0405(7) Uani 1 1 d . . . H46A H 1.2445 0.7806 0.8335 0.061 Uiso 1 1 calc R . . H46B H 1.2828 0.9125 0.8504 0.061 Uiso 1 1 calc R . . H46C H 1.3033 0.8256 0.7603 0.061 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 Zn1 0.02336(15) 0.01668(15) 0.01598(14) 0.00670(11) 0.00363(11) 0.00543(11) Zn2 0.02424(15) 0.01617(15) 0.01675(14) 0.00677(11) 0.00553(11) 0.00785(11) O1 0.0284(9) 0.0141(8) 0.0178(8) 0.0054(7) 0.0078(7) 0.0063(7) O2 0.0237(9) 0.0174(8) 0.0161(8) 0.0047(7) 0.0029(7) 0.0039(7) O3 0.0256(9) 0.0221(9) 0.0157(8) 0.0065(7) 0.0025(7) 0.0073(7) O4 0.0279(9) 0.0192(8) 0.0244(9) 0.0131(7) 0.0078(7) 0.0106(7) O5 0.0278(9) 0.0202(9) 0.0178(8) 0.0068(7) 0.0065(7) 0.0108(7) O6 0.0209(9) 0.0261(9) 0.0237(9) 0.0106(7) 0.0027(7) 0.0077(7) O7 0.0366(10) 0.0261(10) 0.0220(9) 0.0097(8) 0.0032(8) 0.0143(8) O8 0.0397(12) 0.0330(11) 0.0507(13) 0.0200(10) 0.0127(10) 0.0145(9) O9 0.0439(12) 0.0330(11) 0.0251(10) 0.0068(8) 0.0050(8) 0.0169(9) O10 0.0303(10) 0.0323(11) 0.0353(11) 0.0060(9) 0.0025(8) 0.0088(9) N1 0.0251(11) 0.0192(10) 0.0164(10) 0.0075(8) 0.0048(8) 0.0073(9) N2 0.0206(10) 0.0198(10) 0.0194(10) 0.0105(9) 0.0044(8) 0.0060(8) N3 0.0236(10) 0.0186(10) 0.0205(10) 0.0103(8) 0.0078(8) 0.0098(8) N4 0.0237(10) 0.0207(10) 0.0193(10) 0.0098(8) 0.0053(8) 0.0085(8) C1 0.0208(12) 0.0223(13) 0.0165(11) 0.0049(10) 0.0020(9) 0.0091(10) C2 0.0207(12) 0.0239(13) 0.0219(12) 0.0104(10) 0.0035(10) 0.0077(10) C3 0.0228(12) 0.0250(13) 0.0155(11) 0.0090(10) 0.0053(9) 0.0104(10) C4 0.0315(14) 0.0236(13) 0.0204(12) 0.0090(11) 0.0039(10) 0.0089(11) C5 0.0259(13) 0.0271(14) 0.0281(13) 0.0161(11) 0.0053(10) 0.0070(11) C6 0.0278(14) 0.0391(16) 0.0226(13) 0.0173(12) 0.0068(10) 0.0131(12) C7 0.0276(13) 0.0310(14) 0.0154(12) 0.0067(11) 0.0022(10) 0.0090(11) C8 0.0186(11) 0.0184(12) 0.0174(11) 0.0057(9) 0.0025(9) 0.0070(9) C9 0.0169(11) 0.0170(11) 0.0191(11) 0.0058(9) 0.0043(9) 0.0066(9) C10 0.0207(12) 0.0190(12) 0.0208(12) 0.0073(10) 0.0038(9) 0.0094(10) C11 0.0194(12) 0.0206(12) 0.0227(12) 0.0094(10) 0.0004(9) 0.0058(10) C12 0.0208(12) 0.0188(12) 0.0225(12) 0.0035(10) -0.0013(10) 0.0074(10) C13 0.0219(12) 0.0226(13) 0.0187(12) 0.0041(10) 0.0015(9) 0.0092(10) C14 0.0346(15) 0.0193(13) 0.0288(14) 0.0051(11) 0.0027(11) 0.0092(11) C15 0.0164(11) 0.0175(12) 0.0221(12) 0.0103(10) 0.0033(9) 0.0041(9) C16 0.0157(11) 0.0230(12) 0.0212(12) 0.0107(10) 0.0028(9) 0.0057(9) C17 0.0165(11) 0.0257(13) 0.0223(12) 0.0117(10) 0.0036(9) 0.0075(10) C18 0.0245(13) 0.0287(14) 0.0328(14) 0.0185(12) 0.0061(11) 0.0128(11) C19 0.0242(13) 0.0366(15) 0.0297(14) 0.0222(12) 0.0056(11) 0.0128(11) C20 0.0261(13) 0.0319(14) 0.0195(12) 0.0115(11) 0.0012(10) 0.0089(11) C21 0.0218(12) 0.0205(12) 0.0264(13) 0.0107(11) 0.0015(10) 0.0049(10) C22 0.0267(13) 0.0186(12) 0.0172(11) 0.0085(10) 0.0062(9) 0.0124(10) C23 0.0244(12) 0.0176(12) 0.0196(12) 0.0086(10) 0.0027(10) 0.0081(10) C24 0.0292(13) 0.0196(12) 0.0200(12) 0.0115(10) 0.0076(10) 0.0137(10) C25 0.0292(13) 0.0191(12) 0.0210(12) 0.0095(10) 0.0038(10) 0.0093(10) C26 0.0212(12) 0.0231(13) 0.0301(13) 0.0139(11) 0.0081(10) 0.0105(10) C27 0.0282(13) 0.0278(13) 0.0258(13) 0.0134(11) 0.0108(10) 0.0174(11) C28 0.0347(14) 0.0252(13) 0.0199(12) 0.0076(10) 0.0069(10) 0.0187(11) C29 0.0263(13) 0.0173(12) 0.0195(12) 0.0090(10) 0.0030(10) 0.0090(10) C30 0.0284(13) 0.0235(13) 0.0175(12) 0.0085(10) 0.0036(10) 0.0142(11) C31 0.0272(13) 0.0206(13) 0.0241(13) 0.0074(10) 0.0001(10) 0.0099(10) C32 0.0262(13) 0.0180(12) 0.0228(12) 0.0080(10) 0.0008(10) 0.0071(10) C33 0.0244(12) 0.0171(12) 0.0214(12) 0.0084(10) 0.0015(10) 0.0079(10) C34 0.0241(12) 0.0178(12) 0.0207(12) 0.0104(10) 0.0028(10) 0.0078(10) C35 0.0294(14) 0.0281(14) 0.0286(14) 0.0038(12) 0.0003(11) 0.0082(12) C36 0.0219(12) 0.0209(12) 0.0262(13) 0.0155(11) 0.0029(10) 0.0073(10) C37 0.0254(13) 0.0261(13) 0.0270(13) 0.0164(11) 0.0081(10) 0.0124(11) C38 0.0269(13) 0.0282(13) 0.0238(13) 0.0150(11) 0.0060(10) 0.0135(11) C39 0.0255(14) 0.0337(15) 0.0360(15) 0.0191(13) 0.0079(11) 0.0107(12) C40 0.0304(15) 0.0458(17) 0.0417(16) 0.0255(14) 0.0169(13) 0.0191(13) C41 0.0382(16) 0.0414(17) 0.0341(15) 0.0156(13) 0.0169(13) 0.0230(14) C42 0.0337(14) 0.0265(14) 0.0263(13) 0.0098(11) 0.0090(11) 0.0132(12) C43 0.0394(16) 0.0256(14) 0.0173(12) 0.0048(11) 0.0088(11) 0.0154(12) C44 0.065(2) 0.0351(17) 0.0426(18) 0.0180(15) -0.0015(16) 0.0184(16) C45 0.0318(14) 0.0206(13) 0.0131(11) 0.0012(10) 0.0038(10) 0.0094(11) C46 0.0350(16) 0.0472(18) 0.0375(17) 0.0133(14) 0.0020(13) 0.0176(14) _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 O7 1.9559(17) . ? Zn1 O1 2.0349(16) . ? Zn1 N4 2.053(2) . ? Zn1 N1 2.116(2) . ? Zn1 O2 2.1265(17) . ? Zn2 O2 2.0549(17) . ? Zn2 N3 2.0619(19) . ? Zn2 O1 2.0923(16) . ? Zn2 N2 2.096(2) . ? Zn2 O10 2.121(2) . ? Zn2 O9 2.253(2) . ? O1 C9 1.309(3) . ? O2 C34 1.308(3) . ? O3 C1 1.360(3) . ? O3 C2 1.379(3) . ? O4 C15 1.375(3) . ? O4 C17 1.380(3) . ? O5 C22 1.370(3) . ? O5 C23 1.384(3) . ? O6 C36 1.360(3) . ? O6 C38 1.379(3) . ? O7 C43 1.250(3) . ? O8 C43 1.228(3) . ? O9 C45 1.254(3) . ? O10 C45 1.236(3) . ? N1 C1 1.305(3) . ? N1 C3 1.414(3) . ? N2 C15 1.308(3) . ? N2 C16 1.403(3) . ? N3 C22 1.303(3) . ? N3 C24 1.408(3) . ? N4 C36 1.316(3) . ? N4 C37 1.404(3) . ? C1 C8 1.447(3) . ? C2 C3 1.378(3) . ? C2 C7 1.380(3) . ? C3 C4 1.379(3) . ? C4 C5 1.391(3) . ? C4 H4 0.9500 . ? C5 C6 1.391(4) . ? C5 H5 0.9500 . ? C6 C7 1.384(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C13 1.398(3) . ? C8 C9 1.420(3) . ? C9 C10 1.420(3) . ? C10 C11 1.403(3) . ? C10 C15 1.442(3) . ? C11 C12 1.383(3) . ? C11 H11 0.9500 . ? C12 C13 1.384(3) . ? C12 C14 1.515(3) . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C16 C17 1.386(3) . ? C16 C21 1.388(3) . ? C17 C18 1.379(3) . ? C18 C19 1.383(4) . ? C18 H18 0.9500 . ? C19 C20 1.404(4) . ? C19 H19 0.9500 . ? C20 C21 1.384(3) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C29 1.443(3) . ? C23 C28 1.381(3) . ? C23 C24 1.390(3) . ? C24 C25 1.383(3) . ? C25 C26 1.369(3) . ? C25 H25 0.9500 . ? C26 C27 1.404(3) . ? C26 H26 0.9500 . ? C27 C28 1.389(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.400(3) . ? C29 C34 1.421(3) . ? C30 C31 1.377(3) . ? C30 H30 0.9500 . ? C31 C32 1.384(3) . ? C31 C35 1.512(3) . ? C32 C33 1.401(3) . ? C32 H32 0.9500 . ? C33 C34 1.420(3) . ? C33 C36 1.453(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C37 C38 1.379(4) . ? C37 C42 1.389(3) . ? C38 C39 1.380(4) . ? C39 C40 1.383(4) . ? C39 H39 0.9500 . ? C40 C41 1.395(4) . ? C40 H40 0.9500 . ? C41 C42 1.387(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.519(4) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.522(4) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? 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 O7 Zn1 O1 125.47(7) . . ? O7 Zn1 N4 114.91(8) . . ? O1 Zn1 N4 117.86(7) . . ? O7 Zn1 N1 93.47(7) . . ? O1 Zn1 N1 83.82(7) . . ? N4 Zn1 N1 107.10(8) . . ? O7 Zn1 O2 98.22(7) . . ? O1 Zn1 O2 74.52(6) . . ? N4 Zn1 O2 84.41(7) . . ? N1 Zn1 O2 158.33(7) . . ? O2 Zn2 N3 85.92(7) . . ? O2 Zn2 O1 74.85(6) . . ? N3 Zn2 O1 160.06(7) . . ? O2 Zn2 N2 109.39(7) . . ? N3 Zn2 N2 98.69(8) . . ? O1 Zn2 N2 83.12(7) . . ? O2 Zn2 O10 101.27(7) . . ? N3 Zn2 O10 98.29(8) . . ? O1 Zn2 O10 90.72(7) . . ? N2 Zn2 O10 145.77(8) . . ? O2 Zn2 O9 160.33(7) . . ? N3 Zn2 O9 100.81(7) . . ? O1 Zn2 O9 99.10(7) . . ? N2 Zn2 O9 88.03(7) . . ? O10 Zn2 O9 59.65(7) . . ? C9 O1 Zn1 134.56(14) . . ? C9 O1 Zn2 124.72(14) . . ? Zn1 O1 Zn2 100.08(7) . . ? C34 O2 Zn2 131.75(15) . . ? C34 O2 Zn1 129.92(15) . . ? Zn2 O2 Zn1 98.32(6) . . ? C1 O3 C2 105.00(18) . . ? C15 O4 C17 104.90(17) . . ? C22 O5 C23 104.88(18) . . ? C36 O6 C38 105.12(18) . . ? C43 O7 Zn1 126.21(18) . . ? C45 O9 Zn2 85.82(15) . . ? C45 O10 Zn2 92.31(16) . . ? C1 N1 C3 105.12(19) . . ? C1 N1 Zn1 126.63(16) . . ? C3 N1 Zn1 128.10(15) . . ? C15 N2 C16 106.22(19) . . ? C15 N2 Zn2 119.36(15) . . ? C16 N2 Zn2 133.13(16) . . ? C22 N3 C24 105.88(19) . . ? C22 N3 Zn2 125.56(16) . . ? C24 N3 Zn2 128.39(16) . . ? C36 N4 C37 105.5(2) . . ? C36 N4 Zn1 122.37(16) . . ? C37 N4 Zn1 129.45(16) . . ? N1 C1 O3 114.1(2) . . ? N1 C1 C8 129.7(2) . . ? O3 C1 C8 116.1(2) . . ? C3 C2 O3 108.2(2) . . ? C3 C2 C7 124.4(2) . . ? O3 C2 C7 127.4(2) . . ? C2 C3 C4 120.5(2) . . ? C2 C3 N1 107.6(2) . . ? C4 C3 N1 131.8(2) . . ? C3 C4 C5 116.4(2) . . ? C3 C4 H4 121.8 . . ? C5 C4 H4 121.8 . . ? C4 C5 C6 122.0(2) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C7 C6 C5 121.8(2) . . ? C7 C6 H6 119.1 . . ? C5 C6 H6 119.1 . . ? C2 C7 C6 114.9(2) . . ? C2 C7 H7 122.5 . . ? C6 C7 H7 122.5 . . ? C13 C8 C9 120.8(2) . . ? C13 C8 C1 119.4(2) . . ? C9 C8 C1 119.7(2) . . ? O1 C9 C8 122.6(2) . . ? O1 C9 C10 120.7(2) . . ? C8 C9 C10 116.7(2) . . ? C11 C10 C9 120.3(2) . . ? C11 C10 C15 119.0(2) . . ? C9 C10 C15 120.5(2) . . ? C12 C11 C10 122.4(2) . . ? C12 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? C11 C12 C13 117.7(2) . . ? C11 C12 C14 121.0(2) . . ? C13 C12 C14 121.3(2) . . ? C12 C13 C8 122.0(2) . . ? C12 C13 H13 119.0 . . ? C8 C13 H13 119.0 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 O4 113.16(19) . . ? N2 C15 C10 130.4(2) . . ? O4 C15 C10 116.4(2) . . ? C17 C16 C21 119.4(2) . . ? C17 C16 N2 107.4(2) . . ? C21 C16 N2 133.2(2) . . ? C18 C17 O4 127.1(2) . . ? C18 C17 C16 124.5(2) . . ? O4 C17 C16 108.28(19) . . ? C17 C18 C19 115.6(2) . . ? C17 C18 H18 122.2 . . ? C19 C18 H18 122.2 . . ? C18 C19 C20 121.3(2) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C21 C20 C19 121.6(2) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C20 C21 C16 117.6(2) . . ? C20 C21 H21 121.2 . . ? C16 C21 H21 121.2 . . ? N3 C22 O5 113.8(2) . . ? N3 C22 C29 130.0(2) . . ? O5 C22 C29 116.2(2) . . ? C28 C23 O5 127.8(2) . . ? C28 C23 C24 124.2(2) . . ? O5 C23 C24 108.0(2) . . ? C25 C24 C23 120.4(2) . . ? C25 C24 N3 132.1(2) . . ? C23 C24 N3 107.5(2) . . ? C26 C25 C24 117.0(2) . . ? C26 C25 H25 121.5 . . ? C24 C25 H25 121.5 . . ? C25 C26 C27 121.8(2) . . ? C25 C26 H26 119.1 . . ? C27 C26 H26 119.1 . . ? C28 C27 C26 122.2(2) . . ? C28 C27 H27 118.9 . . ? C26 C27 H27 118.9 . . ? C23 C28 C27 114.4(2) . . ? C23 C28 H28 122.8 . . ? C27 C28 H28 122.8 . . ? C30 C29 C34 120.4(2) . . ? C30 C29 C22 118.5(2) . . ? C34 C29 C22 121.1(2) . . ? C31 C30 C29 122.8(2) . . ? C31 C30 H30 118.6 . . ? C29 C30 H30 118.6 . . ? C30 C31 C32 117.1(2) . . ? C30 C31 C35 121.5(2) . . ? C32 C31 C35 121.4(2) . . ? C31 C32 C33 122.7(2) . . ? C31 C32 H32 118.7 . . ? C33 C32 H32 118.7 . . ? C32 C33 C34 120.4(2) . . ? C32 C33 C36 118.3(2) . . ? C34 C33 C36 121.2(2) . . ? O2 C34 C33 121.1(2) . . ? O2 C34 C29 122.3(2) . . ? C33 C34 C29 116.6(2) . . ? C31 C35 H35A 109.5 . . ? C31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N4 C36 O6 113.5(2) . . ? N4 C36 C33 130.8(2) . . ? O6 C36 C33 115.6(2) . . ? C38 C37 C42 120.0(2) . . ? C38 C37 N4 107.7(2) . . ? C42 C37 N4 132.3(2) . . ? O6 C38 C37 108.2(2) . . ? O6 C38 C39 127.5(2) . . ? C37 C38 C39 124.3(2) . . ? C38 C39 C40 115.6(3) . . ? C38 C39 H39 122.2 . . ? C40 C39 H39 122.2 . . ? C39 C40 C41 121.3(3) . . ? C39 C40 H40 119.4 . . ? C41 C40 H40 119.4 . . ? C42 C41 C40 122.1(3) . . ? C42 C41 H41 118.9 . . ? C40 C41 H41 118.9 . . ? C41 C42 C37 116.8(3) . . ? C41 C42 H42 121.6 . . ? C37 C42 H42 121.6 . . ? O8 C43 O7 125.3(3) . . ? O8 C43 C44 119.5(3) . . ? O7 C43 C44 115.2(3) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O10 C45 O9 122.1(2) . . ? O10 C45 C46 119.3(2) . . ? O9 C45 C46 118.5(2) . . ? 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 . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.050 0.722 0.280 7.9 -0.7 2 0.500 1.000 0.349 409.0 153.7 3 0.954 0.279 0.721 7.9 -0.6 _platon_squeeze_details ; ? ; _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.518 _refine_diff_density_min -0.271 _refine_diff_density_rms 0.072 # Attachment 'crystal_5.cif' data_dm _database_code_depnum_ccdc_archive 'CCDC 682705' #TrackingRef 'crystal_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C84 H52 N8 O12 Zn2, C3 H6 O' _chemical_formula_sum 'C87 H58 N8 O13 Zn2' _chemical_formula_weight 1554.15 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' O O 0.0106 0.0060 '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 Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall -C2yc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.694(8) _cell_length_b 16.321(3) _cell_length_c 23.781(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.896(4) _cell_angle_gamma 90.00 _cell_volume 13853(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6719 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.05 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.490 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6400 _exptl_absorpt_coefficient_mu 0.770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8132 _exptl_absorpt_correction_T_max 0.9552 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 54446 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_sigmaI/netI 0.0589 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 26.30 _reflns_number_total 14076 _reflns_number_gt 9781 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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. ; _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^)+(0.0747P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14076 _refine_ls_number_parameters 997 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1351 _refine_ls_wR_factor_gt 0.1216 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _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 0.170876(10) 0.88342(2) 0.431912(14) 0.02176(10) Uani 1 1 d . . . Zn2 Zn 0.080607(10) 0.87430(2) 0.432701(14) 0.02135(10) Uani 1 1 d . . . O1 O 0.12422(6) 0.87712(13) 0.37373(8) 0.0237(5) Uani 1 1 d . . . O2 O 0.12612(6) 0.85593(13) 0.48097(8) 0.0221(5) Uani 1 1 d . . . O3 O 0.21124(6) 0.89501(12) 0.48932(8) 0.0220(5) Uani 1 1 d . . . O4 O 0.04601(6) 0.86716(13) 0.49683(8) 0.0236(5) Uani 1 1 d . . . O5 O 0.02079(6) 0.75723(13) 0.56803(9) 0.0263(5) Uani 1 1 d . . . O6 O 0.12050(7) 0.65953(16) 0.58943(11) 0.0449(7) Uani 1 1 d . . . O7 O 0.19366(6) 0.63949(13) 0.48688(9) 0.0278(5) Uani 1 1 d . . . O8 O 0.24107(7) 1.00519(15) 0.64318(10) 0.0381(6) Uani 1 1 d . . . O9 O 0.21128(6) 0.95868(13) 0.27370(8) 0.0241(5) Uani 1 1 d . . . O10 O 0.13946(6) 1.09397(13) 0.53607(9) 0.0268(5) Uani 1 1 d . . . O11 O 0.04071(6) 0.72694(12) 0.29926(8) 0.0225(5) Uani 1 1 d . . . O12 O 0.05194(6) 1.11855(13) 0.46005(9) 0.0261(5) Uani 1 1 d . . . O13 O 0.89796(9) 0.5551(2) 0.29236(13) 0.0646(9) Uani 1 1 d . . . N1 N 0.18709(7) 0.75274(16) 0.43377(11) 0.0233(6) Uani 1 1 d . . . N2 N 0.19770(7) 0.93228(15) 0.36348(10) 0.0221(6) Uani 1 1 d . . . N3 N 0.05662(7) 0.79033(15) 0.37963(10) 0.0213(6) Uani 1 1 d . . . N4 N 0.06201(7) 0.99366(16) 0.42422(10) 0.0228(6) Uani 1 1 d . . . N5 N 0.15005(7) 1.01136(16) 0.46279(11) 0.0239(6) Uani 1 1 d . . . N6 N 0.03673(7) 0.78228(16) 0.65828(11) 0.0262(6) Uani 1 1 d . . . N7 N 0.10029(6) 0.70730(13) 0.50575(9) 0.0133(5) Uani 1 1 d . . . N8 N 0.22799(7) 1.02833(14) 0.55174(10) 0.0180(5) Uani 1 1 d . . . C1 C 0.21503(8) 0.85066(19) 0.53411(13) 0.0221(7) Uani 1 1 d . . . C2 C 0.05396(8) 1.03583(19) 0.46952(13) 0.0239(7) Uani 1 1 d . . . C3 C 0.15665(8) 0.87627(19) 0.28727(12) 0.0225(7) Uani 1 1 d . . . C4 C 0.11471(8) 0.72367(19) 0.55815(13) 0.0241(7) Uani 1 1 d . . . C5 C 0.14160(8) 0.9633(2) 0.61384(13) 0.0232(7) Uani 1 1 d . . . H5 H 0.1469 1.0171 0.6269 0.028 Uiso 1 1 calc R . . C6 C 0.14262(8) 1.01565(19) 0.51577(13) 0.0224(7) Uani 1 1 d . . . C7 C 0.03539(8) 0.89867(18) 0.59260(13) 0.0215(7) Uani 1 1 d . . . C8 C 0.19645(8) 0.72311(19) 0.48327(13) 0.0238(7) Uani 1 1 d . . . C9 C 0.01882(8) 0.68404(19) 0.59702(13) 0.0237(7) Uani 1 1 d . . . C10 C 0.18771(8) 0.92251(19) 0.31110(13) 0.0222(7) Uani 1 1 d . . . C11 C 0.10123(9) 0.77840(19) 0.23993(13) 0.0255(7) Uani 1 1 d . . . H11 H 0.0823 0.7441 0.2241 0.031 Uiso 1 1 calc R . . C12 C 0.03658(8) 1.03948(19) 0.62440(13) 0.0245(7) Uani 1 1 d . . . C13 C 0.12894(8) 0.82332(19) 0.63251(13) 0.0225(7) Uani 1 1 d . . . H13 H 0.1261 0.7798 0.6587 0.027 Uiso 1 1 calc R . . C14 C 0.12829(8) 0.87104(19) 0.53564(12) 0.0199(6) Uani 1 1 d . . . C15 C 0.09724(9) 0.6238(2) 0.50419(14) 0.0272(7) Uani 1 1 d . . . C16 C -0.01818(9) 0.66247(18) 0.33063(13) 0.0235(7) Uani 1 1 d . . . H16 H -0.0245 0.6377 0.2956 0.028 Uiso 1 1 calc R . . C17 C 0.04695(8) 1.00721(18) 0.52586(13) 0.0207(6) Uani 1 1 d . . . C18 C 0.15787(9) 1.1263(2) 0.39131(14) 0.0309(8) Uani 1 1 d . . . H18 H 0.1624 1.0929 0.3594 0.037 Uiso 1 1 calc R . . C19 C 0.15180(8) 1.09214(19) 0.44419(14) 0.0237(7) Uani 1 1 d . . . C20 C 0.12330(8) 0.80755(18) 0.57542(12) 0.0206(6) Uani 1 1 d . . . C21 C 0.03254(8) 0.9561(2) 0.63471(13) 0.0249(7) Uani 1 1 d . . . H21 H 0.0277 0.9382 0.6719 0.030 Uiso 1 1 calc R . . C22 C 0.23898(8) 0.99398(18) 0.30710(13) 0.0230(7) Uani 1 1 d . . . C23 C 0.14553(9) 1.1428(2) 0.48956(14) 0.0286(7) Uani 1 1 d . . . C24 C 0.22619(8) 0.88599(19) 0.58625(13) 0.0236(7) Uani 1 1 d . . . C25 C 0.17860(8) 0.6831(2) 0.40093(14) 0.0263(7) Uani 1 1 d . . . C26 C 0.21281(9) 0.7180(2) 0.58369(13) 0.0267(7) Uani 1 1 d . . . H26 H 0.2085 0.6606 0.5824 0.032 Uiso 1 1 calc R . . C27 C 0.06576(8) 0.77658(18) 0.32707(12) 0.0217(7) Uani 1 1 d . . . C28 C 0.20833(8) 0.76430(19) 0.53444(13) 0.0223(7) Uani 1 1 d . . . C29 C 0.25536(9) 1.00442(19) 0.40526(14) 0.0263(7) Uani 1 1 d . . . H29 H 0.2505 0.9941 0.4438 0.032 Uiso 1 1 calc R . . C30 C 0.04299(8) 0.92184(19) 0.53576(13) 0.0204(6) Uani 1 1 d . . . C31 C 0.13851(8) 0.90023(19) 0.65222(13) 0.0229(7) Uani 1 1 d . . . C32 C 0.02319(8) 0.74687(18) 0.38800(12) 0.0214(7) Uani 1 1 d . . . C33 C 0.05828(9) 1.1272(2) 0.40324(14) 0.0275(7) Uani 1 1 d . . . C34 C 0.13131(9) 0.8007(2) 0.20697(13) 0.0270(7) Uani 1 1 d . . . C35 C 0.06904(9) 1.0417(2) 0.32297(14) 0.0338(8) Uani 1 1 d . . . H35 H 0.0732 0.9894 0.3067 0.041 Uiso 1 1 calc R . . C36 C 0.23526(9) 1.1026(2) 0.57721(14) 0.0276(7) Uani 1 1 d . . . C37 C 0.15840(9) 0.8504(2) 0.23125(13) 0.0262(7) Uani 1 1 d . . . H37 H 0.1789 0.8675 0.2092 0.031 Uiso 1 1 calc R . . C38 C 0.23174(8) 0.9734(2) 0.59290(14) 0.0276(7) Uani 1 1 d . . . C39 C 0.04376(8) 1.06372(19) 0.57000(13) 0.0242(7) Uani 1 1 d . . . H39 H 0.0466 1.1204 0.5622 0.029 Uiso 1 1 calc R . . C40 C 0.18262(9) 0.6147(2) 0.43426(14) 0.0273(7) Uani 1 1 d . . . C41 C 0.23022(9) 0.8375(2) 0.63437(13) 0.0268(7) Uani 1 1 d . . . H41 H 0.2380 0.8627 0.6686 0.032 Uiso 1 1 calc R . . C42 C 0.23123(8) 0.97840(18) 0.36213(13) 0.0212(7) Uani 1 1 d . . . C43 C 0.12597(8) 0.85407(19) 0.32149(13) 0.0226(7) Uani 1 1 d . . . C44 C 0.13701(8) 0.94938(19) 0.55600(12) 0.0213(7) Uani 1 1 d . . . C45 C 0.06433(8) 1.0512(2) 0.38053(13) 0.0257(7) Uani 1 1 d . . . C46 C 0.00087(8) 0.73878(19) 0.43496(13) 0.0242(7) Uani 1 1 d . . . H46 H 0.0072 0.7640 0.4698 0.029 Uiso 1 1 calc R . . C47 C 0.28684(9) 1.0462(2) 0.38809(14) 0.0314(8) Uani 1 1 d . . . H47 H 0.3042 1.0652 0.4158 0.038 Uiso 1 1 calc R . . C48 C -0.04061(9) 0.65440(19) 0.37718(13) 0.0261(7) Uani 1 1 d . . . H48 H -0.0629 0.6227 0.3745 0.031 Uiso 1 1 calc R . . C49 C 0.01380(8) 0.70855(18) 0.33817(12) 0.0220(7) Uani 1 1 d . . . C50 C 0.03168(8) 0.81264(19) 0.60858(13) 0.0229(7) Uani 1 1 d . . . C51 C 0.02839(9) 0.6992(2) 0.65228(14) 0.0283(7) Uani 1 1 d . . . C52 C 0.09775(8) 0.80454(19) 0.29543(12) 0.0220(7) Uani 1 1 d . . . C53 C 0.24344(9) 1.0887(2) 0.63370(13) 0.0263(7) Uani 1 1 d . . . C54 C 0.16971(9) 0.6751(2) 0.34380(15) 0.0327(8) Uani 1 1 d . . . H54 H 0.1673 0.7213 0.3197 0.039 Uiso 1 1 calc R . . C55 C 0.06217(10) 1.1891(2) 0.31433(16) 0.0403(9) Uani 1 1 d . . . H55 H 0.0615 1.2360 0.2907 0.048 Uiso 1 1 calc R . . C56 C 0.17750(9) 0.5356(2) 0.41550(16) 0.0363(9) Uani 1 1 d . . . H56 H 0.1802 0.4896 0.4397 0.044 Uiso 1 1 calc R . . C57 C 0.27035(9) 1.0359(2) 0.28874(14) 0.0291(7) Uani 1 1 d . . . H57 H 0.2751 1.0459 0.2502 0.035 Uiso 1 1 calc R . . C58 C 0.16828(10) 0.5276(2) 0.35948(17) 0.0402(9) Uani 1 1 d . . . H58 H 0.1643 0.4744 0.3443 0.048 Uiso 1 1 calc R . . C59 C 0.05787(9) 1.1991(2) 0.37205(15) 0.0354(8) Uani 1 1 d . . . H59 H 0.0549 1.2514 0.3889 0.042 Uiso 1 1 calc R . . C60 C 0.14473(10) 1.2269(2) 0.48675(16) 0.0384(9) Uani 1 1 d . . . H60 H 0.1404 1.2601 0.5188 0.046 Uiso 1 1 calc R . . C61 C 0.00851(10) 0.6083(2) 0.57615(15) 0.0321(8) Uani 1 1 d . . . H61 H 0.0020 0.6001 0.5377 0.039 Uiso 1 1 calc R . . C62 C 0.10970(9) 0.5930(2) 0.55509(14) 0.0273(7) Uani 1 1 d . . . C63 C 0.22331(9) 0.7541(2) 0.63406(13) 0.0276(7) Uani 1 1 d . . . C64 C 0.11110(10) 0.5099(2) 0.56533(17) 0.0396(9) Uani 1 1 d . . . H64 H 0.1198 0.4881 0.6002 0.047 Uiso 1 1 calc R . . C65 C 0.06738(9) 1.1123(2) 0.29049(15) 0.0373(9) Uani 1 1 d . . . H65 H 0.0699 1.1079 0.2509 0.045 Uiso 1 1 calc R . . C66 C 0.15063(10) 1.2599(2) 0.43387(17) 0.0414(9) Uani 1 1 d . . . H66 H 0.1502 1.3178 0.4293 0.050 Uiso 1 1 calc R . . C67 C 0.15708(10) 1.2105(2) 0.38731(15) 0.0360(9) Uani 1 1 d . . . H67 H 0.1610 1.2355 0.3518 0.043 Uiso 1 1 calc R . . C68 C 0.00826(10) 0.5458(2) 0.61469(16) 0.0381(9) Uani 1 1 d . . . H68 H 0.0014 0.4922 0.6028 0.046 Uiso 1 1 calc R . . C69 C 0.08474(10) 0.5749(2) 0.46055(16) 0.0354(8) Uani 1 1 d . . . H69 H 0.0760 0.5971 0.4258 0.043 Uiso 1 1 calc R . . C70 C 0.25166(10) 1.2294(2) 0.64831(18) 0.0459(10) Uani 1 1 d . . . H70 H 0.2573 1.2744 0.6723 0.055 Uiso 1 1 calc R . . C71 C -0.03100(9) 0.6922(2) 0.42820(13) 0.0280(7) Uani 1 1 d . . . H71 H -0.0471 0.6855 0.4593 0.034 Uiso 1 1 calc R . . C72 C 0.02795(11) 0.6356(2) 0.69066(16) 0.0434(10) Uani 1 1 d . . . H72 H 0.0343 0.6441 0.7292 0.052 Uiso 1 1 calc R . . C73 C 0.16457(10) 0.5954(2) 0.32423(16) 0.0387(9) Uani 1 1 d . . . H73 H 0.1583 0.5870 0.2857 0.046 Uiso 1 1 calc R . . C74 C 0.13422(10) 0.7718(2) 0.14678(13) 0.0363(9) Uani 1 1 d . . . H74A H 0.1278 0.7134 0.1446 0.055 Uiso 1 1 calc R . . H74B H 0.1599 0.7799 0.1338 0.055 Uiso 1 1 calc R . . H74C H 0.1169 0.8032 0.1229 0.055 Uiso 1 1 calc R . . C75 C 0.29409(9) 1.0616(2) 0.33164(15) 0.0330(8) Uani 1 1 d . . . H75 H 0.3162 1.0908 0.3223 0.040 Uiso 1 1 calc R . . C76 C 0.08574(10) 0.4919(2) 0.47042(17) 0.0408(9) Uani 1 1 d . . . H76 H 0.0772 0.4553 0.4419 0.049 Uiso 1 1 calc R . . C77 C 0.25235(10) 1.1517(2) 0.66988(16) 0.0393(9) Uani 1 1 d . . . H77 H 0.2587 1.1418 0.7082 0.047 Uiso 1 1 calc R . . C78 C 0.23441(10) 1.1808(2) 0.55534(17) 0.0414(9) Uani 1 1 d . . . H78 H 0.2283 1.1909 0.5169 0.050 Uiso 1 1 calc R . . C80 C 0.09895(10) 0.4603(2) 0.52123(18) 0.0420(10) Uani 1 1 d . . . H80 H 0.0997 0.4026 0.5260 0.050 Uiso 1 1 calc R . . C81 C 0.01786(11) 0.5594(2) 0.67065(17) 0.0448(10) Uani 1 1 d . . . H81 H 0.0175 0.5146 0.6961 0.054 Uiso 1 1 calc R . . C82 C 0.24291(11) 1.2440(2) 0.59235(19) 0.0477(10) Uani 1 1 d . . . H82 H 0.2427 1.2988 0.5789 0.057 Uiso 1 1 calc R . . C83 C 0.03285(10) 1.1008(2) 0.67189(14) 0.0350(8) Uani 1 1 d . . . H83A H 0.0066 1.1041 0.6830 0.052 Uiso 1 1 calc R . . H83B H 0.0413 1.1548 0.6592 0.052 Uiso 1 1 calc R . . H83C H 0.0483 1.0832 0.7041 0.052 Uiso 1 1 calc R . . C84 C 0.14828(10) 0.9143(2) 0.71356(13) 0.0326(8) Uani 1 1 d . . . H84A H 0.1407 0.8665 0.7356 0.049 Uiso 1 1 calc R . . H84B H 0.1351 0.9630 0.7270 0.049 Uiso 1 1 calc R . . H84C H 0.1754 0.9225 0.7178 0.049 Uiso 1 1 calc R . . C85 C 0.22662(11) 0.7054(2) 0.68792(14) 0.0419(9) Uani 1 1 d . . . H85A H 0.2152 0.6513 0.6824 0.063 Uiso 1 1 calc R . . H85B H 0.2136 0.7344 0.7180 0.063 Uiso 1 1 calc R . . H85C H 0.2531 0.6989 0.6983 0.063 Uiso 1 1 calc R . . C86 C 0.89887(12) 0.5008(3) 0.2623(2) 0.0503(11) Uani 1 1 d . . . C87 C 0.92339(13) 0.5043(3) 0.20870(19) 0.0631(13) Uani 1 1 d . . . H87A H 0.9072 0.5003 0.1751 0.095 Uiso 1 1 calc R . . H87B H 0.9412 0.4587 0.2093 0.095 Uiso 1 1 calc R . . H87C H 0.9371 0.5563 0.2080 0.095 Uiso 1 1 calc R . . C88 C 0.87690(14) 0.4226(3) 0.2709(2) 0.0668(14) Uani 1 1 d . . . H88A H 0.8857 0.3954 0.3053 0.100 Uiso 1 1 calc R . . H88B H 0.8805 0.3861 0.2387 0.100 Uiso 1 1 calc R . . H88C H 0.8502 0.4356 0.2741 0.100 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 Zn1 0.01714(19) 0.0319(2) 0.01617(19) 0.00073(15) -0.00135(14) -0.00210(15) Zn2 0.01787(19) 0.0288(2) 0.01733(19) -0.00123(15) -0.00112(14) -0.00182(15) O1 0.0198(11) 0.0357(13) 0.0154(11) -0.0027(9) -0.0019(9) -0.0027(9) O2 0.0179(11) 0.0320(12) 0.0163(11) 0.0004(9) -0.0011(8) -0.0018(9) O3 0.0194(11) 0.0272(12) 0.0193(11) 0.0033(9) -0.0039(9) -0.0023(9) O4 0.0219(11) 0.0289(12) 0.0202(11) -0.0026(9) 0.0047(9) -0.0024(9) O5 0.0290(12) 0.0275(12) 0.0224(12) 0.0003(9) 0.0026(9) -0.0020(10) O6 0.0419(16) 0.0484(17) 0.0443(16) 0.0000(13) -0.0019(13) -0.0042(13) O7 0.0253(12) 0.0272(12) 0.0308(13) -0.0024(10) 0.0019(10) -0.0002(9) O8 0.0394(15) 0.0435(15) 0.0314(14) -0.0034(11) -0.0012(11) -0.0032(12) O9 0.0205(11) 0.0312(12) 0.0207(11) 0.0055(9) -0.0008(9) -0.0021(9) O10 0.0275(12) 0.0272(12) 0.0258(12) 0.0029(10) 0.0002(10) 0.0004(10) O11 0.0216(11) 0.0268(12) 0.0192(11) -0.0033(9) -0.0028(9) -0.0033(9) O12 0.0223(12) 0.0253(12) 0.0308(13) 0.0055(10) 0.0012(9) 0.0029(9) O13 0.060(2) 0.085(3) 0.0473(19) 0.0051(18) -0.0195(16) 0.0098(18) N1 0.0196(13) 0.0275(15) 0.0229(14) -0.0057(11) -0.0014(11) 0.0007(11) N2 0.0181(13) 0.0273(14) 0.0209(14) -0.0027(11) -0.0008(11) -0.0025(11) N3 0.0168(13) 0.0273(14) 0.0198(14) 0.0006(11) -0.0001(10) -0.0013(11) N4 0.0166(13) 0.0296(15) 0.0221(14) 0.0044(11) -0.0025(11) -0.0005(11) N5 0.0178(13) 0.0326(15) 0.0211(14) 0.0030(11) -0.0023(11) -0.0002(11) N6 0.0295(15) 0.0261(15) 0.0230(15) 0.0036(11) -0.0052(12) -0.0028(12) N7 0.0159(12) 0.0126(12) 0.0114(12) -0.0035(9) -0.0022(9) -0.0010(9) N8 0.0187(13) 0.0198(13) 0.0154(13) -0.0027(10) -0.0049(10) -0.0037(10) C1 0.0141(15) 0.0292(17) 0.0230(17) 0.0012(13) -0.0012(12) 0.0023(12) C2 0.0151(15) 0.0279(18) 0.0286(18) 0.0005(14) -0.0038(13) -0.0015(13) C3 0.0185(16) 0.0310(18) 0.0179(16) 0.0010(13) -0.0020(12) -0.0006(13) C4 0.0162(16) 0.0285(18) 0.0278(18) 0.0045(14) 0.0039(13) -0.0012(13) C5 0.0150(15) 0.0296(17) 0.0250(17) -0.0047(14) -0.0015(13) 0.0008(13) C6 0.0148(15) 0.0265(17) 0.0259(18) -0.0030(13) -0.0024(13) 0.0008(12) C7 0.0134(15) 0.0259(17) 0.0251(17) 0.0006(13) -0.0019(12) 0.0010(12) C8 0.0186(16) 0.0238(17) 0.0291(18) -0.0009(13) 0.0045(13) -0.0011(13) C9 0.0192(16) 0.0259(17) 0.0260(17) 0.0030(13) 0.0028(13) 0.0008(13) C10 0.0174(16) 0.0262(17) 0.0229(17) 0.0039(13) 0.0015(13) 0.0026(13) C11 0.0233(17) 0.0308(18) 0.0223(17) -0.0011(14) -0.0054(13) 0.0000(14) C12 0.0193(16) 0.0271(17) 0.0270(18) -0.0039(14) -0.0050(13) 0.0021(13) C13 0.0177(16) 0.0289(17) 0.0209(16) 0.0041(13) 0.0014(12) 0.0001(13) C14 0.0124(14) 0.0304(17) 0.0170(15) 0.0001(13) -0.0006(12) 0.0038(12) C15 0.0181(16) 0.0326(19) 0.0309(18) -0.0030(15) 0.0029(14) -0.0015(14) C16 0.0252(17) 0.0205(16) 0.0248(17) 0.0001(13) -0.0047(13) -0.0020(13) C17 0.0135(15) 0.0238(16) 0.0246(17) 0.0005(13) -0.0033(12) -0.0001(12) C18 0.0223(17) 0.041(2) 0.0293(18) 0.0078(15) -0.0003(14) -0.0015(15) C19 0.0138(15) 0.0265(17) 0.0308(18) 0.0051(14) -0.0029(13) 0.0014(12) C20 0.0141(15) 0.0266(17) 0.0211(16) -0.0017(13) -0.0006(12) 0.0001(12) C21 0.0178(16) 0.0345(19) 0.0224(17) 0.0025(14) -0.0029(13) 0.0018(13) C22 0.0193(16) 0.0242(17) 0.0256(17) 0.0022(13) -0.0003(13) 0.0010(13) C23 0.0205(17) 0.0311(19) 0.0340(19) 0.0071(15) -0.0046(14) -0.0008(14) C24 0.0163(15) 0.0305(18) 0.0238(17) 0.0016(13) -0.0023(13) 0.0034(13) C25 0.0138(15) 0.0319(19) 0.0332(19) -0.0057(15) 0.0005(13) 0.0022(13) C26 0.0233(17) 0.0266(18) 0.0302(18) 0.0021(14) 0.0011(14) 0.0049(14) C27 0.0206(16) 0.0241(17) 0.0201(16) -0.0003(13) -0.0033(13) 0.0007(13) C28 0.0137(15) 0.0295(18) 0.0237(17) 0.0000(13) -0.0015(12) 0.0042(12) C29 0.0277(18) 0.0255(17) 0.0256(18) -0.0010(14) -0.0001(14) -0.0041(14) C30 0.0113(14) 0.0270(17) 0.0230(16) -0.0021(13) -0.0021(12) -0.0006(12) C31 0.0156(15) 0.0331(18) 0.0201(16) 0.0004(13) 0.0000(12) 0.0023(13) C32 0.0211(16) 0.0213(16) 0.0218(16) 0.0019(13) -0.0028(13) -0.0011(13) C33 0.0171(16) 0.0342(19) 0.0311(19) 0.0102(15) -0.0002(14) 0.0027(14) C34 0.0268(18) 0.0339(19) 0.0203(17) -0.0004(14) -0.0008(13) 0.0001(14) C35 0.0218(17) 0.046(2) 0.033(2) 0.0070(17) -0.0024(15) 0.0005(15) C36 0.0224(17) 0.0338(19) 0.0267(18) -0.0009(14) -0.0003(14) -0.0049(14) C37 0.0210(17) 0.0372(19) 0.0205(17) 0.0047(14) 0.0011(13) 0.0006(14) C38 0.0162(16) 0.0358(19) 0.0307(19) -0.0106(15) -0.0064(14) 0.0001(14) C39 0.0178(16) 0.0241(17) 0.0306(18) 0.0002(14) -0.0050(13) -0.0005(13) C40 0.0145(15) 0.0322(19) 0.0352(19) -0.0084(15) 0.0018(14) 0.0012(13) C41 0.0218(17) 0.038(2) 0.0207(17) -0.0004(14) -0.0026(13) 0.0054(14) C42 0.0181(16) 0.0218(16) 0.0239(17) 0.0013(13) 0.0028(13) 0.0021(12) C43 0.0194(16) 0.0302(17) 0.0182(16) 0.0022(13) -0.0037(12) 0.0030(13) C44 0.0171(15) 0.0277(17) 0.0192(16) 0.0002(13) -0.0011(12) 0.0018(13) C45 0.0137(15) 0.039(2) 0.0245(17) 0.0079(14) -0.0012(13) -0.0008(13) C46 0.0242(17) 0.0291(17) 0.0193(16) 0.0008(13) 0.0004(13) -0.0003(13) C47 0.0287(18) 0.0355(19) 0.0300(19) -0.0052(15) -0.0061(15) -0.0068(15) C48 0.0235(17) 0.0269(17) 0.0279(18) 0.0025(14) -0.0037(14) -0.0050(14) C49 0.0226(16) 0.0226(16) 0.0208(16) 0.0054(12) 0.0003(13) 0.0013(13) C50 0.0177(16) 0.0268(17) 0.0243(17) -0.0024(13) 0.0039(13) 0.0008(13) C51 0.0248(17) 0.0286(18) 0.0312(19) 0.0036(14) -0.0069(14) -0.0006(14) C52 0.0208(16) 0.0282(17) 0.0169(16) 0.0033(13) -0.0022(12) 0.0014(13) C53 0.0222(17) 0.0300(18) 0.0269(18) -0.0023(14) 0.0042(14) -0.0038(14) C54 0.0221(18) 0.042(2) 0.034(2) -0.0096(16) -0.0010(15) 0.0053(15) C55 0.0264(19) 0.049(2) 0.045(2) 0.0250(19) 0.0056(16) 0.0054(17) C56 0.0277(19) 0.032(2) 0.049(2) -0.0073(17) 0.0016(16) -0.0008(15) C57 0.0289(18) 0.0310(18) 0.0275(18) 0.0037(14) 0.0022(14) -0.0034(14) C58 0.030(2) 0.039(2) 0.052(2) -0.0215(19) -0.0045(18) 0.0010(16) C59 0.0250(18) 0.037(2) 0.045(2) 0.0148(17) 0.0011(16) 0.0046(15) C60 0.041(2) 0.034(2) 0.041(2) 0.0021(17) 0.0007(17) -0.0001(16) C61 0.033(2) 0.0301(19) 0.033(2) -0.0001(15) 0.0029(16) 0.0013(15) C62 0.0185(16) 0.0288(18) 0.0347(19) -0.0022(15) 0.0005(14) -0.0049(13) C63 0.0242(17) 0.0345(19) 0.0240(17) 0.0050(14) -0.0019(14) 0.0111(14) C64 0.036(2) 0.035(2) 0.048(2) 0.0102(18) 0.0025(18) -0.0072(17) C65 0.0247(18) 0.061(3) 0.0265(19) 0.0136(18) -0.0031(15) 0.0000(17) C66 0.037(2) 0.033(2) 0.054(3) 0.0128(18) -0.0006(18) -0.0009(17) C67 0.0309(19) 0.040(2) 0.037(2) 0.0181(17) 0.0012(16) -0.0010(16) C68 0.037(2) 0.0236(18) 0.054(2) 0.0012(17) -0.0077(18) -0.0030(15) C69 0.032(2) 0.038(2) 0.036(2) -0.0105(17) 0.0011(16) -0.0061(16) C70 0.038(2) 0.044(2) 0.056(3) -0.022(2) 0.015(2) -0.0175(18) C71 0.0262(18) 0.0344(19) 0.0232(17) 0.0055(14) -0.0005(14) -0.0045(14) C72 0.051(2) 0.044(2) 0.035(2) 0.0114(17) -0.0150(18) -0.0096(19) C73 0.029(2) 0.048(2) 0.039(2) -0.0187(18) -0.0066(16) 0.0054(17) C74 0.032(2) 0.056(2) 0.0219(18) -0.0078(16) 0.0030(15) -0.0097(17) C75 0.0256(18) 0.034(2) 0.040(2) 0.0011(16) 0.0069(15) -0.0077(15) C76 0.032(2) 0.040(2) 0.050(2) -0.0122(19) 0.0071(18) -0.0087(17) C77 0.040(2) 0.047(2) 0.031(2) -0.0123(17) 0.0067(17) -0.0115(18) C78 0.040(2) 0.041(2) 0.043(2) 0.0109(18) -0.0042(18) -0.0045(18) C80 0.034(2) 0.0243(19) 0.069(3) -0.0028(19) 0.0102(19) -0.0094(16) C81 0.052(2) 0.032(2) 0.050(3) 0.0143(18) -0.020(2) -0.0055(18) C82 0.039(2) 0.031(2) 0.073(3) 0.006(2) 0.009(2) -0.0050(17) C83 0.042(2) 0.034(2) 0.0289(19) -0.0043(15) -0.0038(16) 0.0023(16) C84 0.034(2) 0.044(2) 0.0196(17) -0.0038(15) 0.0006(14) -0.0037(16) C85 0.056(3) 0.043(2) 0.027(2) 0.0061(16) 0.0001(17) 0.0175(19) C86 0.049(3) 0.043(3) 0.058(3) 0.006(2) -0.030(2) 0.002(2) C87 0.051(3) 0.083(3) 0.055(3) 0.017(3) -0.006(2) 0.003(2) C88 0.069(3) 0.071(3) 0.060(3) 0.017(3) -0.013(3) -0.006(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 O3 1.978(2) . ? Zn1 O2 2.043(2) . ? Zn1 N2 2.062(2) . ? Zn1 O1 2.151(2) . ? Zn1 N1 2.210(3) . ? Zn1 N5 2.339(3) . ? Zn2 O4 1.981(2) . ? Zn2 O2 1.997(2) . ? Zn2 N3 2.042(2) . ? Zn2 N4 2.067(3) . ? Zn2 O1 2.112(2) . ? O1 C43 1.301(3) . ? O2 C14 1.324(3) . ? O3 C1 1.293(4) . ? O4 C30 1.292(3) . ? O5 C50 1.374(4) . ? O5 C9 1.382(4) . ? O6 C4 1.299(4) . ? O6 C62 1.409(4) . ? O7 C40 1.367(4) . ? O7 C8 1.371(4) . ? O8 C38 1.340(4) . ? O8 C53 1.385(4) . ? O9 C10 1.368(3) . ? O9 C22 1.384(4) . ? O10 C6 1.372(4) . ? O10 C23 1.383(4) . ? O11 C27 1.369(3) . ? O11 C49 1.377(4) . ? O12 C2 1.371(4) . ? O12 C33 1.380(4) . ? O13 C86 1.139(5) . ? N1 C8 1.311(4) . ? N1 C25 1.409(4) . ? N2 C10 1.300(4) . ? N2 C42 1.415(4) . ? N3 C27 1.316(4) . ? N3 C32 1.405(4) . ? N4 C2 1.314(4) . ? N4 C45 1.404(4) . ? N5 C6 1.294(4) . ? N5 C19 1.392(4) . ? N6 C50 1.292(4) . ? N6 C51 1.396(4) . ? N7 C4 1.367(4) . ? N7 C15 1.368(4) . ? N8 C38 1.332(4) . ? N8 C36 1.377(4) . ? C1 C24 1.419(4) . ? C1 C28 1.430(4) . ? C2 C17 1.445(4) . ? C3 C37 1.400(4) . ? C3 C43 1.421(4) . ? C3 C10 1.449(4) . ? C4 C20 1.460(4) . ? C5 C31 1.381(4) . ? C5 C44 1.401(4) . ? C5 H5 0.9500 . ? C6 C44 1.460(4) . ? C7 C21 1.376(4) . ? C7 C30 1.434(4) . ? C7 C50 1.461(4) . ? C8 C28 1.448(4) . ? C9 C51 1.375(4) . ? C9 C61 1.380(4) . ? C11 C34 1.388(4) . ? C11 C52 1.394(4) . ? C11 H11 0.9500 . ? C12 C39 1.381(4) . ? C12 C21 1.391(4) . ? C12 C83 1.517(4) . ? C13 C31 1.381(4) . ? C13 C20 1.393(4) . ? C13 H13 0.9500 . ? C14 C44 1.401(4) . ? C14 C20 1.416(4) . ? C15 C62 1.378(5) . ? C15 C69 1.378(5) . ? C16 C49 1.376(4) . ? C16 C48 1.382(4) . ? C16 H16 0.9500 . ? C17 C39 1.403(4) . ? C17 C30 1.421(4) . ? C18 C67 1.378(5) . ? C18 C19 1.396(4) . ? C18 H18 0.9500 . ? C19 C23 1.380(5) . ? C21 H21 0.9500 . ? C22 C42 1.366(4) . ? C22 C57 1.388(4) . ? C23 C60 1.374(5) . ? C24 C41 1.397(4) . ? C24 C38 1.449(4) . ? C25 C40 1.376(5) . ? C25 C54 1.397(5) . ? C26 C63 1.381(4) . ? C26 C28 1.401(4) . ? C26 H26 0.9500 . ? C27 C52 1.451(4) . ? C29 C47 1.382(4) . ? C29 C42 1.395(4) . ? C29 H29 0.9500 . ? C31 C84 1.512(4) . ? C32 C49 1.377(4) . ? C32 C46 1.388(4) . ? C33 C45 1.371(5) . ? C33 C59 1.388(4) . ? C34 C37 1.381(4) . ? C34 C74 1.513(4) . ? C35 C65 1.388(5) . ? C35 C45 1.391(5) . ? C35 H35 0.9500 . ? C36 C78 1.379(5) . ? C36 C53 1.389(4) . ? C37 H37 0.9500 . ? C39 H39 0.9500 . ? C40 C56 1.378(5) . ? C41 C63 1.383(5) . ? C41 H41 0.9500 . ? C43 C52 1.426(4) . ? C46 C71 1.375(4) . ? C46 H46 0.9500 . ? C47 C75 1.394(5) . ? C47 H47 0.9500 . ? C48 C71 1.399(4) . ? C48 H48 0.9500 . ? C51 C72 1.382(5) . ? C53 C77 1.375(5) . ? C54 C73 1.393(5) . ? C54 H54 0.9500 . ? C55 C65 1.390(5) . ? C55 C59 1.393(5) . ? C55 H55 0.9500 . ? C56 C58 1.373(5) . ? C56 H56 0.9500 . ? C57 C75 1.381(5) . ? C57 H57 0.9500 . ? C58 C73 1.393(5) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? C60 C66 1.387(5) . ? C60 H60 0.9500 . ? C61 C68 1.372(5) . ? C61 H61 0.9500 . ? C62 C64 1.379(5) . ? C63 C85 1.510(4) . ? C64 C80 1.389(5) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C67 1.392(5) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C81 1.387(5) . ? C68 H68 0.9500 . ? C69 C76 1.375(5) . ? C69 H69 0.9500 . ? C70 C77 1.368(5) . ? C70 C82 1.383(6) . ? C70 H70 0.9500 . ? C71 H71 0.9500 . ? C72 C81 1.378(5) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75 0.9500 . ? C76 C80 1.389(5) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C82 1.386(6) . ? C78 H78 0.9500 . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 H82 0.9500 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 C88 1.514(6) . ? C86 C87 1.559(6) . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? 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 Zn1 O2 101.22(8) . . ? O3 Zn1 N2 99.53(9) . . ? O2 Zn1 N2 155.89(9) . . ? O3 Zn1 O1 175.32(8) . . ? O2 Zn1 O1 75.66(8) . . ? N2 Zn1 O1 82.82(9) . . ? O3 Zn1 N1 83.74(9) . . ? O2 Zn1 N1 89.06(9) . . ? N2 Zn1 N1 105.33(10) . . ? O1 Zn1 N1 99.59(9) . . ? O3 Zn1 N5 85.96(9) . . ? O2 Zn1 N5 76.20(9) . . ? N2 Zn1 N5 93.23(9) . . ? O1 Zn1 N5 89.88(8) . . ? N1 Zn1 N5 160.02(9) . . ? O4 Zn2 O2 93.44(9) . . ? O4 Zn2 N3 100.13(9) . . ? O2 Zn2 N3 125.73(9) . . ? O4 Zn2 N4 85.84(9) . . ? O2 Zn2 N4 117.04(9) . . ? N3 Zn2 N4 116.19(10) . . ? O4 Zn2 O1 170.91(8) . . ? O2 Zn2 O1 77.50(8) . . ? N3 Zn2 O1 84.87(9) . . ? N4 Zn2 O1 98.83(9) . . ? C43 O1 Zn2 132.45(19) . . ? C43 O1 Zn1 125.45(19) . . ? Zn2 O1 Zn1 98.35(8) . . ? C14 O2 Zn2 124.82(18) . . ? C14 O2 Zn1 119.04(18) . . ? Zn2 O2 Zn1 105.97(9) . . ? C1 O3 Zn1 125.48(19) . . ? C30 O4 Zn2 124.83(19) . . ? C50 O5 C9 103.6(2) . . ? C4 O6 C62 104.4(3) . . ? C40 O7 C8 104.9(2) . . ? C38 O8 C53 104.5(3) . . ? C10 O9 C22 104.3(2) . . ? C6 O10 C23 103.9(2) . . ? C27 O11 C49 105.1(2) . . ? C2 O12 C33 104.6(2) . . ? C8 N1 C25 104.5(3) . . ? C8 N1 Zn1 115.9(2) . . ? C25 N1 Zn1 135.5(2) . . ? C10 N2 C42 105.2(2) . . ? C10 N2 Zn1 125.8(2) . . ? C42 N2 Zn1 128.8(2) . . ? C27 N3 C32 105.8(2) . . ? C27 N3 Zn2 126.4(2) . . ? C32 N3 Zn2 126.9(2) . . ? C2 N4 C45 105.8(3) . . ? C2 N4 Zn2 119.2(2) . . ? C45 N4 Zn2 132.9(2) . . ? C6 N5 C19 105.6(3) . . ? C6 N5 Zn1 115.2(2) . . ? C19 N5 Zn1 136.9(2) . . ? C50 N6 C51 104.6(3) . . ? C4 N7 C15 104.4(2) . . ? C38 N8 C36 104.6(2) . . ? O3 C1 C24 121.1(3) . . ? O3 C1 C28 122.8(3) . . ? C24 C1 C28 116.1(3) . . ? N4 C2 O12 113.1(3) . . ? N4 C2 C17 129.4(3) . . ? O12 C2 C17 117.5(3) . . ? C37 C3 C43 120.9(3) . . ? C37 C3 C10 119.0(3) . . ? C43 C3 C10 120.0(3) . . ? O6 C4 N7 114.8(3) . . ? O6 C4 C20 124.3(3) . . ? N7 C4 C20 120.9(3) . . ? C31 C5 C44 121.3(3) . . ? C31 C5 H5 119.4 . . ? C44 C5 H5 119.4 . . ? N5 C6 O10 114.4(3) . . ? N5 C6 C44 129.1(3) . . ? O10 C6 C44 116.5(3) . . ? C21 C7 C30 121.6(3) . . ? C21 C7 C50 117.2(3) . . ? C30 C7 C50 121.2(3) . . ? N1 C8 O7 113.9(3) . . ? N1 C8 C28 130.6(3) . . ? O7 C8 C28 115.5(3) . . ? C51 C9 C61 124.5(3) . . ? C51 C9 O5 107.9(3) . . ? C61 C9 O5 127.6(3) . . ? N2 C10 O9 114.1(3) . . ? N2 C10 C3 129.4(3) . . ? O9 C10 C3 116.4(3) . . ? C34 C11 C52 122.4(3) . . ? C34 C11 H11 118.8 . . ? C52 C11 H11 118.8 . . ? C39 C12 C21 117.8(3) . . ? C39 C12 C83 121.9(3) . . ? C21 C12 C83 120.3(3) . . ? C31 C13 C20 122.0(3) . . ? C31 C13 H13 119.0 . . ? C20 C13 H13 119.0 . . ? O2 C14 C44 121.2(3) . . ? O2 C14 C20 120.9(3) . . ? C44 C14 C20 117.8(3) . . ? N7 C15 C62 108.3(3) . . ? N7 C15 C69 128.5(3) . . ? C62 C15 C69 123.1(3) . . ? C49 C16 C48 115.9(3) . . ? C49 C16 H16 122.0 . . ? C48 C16 H16 122.0 . . ? C39 C17 C30 120.8(3) . . ? C39 C17 C2 119.9(3) . . ? C30 C17 C2 119.3(3) . . ? C67 C18 C19 117.2(3) . . ? C67 C18 H18 121.4 . . ? C19 C18 H18 121.4 . . ? C23 C19 N5 108.1(3) . . ? C23 C19 C18 119.6(3) . . ? N5 C19 C18 132.3(3) . . ? C13 C20 C14 119.9(3) . . ? C13 C20 C4 118.3(3) . . ? C14 C20 C4 121.7(3) . . ? C7 C21 C12 121.9(3) . . ? C7 C21 H21 119.0 . . ? C12 C21 H21 119.0 . . ? C42 C22 O9 108.6(3) . . ? C42 C22 C57 124.7(3) . . ? O9 C22 C57 126.7(3) . . ? C60 C23 C19 124.3(3) . . ? C60 C23 O10 127.6(3) . . ? C19 C23 O10 108.0(3) . . ? C41 C24 C1 120.6(3) . . ? C41 C24 C38 117.2(3) . . ? C1 C24 C38 122.1(3) . . ? C40 C25 C54 120.3(3) . . ? C40 C25 N1 108.4(3) . . ? C54 C25 N1 131.2(3) . . ? C63 C26 C28 121.4(3) . . ? C63 C26 H26 119.3 . . ? C28 C26 H26 119.3 . . ? N3 C27 O11 113.0(3) . . ? N3 C27 C52 130.4(3) . . ? O11 C27 C52 116.7(3) . . ? C26 C28 C1 121.3(3) . . ? C26 C28 C8 118.7(3) . . ? C1 C28 C8 120.0(3) . . ? C47 C29 C42 115.4(3) . . ? C47 C29 H29 122.3 . . ? C42 C29 H29 122.3 . . ? O4 C30 C17 123.3(3) . . ? O4 C30 C7 120.8(3) . . ? C17 C30 C7 115.8(3) . . ? C5 C31 C13 118.3(3) . . ? C5 C31 C84 120.3(3) . . ? C13 C31 C84 121.2(3) . . ? C49 C32 C46 120.9(3) . . ? C49 C32 N3 107.7(3) . . ? C46 C32 N3 131.4(3) . . ? C45 C33 O12 108.8(3) . . ? C45 C33 C59 123.7(3) . . ? O12 C33 C59 127.5(3) . . ? C37 C34 C11 117.4(3) . . ? C37 C34 C74 121.4(3) . . ? C11 C34 C74 121.2(3) . . ? C65 C35 C45 116.8(3) . . ? C65 C35 H35 121.6 . . ? C45 C35 H35 121.6 . . ? N8 C36 C78 130.2(3) . . ? N8 C36 C53 108.5(3) . . ? C78 C36 C53 121.2(3) . . ? C34 C37 C3 122.3(3) . . ? C34 C37 H37 118.9 . . ? C3 C37 H37 118.9 . . ? N8 C38 O8 114.6(3) . . ? N8 C38 C24 124.8(3) . . ? O8 C38 C24 120.7(3) . . ? C12 C39 C17 122.1(3) . . ? C12 C39 H39 119.0 . . ? C17 C39 H39 119.0 . . ? O7 C40 C25 108.3(3) . . ? O7 C40 C56 127.5(3) . . ? C25 C40 C56 124.2(3) . . ? C63 C41 C24 122.5(3) . . ? C63 C41 H41 118.7 . . ? C24 C41 H41 118.7 . . ? C22 C42 C29 121.0(3) . . ? C22 C42 N2 107.8(3) . . ? C29 C42 N2 131.2(3) . . ? O1 C43 C3 121.5(3) . . ? O1 C43 C52 122.4(3) . . ? C3 C43 C52 116.2(3) . . ? C14 C44 C5 120.6(3) . . ? C14 C44 C6 118.8(3) . . ? C5 C44 C6 120.6(3) . . ? C33 C45 C35 120.7(3) . . ? C33 C45 N4 107.6(3) . . ? C35 C45 N4 131.5(3) . . ? C71 C46 C32 116.3(3) . . ? C71 C46 H46 121.9 . . ? C32 C46 H46 121.9 . . ? C29 C47 C75 122.5(3) . . ? C29 C47 H47 118.7 . . ? C75 C47 H47 118.7 . . ? C16 C48 C71 121.0(3) . . ? C16 C48 H48 119.5 . . ? C71 C48 H48 119.5 . . ? C16 C49 C32 123.4(3) . . ? C16 C49 O11 128.1(3) . . ? C32 C49 O11 108.4(3) . . ? N6 C50 O5 115.1(3) . . ? N6 C50 C7 126.5(3) . . ? O5 C50 C7 118.4(3) . . ? C9 C51 C72 119.4(3) . . ? C9 C51 N6 108.8(3) . . ? C72 C51 N6 131.8(3) . . ? C11 C52 C43 120.8(3) . . ? C11 C52 C27 118.5(3) . . ? C43 C52 C27 120.6(3) . . ? C77 C53 O8 130.5(3) . . ? C77 C53 C36 121.8(3) . . ? O8 C53 C36 107.8(3) . . ? C73 C54 C25 116.1(3) . . ? C73 C54 H54 122.0 . . ? C25 C54 H54 122.0 . . ? C65 C55 C59 121.7(3) . . ? C65 C55 H55 119.2 . . ? C59 C55 H55 119.2 . . ? C58 C56 C40 115.5(4) . . ? C58 C56 H56 122.2 . . ? C40 C56 H56 122.2 . . ? C75 C57 C22 114.0(3) . . ? C75 C57 H57 123.0 . . ? C22 C57 H57 123.0 . . ? C56 C58 C73 121.9(3) . . ? C56 C58 H58 119.1 . . ? C73 C58 H58 119.1 . . ? C33 C59 C55 115.3(3) . . ? C33 C59 H59 122.3 . . ? C55 C59 H59 122.3 . . ? C23 C60 C66 115.4(4) . . ? C23 C60 H60 122.3 . . ? C66 C60 H60 122.3 . . ? C68 C61 C9 115.5(3) . . ? C68 C61 H61 122.2 . . ? C9 C61 H61 122.2 . . ? C15 C62 C64 121.6(3) . . ? C15 C62 O6 108.1(3) . . ? C64 C62 O6 130.3(3) . . ? C26 C63 C41 118.0(3) . . ? C26 C63 C85 121.8(3) . . ? C41 C63 C85 120.1(3) . . ? C62 C64 C80 115.5(4) . . ? C62 C64 H64 122.3 . . ? C80 C64 H64 122.3 . . ? C35 C65 C55 121.8(3) . . ? C35 C65 H65 119.1 . . ? C55 C65 H65 119.1 . . ? C60 C66 C67 121.7(3) . . ? C60 C66 H66 119.2 . . ? C67 C66 H66 119.2 . . ? C18 C67 C66 121.8(3) . . ? C18 C67 H67 119.1 . . ? C66 C67 H67 119.1 . . ? C61 C68 C81 121.1(3) . . ? C61 C68 H68 119.4 . . ? C81 C68 H68 119.4 . . ? C76 C69 C15 115.8(4) . . ? C76 C69 H69 122.1 . . ? C15 C69 H69 122.1 . . ? C77 C70 C82 121.5(4) . . ? C77 C70 H70 119.3 . . ? C82 C70 H70 119.3 . . ? C46 C71 C48 122.4(3) . . ? C46 C71 H71 118.8 . . ? C48 C71 H71 118.8 . . ? C81 C72 C51 117.1(3) . . ? C81 C72 H72 121.5 . . ? C51 C72 H72 121.5 . . ? C58 C73 C54 122.0(3) . . ? C58 C73 H73 119.0 . . ? C54 C73 H73 119.0 . . ? C34 C74 H74A 109.5 . . ? C34 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C34 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C57 C75 C47 122.4(3) . . ? C57 C75 H75 118.8 . . ? C47 C75 H75 118.8 . . ? C69 C76 C80 121.4(4) . . ? C69 C76 H76 119.3 . . ? C80 C76 H76 119.3 . . ? C70 C77 C53 117.1(4) . . ? C70 C77 H77 121.4 . . ? C53 C77 H77 121.4 . . ? C36 C78 C82 116.5(4) . . ? C36 C78 H78 121.8 . . ? C82 C78 H78 121.8 . . ? C64 C80 C76 122.6(3) . . ? C64 C80 H80 118.7 . . ? C76 C80 H80 118.7 . . ? C72 C81 C68 122.4(3) . . ? C72 C81 H81 118.8 . . ? C68 C81 H81 118.8 . . ? C70 C82 C78 121.9(4) . . ? C70 C82 H82 119.1 . . ? C78 C82 H82 119.1 . . ? C12 C83 H83A 109.5 . . ? C12 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C12 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C31 C84 H84A 109.5 . . ? C31 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C31 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C63 C85 H85A 109.5 . . ? C63 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C63 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? O13 C86 C88 123.5(5) . . ? O13 C86 C87 120.4(4) . . ? C88 C86 C87 116.0(4) . . ? C86 C87 H87A 109.5 . . ? C86 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C86 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C86 C88 H88A 109.5 . . ? C86 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C86 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.614 _refine_diff_density_min -0.710 _refine_diff_density_rms 0.118