data_dflb _audit_creation_method SHELXL-97 _chemical_name_systematic ; Tetrakis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-di-zinc(II), clathrate with Fluorobenzene (1:2/3) ; _chemical_name_common Tetrakis(Dibenzoylmethanato)-(mu!2$-4,4'-bipyridyl)-di-zinc(II), clathrate with Fluorobenzene (1:2/3) _chemical_formula_moiety [Zn2(4,4'-biPy)(DBM)4]*2/3(Fluorobenzene) _chemical_formula_sum 'C74 H55.33 F0.67 N2 O8 Zn2' _chemical_formula_weight 1243.94 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' 'F' 'F' 0.0171 0.0103 '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 (no.2) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.242(2) _cell_length_b 13.629(2) _cell_length_c 27.183(3) _cell_angle_alpha 80.45(1) _cell_angle_beta 87.45(1) _cell_angle_gamma 88.37(1) _cell_volume 4467(1) _cell_formula_units_Z 3 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used all data _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 29 _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1930 _exptl_absorpt_coefficient_mu 0.869 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.6156 _exptl_absorpt_correction_T_max 0.8496 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 Smart CCD _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53254 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_sigmaI/netI 0.0791 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 28.75 _reflns_number_total 22921 _reflns_number_gt 14312 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.7816P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22921 _refine_ls_number_parameters 1157 _refine_ls_number_restraints 66 _refine_ls_R_factor_all 0.1222 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1547 _refine_ls_wR_factor_gt 0.1382 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.032 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group ZnA Zn 0.39856(3) 0.20530(3) 0.003153(13) 0.02611(10) Uani 1 d . . . O1A O 0.56047(19) 0.17811(17) 0.00095(9) 0.0302(5) Uani 1 d . . . C1A C 0.6343(3) 0.2411(3) -0.01457(11) 0.0271(7) Uani 1 d . . . C11A C 0.7486(3) 0.2068(3) -0.00214(11) 0.0293(7) Uani 1 d . . . C12A C 0.7787(3) 0.1068(3) 0.00122(13) 0.0338(8) Uani 1 d . . . H12A H 0.7277 0.0608 -0.0065 0.041 Uiso 1 calc R . . C13A C 0.8825(3) 0.0738(3) 0.01570(15) 0.0450(10) Uani 1 d . . . H13A H 0.9027 0.0055 0.0177 0.054 Uiso 1 calc R . . C14A C 0.9565(3) 0.1404(4) 0.02725(16) 0.0527(12) Uani 1 d . . . H14A H 1.0267 0.1175 0.0383 0.063 Uiso 1 calc R . . C15A C 0.9286(4) 0.2392(4) 0.02274(16) 0.0536(12) Uani 1 d . . . H15A H 0.9807 0.2851 0.0295 0.064 Uiso 1 calc R . . C16A C 0.8257(3) 0.2728(3) 0.00851(14) 0.0387(9) Uani 1 d . . . H16A H 0.8071 0.3415 0.0059 0.046 Uiso 1 calc R . . C2A C 0.6176(3) 0.3373(3) -0.04028(12) 0.0295(7) Uani 1 d . . . H2A H 0.6804 0.3741 -0.0529 0.035 Uiso 1 calc R . . O3A O 0.4251(2) 0.34216(18) -0.03728(9) 0.0346(6) Uani 1 d . . . C3A C 0.5145(3) 0.3840(2) -0.04893(11) 0.0270(7) Uani 1 d . . . C31A C 0.5085(3) 0.4911(3) -0.07301(12) 0.0303(7) Uani 1 d . . . C32A C 0.5931(3) 0.5388(3) -0.10145(14) 0.0385(9) Uani 1 d . . . H32A H 0.6604 0.5041 -0.1057 0.046 Uiso 1 calc R . . C33A C 0.5805(4) 0.6374(3) -0.12391(15) 0.0491(11) Uani 1 d . . . H33A H 0.6391 0.6697 -0.1437 0.059 Uiso 1 calc R . . C34A C 0.4844(4) 0.6887(3) -0.11769(15) 0.0519(12) Uani 1 d . . . H34A H 0.4762 0.7563 -0.1329 0.062 Uiso 1 calc R . . C35A C 0.4001(4) 0.6413(3) -0.08930(15) 0.0557(13) Uani 1 d . . . H35A H 0.3335 0.6768 -0.0847 0.067 Uiso 1 calc R . . C36A C 0.4104(4) 0.5429(3) -0.06737(13) 0.0418(9) Uani 1 d . . . H36A H 0.3507 0.5106 -0.0485 0.050 Uiso 1 calc R . . O4A O 0.2689(2) 0.27029(19) 0.03264(9) 0.0381(6) Uani 1 d . . . C4A C 0.2210(3) 0.2472(3) 0.07491(12) 0.0315(8) Uani 1 d . . . C41A C 0.1377(3) 0.3230(3) 0.08800(13) 0.0317(7) Uani 1 d . . . C42A C 0.0676(3) 0.3077(3) 0.13003(13) 0.0391(9) Uani 1 d . . . H42A H 0.0753 0.2486 0.1538 0.047 Uiso 1 calc R . . C43A C -0.0130(3) 0.3768(3) 0.13776(14) 0.0422(9) Uani 1 d . . . H43A H -0.0601 0.3649 0.1667 0.051 Uiso 1 calc R . . C44A C -0.0255(3) 0.4625(3) 0.10399(15) 0.0445(10) Uani 1 d . . . H44A H -0.0826 0.5091 0.1088 0.053 Uiso 1 calc R . . C45A C 0.0456(4) 0.4802(3) 0.06294(17) 0.0517(11) Uani 1 d . . . H45A H 0.0384 0.5402 0.0398 0.062 Uiso 1 calc R . . C46A C 0.1269(3) 0.4119(3) 0.05502(15) 0.0440(10) Uani 1 d . . . H46A H 0.1760 0.4257 0.0268 0.053 Uiso 1 calc R . . C5A C 0.2401(3) 0.1584(3) 0.10766(13) 0.0322(8) Uani 1 d . . . H5A H 0.1990 0.1483 0.1385 0.039 Uiso 1 calc R . . O6A O 0.3793(2) 0.08754(18) 0.06026(8) 0.0327(5) Uani 1 d . . . C6A C 0.3151(3) 0.0834(3) 0.09860(12) 0.0276(7) Uani 1 d . . . C61A C 0.3219(3) -0.0098(2) 0.13615(12) 0.0264(7) Uani 1 d . . . C62A C 0.3560(3) -0.0986(3) 0.11973(13) 0.0302(7) Uani 1 d . . . H62A H 0.3742 -0.0980 0.0853 0.036 Uiso 1 calc R . . C63A C 0.3635(3) -0.1873(3) 0.15316(14) 0.0368(8) Uani 1 d . . . H63A H 0.3858 -0.2472 0.1417 0.044 Uiso 1 calc R . . C64A C 0.3384(3) -0.1876(3) 0.20329(14) 0.0392(9) Uani 1 d . . . H64A H 0.3442 -0.2479 0.2263 0.047 Uiso 1 calc R . . C65A C 0.3049(3) -0.1011(3) 0.22017(13) 0.0345(8) Uani 1 d . . . H65A H 0.2879 -0.1019 0.2547 0.041 Uiso 1 calc R . . C66A C 0.2962(3) -0.0128(3) 0.18655(13) 0.0308(7) Uani 1 d . . . H66A H 0.2723 0.0464 0.1983 0.037 Uiso 1 calc R . . N7A N 0.3433(2) 0.1352(2) -0.05285(9) 0.0249(6) Uani 1 d . . . C71A C 0.3994(3) 0.0566(3) -0.06449(12) 0.0292(7) Uani 1 d . . . H71A H 0.4644 0.0363 -0.0474 0.035 Uiso 1 calc R . . C72A C 0.3680(3) 0.0033(3) -0.10000(12) 0.0279(7) Uani 1 d . . . H72A H 0.4106 -0.0524 -0.1072 0.033 Uiso 1 calc R . . C73A C 0.2731(3) 0.0318(2) -0.12528(11) 0.0242(7) Uani 1 d . . . C74A C 0.2169(3) 0.1159(2) -0.11476(12) 0.0282(7) Uani 1 d . . . H74A H 0.1539 0.1396 -0.1326 0.034 Uiso 1 calc R . . C75A C 0.2528(3) 0.1650(3) -0.07826(13) 0.0297(7) Uani 1 d . . . H75A H 0.2124 0.2217 -0.0708 0.036 Uiso 1 calc R . . ZnB Zn 0.08732(3) -0.23270(3) -0.274318(14) 0.02698(10) Uani 1 d . . . O1B O 0.1811(2) -0.35289(17) -0.24424(8) 0.0299(5) Uani 1 d . . . C1B C 0.2234(3) -0.4166(3) -0.26868(12) 0.0290(7) Uani 1 d . . . C11B C 0.2667(3) -0.5110(3) -0.23916(12) 0.0288(7) Uani 1 d . . . C12B C 0.2949(3) -0.5125(3) -0.19002(14) 0.0376(8) Uani 1 d . . . H12B H 0.2846 -0.4541 -0.1754 0.045 Uiso 1 calc R . . C13B C 0.3377(3) -0.5979(3) -0.16213(15) 0.0450(10) Uani 1 d . . . H13B H 0.3565 -0.5981 -0.1286 0.054 Uiso 1 calc R . . C14B C 0.3529(3) -0.6831(3) -0.18324(15) 0.0436(9) Uani 1 d . . . H14B H 0.3848 -0.7411 -0.1646 0.052 Uiso 1 calc R . . C15B C 0.3219(4) -0.6839(3) -0.23128(15) 0.0478(11) Uani 1 d . . . H15B H 0.3286 -0.7436 -0.2450 0.057 Uiso 1 calc R . . C16B C 0.2814(4) -0.5986(3) -0.25937(14) 0.0418(9) Uani 1 d . . . H16B H 0.2631 -0.5991 -0.2929 0.050 Uiso 1 calc R . . C2B C 0.2349(3) -0.4032(3) -0.32105(12) 0.0338(8) Uani 1 d . . . H2B H 0.2677 -0.4563 -0.3355 0.041 Uiso 1 calc R . . O3B O 0.1550(2) -0.24002(18) -0.34144(8) 0.0327(5) Uani 1 d . . . C3B C 0.2018(3) -0.3179(3) -0.35376(12) 0.0308(7) Uani 1 d . . . C31B C 0.2275(3) -0.3155(3) -0.40828(12) 0.0375(9) Uani 1 d . . . C32B C 0.2266(4) -0.4009(4) -0.42988(15) 0.0507(11) Uani 1 d . . . H32B H 0.2075 -0.4626 -0.4100 0.061 Uiso 1 calc R . . C33B C 0.2533(4) -0.3968(4) -0.47978(16) 0.0670(15) Uani 1 d . . . H33B H 0.2522 -0.4557 -0.4941 0.080 Uiso 1 calc R . . C34B C 0.2810(6) -0.3101(5) -0.50862(17) 0.092(2) Uani 1 d . . . H34B H 0.3002 -0.3084 -0.5430 0.110 Uiso 1 calc R . . C35B C 0.2816(6) -0.2243(4) -0.48826(17) 0.094(2) Uani 1 d . . . H35B H 0.3004 -0.1632 -0.5087 0.113 Uiso 1 calc R . . C36B C 0.2546(4) -0.2269(3) -0.43796(14) 0.0573(13) Uani 1 d . . . H36B H 0.2548 -0.1674 -0.4240 0.069 Uiso 1 calc R . . O4B O -0.0154(2) -0.11787(17) -0.30181(8) 0.0313(5) Uani 1 d . . . C4B C -0.1189(3) -0.1179(2) -0.29969(12) 0.0277(7) Uani 1 d . . . C41B C -0.1747(3) -0.0236(3) -0.32269(12) 0.0315(8) Uani 1 d . . . C42B C -0.1200(3) 0.0658(3) -0.32661(13) 0.0339(8) Uani 1 d . . . H42B H -0.0487 0.0660 -0.3143 0.041 Uiso 1 calc R . . C43B C -0.1690(4) 0.1546(3) -0.34844(15) 0.0456(10) Uani 1 d . . . H43B H -0.1317 0.2153 -0.3503 0.055 Uiso 1 calc R . . C44B C -0.2714(4) 0.1550(3) -0.36741(15) 0.0505(11) Uani 1 d . . . H44B H -0.3043 0.2158 -0.3826 0.061 Uiso 1 calc R . . C45B C -0.3260(4) 0.0671(4) -0.36430(15) 0.0517(11) Uani 1 d . . . H45B H -0.3961 0.0672 -0.3779 0.062 Uiso 1 calc R . . C46B C -0.2792(3) -0.0217(3) -0.34137(15) 0.0450(10) Uani 1 d . . . H46B H -0.3186 -0.0816 -0.3384 0.054 Uiso 1 calc R . . C5B C -0.1839(3) -0.1986(3) -0.27838(13) 0.0335(8) Uani 1 d . . . H5B H -0.2607 -0.1870 -0.2756 0.040 Uiso 1 calc R . . O6B O -0.0434(2) -0.31882(17) -0.25592(9) 0.0314(5) Uani 1 d . . . C6B C -0.1441(3) -0.2940(3) -0.26112(12) 0.0305(7) Uani 1 d . . . C61B C -0.2236(3) -0.3772(3) -0.24802(14) 0.0349(8) Uani 1 d . . . C62B C -0.3265(3) -0.3724(3) -0.26768(17) 0.0476(10) Uani 1 d . . . H62B H -0.3479 -0.3154 -0.2906 0.057 Uiso 1 calc R . . C63B C -0.3980(4) -0.4496(3) -0.2543(2) 0.0583(13) Uani 1 d . . . H63B H -0.4689 -0.4448 -0.2676 0.070 Uiso 1 calc R . . C64B C -0.3677(4) -0.5336(3) -0.2219(2) 0.0600(13) Uani 1 d . . . H64B H -0.4176 -0.5862 -0.2125 0.072 Uiso 1 calc R . . C65B C -0.2651(4) -0.5406(3) -0.20339(18) 0.0544(12) Uani 1 d . . . H65B H -0.2434 -0.5990 -0.1815 0.065 Uiso 1 calc R . . C66B C -0.1922(4) -0.4629(3) -0.21633(15) 0.0439(9) Uani 1 d . . . H66B H -0.1210 -0.4687 -0.2034 0.053 Uiso 1 calc R . . N8B N 0.1509(2) -0.1455(2) -0.22607(9) 0.0271(6) Uani 1 d . . . C81B C 0.2016(3) -0.1863(3) -0.18486(13) 0.0347(8) Uani 1 d . . . H81B H 0.2110 -0.2566 -0.1782 0.042 Uiso 1 calc R . . C82B C 0.2410(3) -0.1313(3) -0.15137(13) 0.0325(8) Uani 1 d . . . H82B H 0.2742 -0.1639 -0.1219 0.039 Uiso 1 calc R . . C83B C 0.2319(3) -0.0284(2) -0.16097(12) 0.0250(7) Uani 1 d . . . C84B C 0.1821(3) 0.0145(2) -0.20468(12) 0.0278(7) Uani 1 d . . . H84B H 0.1755 0.0848 -0.2133 0.033 Uiso 1 calc R . . C85B C 0.1424(3) -0.0459(2) -0.23529(12) 0.0294(7) Uani 1 d . . . H85B H 0.1070 -0.0154 -0.2645 0.035 Uiso 1 calc R . . ZnC Zn 0.84540(3) 0.78785(3) 0.357619(14) 0.02633(9) Uani 1 d . . . O1C O 0.9373(2) 0.66370(18) 0.38248(8) 0.0313(5) Uani 1 d . . . C1C C 0.9872(3) 0.6089(2) 0.35483(12) 0.0281(7) Uani 1 d . . . C11C C 1.0348(3) 0.5132(2) 0.38110(12) 0.0259(7) Uani 1 d . . . C12C C 1.0601(3) 0.5056(3) 0.43074(13) 0.0348(8) Uani 1 d . . . H12C H 1.0475 0.5611 0.4475 0.042 Uiso 1 calc R . . C13C C 1.1037(3) 0.4179(3) 0.45618(14) 0.0409(9) Uani 1 d . . . H13C H 1.1207 0.4132 0.4903 0.049 Uiso 1 calc R . . C14C C 1.1225(3) 0.3373(3) 0.43221(14) 0.0424(9) Uani 1 d . . . H14C H 1.1534 0.2774 0.4496 0.051 Uiso 1 calc R . . C15C C 1.0966(4) 0.3435(3) 0.38289(14) 0.0427(10) Uani 1 d . . . H15C H 1.1091 0.2875 0.3666 0.051 Uiso 1 calc R . . C16C C 1.0526(3) 0.4306(3) 0.35703(13) 0.0360(8) Uani 1 d . . . H16C H 1.0346 0.4343 0.3231 0.043 Uiso 1 calc R . . C2C C 1.0030(3) 0.6350(3) 0.30244(12) 0.0341(8) Uani 1 d . . . H2C H 1.0379 0.5871 0.2850 0.041 Uiso 1 calc R . . O3C O 0.9198(2) 0.79646(17) 0.29069(8) 0.0300(5) Uani 1 d . . . C3C C 0.9713(3) 0.7256(3) 0.27442(11) 0.0277(7) Uani 1 d . . . C31C C 1.0049(3) 0.7466(3) 0.21992(12) 0.0313(8) Uani 1 d . . . C32C C 0.9975(4) 0.6746(3) 0.18948(14) 0.0444(10) Uani 1 d . . . H32C H 0.9716 0.6103 0.2030 0.053 Uiso 1 calc R . . C33C C 1.0281(4) 0.6976(3) 0.13926(14) 0.0515(11) Uani 1 d . . . H33C H 1.0222 0.6489 0.1183 0.062 Uiso 1 calc R . . C34C C 1.0671(3) 0.7905(3) 0.11931(13) 0.0414(9) Uani 1 d . . . H34C H 1.0902 0.8047 0.0851 0.050 Uiso 1 calc R . . C35C C 1.0722(3) 0.8620(3) 0.14917(13) 0.0369(8) Uani 1 d . . . H35C H 1.0971 0.9266 0.1355 0.044 Uiso 1 calc R . . C36C C 1.0413(3) 0.8400(3) 0.19916(13) 0.0312(7) Uani 1 d . . . H36C H 1.0450 0.8898 0.2196 0.037 Uiso 1 calc R . . O4C O 0.74983(19) 0.91050(17) 0.33292(9) 0.0308(5) Uani 1 d . . . C4C C 0.6512(3) 0.9100(3) 0.32050(12) 0.0290(7) Uani 1 d . . . C41C C 0.6043(3) 1.0083(3) 0.29735(13) 0.0301(7) Uani 1 d . . . C42C C 0.6359(3) 1.0941(3) 0.31419(14) 0.0349(8) Uani 1 d . . . H42C H 0.6835 1.0888 0.3412 0.042 Uiso 1 calc R . . C43C C 0.5982(3) 1.1868(3) 0.29183(15) 0.0414(9) Uani 1 d . . . H43C H 0.6181 1.2446 0.3043 0.050 Uiso 1 calc R . . C44C C 0.5320(3) 1.1957(3) 0.25148(15) 0.0436(10) Uani 1 d . . . H44C H 0.5082 1.2595 0.2354 0.052 Uiso 1 calc R . . C45C C 0.5009(3) 1.1114(3) 0.23473(15) 0.0443(10) Uani 1 d . . . H45C H 0.4548 1.1170 0.2071 0.053 Uiso 1 calc R . . C46C C 0.5362(3) 1.0178(3) 0.25787(14) 0.0391(9) Uani 1 d . . . H46C H 0.5131 0.9600 0.2463 0.047 Uiso 1 calc R . . C5C C 0.5851(3) 0.8267(3) 0.32846(13) 0.0310(7) Uani 1 d . . . H5C H 0.5140 0.8343 0.3155 0.037 Uiso 1 calc R . . O6C O 0.7103(2) 0.70863(18) 0.36987(9) 0.0340(6) Uani 1 d . . . C6C C 0.6156(3) 0.7328(3) 0.35404(12) 0.0297(7) Uani 1 d . . . C61C C 0.5314(3) 0.6542(3) 0.36574(14) 0.0358(8) Uani 1 d . . . C62C C 0.4387(4) 0.6526(3) 0.33867(17) 0.0493(10) Uani 1 d . . . H62C H 0.4272 0.7028 0.3106 0.059 Uiso 1 calc R . . C63C C 0.3622(4) 0.5787(4) 0.3520(2) 0.0598(13) Uani 1 d . . . H63C H 0.3001 0.5771 0.3325 0.072 Uiso 1 calc R . . C64C C 0.3767(4) 0.5079(4) 0.3935(2) 0.0686(15) Uani 1 d . . . H64C H 0.3232 0.4586 0.4035 0.082 Uiso 1 calc R . . C65C C 0.4678(5) 0.5086(4) 0.4203(2) 0.0791(17) Uani 1 d . . . H65C H 0.4789 0.4587 0.4486 0.095 Uiso 1 calc R . . C66C C 0.5441(4) 0.5814(4) 0.40656(18) 0.0611(13) Uani 1 d . . . H66C H 0.6071 0.5812 0.4258 0.073 Uiso 1 calc R . . N7C N 0.9096(2) 0.8665(2) 0.40835(10) 0.0281(6) Uani 1 d . . . C71C C 0.9546(3) 0.8199(3) 0.45020(13) 0.0346(8) Uani 1 d . . . H71C H 0.9619 0.7494 0.4551 0.042 Uiso 1 calc R . . C72C C 0.9905(4) 0.8690(3) 0.48627(13) 0.0402(9) Uani 1 d . . . H72C H 1.0209 0.8323 0.5155 0.048 Uiso 1 calc R . . C73C C 0.9830(3) 0.9721(3) 0.48049(12) 0.0304(7) Uani 1 d . . . C74C C 0.9429(3) 1.0209(3) 0.43526(13) 0.0355(8) Uani 1 d . . . H74C H 0.9411 1.0916 0.4280 0.043 Uiso 1 calc R . . C75C C 0.9057(3) 0.9658(3) 0.40116(13) 0.0353(8) Uani 1 d . . . H75C H 0.8762 1.0002 0.3712 0.042 Uiso 1 calc R . . F1E F 0.4161(6) 0.2010(7) 0.3843(3) 0.145(4) Uani 0.508(5) d PDU A -1 C1E C 0.3994(4) 0.1838(4) 0.43160(18) 0.0752(12) Uiso 0.508(5) d PGDU A -1 C2E C 0.4535(5) 0.2411(5) 0.4603(2) 0.0752(12) Uiso 0.508(5) d PGD A -1 H2E H 0.5015 0.2915 0.4446 0.090 Uiso 0.508(5) calc PR A -1 C3E C 0.4374(6) 0.2246(5) 0.5119(2) 0.0752(12) Uiso 0.508(5) d PGD A -1 H3E H 0.4744 0.2637 0.5315 0.090 Uiso 0.508(5) calc PR A -1 C4E C 0.3672(6) 0.1508(5) 0.53486(19) 0.0752(12) Uiso 0.508(5) d PGD A -1 H4E H 0.3562 0.1396 0.5701 0.090 Uiso 0.508(5) calc PR A -1 C5E C 0.3131(6) 0.0936(5) 0.5062(2) 0.0752(12) Uiso 0.508(5) d PGD A -1 H5E H 0.2651 0.0432 0.5219 0.090 Uiso 0.508(5) calc PR A -1 C6E C 0.3292(5) 0.1101(5) 0.4546(2) 0.0752(12) Uiso 0.508(5) d PGD A -1 H6E H 0.2922 0.0709 0.4350 0.090 Uiso 0.508(5) calc PR A -1 F1F F 0.3615(11) 0.0067(11) 0.5605(5) 0.191(8) Uani 0.299(8) d PDU B -2 C1F C 0.3823(8) 0.0736(8) 0.5229(4) 0.0752(12) Uiso 0.299(8) d PGDU B -2 C2F C 0.4265(12) 0.0463(8) 0.4790(5) 0.0752(12) Uiso 0.299(8) d PGD B -2 H2F H 0.4409 -0.0219 0.4772 0.090 Uiso 0.299(8) calc PR B -2 C3F C 0.4494(14) 0.1188(10) 0.4378(4) 0.0752(12) Uiso 0.299(8) d PGD B -2 H3F H 0.4796 0.1001 0.4078 0.090 Uiso 0.299(8) calc PR B -2 C4F C 0.4283(12) 0.2185(9) 0.4404(5) 0.0752(12) Uiso 0.299(8) d PGD B -2 H4F H 0.4440 0.2681 0.4122 0.090 Uiso 0.299(8) calc PR B -2 C5F C 0.3841(12) 0.2458(8) 0.4843(5) 0.0752(12) Uiso 0.299(8) d PGD B -2 H5F H 0.3696 0.3140 0.4861 0.090 Uiso 0.299(8) calc PR B -2 C6F C 0.3611(11) 0.1733(9) 0.5255(4) 0.0752(12) Uiso 0.299(8) d PGD B -2 H6F H 0.3309 0.1920 0.5555 0.090 Uiso 0.299(8) calc PR B -2 F1G F 0.3412(14) 0.3172(13) 0.4934(8) 0.141(9) Uani 0.188(8) d PDU C -3 C1G C 0.3724(10) 0.2271(11) 0.4929(6) 0.0752(12) Uiso 0.188(8) d PGDU C -3 C2G C 0.3734(18) 0.1602(14) 0.5374(6) 0.0752(12) Uiso 0.188(8) d PGD C -3 H2G H 0.3509 0.1815 0.5679 0.090 Uiso 0.188(8) calc PR C -3 C3G C 0.407(2) 0.0620(13) 0.5373(7) 0.0752(12) Uiso 0.188(8) d PGD C -3 H3G H 0.4078 0.0162 0.5677 0.090 Uiso 0.188(8) calc PR C -3 C4G C 0.4401(18) 0.0308(12) 0.4927(9) 0.0752(12) Uiso 0.188(8) d PGD C -3 H4G H 0.4632 -0.0363 0.4926 0.090 Uiso 0.188(8) calc PR C -3 C5G C 0.439(2) 0.0978(15) 0.4482(7) 0.0752(12) Uiso 0.188(8) d PGD C -3 H5G H 0.4616 0.0764 0.4177 0.090 Uiso 0.188(8) calc PR C -3 C6G C 0.4053(19) 0.1959(14) 0.4483(6) 0.0752(12) Uiso 0.188(8) d PGD C -3 H6G H 0.4047 0.2417 0.4179 0.090 Uiso 0.188(8) calc PR C -3 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 ZnA 0.0282(2) 0.0243(2) 0.02590(19) -0.00357(15) -0.00271(15) -0.00076(16) O1A 0.0283(13) 0.0248(12) 0.0365(13) -0.0023(10) -0.0013(10) 0.0015(10) C1A 0.0325(18) 0.0275(17) 0.0223(15) -0.0071(13) -0.0024(13) 0.0001(14) C11A 0.0288(18) 0.0363(19) 0.0219(15) -0.0021(13) -0.0015(13) -0.0005(15) C12A 0.0294(19) 0.034(2) 0.0341(18) 0.0036(15) 0.0045(14) 0.0055(15) C13A 0.037(2) 0.044(2) 0.047(2) 0.0117(18) 0.0003(17) 0.0098(18) C14A 0.032(2) 0.070(3) 0.051(2) 0.006(2) -0.0125(18) 0.006(2) C15A 0.039(2) 0.072(3) 0.052(3) -0.010(2) -0.0212(19) -0.003(2) C16A 0.037(2) 0.040(2) 0.041(2) -0.0092(17) -0.0104(16) 0.0007(17) C2A 0.0317(19) 0.0259(17) 0.0309(17) -0.0029(14) -0.0041(14) -0.0021(14) O3A 0.0316(14) 0.0266(13) 0.0432(14) 0.0009(11) -0.0045(11) 0.0027(11) C3A 0.0359(19) 0.0219(16) 0.0244(15) -0.0056(13) -0.0063(13) -0.0015(14) C31A 0.041(2) 0.0250(17) 0.0257(16) -0.0043(13) -0.0108(14) -0.0015(15) C32A 0.042(2) 0.031(2) 0.040(2) 0.0038(16) -0.0075(16) -0.0039(17) C33A 0.055(3) 0.042(2) 0.046(2) 0.0082(19) -0.0101(19) -0.016(2) C34A 0.089(4) 0.026(2) 0.040(2) -0.0036(17) -0.011(2) 0.006(2) C35A 0.091(4) 0.031(2) 0.040(2) 0.0011(17) 0.012(2) 0.023(2) C36A 0.060(3) 0.031(2) 0.0320(19) -0.0013(15) 0.0066(17) 0.0117(18) O4A 0.0430(15) 0.0372(15) 0.0310(13) 0.0001(11) 0.0035(11) 0.0124(12) C4A 0.0348(19) 0.0315(19) 0.0296(17) -0.0085(14) -0.0047(14) 0.0010(15) C41A 0.0299(19) 0.0306(19) 0.0352(18) -0.0070(15) -0.0018(14) -0.0004(15) C42A 0.047(2) 0.039(2) 0.0292(18) -0.0021(15) -0.0019(16) 0.0100(18) C43A 0.043(2) 0.045(2) 0.037(2) -0.0066(17) 0.0084(17) 0.0021(18) C44A 0.047(2) 0.033(2) 0.053(2) -0.0106(18) 0.0003(19) 0.0123(18) C45A 0.058(3) 0.032(2) 0.058(3) 0.0045(19) 0.016(2) 0.011(2) C46A 0.045(2) 0.034(2) 0.051(2) -0.0048(18) 0.0119(18) 0.0038(18) C5A 0.0346(19) 0.0320(19) 0.0295(17) -0.0039(14) 0.0012(14) 0.0002(15) O6A 0.0357(14) 0.0308(13) 0.0289(12) 0.0013(10) 0.0019(10) 0.0040(11) C6A 0.0236(16) 0.0315(18) 0.0289(16) -0.0068(14) -0.0051(13) -0.0031(14) C61A 0.0226(16) 0.0270(17) 0.0293(16) -0.0026(13) -0.0023(13) -0.0039(13) C62A 0.0314(19) 0.0288(18) 0.0302(17) -0.0044(14) 0.0004(14) -0.0035(14) C63A 0.038(2) 0.032(2) 0.041(2) -0.0070(16) -0.0051(16) 0.0021(16) C64A 0.046(2) 0.033(2) 0.0370(19) 0.0007(16) -0.0063(16) -0.0020(17) C65A 0.037(2) 0.040(2) 0.0258(16) -0.0020(15) -0.0048(14) -0.0036(16) C66A 0.0281(18) 0.0304(19) 0.0356(18) -0.0099(15) -0.0032(14) -0.0003(14) N7A 0.0248(14) 0.0231(14) 0.0268(13) -0.0034(11) -0.0026(11) -0.0029(11) C71A 0.0254(17) 0.0333(19) 0.0283(16) -0.0027(14) -0.0050(13) 0.0027(14) C72A 0.0277(18) 0.0260(17) 0.0307(17) -0.0067(13) -0.0049(13) 0.0063(14) C73A 0.0230(16) 0.0232(16) 0.0254(15) -0.0008(12) -0.0023(12) -0.0028(13) C74A 0.0264(18) 0.0233(17) 0.0354(17) -0.0047(14) -0.0071(14) 0.0029(13) C75A 0.0281(18) 0.0233(17) 0.0386(18) -0.0071(14) -0.0067(14) 0.0041(14) ZnB 0.0325(2) 0.0249(2) 0.02446(19) -0.00685(15) -0.00179(15) 0.00105(16) O1B 0.0376(14) 0.0279(13) 0.0258(11) -0.0095(9) -0.0023(10) 0.0063(10) C1B 0.0332(19) 0.0257(17) 0.0298(17) -0.0091(14) -0.0019(14) -0.0022(14) C11B 0.0285(18) 0.0262(18) 0.0321(17) -0.0069(14) 0.0020(14) 0.0009(14) C12B 0.046(2) 0.030(2) 0.039(2) -0.0092(16) -0.0073(16) -0.0022(17) C13B 0.049(3) 0.044(2) 0.042(2) -0.0051(18) -0.0166(18) -0.0013(19) C14B 0.040(2) 0.035(2) 0.052(2) 0.0036(18) 0.0011(18) 0.0065(17) C15B 0.067(3) 0.026(2) 0.049(2) -0.0074(17) 0.011(2) 0.0069(19) C16B 0.065(3) 0.0268(19) 0.0330(19) -0.0063(15) 0.0029(18) 0.0023(18) C2B 0.043(2) 0.0298(19) 0.0294(17) -0.0097(14) 0.0020(15) 0.0022(16) O3B 0.0378(14) 0.0328(14) 0.0275(12) -0.0060(10) -0.0004(10) 0.0013(11) C3B 0.0316(19) 0.035(2) 0.0265(16) -0.0071(14) -0.0004(14) -0.0039(15) C31B 0.035(2) 0.054(2) 0.0233(16) -0.0065(16) -0.0066(14) 0.0081(18) C32B 0.054(3) 0.068(3) 0.036(2) -0.024(2) -0.0011(18) -0.011(2) C33B 0.086(4) 0.086(4) 0.034(2) -0.025(2) -0.012(2) 0.008(3) C34B 0.160(6) 0.089(4) 0.023(2) -0.007(2) 0.010(3) 0.040(4) C35B 0.171(7) 0.062(4) 0.036(2) 0.018(2) 0.028(3) 0.042(4) C36B 0.089(4) 0.046(3) 0.030(2) 0.0046(18) 0.007(2) 0.025(2) O4B 0.0336(14) 0.0263(13) 0.0328(12) -0.0012(10) -0.0010(10) -0.0019(10) C4B 0.0360(19) 0.0249(17) 0.0243(15) -0.0098(13) -0.0032(13) 0.0003(14) C41B 0.037(2) 0.0300(19) 0.0280(17) -0.0063(14) 0.0008(14) 0.0024(15) C42B 0.040(2) 0.0272(19) 0.0333(18) -0.0019(14) 0.0053(15) 0.0002(16) C43B 0.055(3) 0.033(2) 0.044(2) 0.0036(17) 0.0087(19) 0.0053(19) C44B 0.062(3) 0.044(3) 0.038(2) 0.0097(18) 0.0055(19) 0.020(2) C45B 0.043(2) 0.065(3) 0.046(2) -0.006(2) -0.0106(19) 0.017(2) C46B 0.047(2) 0.046(2) 0.043(2) -0.0088(18) -0.0089(18) -0.0012(19) C5B 0.0291(18) 0.0270(18) 0.045(2) -0.0080(15) 0.0022(15) -0.0023(14) O6B 0.0345(14) 0.0248(12) 0.0347(13) -0.0048(10) 0.0005(10) 0.0002(10) C6B 0.038(2) 0.0251(17) 0.0302(17) -0.0107(14) 0.0040(14) -0.0002(15) C61B 0.035(2) 0.0252(18) 0.046(2) -0.0104(15) 0.0057(16) -0.0008(15) C62B 0.039(2) 0.035(2) 0.070(3) -0.011(2) 0.000(2) -0.0041(18) C63B 0.045(3) 0.036(2) 0.098(4) -0.023(2) 0.005(2) -0.010(2) C64B 0.058(3) 0.031(2) 0.093(4) -0.019(2) 0.019(3) -0.016(2) C65B 0.061(3) 0.029(2) 0.071(3) -0.002(2) 0.009(2) -0.010(2) C66B 0.046(2) 0.033(2) 0.053(2) -0.0064(18) 0.0064(18) -0.0076(18) N8B 0.0340(16) 0.0236(14) 0.0244(13) -0.0056(11) -0.0032(11) 0.0003(12) C81B 0.046(2) 0.0235(18) 0.0357(19) -0.0056(14) -0.0102(16) 0.0032(16) C82B 0.044(2) 0.0231(17) 0.0300(17) -0.0016(14) -0.0108(15) 0.0028(15) C83B 0.0244(17) 0.0232(16) 0.0278(16) -0.0062(13) -0.0010(13) 0.0031(13) C84B 0.0327(19) 0.0198(16) 0.0301(16) -0.0006(13) -0.0056(14) 0.0009(14) C85B 0.036(2) 0.0235(17) 0.0282(16) -0.0031(13) -0.0071(14) -0.0004(14) ZnC 0.0298(2) 0.0248(2) 0.02624(19) -0.00922(15) -0.00399(15) 0.00171(16) O1C 0.0395(14) 0.0284(13) 0.0271(12) -0.0077(10) -0.0038(10) 0.0052(11) C1C 0.0306(18) 0.0246(17) 0.0307(16) -0.0082(13) -0.0021(13) -0.0028(14) C11C 0.0267(17) 0.0227(16) 0.0298(16) -0.0084(13) -0.0020(13) -0.0010(13) C12C 0.040(2) 0.032(2) 0.0339(18) -0.0110(15) -0.0047(15) 0.0006(16) C13C 0.047(2) 0.039(2) 0.0348(19) -0.0010(16) -0.0059(17) 0.0011(18) C14C 0.052(3) 0.029(2) 0.043(2) 0.0028(16) 0.0048(18) 0.0033(18) C15C 0.062(3) 0.0254(19) 0.040(2) -0.0059(16) 0.0080(18) 0.0041(18) C16C 0.049(2) 0.0278(19) 0.0319(18) -0.0066(15) -0.0010(16) -0.0001(16) C2C 0.049(2) 0.0281(19) 0.0259(16) -0.0068(14) -0.0050(15) 0.0074(16) O3C 0.0385(14) 0.0250(12) 0.0264(11) -0.0046(9) -0.0009(10) 0.0054(10) C3C 0.0338(19) 0.0286(18) 0.0213(15) -0.0061(13) -0.0040(13) 0.0026(14) C31C 0.0333(19) 0.037(2) 0.0244(16) -0.0067(14) -0.0035(14) 0.0059(15) C32C 0.065(3) 0.038(2) 0.0310(19) -0.0094(16) 0.0062(18) -0.001(2) C33C 0.077(3) 0.048(3) 0.031(2) -0.0169(18) 0.008(2) 0.004(2) C34C 0.034(2) 0.062(3) 0.0272(18) -0.0040(17) 0.0027(15) 0.0042(19) C35C 0.0294(19) 0.044(2) 0.0343(19) 0.0028(16) -0.0066(15) -0.0046(16) C36C 0.0253(17) 0.036(2) 0.0333(18) -0.0074(15) -0.0060(14) -0.0003(15) O4C 0.0288(13) 0.0269(13) 0.0370(13) -0.0049(10) -0.0069(10) 0.0001(10) C4C 0.0318(19) 0.0297(18) 0.0275(16) -0.0101(14) -0.0031(14) 0.0017(14) C41C 0.0259(17) 0.0264(18) 0.0380(18) -0.0050(14) -0.0014(14) -0.0009(14) C42C 0.034(2) 0.0298(19) 0.043(2) -0.0108(16) -0.0048(16) 0.0028(15) C43C 0.037(2) 0.032(2) 0.057(2) -0.0115(18) -0.0072(18) 0.0023(17) C44C 0.038(2) 0.033(2) 0.055(2) 0.0047(18) 0.0010(18) 0.0042(17) C45C 0.041(2) 0.043(2) 0.046(2) 0.0056(18) -0.0158(18) -0.0057(18) C46C 0.035(2) 0.038(2) 0.044(2) -0.0020(17) -0.0120(16) -0.0059(17) C5C 0.0291(18) 0.0281(18) 0.0364(18) -0.0057(14) -0.0061(14) -0.0031(14) O6C 0.0329(14) 0.0264(13) 0.0423(14) -0.0043(11) -0.0037(11) 0.0006(11) C6C 0.0345(19) 0.0271(18) 0.0291(17) -0.0103(14) 0.0035(14) -0.0036(15) C61C 0.033(2) 0.032(2) 0.044(2) -0.0134(16) 0.0075(16) -0.0026(16) C62C 0.049(3) 0.043(2) 0.058(3) -0.010(2) -0.007(2) -0.013(2) C63C 0.048(3) 0.056(3) 0.080(3) -0.024(3) -0.001(2) -0.021(2) C64C 0.061(3) 0.057(3) 0.090(4) -0.020(3) 0.022(3) -0.030(3) C65C 0.089(4) 0.064(4) 0.078(4) 0.012(3) 0.000(3) -0.032(3) C66C 0.069(3) 0.047(3) 0.064(3) 0.006(2) -0.004(2) -0.018(2) N7C 0.0324(16) 0.0246(15) 0.0295(14) -0.0104(11) -0.0051(12) 0.0035(12) C71C 0.051(2) 0.0202(17) 0.0337(18) -0.0050(14) -0.0116(16) 0.0012(16) C72C 0.064(3) 0.0269(19) 0.0309(18) -0.0031(15) -0.0178(18) -0.0008(18) C73C 0.0342(19) 0.0284(18) 0.0306(17) -0.0089(14) -0.0067(14) -0.0004(15) C74C 0.044(2) 0.0271(19) 0.0381(19) -0.0121(15) -0.0113(16) 0.0029(16) C75C 0.048(2) 0.0298(19) 0.0296(17) -0.0071(14) -0.0107(15) 0.0075(17) F1E 0.161(8) 0.193(10) 0.072(5) 0.008(5) 0.011(5) -0.036(7) F1F 0.218(17) 0.170(15) 0.171(14) -0.005(12) 0.065(12) -0.003(13) F1G 0.163(18) 0.097(15) 0.168(17) -0.033(13) -0.025(14) -0.007(13) _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 ZnA O4A 1.997(2) . ? ZnA O1A 2.006(2) . ? ZnA O3A 2.029(2) . ? ZnA O6A 2.050(2) . ? ZnA N7A 2.073(3) . ? O1A C1A 1.274(4) . ? C1A C2A 1.393(5) . ? C1A C11A 1.498(5) . ? C11A C12A 1.391(5) . ? C11A C16A 1.393(5) . ? C12A C13A 1.389(5) . ? C13A C14A 1.381(6) . ? C14A C15A 1.367(7) . ? C15A C16A 1.378(5) . ? C2A C3A 1.409(5) . ? O3A C3A 1.253(4) . ? C3A C31A 1.498(5) . ? C31A C32A 1.376(5) . ? C31A C36A 1.392(5) . ? C32A C33A 1.389(5) . ? C33A C34A 1.369(6) . ? C34A C35A 1.371(7) . ? C35A C36A 1.378(5) . ? O4A C4A 1.263(4) . ? C4A C5A 1.398(5) . ? C4A C41A 1.504(5) . ? C41A C42A 1.389(5) . ? C41A C46A 1.389(5) . ? C42A C43A 1.378(5) . ? C43A C44A 1.370(6) . ? C44A C45A 1.377(6) . ? C45A C46A 1.378(5) . ? C5A C6A 1.400(5) . ? O6A C6A 1.271(4) . ? C6A C61A 1.495(5) . ? C61A C66A 1.386(5) . ? C61A C62A 1.404(5) . ? C62A C63A 1.390(5) . ? C63A C64A 1.383(5) . ? C64A C65A 1.380(5) . ? C65A C66A 1.389(5) . ? N7A C71A 1.332(4) . ? N7A C75A 1.349(4) . ? C71A C72A 1.375(5) . ? C72A C73A 1.389(4) . ? C73A C74A 1.383(4) . ? C73A C83B 1.484(4) . ? C74A C75A 1.379(5) . ? ZnB O3B 1.987(2) . ? ZnB O6B 2.008(2) . ? ZnB O4B 2.043(2) . ? ZnB O1B 2.050(2) . ? ZnB N8B 2.097(3) . ? O1B C1B 1.264(4) . ? C1B C2B 1.406(5) . ? C1B C11B 1.496(5) . ? C11B C12B 1.391(5) . ? C11B C16B 1.398(5) . ? C12B C13B 1.383(5) . ? C13B C14B 1.382(6) . ? C14B C15B 1.378(6) . ? C15B C16B 1.374(5) . ? C2B C3B 1.402(5) . ? O3B C3B 1.279(4) . ? C3B C31B 1.496(5) . ? C31B C36B 1.377(6) . ? C31B C32B 1.389(6) . ? C32B C33B 1.373(6) . ? C33B C34B 1.348(8) . ? C34B C35B 1.375(8) . ? C35B C36B 1.387(6) . ? O4B C4B 1.266(4) . ? C4B C5B 1.406(5) . ? C4B C41B 1.493(5) . ? C41B C42B 1.393(5) . ? C41B C46B 1.396(5) . ? C42B C43B 1.389(5) . ? C43B C44B 1.376(6) . ? C44B C45B 1.377(7) . ? C45B C46B 1.386(6) . ? C5B C6B 1.390(5) . ? O6B C6B 1.277(4) . ? C6B C61B 1.502(5) . ? C61B C62B 1.385(5) . ? C61B C66B 1.387(5) . ? C62B C63B 1.381(6) . ? C63B C64B 1.375(7) . ? C64B C65B 1.370(7) . ? C65B C66B 1.394(6) . ? N8B C81B 1.336(4) . ? N8B C85B 1.341(4) . ? C81B C82B 1.382(5) . ? C82B C83B 1.385(5) . ? C83B C84B 1.393(4) . ? C84B C85B 1.376(5) . ? ZnC O3C 1.986(2) . ? ZnC O6C 1.986(2) . ? ZnC O1C 2.041(2) . ? ZnC O4C 2.049(2) . ? ZnC N7C 2.075(3) . ? O1C C1C 1.271(4) . ? C1C C2C 1.415(5) . ? C1C C11C 1.495(5) . ? C11C C12C 1.385(5) . ? C11C C16C 1.401(5) . ? C12C C13C 1.384(5) . ? C13C C14C 1.376(5) . ? C14C C15C 1.380(5) . ? C15C C16C 1.383(5) . ? C2C C3C 1.394(5) . ? O3C C3C 1.268(4) . ? C3C C31C 1.503(4) . ? C31C C36C 1.380(5) . ? C31C C32C 1.392(5) . ? C32C C33C 1.386(5) . ? C33C C34C 1.381(6) . ? C34C C35C 1.373(6) . ? C35C C36C 1.380(5) . ? O4C C4C 1.268(4) . ? C4C C5C 1.395(5) . ? C4C C41C 1.492(5) . ? C41C C46C 1.375(5) . ? C41C C42C 1.395(5) . ? C42C C43C 1.384(5) . ? C43C C44C 1.380(6) . ? C44C C45C 1.374(6) . ? C45C C46C 1.392(5) . ? C5C C6C 1.401(5) . ? O6C C6C 1.270(4) . ? C6C C61C 1.493(5) . ? C61C C66C 1.372(6) . ? C61C C62C 1.382(6) . ? C62C C63C 1.388(6) . ? C63C C64C 1.372(7) . ? C64C C65C 1.360(8) . ? C65C C66C 1.377(7) . ? N7C C75C 1.334(4) . ? N7C C71C 1.341(4) . ? C71C C72C 1.370(5) . ? C72C C73C 1.387(5) . ? C73C C74C 1.400(5) . ? C73C C73C 1.485(6) 2_776 ? C74C C75C 1.386(5) . ? F1E C1E 1.277(8) . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C2E C3E 1.3900 . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C5E C6E 1.3900 . ? F1F C1F 1.272(10) . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? F1G C1G 1.277(10) . ? C1G C2G 1.3900 . ? C1G C6G 1.3900 . ? C2G C3G 1.3900 . ? C3G C4G 1.3900 . ? C4G C5G 1.3900 . ? C5G C6G 1.3900 . ? 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 O4A ZnA O1A 149.12(11) . . ? O4A ZnA O3A 84.96(10) . . ? O1A ZnA O3A 89.00(10) . . ? O4A ZnA O6A 87.76(10) . . ? O1A ZnA O6A 89.93(9) . . ? O3A ZnA O6A 163.94(10) . . ? O4A ZnA N7A 107.32(11) . . ? O1A ZnA N7A 103.53(10) . . ? O3A ZnA N7A 99.00(10) . . ? O6A ZnA N7A 96.83(10) . . ? C1A O1A ZnA 126.4(2) . . ? O1A C1A C2A 126.2(3) . . ? O1A C1A C11A 115.2(3) . . ? C2A C1A C11A 118.6(3) . . ? C12A C11A C16A 118.4(3) . . ? C12A C11A C1A 120.3(3) . . ? C16A C11A C1A 121.2(3) . . ? C13A C12A C11A 120.5(4) . . ? C14A C13A C12A 119.9(4) . . ? C15A C14A C13A 120.0(4) . . ? C14A C15A C16A 120.5(4) . . ? C15A C16A C11A 120.6(4) . . ? C1A C2A C3A 124.9(3) . . ? C3A O3A ZnA 128.2(2) . . ? O3A C3A C2A 124.3(3) . . ? O3A C3A C31A 116.4(3) . . ? C2A C3A C31A 119.3(3) . . ? C32A C31A C36A 119.0(3) . . ? C32A C31A C3A 123.4(3) . . ? C36A C31A C3A 117.5(3) . . ? C31A C32A C33A 120.2(4) . . ? C34A C33A C32A 120.6(4) . . ? C33A C34A C35A 119.3(4) . . ? C34A C35A C36A 121.0(4) . . ? C35A C36A C31A 119.9(4) . . ? C4A O4A ZnA 129.3(2) . . ? O4A C4A C5A 124.4(3) . . ? O4A C4A C41A 114.6(3) . . ? C5A C4A C41A 121.1(3) . . ? C42A C41A C46A 117.9(3) . . ? C42A C41A C4A 123.9(3) . . ? C46A C41A C4A 118.1(3) . . ? C43A C42A C41A 121.0(4) . . ? C44A C43A C42A 120.5(4) . . ? C43A C44A C45A 119.1(4) . . ? C44A C45A C46A 120.8(4) . . ? C45A C46A C41A 120.5(4) . . ? C4A C5A C6A 125.1(3) . . ? C6A O6A ZnA 127.1(2) . . ? O6A C6A C5A 125.1(3) . . ? O6A C6A C61A 116.1(3) . . ? C5A C6A C61A 118.8(3) . . ? C66A C61A C62A 118.3(3) . . ? C66A C61A C6A 123.0(3) . . ? C62A C61A C6A 118.6(3) . . ? C63A C62A C61A 120.8(3) . . ? C64A C63A C62A 119.5(4) . . ? C65A C64A C63A 120.6(3) . . ? C64A C65A C66A 119.8(3) . . ? C61A C66A C65A 121.0(3) . . ? C71A N7A C75A 117.9(3) . . ? C71A N7A ZnA 118.7(2) . . ? C75A N7A ZnA 123.4(2) . . ? N7A C71A C72A 123.2(3) . . ? C71A C72A C73A 119.1(3) . . ? C74A C73A C72A 117.8(3) . . ? C74A C73A C83B 121.5(3) . . ? C72A C73A C83B 120.7(3) . . ? C75A C74A C73A 119.7(3) . . ? N7A C75A C74A 122.1(3) . . ? O3B ZnB O6B 114.42(10) . . ? O3B ZnB O4B 92.55(10) . . ? O6B ZnB O4B 88.98(10) . . ? O3B ZnB O1B 90.00(9) . . ? O6B ZnB O1B 87.18(10) . . ? O4B ZnB O1B 176.02(10) . . ? O3B ZnB N8B 122.47(10) . . ? O6B ZnB N8B 123.08(10) . . ? O4B ZnB N8B 90.18(10) . . ? O1B ZnB N8B 91.03(10) . . ? C1B O1B ZnB 124.5(2) . . ? O1B C1B C2B 124.5(3) . . ? O1B C1B C11B 116.9(3) . . ? C2B C1B C11B 118.6(3) . . ? C12B C11B C16B 118.2(3) . . ? C12B C11B C1B 119.5(3) . . ? C16B C11B C1B 122.3(3) . . ? C13B C12B C11B 120.9(4) . . ? C14B C13B C12B 119.7(4) . . ? C15B C14B C13B 120.1(4) . . ? C16B C15B C14B 120.1(4) . . ? C15B C16B C11B 120.8(4) . . ? C3B C2B C1B 125.4(3) . . ? C3B O3B ZnB 124.4(2) . . ? O3B C3B C2B 126.3(3) . . ? O3B C3B C31B 116.3(3) . . ? C2B C3B C31B 117.3(3) . . ? C36B C31B C32B 118.7(4) . . ? C36B C31B C3B 119.6(4) . . ? C32B C31B C3B 121.7(4) . . ? C33B C32B C31B 120.4(5) . . ? C34B C33B C32B 120.8(5) . . ? C33B C34B C35B 119.9(4) . . ? C34B C35B C36B 120.2(5) . . ? C31B C36B C35B 120.0(5) . . ? C4B O4B ZnB 126.8(2) . . ? O4B C4B C5B 125.6(3) . . ? O4B C4B C41B 116.0(3) . . ? C5B C4B C41B 118.4(3) . . ? C42B C41B C46B 118.5(4) . . ? C42B C41B C4B 119.1(3) . . ? C46B C41B C4B 122.4(3) . . ? C43B C42B C41B 120.6(4) . . ? C44B C43B C42B 120.2(4) . . ? C43B C44B C45B 119.9(4) . . ? C44B C45B C46B 120.4(4) . . ? C45B C46B C41B 120.4(4) . . ? C6B C5B C4B 124.8(3) . . ? C6B O6B ZnB 127.8(2) . . ? O6B C6B C5B 125.4(3) . . ? O6B C6B C61B 115.7(3) . . ? C5B C6B C61B 118.9(3) . . ? C62B C61B C66B 118.7(4) . . ? C62B C61B C6B 122.1(4) . . ? C66B C61B C6B 119.1(3) . . ? C63B C62B C61B 120.6(4) . . ? C64B C63B C62B 120.6(5) . . ? C65B C64B C63B 119.5(4) . . ? C64B C65B C66B 120.6(4) . . ? C61B C66B C65B 120.0(4) . . ? C81B N8B C85B 116.9(3) . . ? C81B N8B ZnB 121.8(2) . . ? C85B N8B ZnB 121.3(2) . . ? N8B C81B C82B 123.3(3) . . ? C81B C82B C83B 119.6(3) . . ? C82B C83B C84B 117.3(3) . . ? C82B C83B C73A 120.4(3) . . ? C84B C83B C73A 122.4(3) . . ? C85B C84B C83B 119.3(3) . . ? N8B C85B C84B 123.5(3) . . ? O3C ZnC O6C 117.05(10) . . ? O3C ZnC O1C 89.76(9) . . ? O6C ZnC O1C 90.16(10) . . ? O3C ZnC O4C 90.83(9) . . ? O6C ZnC O4C 88.47(10) . . ? O1C ZnC O4C 178.63(10) . . ? O3C ZnC N7C 118.12(11) . . ? O6C ZnC N7C 124.77(11) . . ? O1C ZnC N7C 92.39(10) . . ? O4C ZnC N7C 88.42(10) . . ? C1C O1C ZnC 125.3(2) . . ? O1C C1C C2C 124.2(3) . . ? O1C C1C C11C 116.0(3) . . ? C2C C1C C11C 119.7(3) . . ? C12C C11C C16C 119.2(3) . . ? C12C C11C C1C 119.1(3) . . ? C16C C11C C1C 121.7(3) . . ? C13C C12C C11C 120.5(3) . . ? C14C C13C C12C 120.2(4) . . ? C13C C14C C15C 120.0(4) . . ? C14C C15C C16C 120.5(4) . . ? C15C C16C C11C 119.6(3) . . ? C3C C2C C1C 125.1(3) . . ? C3C O3C ZnC 125.3(2) . . ? O3C C3C C2C 126.4(3) . . ? O3C C3C C31C 114.8(3) . . ? C2C C3C C31C 118.7(3) . . ? C36C C31C C32C 119.1(3) . . ? C36C C31C C3C 119.6(3) . . ? C32C C31C C3C 121.3(3) . . ? C33C C32C C31C 119.4(4) . . ? C34C C33C C32C 120.8(4) . . ? C35C C34C C33C 119.6(3) . . ? C34C C35C C36C 119.9(4) . . ? C31C C36C C35C 121.1(3) . . ? C4C O4C ZnC 126.1(2) . . ? O4C C4C C5C 125.0(3) . . ? O4C C4C C41C 115.6(3) . . ? C5C C4C C41C 119.4(3) . . ? C46C C41C C42C 118.7(3) . . ? C46C C41C C4C 122.2(3) . . ? C42C C41C C4C 119.0(3) . . ? C43C C42C C41C 120.4(4) . . ? C44C C43C C42C 120.3(4) . . ? C45C C44C C43C 119.4(4) . . ? C44C C45C C46C 120.5(4) . . ? C41C C46C C45C 120.6(4) . . ? C4C C5C C6C 125.0(3) . . ? C6C O6C ZnC 127.9(2) . . ? O6C C6C C5C 125.0(3) . . ? O6C C6C C61C 115.9(3) . . ? C5C C6C C61C 119.1(3) . . ? C66C C61C C62C 117.8(4) . . ? C66C C61C C6C 118.6(4) . . ? C62C C61C C6C 123.6(4) . . ? C61C C62C C63C 120.9(4) . . ? C64C C63C C62C 119.8(5) . . ? C65C C64C C63C 119.8(5) . . ? C64C C65C C66C 120.2(5) . . ? C61C C66C C65C 121.6(5) . . ? C75C N7C C71C 117.2(3) . . ? C75C N7C ZnC 121.3(2) . . ? C71C N7C ZnC 121.5(2) . . ? N7C C71C C72C 123.1(3) . . ? C71C C72C C73C 120.5(3) . . ? C72C C73C C74C 116.2(3) . . ? C72C C73C C73C 122.2(4) . 2_776 ? C74C C73C C73C 121.6(4) . 2_776 ? C75C C74C C73C 119.7(3) . . ? N7C C75C C74C 123.1(3) . . ? F1E C1E C2E 118.3(4) . . ? F1E C1E C6E 121.7(4) . . ? C2E C1E C6E 120.0 . . ? C1E C2E C3E 120.0 . . ? C4E C3E C2E 120.0 . . ? C3E C4E C5E 120.0 . . ? C6E C5E C4E 120.0 . . ? C5E C6E C1E 120.0 . . ? F1F C1F C2F 119.6(5) . . ? F1F C1F C6F 120.4(5) . . ? C2F C1F C6F 120.0 . . ? C1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C5F C4F C3F 120.0 . . ? C4F C5F C6F 120.0 . . ? C5F C6F C1F 120.0 . . ? F1G C1G C2G 119.5(5) . . ? F1G C1G C6G 120.5(5) . . ? C2G C1G C6G 120.0 . . ? C1G C2G C3G 120.0 . . ? C4G C3G C2G 120.0 . . ? C3G C4G C5G 120.0 . . ? C6G C5G C4G 120.0 . . ? C5G C6G C1G 120.0 . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 28.75 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.692 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.085