Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name 'M. J. Cook' 'Shaya Al-Raqa' 'David L. Hughes' _publ_contact_author_name 'Prof M. J. Cook' _publ_contact_author_address ; School of Chemical Sciences University of East Anglia Norwich Norfolk NR4 7TJ ; _publ_contact_author_email M.COOK@UEA.AC.UK _publ_section_title ; 1,4-Dibutoxy-2,3-di(pyridyl)-8,11,15,18,22,25-hexakis(hexyl)- phthalocyaninato zinc, a racemic self-assembled coordination polymer in the solid state ; #============================================================================== data_shaya3x _database_code_CSD 191667 _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,4-Dibutoxy-2,3-di(pyridyl)-8,11,15,18,22,25-hexakis(hexyl)- phthalocyaninato zinc ; _chemical_name_common 'Zn phthalocyanine coordination polymer' _chemical_melting_point ? _chemical_formula_moiety 'C86 H110 N10 O2 Zn' _chemical_formula_structural 'Zn phthalocyanine coordination polymer' _chemical_formula_sum 'C86 H110 N10 O2 Zn' _chemical_formula_weight 1381.21 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_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.979(4) _cell_length_b 27.995(9) _cell_length_c 28.253(8) _cell_angle_alpha 98.52(2) _cell_angle_beta 90.19(1) _cell_angle_gamma 92.27(2) _cell_volume 15615(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prisms _exptl_crystal_colour 'shiny, dark green' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5936 _exptl_absorpt_coefficient_mu 0.368 _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku R-Axis-IIc' _diffrn_measurement_method 'image-plate oscillation photos' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 45798 _diffrn_reflns_av_R_equivalents 0.1194 _diffrn_reflns_av_sigmaI/netI 0.1905 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 20.00 _reflns_number_total 26641 _reflns_number_gt 14910 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'MSC R-Axis-II control software' _computing_cell_refinement 'DENZO/CELL (Otwinowski and Minor, 1985)' _computing_data_reduction 'DENZO, SCALEPACK (Otwinowski and Minor, 1985)' _computing_structure_solution 'XS (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1971)' _computing_publication_material 'SHELXL (Sheldrick, 1997)' _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. There is disorder in the C(41) butyl groups of each of Molecules 1 and 3. In Molecule 3, the hexyl group of C(341) shows disorder; C(346) at the end of the same hexyl group of Molecule 3 also has two partially occupied sites. Disorder in Molecule 4 is more widespread, showing alternative sites in parts of five of the hexyl side-chains. Carbon atoms involved in disorder were refined isotropically with site occupancies adjusted to give approximately equal Uiso values for the alternative sites. Hydrogen atoms were not included on these atoms, nor on adjacent, bonded carbon atoms. Since, in some cases, the disorder was not fully resolved, no geometrical constraints were imposed. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.10P)^2^] 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 26641 _refine_ls_number_parameters 3430 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2160 _refine_ls_R_factor_gt 0.1461 _refine_ls_wR_factor_ref 0.3456 _refine_ls_wR_factor_gt 0.3307 _refine_ls_goodness_of_fit_ref 1.619 _refine_ls_restrained_S_all 1.619 _refine_ls_shift/su_max 0.104 _refine_ls_shift/su_mean 0.004 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_1 Zn 0.53917(10) 0.34787(6) 0.95056(6) 0.0378(6) Uani 1 1 d . . . N1_1 N 0.4973(8) 0.3244(5) 0.8848(4) 0.045(4) Uani 1 1 d . . . C2_1 C 0.5212(11) 0.2855(6) 0.8538(5) 0.040(5) Uani 1 1 d . . . C3_1 C 0.4706(9) 0.2691(6) 0.8172(6) 0.048(5) Uani 1 1 d . . . C4_1 C 0.4679(10) 0.2316(6) 0.7790(5) 0.042(5) Uani 1 1 d . . . O41_1 O 0.5180(6) 0.1988(4) 0.7705(3) 0.040(3) Uani 1 1 d . . . C42_1 C 0.503(2) 0.1584(13) 0.8031(11) 0.032(11) Uiso 0.50 1 d P . . C92_1 C 0.532(2) 0.1655(13) 0.8041(11) 0.029(11) Uiso 0.50 1 d P . . C43_1 C 0.551(2) 0.1144(16) 0.7892(15) 0.057(14) Uiso 0.50 1 d P . . C93_1 C 0.567(2) 0.1246(16) 0.7749(15) 0.056(15) Uiso 0.50 1 d P . . C44_1 C 0.5160(18) 0.0917(11) 0.7393(10) 0.054(9) Uiso 0.60 1 d P . . C94_1 C 0.558(3) 0.0958(19) 0.7338(17) 0.065(16) Uiso 0.40 1 d P . . C45_1 C 0.5645(17) 0.0476(9) 0.7132(9) 0.162(14) Uani 1 1 d . . . C5_1 C 0.4127(9) 0.2286(6) 0.7453(5) 0.042(5) Uani 1 1 d . . . C51_1 C 0.4132(8) 0.1888(6) 0.7058(5) 0.039(5) Uani 1 1 d . . . C52_1 C 0.4662(8) 0.1875(6) 0.6712(6) 0.048(5) Uani 1 1 d . . . H52_1 H 0.4987 0.2125 0.6734 0.058 Uiso 1 1 calc R . . C53_1 C 0.4683(9) 0.1484(6) 0.6345(5) 0.055(6) Uani 1 1 d . . . H53_1 H 0.5034 0.1478 0.6130 0.066 Uiso 1 1 calc R . . N54_1 N 0.4232(9) 0.1121(5) 0.6286(4) 0.052(4) Uani 1 1 d . . . C55_1 C 0.3731(9) 0.1124(6) 0.6590(5) 0.044(5) Uani 1 1 d . . . H55_1 H 0.3405 0.0875 0.6551 0.053 Uiso 1 1 calc R . . C56_1 C 0.3691(10) 0.1505(6) 0.6975(6) 0.055(5) Uani 1 1 d . . . H56_1 H 0.3336 0.1493 0.7185 0.066 Uiso 1 1 calc R . . C6_1 C 0.3620(9) 0.2617(6) 0.7517(5) 0.037(4) Uani 1 1 d . . . C61_1 C 0.3053(9) 0.2585(6) 0.7167(6) 0.039(5) Uani 1 1 d . . . C62_1 C 0.2419(11) 0.2529(6) 0.7311(6) 0.060(6) Uani 1 1 d . . . H62_1 H 0.2332 0.2528 0.7634 0.073 Uiso 1 1 calc R . . C63_1 C 0.1875(10) 0.2471(6) 0.6974(7) 0.059(6) Uani 1 1 d . . . H63_1 H 0.1439 0.2450 0.7086 0.071 Uiso 1 1 calc R . . N64_1 N 0.1975(10) 0.2444(5) 0.6499(5) 0.065(5) Uani 1 1 d . . . C65_1 C 0.2609(13) 0.2480(7) 0.6371(7) 0.072(6) Uani 1 1 d . . . H65_1 H 0.2693 0.2448 0.6044 0.087 Uiso 1 1 calc R . . C66_1 C 0.3151(9) 0.2559(6) 0.6669(5) 0.047(5) Uani 1 1 d . . . H66_1 H 0.3579 0.2596 0.6548 0.056 Uiso 1 1 calc R . . C7_1 C 0.3665(9) 0.3001(6) 0.7906(6) 0.043(5) Uani 1 1 d . . . O71_1 O 0.3160(6) 0.3321(5) 0.7939(3) 0.051(3) Uani 1 1 d . . . C72_1 C 0.3418(12) 0.3754(7) 0.7728(9) 0.085(9) Uani 1 1 d . . . H72A_1 H 0.3740 0.3941 0.7945 0.101 Uiso 1 1 calc R . . H72B_1 H 0.3638 0.3651 0.7427 0.101 Uiso 1 1 calc R . . C73_1 C 0.2894(16) 0.4023(12) 0.7658(9) 0.153(15) Uani 1 1 d . . . H73A_1 H 0.3075 0.4320 0.7560 0.184 Uiso 1 1 calc R . . H73B_1 H 0.2687 0.4113 0.7966 0.184 Uiso 1 1 calc R . . C74_1 C 0.2318(18) 0.3824(11) 0.7294(11) 0.171(14) Uani 1 1 d . . . H74A_1 H 0.2086 0.3563 0.7426 0.206 Uiso 1 1 calc R . . H74B_1 H 0.2534 0.3677 0.7004 0.206 Uiso 1 1 calc R . . C75_1 C 0.1735(17) 0.4167(11) 0.7125(11) 0.182(14) Uani 1 1 d . . . H75A_1 H 0.1423 0.3971 0.6913 0.273 Uiso 1 1 calc R . . H75B_1 H 0.1940 0.4412 0.6962 0.273 Uiso 1 1 calc R . . H75C_1 H 0.1503 0.4317 0.7401 0.273 Uiso 1 1 calc R . . C8_1 C 0.4191(10) 0.3022(5) 0.8232(5) 0.035(5) Uani 1 1 d . . . C9_1 C 0.4369(10) 0.3344(6) 0.8689(6) 0.047(5) Uani 1 1 d . . . N10_1 N 0.3952(7) 0.3673(5) 0.8910(4) 0.041(4) Uani 1 1 d . . . N11_1 N 0.4684(6) 0.3946(4) 0.9593(4) 0.029(3) Uiso 1 1 d . . . C12_1 C 0.4095(9) 0.3968(6) 0.9327(6) 0.048(5) Uani 1 1 d . . . C13_1 C 0.3625(9) 0.4318(5) 0.9552(5) 0.036(4) Uani 1 1 d . . . C14_1 C 0.2986(9) 0.4425(6) 0.9449(5) 0.038(5) Uani 1 1 d . . . C141_1 C 0.2592(9) 0.4191(7) 0.8991(5) 0.060(6) Uani 1 1 d . . . H14A_1 H 0.2317 0.4430 0.8879 0.072 Uiso 1 1 calc R . . H14B_1 H 0.2906 0.4082 0.8741 0.072 Uiso 1 1 calc R . . C142_1 C 0.2167(11) 0.3783(7) 0.9089(7) 0.080(7) Uani 1 1 d . . . H14C_1 H 0.1882 0.3893 0.9357 0.096 Uiso 1 1 calc R . . H14D_1 H 0.2452 0.3542 0.9189 0.096 Uiso 1 1 calc R . . C143_1 C 0.1711(13) 0.3530(7) 0.8668(6) 0.096(8) Uani 1 1 d . . . H14E_1 H 0.1992 0.3370 0.8418 0.115 Uiso 1 1 calc R . . H14F_1 H 0.1427 0.3283 0.8783 0.115 Uiso 1 1 calc R . . C144_1 C 0.1265(12) 0.3878(8) 0.8450(7) 0.097(8) Uani 1 1 d . . . H14G_1 H 0.1559 0.4095 0.8301 0.116 Uiso 1 1 calc R . . H14H_1 H 0.1001 0.3687 0.8196 0.116 Uiso 1 1 calc R . . C145_1 C 0.0810(17) 0.4172(11) 0.8751(11) 0.167(12) Uiso 1 1 d . . . H14I_1 H 0.0479 0.4301 0.8557 0.200 Uiso 1 1 calc R . . H14J_1 H 0.1052 0.4439 0.8944 0.200 Uiso 1 1 calc R . . C146_1 C 0.042(2) 0.3791(14) 0.9113(13) 0.237(18) Uiso 1 1 d . . . H14K_1 H 0.0105 0.3967 0.9316 0.355 Uiso 1 1 calc R . . H14L_1 H 0.0756 0.3672 0.9307 0.355 Uiso 1 1 calc R . . H14M_1 H 0.0197 0.3524 0.8916 0.355 Uiso 1 1 calc R . . C15_1 C 0.2690(9) 0.4777(6) 0.9778(6) 0.053(5) Uani 1 1 d . . . H15_1 H 0.2259 0.4865 0.9713 0.063 Uiso 1 1 calc R . . C16_1 C 0.2999(10) 0.4996(5) 1.0184(5) 0.041(5) Uani 1 1 d . . . H16_1 H 0.2772 0.5227 1.0385 0.049 Uiso 1 1 calc R . . C17_1 C 0.3650(9) 0.4888(6) 1.0316(6) 0.043(5) Uani 1 1 d . . . C171_1 C 0.3981(9) 0.5154(5) 1.0762(5) 0.044(5) Uani 1 1 d . . . H17A_1 H 0.4146 0.4915 1.0944 0.053 Uiso 1 1 calc R . . H17B_1 H 0.4368 0.5335 1.0667 0.053 Uiso 1 1 calc R . . C172_1 C 0.3577(9) 0.5495(6) 1.1092(5) 0.054(5) Uani 1 1 d . . . H17C_1 H 0.3168 0.5329 1.1175 0.065 Uiso 1 1 calc R . . H17D_1 H 0.3455 0.5762 1.0932 0.065 Uiso 1 1 calc R . . C173_1 C 0.3987(9) 0.5693(6) 1.1561(5) 0.050(5) Uani 1 1 d . . . H17E_1 H 0.4110 0.5422 1.1717 0.060 Uiso 1 1 calc R . . H17F_1 H 0.4398 0.5854 1.1474 0.060 Uiso 1 1 calc R . . C174_1 C 0.3602(10) 0.6048(6) 1.1917(5) 0.072(7) Uani 1 1 d . . . H17G_1 H 0.3598 0.6357 1.1802 0.086 Uiso 1 1 calc R . . H17H_1 H 0.3141 0.5928 1.1929 0.086 Uiso 1 1 calc R . . C175_1 C 0.3896(11) 0.6123(6) 1.2419(6) 0.076(7) Uani 1 1 d . . . H17I_1 H 0.3627 0.6348 1.2624 0.091 Uiso 1 1 calc R . . H17J_1 H 0.3875 0.5818 1.2543 0.091 Uiso 1 1 calc R . . C176_1 C 0.4615(11) 0.6317(8) 1.2439(7) 0.094(8) Uani 1 1 d . . . H17K_1 H 0.4783 0.6342 1.2761 0.141 Uiso 1 1 calc R . . H17L_1 H 0.4635 0.6630 1.2339 0.141 Uiso 1 1 calc R . . H17M_1 H 0.4882 0.6100 1.2230 0.141 Uiso 1 1 calc R . . C18_1 C 0.3956(9) 0.4530(6) 0.9986(5) 0.040(5) Uani 1 1 d . . . C19_1 C 0.4606(8) 0.4307(5) 0.9970(6) 0.040(5) Uani 1 1 d . . . N20_1 N 0.5079(7) 0.4441(4) 1.0336(4) 0.035(3) Uani 1 1 d . . . N21_1 N 0.5958(7) 0.3933(4) 0.9990(4) 0.029(3) Uani 1 1 d . . . C22_1 C 0.5689(10) 0.4272(6) 1.0337(6) 0.045(5) Uani 1 1 d . . . C23_1 C 0.6187(9) 0.4406(6) 1.0721(5) 0.038(4) Uani 1 1 d . . . C24_1 C 0.6184(9) 0.4713(6) 1.1161(5) 0.046(5) Uani 1 1 d . . . C241_1 C 0.5594(9) 0.4977(6) 1.1366(6) 0.052(5) Uani 1 1 d . . . H24A_1 H 0.5258 0.4975 1.1117 0.063 Uiso 1 1 calc R . . H24B_1 H 0.5730 0.5311 1.1480 0.063 Uiso 1 1 calc R . . C242_1 C 0.5290(16) 0.4748(10) 1.1779(11) 0.145(12) Uani 1 1 d . . . H24C_1 H 0.5636 0.4749 1.2021 0.174 Uiso 1 1 calc R . . H24D_1 H 0.4943 0.4954 1.1921 0.174 Uiso 1 1 calc R . . C243_1 C 0.5006(13) 0.4264(11) 1.1672(11) 0.142(13) Uani 1 1 d . . . H24E_1 H 0.5352 0.4067 1.1513 0.171 Uiso 1 1 calc R . . H24F_1 H 0.4654 0.4272 1.1436 0.171 Uiso 1 1 calc R . . C244_1 C 0.4719(19) 0.3992(12) 1.2044(8) 0.160(16) Uani 1 1 d . . . H24G_1 H 0.4391 0.4187 1.2226 0.192 Uiso 1 1 calc R . . H24H_1 H 0.5074 0.3937 1.2262 0.192 Uiso 1 1 calc R . . C245_1 C 0.437(2) 0.3480(16) 1.1824(16) 0.23(3) Uani 1 1 d . . . H24I_1 H 0.4177 0.3348 1.2094 0.274 Uiso 1 1 calc R . . H24J_1 H 0.3992 0.3556 1.1634 0.274 Uiso 1 1 calc R . . C246_1 C 0.466(3) 0.3109(19) 1.1555(19) 0.34(4) Uani 1 1 d . . . H24K_1 H 0.4348 0.2841 1.1483 0.510 Uiso 1 1 calc R . . H24L_1 H 0.5038 0.3013 1.1728 0.510 Uiso 1 1 calc R . . H24M_1 H 0.4819 0.3209 1.1262 0.510 Uiso 1 1 calc R . . C25_1 C 0.6813(10) 0.4750(6) 1.1420(6) 0.056(6) Uani 1 1 d . . . H25_1 H 0.6835 0.4956 1.1710 0.067 Uiso 1 1 calc R . . C26_1 C 0.7372(10) 0.4515(6) 1.1281(6) 0.052(5) Uani 1 1 d . . . H26_1 H 0.7749 0.4560 1.1479 0.063 Uiso 1 1 calc R . . C27_1 C 0.7397(9) 0.4205(5) 1.0847(6) 0.041(5) Uani 1 1 d . . . C271_1 C 0.8008(10) 0.3955(8) 1.0721(6) 0.072(6) Uani 1 1 d . . . H27A_1 H 0.7918 0.3700 1.0453 0.086 Uiso 1 1 calc R . . H27B_1 H 0.8156 0.3806 1.0989 0.086 Uiso 1 1 calc R . . C272_1 C 0.8588(11) 0.4310(7) 1.0580(8) 0.089(8) Uani 1 1 d . . . H27C_1 H 0.8494 0.4399 1.0268 0.106 Uiso 1 1 calc R . . H27D_1 H 0.8615 0.4602 1.0812 0.106 Uiso 1 1 calc R . . C273_1 C 0.9244(12) 0.4056(8) 1.0568(8) 0.092(8) Uani 1 1 d . . . H27E_1 H 0.9221 0.3765 1.0334 0.110 Uiso 1 1 calc R . . H27F_1 H 0.9342 0.3967 1.0879 0.110 Uiso 1 1 calc R . . C274_1 C 0.9818(13) 0.4431(7) 1.0425(9) 0.100(8) Uani 1 1 d . . . H27G_1 H 0.9707 0.4516 1.0115 0.119 Uiso 1 1 calc R . . H27H_1 H 0.9817 0.4724 1.0656 0.119 Uiso 1 1 calc R . . C275_1 C 1.0483(14) 0.4248(10) 1.0406(11) 0.137(11) Uani 1 1 d . . . H27I_1 H 1.0471 0.3941 1.0195 0.164 Uiso 1 1 calc R . . H27J_1 H 1.0603 0.4185 1.0723 0.164 Uiso 1 1 calc R . . C276_1 C 1.1028(13) 0.4568(10) 1.0239(9) 0.133(10) Uani 1 1 d . . . H27K_1 H 1.1446 0.4411 1.0235 0.200 Uiso 1 1 calc R . . H27L_1 H 1.1062 0.4868 1.0453 0.200 Uiso 1 1 calc R . . H27M_1 H 1.0922 0.4630 0.9923 0.200 Uiso 1 1 calc R . . C28_1 C 0.6783(10) 0.4160(6) 1.0571(5) 0.046(5) Uani 1 1 d . . . C29_1 C 0.6614(10) 0.3866(5) 1.0092(5) 0.037(4) Uani 1 1 d . . . N30_1 N 0.7073(7) 0.3624(5) 0.9820(4) 0.041(4) Uani 1 1 d . . . N31_1 N 0.6261(6) 0.3206(5) 0.9230(4) 0.043(4) Uani 1 1 d . . . C32_1 C 0.6891(9) 0.3351(6) 0.9401(6) 0.039(4) Uiso 1 1 d . . . C33_1 C 0.7395(9) 0.3126(5) 0.9072(5) 0.039(4) Uani 1 1 d . . . C34_1 C 0.8112(10) 0.3178(5) 0.9041(6) 0.043(5) Uani 1 1 d . . . C341_1 C 0.8507(9) 0.3538(6) 0.9380(6) 0.057(5) Uani 1 1 d . . . H34A_1 H 0.8972 0.3451 0.9379 0.069 Uiso 1 1 calc R . . H34B_1 H 0.8337 0.3541 0.9702 0.069 Uiso 1 1 calc R . . C342_1 C 0.8456(12) 0.4034(9) 0.9233(7) 0.104(9) Uani 1 1 d . . . H34C_1 H 0.8006 0.4139 0.9305 0.125 Uiso 1 1 calc R . . H34D_1 H 0.8759 0.4254 0.9437 0.125 Uiso 1 1 calc R . . C343_1 C 0.8599(12) 0.4098(7) 0.8723(8) 0.097(8) Uani 1 1 d . . . H34E_1 H 0.8251 0.3918 0.8524 0.117 Uiso 1 1 calc R . . H34F_1 H 0.9017 0.3944 0.8636 0.117 Uiso 1 1 calc R . . C344_1 C 0.8654(15) 0.4605(8) 0.8585(9) 0.127(10) Uani 1 1 d . . . H34G_1 H 0.8275 0.4780 0.8724 0.152 Uiso 1 1 calc R . . H34H_1 H 0.9054 0.4766 0.8739 0.152 Uiso 1 1 calc R . . C345_1 C 0.8680(16) 0.4662(13) 0.8070(12) 0.190(17) Uani 1 1 d . . . H34I_1 H 0.8627 0.4997 0.8029 0.229 Uiso 1 1 calc R . . H34J_1 H 0.8332 0.4462 0.7888 0.229 Uiso 1 1 calc R . . C346_1 C 0.938(2) 0.4495(15) 0.7911(14) 0.26(2) Uiso 1 1 d . . . H34K_1 H 0.9436 0.4512 0.7577 0.384 Uiso 1 1 calc R . . H34L_1 H 0.9429 0.4167 0.7966 0.384 Uiso 1 1 calc R . . H34M_1 H 0.9717 0.4700 0.8092 0.384 Uiso 1 1 calc R . . C35_1 C 0.8388(9) 0.2895(6) 0.8655(6) 0.046(5) Uani 1 1 d . . . H35_1 H 0.8852 0.2912 0.8627 0.055 Uiso 1 1 calc R . . C36_1 C 0.8036(9) 0.2593(6) 0.8313(6) 0.048(5) Uani 1 1 d . . . H36_1 H 0.8271 0.2405 0.8075 0.057 Uiso 1 1 calc R . . C37_1 C 0.7342(10) 0.2554(6) 0.8303(6) 0.048(5) Uani 1 1 d . . . C371_1 C 0.6972(8) 0.2251(6) 0.7895(5) 0.048(5) Uani 1 1 d . . . H37A_1 H 0.6586 0.2086 0.8014 0.057 Uiso 1 1 calc R . . H37B_1 H 0.7262 0.2009 0.7735 0.057 Uiso 1 1 calc R . . C372_1 C 0.6740(9) 0.2586(6) 0.7538(5) 0.057(5) Uani 1 1 d . . . H37C_1 H 0.6349 0.2752 0.7667 0.068 Uiso 1 1 calc R . . H37D_1 H 0.7093 0.2829 0.7513 0.068 Uiso 1 1 calc R . . C373_1 C 0.6569(9) 0.2322(6) 0.7034(6) 0.062(6) Uani 1 1 d . . . H37E_1 H 0.6967 0.2176 0.6893 0.074 Uiso 1 1 calc R . . H37F_1 H 0.6236 0.2065 0.7057 0.074 Uiso 1 1 calc R . . C374_1 C 0.6299(11) 0.2661(7) 0.6706(6) 0.078(7) Uani 1 1 d . . . H37G_1 H 0.5880 0.2782 0.6836 0.093 Uiso 1 1 calc R . . H37H_1 H 0.6613 0.2936 0.6715 0.093 Uiso 1 1 calc R . . C375_1 C 0.6180(11) 0.2448(7) 0.6189(6) 0.073(6) Uani 1 1 d . . . H37I_1 H 0.6601 0.2347 0.6046 0.088 Uiso 1 1 calc R . . H37J_1 H 0.5881 0.2164 0.6173 0.088 Uiso 1 1 calc R . . C376_1 C 0.5889(13) 0.2793(8) 0.5918(6) 0.111(10) Uani 1 1 d . . . H37K_1 H 0.5829 0.2647 0.5590 0.167 Uiso 1 1 calc R . . H37L_1 H 0.6183 0.3074 0.5934 0.167 Uiso 1 1 calc R . . H37M_1 H 0.5463 0.2884 0.6051 0.167 Uiso 1 1 calc R . . C38_1 C 0.7038(9) 0.2812(6) 0.8706(5) 0.039(4) Uani 1 1 d . . . C39_1 C 0.6333(10) 0.2868(5) 0.8822(5) 0.036(4) Uani 1 1 d . . . N401_1 N 0.5807(8) 0.2692(5) 0.8539(4) 0.043(4) Uani 1 1 d . . . Zn2_2 Zn 0.41708(11) 0.06418(7) 0.56143(6) 0.0485(6) Uani 1 1 d . . . N1_2 N 0.3245(8) 0.0889(6) 0.5461(5) 0.050(4) Uani 1 1 d . . . C2_2 C 0.3183(11) 0.1315(8) 0.5283(6) 0.049(5) Uani 1 1 d . . . C3_2 C 0.2477(11) 0.1440(6) 0.5351(6) 0.044(5) Uani 1 1 d . . . C4_2 C 0.2107(11) 0.1827(8) 0.5234(6) 0.053(5) Uani 1 1 d . . . O41_2 O 0.2381(6) 0.2188(4) 0.4981(4) 0.048(3) Uani 1 1 d . . . C42_2 C 0.2391(9) 0.2015(6) 0.4478(5) 0.047(5) Uani 1 1 d . . . H42A_2 H 0.2008 0.1797 0.4384 0.057 Uiso 1 1 calc R . . H42B_2 H 0.2797 0.1844 0.4394 0.057 Uiso 1 1 calc R . . C43_2 C 0.2365(10) 0.2463(7) 0.4229(6) 0.071(6) Uani 1 1 d . . . H43A_2 H 0.1934 0.2608 0.4289 0.085 Uiso 1 1 calc R . . H43B_2 H 0.2710 0.2698 0.4364 0.085 Uiso 1 1 calc R . . C44_2 C 0.2466(10) 0.2343(7) 0.3690(6) 0.070(6) Uani 1 1 d . . . H44A_2 H 0.2461 0.2639 0.3550 0.084 Uiso 1 1 calc R . . H44B_2 H 0.2902 0.2208 0.3631 0.084 Uiso 1 1 calc R . . C45_2 C 0.1934(11) 0.1989(6) 0.3446(5) 0.077(7) Uani 1 1 d . . . H45A_2 H 0.2032 0.1915 0.3111 0.116 Uiso 1 1 calc R . . H45B_2 H 0.1504 0.2130 0.3484 0.116 Uiso 1 1 calc R . . H45C_2 H 0.1930 0.1698 0.3587 0.116 Uiso 1 1 calc R . . C5_2 C 0.1438(11) 0.1879(6) 0.5369(5) 0.038(5) Uani 1 1 d . . . C51_2 C 0.1047(9) 0.2292(6) 0.5225(5) 0.045(5) Uani 1 1 d . . . C52_2 C 0.0601(9) 0.2235(6) 0.4849(5) 0.048(5) Uani 1 1 d . . . H52_2 H 0.0475 0.1923 0.4707 0.058 Uiso 1 1 calc R . . C53_2 C 0.0333(9) 0.2618(7) 0.4671(6) 0.052(5) Uani 1 1 d . . . H53_2 H 0.0040 0.2560 0.4411 0.062 Uiso 1 1 calc R . . N54_2 N 0.0491(6) 0.3074(5) 0.4870(4) 0.040(4) Uani 1 1 d . . . C55_2 C 0.0896(9) 0.3140(7) 0.5247(6) 0.049(5) Uani 1 1 d . . . H55_2 H 0.1001 0.3455 0.5391 0.058 Uiso 1 1 calc R . . C56_2 C 0.1174(10) 0.2761(7) 0.5441(6) 0.065(6) Uani 1 1 d . . . H56_2 H 0.1443 0.2825 0.5714 0.078 Uiso 1 1 calc R . . C6_2 C 0.1128(9) 0.1519(7) 0.5627(5) 0.039(5) Uani 1 1 d . . . C61_2 C 0.0440(12) 0.1549(7) 0.5753(6) 0.053(6) Uani 1 1 d . . . C62_2 C 0.0241(10) 0.1949(7) 0.6071(6) 0.056(6) Uani 1 1 d . . . H62_2 H 0.0551 0.2195 0.6188 0.067 Uiso 1 1 calc R . . C63_2 C -0.0479(19) 0.1978(8) 0.6222(7) 0.101(10) Uani 1 1 d . . . H63_2 H -0.0608 0.2241 0.6438 0.121 Uiso 1 1 calc R . . N64_2 N -0.0934(9) 0.1636(10) 0.6056(7) 0.085(6) Uani 1 1 d . . . C65_2 C -0.0734(14) 0.1294(11) 0.5759(10) 0.097(8) Uani 1 1 d . . . H65_2 H -0.1053 0.1061 0.5628 0.116 Uiso 1 1 calc R . . C66_2 C -0.0086(14) 0.1234(8) 0.5612(7) 0.079(7) Uani 1 1 d . . . H66_2 H 0.0001 0.0956 0.5400 0.095 Uiso 1 1 calc R . . C7_2 C 0.1512(12) 0.1134(7) 0.5721(5) 0.045(5) Uani 1 1 d . . . O71_2 O 0.1193(6) 0.0813(5) 0.6006(4) 0.069(4) Uani 1 1 d . . . C72_2 C 0.1354(12) 0.0944(9) 0.6517(7) 0.104(8) Uani 1 1 d . . . H72A_2 H 0.1344 0.1291 0.6607 0.124 Uiso 1 1 calc R . . H72B_2 H 0.1802 0.0845 0.6580 0.124 Uiso 1 1 calc R . . C73_2 C 0.087(2) 0.0704(15) 0.6802(14) 0.212(17) Uiso 1 1 d . . . H73A_2 H 0.0922 0.0360 0.6715 0.255 Uiso 1 1 calc R . . H73B_2 H 0.1016 0.0785 0.7133 0.255 Uiso 1 1 calc R . . C74_2 C 0.0223(17) 0.0762(16) 0.6807(13) 0.22(2) Uani 1 1 d . . . H74A_2 H 0.0041 0.0684 0.6484 0.267 Uiso 1 1 calc R . . H74B_2 H 0.0132 0.1096 0.6926 0.267 Uiso 1 1 calc R . . C75_2 C -0.011(2) 0.0428(15) 0.7131(9) 0.24(2) Uani 1 1 d . . . H75A_2 H -0.0553 0.0529 0.7209 0.356 Uiso 1 1 calc R . . H75B_2 H 0.0152 0.0443 0.7420 0.356 Uiso 1 1 calc R . . H75C_2 H -0.0129 0.0102 0.6967 0.356 Uiso 1 1 calc R . . C8_2 C 0.2157(11) 0.1092(7) 0.5591(5) 0.043(5) Uani 1 1 d . . . C9_2 C 0.2659(11) 0.0737(7) 0.5641(5) 0.040(5) Uani 1 1 d . . . N10_2 N 0.2557(7) 0.0321(5) 0.5838(4) 0.046(4) Uani 1 1 d . . . N11_2 N 0.3684(8) 0.0066(5) 0.5830(4) 0.049(4) Uani 1 1 d . . . C12_2 C 0.3056(11) 0.0017(7) 0.5885(5) 0.040(4) Uiso 1 1 d . . . C13_2 C 0.2909(12) -0.0444(7) 0.6083(6) 0.059(6) Uani 1 1 d . . . C14_2 C 0.2300(12) -0.0656(7) 0.6208(6) 0.058(6) Uani 1 1 d . . . C141_2 C 0.1612(11) -0.0470(6) 0.6141(6) 0.067(6) Uani 1 1 d . . . H14A_2 H 0.1623 -0.0126 0.6260 0.080 Uiso 1 1 calc R . . H14B_2 H 0.1299 -0.0626 0.6337 0.080 Uiso 1 1 calc R . . C142_2 C 0.1339(11) -0.0548(8) 0.5620(7) 0.087(7) Uani 1 1 d . . . H14C_2 H 0.1643 -0.0384 0.5425 0.104 Uiso 1 1 calc R . . H14D_2 H 0.1338 -0.0891 0.5498 0.104 Uiso 1 1 calc R . . C143_2 C 0.0631(11) -0.0369(8) 0.5561(7) 0.090(8) Uani 1 1 d . . . H14E_2 H 0.0620 -0.0032 0.5702 0.108 Uiso 1 1 calc R . . H14F_2 H 0.0528 -0.0391 0.5223 0.108 Uiso 1 1 calc R . . C144_2 C 0.0094(12) -0.0658(8) 0.5795(7) 0.094(8) Uani 1 1 d . . . H14G_2 H 0.0187 -0.0628 0.6136 0.113 Uiso 1 1 calc R . . H14H_2 H 0.0113 -0.0997 0.5662 0.113 Uiso 1 1 calc R . . C145_2 C -0.0613(12) -0.0487(10) 0.5720(8) 0.111(9) Uani 1 1 d . . . H14I_2 H -0.0632 -0.0146 0.5848 0.133 Uiso 1 1 calc R . . H14J_2 H -0.0712 -0.0523 0.5380 0.133 Uiso 1 1 calc R . . C146_2 C -0.1126(13) -0.0767(9) 0.5958(11) 0.144(11) Uani 1 1 d . . . H14K_2 H -0.1564 -0.0658 0.5898 0.217 Uiso 1 1 calc R . . H14L_2 H -0.1041 -0.0720 0.6297 0.217 Uiso 1 1 calc R . . H14M_2 H -0.1105 -0.1105 0.5834 0.217 Uiso 1 1 calc R . . C15_2 C 0.2356(13) -0.1117(7) 0.6392(7) 0.075(7) Uani 1 1 d . . . H15_2 H 0.1977 -0.1290 0.6473 0.090 Uiso 1 1 calc R . . C16_2 C 0.2988(14) -0.1283(7) 0.6439(6) 0.064(6) Uani 1 1 d . . . H16_2 H 0.3006 -0.1573 0.6561 0.077 Uiso 1 1 calc R . . C17_2 C 0.3610(12) -0.1078(7) 0.6331(6) 0.060(6) Uani 1 1 d . . . C171_2 C 0.4252(10) -0.1308(7) 0.6423(7) 0.065(6) Uani 1 1 d . . . H17A_2 H 0.4534 -0.1062 0.6616 0.078 Uiso 1 1 calc R . . H17B_2 H 0.4471 -0.1383 0.6117 0.078 Uiso 1 1 calc R . . C172_2 C 0.4260(14) -0.1776(7) 0.6672(8) 0.104(9) Uani 1 1 d . . . H17C_2 H 0.4005 -0.1719 0.6965 0.124 Uiso 1 1 calc R . . H17D_2 H 0.4033 -0.2038 0.6462 0.124 Uiso 1 1 calc R . . C173_2 C 0.4969(13) -0.1941(8) 0.6797(8) 0.103(9) Uani 1 1 d . . . H17E_2 H 0.5262 -0.1932 0.6525 0.123 Uiso 1 1 calc R . . H17F_2 H 0.5159 -0.1719 0.7064 0.123 Uiso 1 1 calc R . . C174_2 C 0.4931(17) -0.2461(8) 0.6928(9) 0.136(11) Uani 1 1 d . . . C175_2 C 0.458(2) -0.2350(15) 0.7501(14) 0.209(17) Uiso 1 1 d . . . H17I_2 H 0.4910 -0.2276 0.7759 0.251 Uiso 1 1 calc R . . H17J_2 H 0.4227 -0.2123 0.7532 0.251 Uiso 1 1 calc R . . C176_2 C 0.442(4) -0.271(2) 0.743(3) 0.44(5) Uiso 1 1 d . . . H17K_2 H 0.4212 -0.2807 0.7706 0.659 Uiso 1 1 calc R . . H17L_2 H 0.4802 -0.2908 0.7345 0.659 Uiso 1 1 calc R . . H17M_2 H 0.4109 -0.2756 0.7166 0.659 Uiso 1 1 calc R . . C18_2 C 0.3517(11) -0.0643(6) 0.6136(5) 0.047(5) Uani 1 1 d . . . C19_2 C 0.4031(11) -0.0329(7) 0.5970(6) 0.051(5) Uiso 1 1 d . . . N20_2 N 0.4686(8) -0.0403(4) 0.5949(4) 0.045(4) Uani 1 1 d . . . N21_2 N 0.5038(7) 0.0310(5) 0.5584(4) 0.043(4) Uiso 1 1 d . . . C22_2 C 0.5168(10) -0.0114(6) 0.5737(5) 0.048(5) Uiso 1 1 d . . . C23_2 C 0.5877(10) -0.0227(8) 0.5710(5) 0.044(5) Uani 1 1 d . . . C24_2 C 0.6266(13) -0.0626(8) 0.5844(6) 0.068(7) Uani 1 1 d . . . C241_2 C 0.5945(10) -0.0986(6) 0.6135(5) 0.061(6) Uani 1 1 d . . . H24A_2 H 0.6196 -0.1278 0.6097 0.073 Uiso 1 1 calc R . . H24B_2 H 0.5491 -0.1071 0.6021 0.073 Uiso 1 1 calc R . . C242_2 C 0.5934(11) -0.0768(8) 0.6661(7) 0.090(7) Uani 1 1 d . . . H24C_2 H 0.5764 -0.1017 0.6838 0.107 Uiso 1 1 calc R . . H24D_2 H 0.5611 -0.0516 0.6695 0.107 Uiso 1 1 calc R . . C243_2 C 0.6601(11) -0.0546(7) 0.6913(6) 0.078(7) Uani 1 1 d . . . H24E_2 H 0.6793 -0.0309 0.6729 0.094 Uiso 1 1 calc R . . H24F_2 H 0.6494 -0.0377 0.7227 0.094 Uiso 1 1 calc R . . C244_2 C 0.7127(12) -0.0913(10) 0.6972(9) 0.112(9) Uani 1 1 d . . . H24G_2 H 0.6962 -0.1123 0.7193 0.134 Uiso 1 1 calc R . . H24H_2 H 0.7194 -0.1112 0.6666 0.134 Uiso 1 1 calc R . . C245_2 C 0.7796(14) -0.0681(10) 0.7156(8) 0.125(10) Uani 1 1 d . . . H24I_2 H 0.8111 -0.0935 0.7160 0.150 Uiso 1 1 calc R . . H24J_2 H 0.7960 -0.0477 0.6928 0.150 Uiso 1 1 calc R . . C246_2 C 0.7804(13) -0.0384(10) 0.7639(8) 0.146(12) Uani 1 1 d . . . H24K_2 H 0.8247 -0.0247 0.7711 0.219 Uiso 1 1 calc R . . H24L_2 H 0.7674 -0.0585 0.7873 0.219 Uiso 1 1 calc R . . H24M_2 H 0.7495 -0.0129 0.7643 0.219 Uiso 1 1 calc R . . C25_2 C 0.6926(11) -0.0586(8) 0.5741(6) 0.061(6) Uani 1 1 d . . . H25_2 H 0.7198 -0.0828 0.5814 0.073 Uiso 1 1 calc R . . C26_2 C 0.7221(13) -0.0221(10) 0.5540(7) 0.085(8) Uani 1 1 d . . . H26_2 H 0.7672 -0.0244 0.5461 0.102 Uiso 1 1 calc R . . C27_2 C 0.6897(12) 0.0188(10) 0.5442(6) 0.058(6) Uani 1 1 d . . . C271_2 C 0.7237(11) 0.0636(8) 0.5379(7) 0.082(7) Uani 1 1 d . . . H27A_2 H 0.7015 0.0763 0.5122 0.099 Uiso 1 1 calc R . . H27B_2 H 0.7690 0.0567 0.5277 0.099 Uiso 1 1 calc R . . C272_2 C 0.7273(12) 0.1026(7) 0.5812(7) 0.094(8) Uani 1 1 d . . . H27C_2 H 0.6824 0.1127 0.5894 0.112 Uiso 1 1 calc R . . H27D_2 H 0.7530 0.1304 0.5732 0.112 Uiso 1 1 calc R . . C273_2 C 0.7599(12) 0.0856(8) 0.6251(7) 0.097(8) Uani 1 1 d . . . H27E_2 H 0.7344 0.0575 0.6326 0.117 Uiso 1 1 calc R . . H27F_2 H 0.8048 0.0756 0.6167 0.117 Uiso 1 1 calc R . . C274_2 C 0.7640(14) 0.1235(9) 0.6695(9) 0.140(12) Uani 1 1 d . . . H27G_2 H 0.7189 0.1289 0.6813 0.167 Uiso 1 1 calc R . . H27H_2 H 0.7815 0.1536 0.6604 0.167 Uiso 1 1 calc R . . C275_2 C 0.809(2) 0.1109(14) 0.7122(9) 0.23(2) Uani 1 1 d . . . H27I_2 H 0.8547 0.1094 0.7011 0.279 Uiso 1 1 calc R . . H27J_2 H 0.8073 0.1379 0.7380 0.279 Uiso 1 1 calc R . . C276_2 C 0.793(3) 0.0674(17) 0.7321(17) 0.29(3) Uiso 1 1 d . . . H27K_2 H 0.8271 0.0630 0.7551 0.436 Uiso 1 1 calc R . . H27L_2 H 0.7915 0.0402 0.7070 0.436 Uiso 1 1 calc R . . H27M_2 H 0.7505 0.0699 0.7476 0.436 Uiso 1 1 calc R . . C28_2 C 0.6189(14) 0.0151(8) 0.5524(6) 0.071(7) Uani 1 1 d . . . C29_2 C 0.5636(10) 0.0511(10) 0.5424(7) 0.070(7) Uani 1 1 d . . . N30_2 N 0.5735(11) 0.0906(7) 0.5213(5) 0.071(6) Uani 1 1 d . . . N31_2 N 0.4579(10) 0.1132(6) 0.5207(4) 0.048(4) Uani 1 1 d . . . C32_2 C 0.5248(13) 0.1193(10) 0.5125(7) 0.074(9) Uani 1 1 d . . . C33_2 C 0.5441(16) 0.1644(8) 0.4912(6) 0.072(8) Uani 1 1 d . . . C34_2 C 0.6033(13) 0.1854(8) 0.4799(6) 0.063(7) Uani 1 1 d . . . C341_2 C 0.6725(13) 0.1645(9) 0.4834(8) 0.096(8) Uani 1 1 d . . . C342_2 C 0.7256(16) 0.2084(12) 0.4813(11) 0.076(9) Uiso 0.70 1 d P . . C842_2 C 0.739(4) 0.172(2) 0.474(2) 0.056(17) Uiso 0.30 1 d P . . C343_2 C 0.792(2) 0.1859(13) 0.4966(12) 0.085(11) Uiso 0.60 1 d P . . C843_2 C 0.747(3) 0.2215(17) 0.5143(17) 0.067(14) Uiso 0.40 1 d P . . C344_2 C 0.852(2) 0.2310(14) 0.4965(14) 0.082(14) Uiso 0.60 1 d P . . C844_2 C 0.836(3) 0.241(2) 0.517(2) 0.075(19) Uiso 0.40 1 d P . . C345_2 C 0.8442(11) 0.2714(9) 0.5518(9) 0.097(8) Uani 1 1 d . . . C346_2 C 0.9126(11) 0.2995(8) 0.5584(7) 0.084(7) Uani 1 1 d . . . C35_2 C 0.5940(13) 0.2269(10) 0.4599(6) 0.082(8) Uani 1 1 d . . . H35_2 H 0.6310 0.2419 0.4478 0.098 Uiso 1 1 calc R . . C36_2 C 0.5298(15) 0.2478(8) 0.4570(6) 0.083(8) Uani 1 1 d . . . H36_2 H 0.5281 0.2763 0.4439 0.100 Uiso 1 1 calc R . . C37_2 C 0.4718(13) 0.2287(8) 0.4722(7) 0.069(7) Uani 1 1 d . . . C371_2 C 0.4084(11) 0.2573(9) 0.4760(9) 0.112(10) Uani 1 1 d . . . H37A_2 H 0.3695 0.2355 0.4691 0.134 Uiso 1 1 calc R . . H37B_2 H 0.4094 0.2798 0.4531 0.134 Uiso 1 1 calc R . . C372_2 C 0.4039(10) 0.2872(7) 0.5313(8) 0.081(7) Uani 1 1 d . . . H37C_2 H 0.3952 0.2638 0.5529 0.097 Uiso 1 1 calc R . . H37D_2 H 0.4474 0.3027 0.5399 0.097 Uiso 1 1 calc R . . C373_2 C 0.3545(15) 0.3233(11) 0.5396(10) 0.142(11) Uiso 1 1 d . . . H37E_2 H 0.3589 0.3433 0.5144 0.171 Uiso 1 1 calc R . . H37F_2 H 0.3108 0.3068 0.5354 0.171 Uiso 1 1 calc R . . C374_2 C 0.3539(16) 0.3538(10) 0.5824(9) 0.152(13) Uani 1 1 d . . . H37G_2 H 0.3992 0.3677 0.5869 0.182 Uiso 1 1 calc R . . H37H_2 H 0.3477 0.3330 0.6067 0.182 Uiso 1 1 calc R . . C375_2 C 0.3055(19) 0.3980(14) 0.5972(13) 0.194(15) Uiso 1 1 d . . . H37I_2 H 0.3099 0.4106 0.6310 0.233 Uiso 1 1 calc R . . H37J_2 H 0.3151 0.4240 0.5787 0.233 Uiso 1 1 calc R . . C376_2 C 0.2379(18) 0.3756(10) 0.5858(9) 0.193(18) Uani 1 1 d . . . H37K_2 H 0.2051 0.4000 0.5913 0.289 Uiso 1 1 calc R . . H37L_2 H 0.2287 0.3513 0.6058 0.289 Uiso 1 1 calc R . . H37M_2 H 0.2361 0.3611 0.5528 0.289 Uiso 1 1 calc R . . C38_2 C 0.4772(12) 0.1825(8) 0.4884(6) 0.059(6) Uani 1 1 d . . . C39_2 C 0.4268(13) 0.1512(9) 0.5083(6) 0.057(6) Uani 1 1 d . . . N402_2 N 0.3642(10) 0.1608(5) 0.5107(4) 0.054(4) Uani 1 1 d . . . Zn3_3 Zn 0.01670(10) 0.36790(6) 0.45442(6) 0.0389(6) Uani 1 1 d . . . N1_3 N 0.0461(8) 0.3409(4) 0.3862(4) 0.037(4) Uani 1 1 d . . . C2_3 C 0.0100(10) 0.3052(5) 0.3568(5) 0.035(4) Uani 1 1 d . . . C3_3 C 0.0533(8) 0.2867(5) 0.3168(4) 0.025(4) Uiso 1 1 d . . . C4_3 C 0.0441(9) 0.2468(5) 0.2803(5) 0.039(5) Uani 1 1 d . . . O41_3 O -0.0131(6) 0.2169(4) 0.2748(3) 0.045(3) Uani 1 1 d . . . C42_3 C -0.0163(9) 0.1844(6) 0.3104(5) 0.054(5) Uani 1 1 d . . . C43_3 C -0.0613(13) 0.1404(9) 0.2927(8) 0.067(7) Uiso 0.80 1 d P . . C93_3 C -0.002(4) 0.137(3) 0.293(3) 0.04(2) Uiso 0.20 1 d P . . C44_3 C -0.052(2) 0.1151(13) 0.2418(12) 0.052(10) Uiso 0.50 1 d P . . C94_3 C -0.020(2) 0.1032(14) 0.2587(13) 0.052(11) Uiso 0.50 1 d P . . C45_3 C -0.0793(19) 0.0673(13) 0.2274(12) 0.114(12) Uiso 0.70 1 d P . . C95_3 C 0.006(5) 0.067(4) 0.249(3) 0.14(4) Uiso 0.30 1 d P . . C5_3 C 0.0955(9) 0.2387(5) 0.2442(5) 0.037(4) Uani 1 1 d . . . C51_3 C 0.0854(9) 0.1932(6) 0.2063(5) 0.035(4) Uani 1 1 d . . . C52_3 C 0.1264(8) 0.1565(6) 0.2011(5) 0.037(4) Uani 1 1 d . . . H52_3 H 0.1627 0.1567 0.2218 0.045 Uiso 1 1 calc R . . C53_3 C 0.1153(8) 0.1179(5) 0.1648(5) 0.038(4) Uani 1 1 d . . . H53_3 H 0.1418 0.0912 0.1638 0.045 Uiso 1 1 calc R . . N54_3 N 0.0682(7) 0.1176(5) 0.1313(4) 0.041(4) Uani 1 1 d . . . C55_3 C 0.0276(8) 0.1543(6) 0.1378(5) 0.035(4) Uani 1 1 d . . . H55_3 H -0.0083 0.1530 0.1165 0.042 Uiso 1 1 calc R . . C56_3 C 0.0334(8) 0.1945(6) 0.1732(5) 0.041(5) Uani 1 1 d . . . H56_3 H 0.0050 0.2202 0.1748 0.049 Uiso 1 1 calc R . . C6_3 C 0.1552(8) 0.2668(6) 0.2506(5) 0.037(4) Uani 1 1 d . . . C61_3 C 0.2112(10) 0.2573(5) 0.2153(5) 0.039(5) Uani 1 1 d . . . C62_3 C 0.1972(10) 0.2552(6) 0.1651(6) 0.054(5) Uani 1 1 d . . . H62_3 H 0.1542 0.2602 0.1547 0.065 Uiso 1 1 calc R . . C63_3 C 0.2480(12) 0.2457(6) 0.1324(6) 0.060(6) Uani 1 1 d . . . H63_3 H 0.2383 0.2447 0.1001 0.072 Uiso 1 1 calc R . . N64_3 N 0.3097(10) 0.2379(6) 0.1452(6) 0.069(5) Uani 1 1 d . . . C65_3 C 0.3233(11) 0.2395(6) 0.1933(7) 0.069(6) Uani 1 1 d . . . H65_3 H 0.3669 0.2349 0.2029 0.082 Uiso 1 1 calc R . . C66_3 C 0.2742(10) 0.2478(6) 0.2279(5) 0.047(5) Uani 1 1 d . . . H66_3 H 0.2846 0.2467 0.2598 0.056 Uiso 1 1 calc R . . C7_3 C 0.1652(9) 0.3048(6) 0.2893(5) 0.032(4) Uani 1 1 d . . . O71_3 O 0.2223(6) 0.3331(4) 0.2905(3) 0.045(3) Uani 1 1 d . . . C72_3 C 0.2080(9) 0.3803(6) 0.2762(6) 0.058(5) Uani 1 1 d . . . H72A_3 H 0.1903 0.4013 0.3033 0.069 Uiso 1 1 calc R . . H72B_3 H 0.1744 0.3759 0.2509 0.069 Uiso 1 1 calc R . . C73_3 C 0.2708(11) 0.4033(8) 0.2591(7) 0.077(6) Uani 1 1 d . . . H73A_3 H 0.2890 0.3820 0.2324 0.093 Uiso 1 1 calc R . . H73B_3 H 0.3040 0.4084 0.2846 0.093 Uiso 1 1 calc R . . C74_3 C 0.2552(12) 0.4523(8) 0.2431(8) 0.094(8) Uani 1 1 d . . . H74A_3 H 0.2254 0.4468 0.2155 0.113 Uiso 1 1 calc R . . H74B_3 H 0.2327 0.4723 0.2687 0.113 Uiso 1 1 calc R . . C75_3 C 0.3166(14) 0.4774(10) 0.2309(10) 0.149(11) Uani 1 1 d . . . H75A_3 H 0.3060 0.5074 0.2206 0.223 Uiso 1 1 calc R . . H75B_3 H 0.3389 0.4575 0.2056 0.223 Uiso 1 1 calc R . . H75C_3 H 0.3455 0.4837 0.2585 0.223 Uiso 1 1 calc R . . C8_3 C 0.1154(9) 0.3099(6) 0.3233(6) 0.043(5) Uani 1 1 d . . . C9_3 C 0.1080(10) 0.3443(5) 0.3683(6) 0.035(4) Uani 1 1 d . . . N10_3 N 0.1601(8) 0.3738(5) 0.3881(4) 0.049(4) Uani 1 1 d . . . N11_3 N 0.1019(7) 0.4103(5) 0.4598(5) 0.042(4) Uani 1 1 d . . . C12_3 C 0.1577(10) 0.4011(5) 0.4330(6) 0.044(5) Uani 1 1 d . . . C13_3 C 0.2160(9) 0.4323(6) 0.4540(6) 0.045(5) Uani 1 1 d . . . C14_3 C 0.2810(11) 0.4367(7) 0.4388(6) 0.061(6) Uani 1 1 d . . . C141_3 C 0.3122(10) 0.4125(6) 0.3953(6) 0.070(6) Uani 1 1 d . . . H14A_3 H 0.3466 0.4342 0.3853 0.084 Uiso 1 1 calc R . . H14B_3 H 0.2786 0.4065 0.3701 0.084 Uiso 1 1 calc R . . C142_3 C 0.3425(10) 0.3662(7) 0.4006(6) 0.074(7) Uani 1 1 d . . . H14C_3 H 0.3076 0.3452 0.4110 0.089 Uiso 1 1 calc R . . H14D_3 H 0.3754 0.3727 0.4263 0.089 Uiso 1 1 calc R . . C143_3 C 0.3762(11) 0.3383(7) 0.3577(7) 0.090(7) Uani 1 1 d . . . H14E_3 H 0.3430 0.3292 0.3325 0.108 Uiso 1 1 calc R . . H14F_3 H 0.3927 0.3088 0.3668 0.108 Uiso 1 1 calc R . . C144_3 C 0.4345(10) 0.3664(9) 0.3380(7) 0.090(8) Uani 1 1 d . . . H14G_3 H 0.4542 0.3457 0.3116 0.108 Uiso 1 1 calc R . . H14H_3 H 0.4170 0.3939 0.3255 0.108 Uiso 1 1 calc R . . C145_3 C 0.4883(12) 0.3841(9) 0.3743(8) 0.118(10) Uani 1 1 d . . . H14I_3 H 0.5027 0.3572 0.3893 0.142 Uiso 1 1 calc R . . H14J_3 H 0.4700 0.4077 0.3991 0.142 Uiso 1 1 calc R . . C146_3 C 0.5508(13) 0.4079(13) 0.3515(9) 0.181(16) Uani 1 1 d . . . H14K_3 H 0.5856 0.4156 0.3753 0.271 Uiso 1 1 calc R . . H14L_3 H 0.5380 0.4370 0.3402 0.271 Uiso 1 1 calc R . . H14M_3 H 0.5669 0.3857 0.3253 0.271 Uiso 1 1 calc R . . C15_3 C 0.3257(9) 0.4666(6) 0.4698(6) 0.061(6) Uani 1 1 d . . . H15_3 H 0.3702 0.4703 0.4612 0.073 Uiso 1 1 calc R . . C16_3 C 0.3031(11) 0.4915(7) 0.5146(7) 0.075(7) Uani 1 1 d . . . H16_3 H 0.3332 0.5112 0.5345 0.090 Uiso 1 1 calc R . . C17_3 C 0.2354(10) 0.4866(6) 0.5290(5) 0.059(6) Uani 1 1 d . . . C171_3 C 0.2105(9) 0.5152(6) 0.5761(5) 0.057(6) Uani 1 1 d . . . H17A_3 H 0.1837 0.5412 0.5685 0.069 Uiso 1 1 calc R . . H17B_3 H 0.1815 0.4938 0.5918 0.069 Uiso 1 1 calc R . . C172_3 C 0.2657(9) 0.5367(6) 0.6112(5) 0.066(6) Uani 1 1 d . . . H17C_3 H 0.2901 0.5625 0.5985 0.079 Uiso 1 1 calc R . . H17D_3 H 0.2970 0.5120 0.6156 0.079 Uiso 1 1 calc R . . C173_3 C 0.2343(9) 0.5567(7) 0.6601(6) 0.068(6) Uani 1 1 d . . . H17E_3 H 0.2117 0.5302 0.6730 0.082 Uiso 1 1 calc R . . H17F_3 H 0.2008 0.5796 0.6548 0.082 Uiso 1 1 calc R . . C174_3 C 0.2880(10) 0.5828(7) 0.6986(5) 0.076(6) Uani 1 1 d . . . H17G_3 H 0.3246 0.5616 0.7012 0.091 Uiso 1 1 calc R . . H17H_3 H 0.3061 0.6121 0.6881 0.091 Uiso 1 1 calc R . . C175_3 C 0.2548(10) 0.5954(7) 0.7476(6) 0.083(7) Uani 1 1 d . . . H17I_3 H 0.2458 0.5659 0.7610 0.099 Uiso 1 1 calc R . . H17J_3 H 0.2123 0.6099 0.7433 0.099 Uiso 1 1 calc R . . C176_3 C 0.2989(13) 0.6307(7) 0.7832(7) 0.116(10) Uani 1 1 d . . . H17K_3 H 0.2762 0.6373 0.8132 0.174 Uiso 1 1 calc R . . H17L_3 H 0.3070 0.6603 0.7704 0.174 Uiso 1 1 calc R . . H17M_3 H 0.3407 0.6163 0.7880 0.174 Uiso 1 1 calc R . . C18_3 C 0.1918(9) 0.4572(5) 0.4963(6) 0.040(5) Uani 1 1 d . . . C19_3 C 0.1200(9) 0.4431(5) 0.4998(5) 0.036(5) Uani 1 1 d . . . N20_3 N 0.0781(8) 0.4642(4) 0.5338(4) 0.043(4) Uani 1 1 d . . . N21_3 N -0.0215(8) 0.4173(4) 0.5047(4) 0.039(4) Uani 1 1 d . . . C22_3 C 0.0141(9) 0.4528(6) 0.5365(5) 0.042(5) Uani 1 1 d . . . C23_3 C -0.0298(9) 0.4760(6) 0.5730(5) 0.042(5) Uani 1 1 d . . . C24_3 C -0.0170(9) 0.5152(5) 0.6114(6) 0.041(5) Uani 1 1 d . . . C241_3 C 0.0497(9) 0.5403(5) 0.6236(5) 0.049(5) Uani 1 1 d . . . H24A_3 H 0.0636 0.5565 0.5970 0.059 Uiso 1 1 calc R . . H24B_3 H 0.0820 0.5161 0.6269 0.059 Uiso 1 1 calc R . . C242_3 C 0.0520(9) 0.5772(6) 0.6688(5) 0.058(6) Uani 1 1 d . . . H24C_3 H 0.0921 0.5978 0.6688 0.070 Uiso 1 1 calc R . . H24D_3 H 0.0135 0.5973 0.6692 0.070 Uiso 1 1 calc R . . C243_3 C 0.0517(9) 0.5533(6) 0.7128(5) 0.060(6) Uani 1 1 d . . . H24E_3 H 0.0936 0.5372 0.7145 0.072 Uiso 1 1 calc R . . H24F_3 H 0.0158 0.5286 0.7098 0.072 Uiso 1 1 calc R . . C244_3 C 0.0427(11) 0.5881(8) 0.7600(7) 0.101(9) Uani 1 1 d . . . H24G_3 H 0.0515 0.5710 0.7867 0.121 Uiso 1 1 calc R . . H24H_3 H 0.0758 0.6146 0.7614 0.121 Uiso 1 1 calc R . . C245_3 C -0.0222(12) 0.6075(8) 0.7656(6) 0.097(8) Uani 1 1 d . . . H24I_3 H -0.0551 0.5814 0.7560 0.116 Uiso 1 1 calc R . . H24J_3 H -0.0263 0.6307 0.7435 0.116 Uiso 1 1 calc R . . C246_3 C -0.0411(12) 0.6330(9) 0.8167(7) 0.148(13) Uani 1 1 d . . . H24K_3 H -0.0857 0.6445 0.8159 0.222 Uiso 1 1 calc R . . H24L_3 H -0.0102 0.6598 0.8264 0.222 Uiso 1 1 calc R . . H24M_3 H -0.0391 0.6104 0.8390 0.222 Uiso 1 1 calc R . . C25_3 C -0.0749(10) 0.5286(6) 0.6387(5) 0.046(5) Uani 1 1 d . . . H25_3 H -0.0705 0.5537 0.6642 0.055 Uiso 1 1 calc R . . C26_3 C -0.1373(9) 0.5060(5) 0.6290(5) 0.039(5) Uani 1 1 d . . . H26_3 H -0.1732 0.5177 0.6475 0.047 Uiso 1 1 calc R . . C27_3 C -0.1494(9) 0.4675(7) 0.5936(6) 0.049(5) Uani 1 1 d . . . C271_3 C -0.2151(9) 0.4416(6) 0.5849(5) 0.055(6) Uani 1 1 d . . . H27A_3 H -0.2076 0.4080 0.5725 0.066 Uiso 1 1 calc R . . H27B_3 H -0.2387 0.4553 0.5604 0.066 Uiso 1 1 calc R . . C272_3 C -0.2600(12) 0.4433(8) 0.6290(7) 0.096(8) Uani 1 1 d . . . H27C_3 H -0.3022 0.4259 0.6198 0.116 Uiso 1 1 calc R . . H27D_3 H -0.2696 0.4766 0.6407 0.116 Uiso 1 1 calc R . . C273_3 C -0.2261(12) 0.4200(9) 0.6708(8) 0.103(9) Uani 1 1 d . . . H27E_3 H -0.1859 0.4394 0.6813 0.124 Uiso 1 1 calc R . . H27F_3 H -0.2566 0.4225 0.6976 0.124 Uiso 1 1 calc R . . C274_3 C -0.2074(11) 0.3688(8) 0.6593(9) 0.099(9) Uani 1 1 d . . . H27G_3 H -0.1704 0.3664 0.6370 0.118 Uiso 1 1 calc R . . H27H_3 H -0.2451 0.3494 0.6441 0.118 Uiso 1 1 calc R . . C275_3 C -0.1867(13) 0.3489(9) 0.7058(7) 0.103(9) Uani 1 1 d . . . H27I_3 H -0.2229 0.3522 0.7287 0.123 Uiso 1 1 calc R . . H27J_3 H -0.1476 0.3672 0.7203 0.123 Uiso 1 1 calc R . . C276_3 C -0.1700(13) 0.2934(8) 0.6919(8) 0.116(10) Uani 1 1 d . . . H27K_3 H -0.1587 0.2803 0.7202 0.174 Uiso 1 1 calc R . . H27L_3 H -0.1329 0.2907 0.6703 0.174 Uiso 1 1 calc R . . H27M_3 H -0.2085 0.2759 0.6766 0.174 Uiso 1 1 calc R . . C28_3 C -0.0943(10) 0.4547(5) 0.5648(6) 0.047(5) Uani 1 1 d . . . C29_3 C -0.0852(11) 0.4172(5) 0.5183(6) 0.039(5) Uani 1 1 d . . . N30_3 N -0.1389(7) 0.3929(5) 0.4983(4) 0.045(4) Uani 1 1 d . . . N31_3 N -0.0778(7) 0.3449(5) 0.4333(5) 0.052(4) Uani 1 1 d . . . C32_3 C -0.1329(11) 0.3627(6) 0.4548(6) 0.052(5) Uani 1 1 d . . . C33_3 C -0.1942(11) 0.3388(6) 0.4296(6) 0.055(5) Uani 1 1 d . . . C34_3 C -0.2660(10) 0.3424(6) 0.4367(6) 0.049(5) Uani 1 1 d . . . C341_3 C -0.2940(9) 0.3698(6) 0.4818(6) 0.057(5) Uani 1 1 d . . . H34A_3 H -0.2810 0.3539 0.5085 0.069 Uiso 1 1 calc R . . H34B_3 H -0.2728 0.4020 0.4868 0.069 Uiso 1 1 calc R . . C342_3 C -0.3680(10) 0.3750(6) 0.4835(7) 0.070(6) Uani 1 1 d . . . H34C_3 H -0.3898 0.3430 0.4794 0.084 Uiso 1 1 calc R . . H34D_3 H -0.3816 0.3908 0.4570 0.084 Uiso 1 1 calc R . . C343_3 C -0.3919(10) 0.4039(7) 0.5304(6) 0.069(6) Uani 1 1 d . . . H34E_3 H -0.3646 0.4336 0.5371 0.083 Uiso 1 1 calc R . . H34F_3 H -0.3844 0.3854 0.5562 0.083 Uiso 1 1 calc R . . C344_3 C -0.4673(13) 0.4171(10) 0.5306(9) 0.141(12) Uani 1 1 d . . . H34G_3 H -0.4759 0.4337 0.5035 0.169 Uiso 1 1 calc R . . H34H_3 H -0.4950 0.3875 0.5267 0.169 Uiso 1 1 calc R . . C345_3 C -0.4871(13) 0.4492(10) 0.5766(11) 0.140(11) Uani 1 1 d . . . C346_3 C -0.468(3) 0.430(2) 0.628(2) 0.14(2) Uiso 0.50 1 d P . . C846_3 C -0.542(4) 0.480(2) 0.563(2) 0.17(2) Uiso 0.50 1 d P . . C35_3 C -0.3065(9) 0.3161(6) 0.4026(6) 0.050(5) Uani 1 1 d . . . H35_3 H -0.3526 0.3163 0.4069 0.060 Uiso 1 1 calc R . . C36_3 C -0.2808(9) 0.2878(6) 0.3600(6) 0.051(5) Uani 1 1 d . . . H36_3 H -0.3110 0.2726 0.3370 0.061 Uiso 1 1 calc R . . C37_3 C -0.2115(11) 0.2824(6) 0.3520(6) 0.058(6) Uani 1 1 d . . . C371_3 C -0.1887(8) 0.2542(6) 0.3080(5) 0.045(5) Uani 1 1 d . . . H37A_3 H -0.2242 0.2309 0.2959 0.055 Uiso 1 1 calc R . . H37B_3 H -0.1506 0.2363 0.3156 0.055 Uiso 1 1 calc R . . C372_3 C -0.1693(9) 0.2821(7) 0.2695(5) 0.060(6) Uani 1 1 d . . . H37C_3 H -0.1280 0.3004 0.2791 0.072 Uiso 1 1 calc R . . H37D_3 H -0.2035 0.3051 0.2667 0.072 Uiso 1 1 calc R . . C373_3 C -0.1590(10) 0.2525(7) 0.2197(6) 0.076(7) Uani 1 1 d . . . H37E_3 H -0.1330 0.2249 0.2238 0.092 Uiso 1 1 calc R . . H37F_3 H -0.2026 0.2402 0.2071 0.092 Uiso 1 1 calc R . . C374_3 C -0.1247(10) 0.2781(6) 0.1820(5) 0.064(6) Uani 1 1 d . . . H37G_3 H -0.1483 0.3071 0.1787 0.077 Uiso 1 1 calc R . . H37H_3 H -0.0793 0.2879 0.1924 0.077 Uiso 1 1 calc R . . C375_3 C -0.1229(10) 0.2462(7) 0.1337(6) 0.069(6) Uani 1 1 d . . . H37I_3 H -0.1028 0.2159 0.1373 0.083 Uiso 1 1 calc R . . H37J_3 H -0.1682 0.2389 0.1216 0.083 Uiso 1 1 calc R . . C376_3 C -0.0829(11) 0.2712(8) 0.0988(6) 0.094(8) Uani 1 1 d . . . H37K_3 H -0.0817 0.2506 0.0685 0.140 Uiso 1 1 calc R . . H37L_3 H -0.0380 0.2783 0.1108 0.140 Uiso 1 1 calc R . . H37M_3 H -0.1034 0.3008 0.0948 0.140 Uiso 1 1 calc R . . C38_3 C -0.1692(9) 0.3088(6) 0.3879(5) 0.040(5) Uani 1 1 d . . . C39_3 C -0.0966(11) 0.3144(5) 0.3905(6) 0.046(5) Uani 1 1 d . . . N403_3 N -0.0550(8) 0.2942(4) 0.3583(4) 0.037(4) Uani 1 1 d . . . Zn4_4 Zn 0.07300(10) 0.06647(6) 0.06562(6) 0.0337(5) Uani 1 1 d . . . N1_4 N 0.1678(7) 0.0908(5) 0.0535(4) 0.038(4) Uani 1 1 d . . . C2_4 C 0.1814(10) 0.1337(6) 0.0323(5) 0.042(5) Uani 1 1 d . . . C3_4 C 0.2541(9) 0.1432(7) 0.0380(5) 0.041(5) Uani 1 1 d . . . C4_4 C 0.2977(10) 0.1809(6) 0.0251(5) 0.038(4) Uani 1 1 d . . . O41_4 O 0.2750(5) 0.2163(4) -0.0009(4) 0.042(3) Uani 1 1 d . . . C42_4 C 0.2691(9) 0.2002(6) -0.0516(5) 0.050(5) Uani 1 1 d . . . H42A_4 H 0.2256 0.1841 -0.0590 0.060 Uiso 1 1 calc R . . H42B_4 H 0.3033 0.1773 -0.0617 0.060 Uiso 1 1 calc R . . C43_4 C 0.2771(9) 0.2433(6) -0.0781(6) 0.060(6) Uani 1 1 d . . . H43A_4 H 0.3222 0.2573 -0.0729 0.072 Uiso 1 1 calc R . . H43B_4 H 0.2462 0.2677 -0.0650 0.072 Uiso 1 1 calc R . . C44_4 C 0.2641(11) 0.2305(8) -0.1319(6) 0.086(7) Uani 1 1 d . . . H44A_4 H 0.2183 0.2180 -0.1371 0.103 Uiso 1 1 calc R . . H44B_4 H 0.2687 0.2598 -0.1464 0.103 Uiso 1 1 calc R . . C45_4 C 0.3096(11) 0.1944(6) -0.1564(6) 0.084(8) Uani 1 1 d . . . H45A_4 H 0.2968 0.1866 -0.1895 0.126 Uiso 1 1 calc R . . H45B_4 H 0.3067 0.1657 -0.1415 0.126 Uiso 1 1 calc R . . H45C_4 H 0.3548 0.2076 -0.1540 0.126 Uiso 1 1 calc R . . C5_4 C 0.3646(9) 0.1798(6) 0.0349(5) 0.035(4) Uani 1 1 d . . . C51_4 C 0.4107(9) 0.2192(7) 0.0184(5) 0.049(5) Uani 1 1 d . . . C52_4 C 0.4018(9) 0.2672(7) 0.0334(5) 0.049(5) Uani 1 1 d . . . H52_4 H 0.3682 0.2759 0.0553 0.059 Uiso 1 1 calc R . . C53_4 C 0.4418(10) 0.3045(6) 0.0169(6) 0.053(5) Uani 1 1 d . . . H53_4 H 0.4336 0.3368 0.0276 0.064 Uiso 1 1 calc R . . N54_4 N 0.4919(6) 0.2928(5) -0.0144(4) 0.032(3) Uani 1 1 d . . . C55_4 C 0.5026(8) 0.2459(6) -0.0279(5) 0.035(4) Uani 1 1 d . . . H55_4 H 0.5378 0.2381 -0.0487 0.042 Uiso 1 1 calc R . . C56_4 C 0.4646(9) 0.2074(6) -0.0128(6) 0.050(5) Uani 1 1 d . . . H56_4 H 0.4748 0.1754 -0.0230 0.059 Uiso 1 1 calc R . . C6_4 C 0.3929(9) 0.1458(6) 0.0605(5) 0.039(4) Uani 1 1 d . . . C61_4 C 0.4654(11) 0.1464(7) 0.0753(6) 0.059(6) Uani 1 1 d . . . C62_4 C 0.5039(12) 0.1062(8) 0.0612(7) 0.073(6) Uiso 1 1 d . . . H62_4 H 0.4863 0.0783 0.0427 0.088 Uiso 1 1 calc R . . C63_4 C 0.5704(13) 0.1108(11) 0.0764(10) 0.103(8) Uani 1 1 d . . . H63_4 H 0.5979 0.0852 0.0668 0.124 Uiso 1 1 calc R . . N64_4 N 0.5970(12) 0.1498(12) 0.1041(9) 0.120(9) Uani 1 1 d . . . C65_4 C 0.5574(18) 0.1859(9) 0.1170(8) 0.094(9) Uani 1 1 d . . . H65_4 H 0.5763 0.2128 0.1363 0.112 Uiso 1 1 calc R . . C66_4 C 0.4914(11) 0.1877(7) 0.1048(7) 0.066(6) Uani 1 1 d . . . H66_4 H 0.4658 0.2142 0.1152 0.079 Uiso 1 1 calc R . . C7_4 C 0.3475(10) 0.1096(6) 0.0754(5) 0.040(5) Uani 1 1 d . . . O71_4 O 0.3730(5) 0.0786(4) 0.1039(4) 0.045(3) Uani 1 1 d . . . C72_4 C 0.3635(12) 0.0953(8) 0.1540(6) 0.089(8) Uani 1 1 d . . . H72A_4 H 0.3587 0.1300 0.1578 0.107 Uiso 1 1 calc R . . H72B_4 H 0.3212 0.0812 0.1631 0.107 Uiso 1 1 calc R . . C73_4 C 0.4101(14) 0.0866(14) 0.1856(9) 0.170(17) Uani 1 1 d . . . H73A_4 H 0.3875 0.0633 0.2030 0.204 Uiso 1 1 calc R . . H73B_4 H 0.4134 0.1164 0.2080 0.204 Uiso 1 1 calc R . . C74_4 C 0.4741(19) 0.0720(12) 0.1830(7) 0.160(15) Uani 1 1 d . . . H74A_4 H 0.4963 0.0967 0.1673 0.192 Uiso 1 1 calc R . . H74B_4 H 0.4704 0.0437 0.1586 0.192 Uiso 1 1 calc R . . C75_4 C 0.5273(13) 0.0593(13) 0.2133(8) 0.195(18) Uani 1 1 d . . . H75A_4 H 0.5673 0.0540 0.1949 0.293 Uiso 1 1 calc R . . H75B_4 H 0.5141 0.0303 0.2259 0.293 Uiso 1 1 calc R . . H75C_4 H 0.5357 0.0851 0.2393 0.293 Uiso 1 1 calc R . . C8_4 C 0.2808(9) 0.1091(6) 0.0627(5) 0.030(4) Uani 1 1 d . . . C9_4 C 0.2250(9) 0.0758(7) 0.0706(6) 0.038(4) Uani 1 1 d . . . N10_4 N 0.2320(7) 0.0347(5) 0.0904(4) 0.033(3) Uani 1 1 d . . . N11_4 N 0.1135(7) 0.0088(4) 0.0899(4) 0.033(3) Uani 1 1 d . . . C12_4 C 0.1807(10) 0.0041(6) 0.0974(4) 0.029(4) Uani 1 1 d . . . C13_4 C 0.1893(10) -0.0428(6) 0.1172(5) 0.038(5) Uani 1 1 d . . . C14_4 C 0.2490(10) -0.0656(6) 0.1308(6) 0.042(5) Uani 1 1 d . . . C141_4 C 0.3199(9) -0.0454(7) 0.1249(6) 0.062(6) Uani 1 1 d . . . H14A_4 H 0.3177 -0.0129 0.1170 0.074 Uiso 1 1 calc R . . H14B_4 H 0.3437 -0.0433 0.1552 0.074 Uiso 1 1 calc R . . C142_4 C 0.3583(11) -0.0756(8) 0.0869(9) 0.115(10) Uani 1 1 d . . . C143_4 C 0.436(2) -0.0508(16) 0.0963(15) 0.095(13) Uiso 0.60 1 d P . . C643_4 C 0.421(3) -0.045(2) 0.069(2) 0.081(18) Uiso 0.40 1 d P . . C144_4 C 0.479(2) -0.0825(13) 0.0670(14) 0.082(12) Uiso 0.60 1 d P . . C644_4 C 0.481(3) -0.0765(19) 0.0982(18) 0.066(15) Uiso 0.40 1 d P . . C145_4 C 0.550(2) -0.0627(16) 0.0686(14) 0.077(13) Uiso 0.60 1 d P . . C645_4 C 0.541(5) -0.040(3) 0.079(3) 0.14(3) Uiso 0.40 1 d P . . C146_4 C 0.5936(14) -0.0616(13) 0.1142(10) 0.163(14) Uani 1 1 d . . . C15_4 C 0.2358(10) -0.1091(6) 0.1465(5) 0.044(5) Uani 1 1 d . . . H15_4 H 0.2721 -0.1263 0.1543 0.053 Uiso 1 1 calc R . . C16_4 C 0.1722(10) -0.1292(6) 0.1516(4) 0.035(4) Uani 1 1 d . . . H16_4 H 0.1683 -0.1584 0.1635 0.042 Uiso 1 1 calc R . . C17_4 C 0.1149(9) -0.1083(6) 0.1400(5) 0.033(4) Uani 1 1 d . . . C171_4 C 0.0449(8) -0.1310(5) 0.1451(5) 0.044(5) Uani 1 1 d . . . H17A_4 H 0.0243 -0.1385 0.1136 0.053 Uiso 1 1 calc R . . H17B_4 H 0.0179 -0.1075 0.1642 0.053 Uiso 1 1 calc R . . C172_4 C 0.0443(8) -0.1772(6) 0.1682(5) 0.044(5) Uani 1 1 d . . . C173_4 C -0.0292(11) -0.1959(8) 0.1714(8) 0.043(6) Uiso 0.85 1 d P . . C673_4 C -0.044(7) -0.188(5) 0.191(5) 0.05(4) Uiso 0.15 1 d P . . C174_4 C -0.0361(9) -0.2464(6) 0.1898(6) 0.050(5) Uani 1 1 d . . . C175_4 C -0.0042(11) -0.2483(7) 0.2387(7) 0.090(7) Uani 1 1 d . . . H17C_4 H -0.0229 -0.2236 0.2621 0.108 Uiso 1 1 calc R . . H17D_4 H 0.0436 -0.2412 0.2371 0.108 Uiso 1 1 calc R . . C176_4 C -0.0159(12) -0.2976(7) 0.2552(8) 0.100(8) Uani 1 1 d . . . H17E_4 H 0.0048 -0.2971 0.2860 0.149 Uiso 1 1 calc R . . H17F_4 H 0.0035 -0.3221 0.2326 0.149 Uiso 1 1 calc R . . H17G_4 H -0.0631 -0.3046 0.2573 0.149 Uiso 1 1 calc R . . C18_4 C 0.1238(8) -0.0638(6) 0.1206(5) 0.031(4) Uani 1 1 d . . . C19_4 C 0.0790(9) -0.0314(6) 0.1024(5) 0.028(4) Uiso 1 1 d . . . N20_4 N 0.0131(7) -0.0405(5) 0.0969(4) 0.033(3) Uani 1 1 d . . . N21_4 N -0.0139(6) 0.0286(4) 0.0570(4) 0.032(3) Uiso 1 1 d . . . C22_4 C -0.0285(9) -0.0140(6) 0.0772(4) 0.030(4) Uani 1 1 d . . . C23_4 C -0.1029(9) -0.0269(6) 0.0696(5) 0.041(5) Uani 1 1 d . . . C24_4 C -0.1457(9) -0.0638(5) 0.0842(5) 0.035(4) Uani 1 1 d . . . C241_4 C -0.1207(9) -0.0984(6) 0.1162(5) 0.048(5) Uani 1 1 d . . . C242_4 C -0.1148(13) -0.0731(9) 0.1703(8) 0.063(7) Uiso 0.75 1 d P . . C742_4 C -0.161(5) -0.100(3) 0.159(3) 0.08(3) Uiso 0.25 1 d P . . C243_4 C -0.1704(18) -0.0459(12) 0.1901(11) 0.062(9) Uiso 0.60 1 d P . . C743_4 C -0.215(3) -0.067(2) 0.188(2) 0.077(17) Uiso 0.40 1 d P . . C244_4 C -0.230(3) -0.069(2) 0.216(2) 0.17(2) Uiso 0.65 1 d P . . C744_4 C -0.178(5) -0.027(3) 0.232(3) 0.16(3) Uiso 0.35 1 d P . . C245_4 C -0.295(2) -0.0345(16) 0.2252(16) 0.243(19) Uiso 1 1 d . . . C246_4 C -0.273(2) -0.0166(13) 0.2705(12) 0.107(13) Uiso 0.70 1 d P . . C746_4 C -0.317(4) -0.007(3) 0.270(2) 0.08(2) Uiso 0.30 1 d P . . C25_4 C -0.2104(10) -0.0641(7) 0.0693(6) 0.051(5) Uani 1 1 d . . . H25_4 H -0.2388 -0.0899 0.0746 0.061 Uiso 1 1 calc R . . C26_4 C -0.2376(9) -0.0269(7) 0.0458(5) 0.051(5) Uani 1 1 d . . . H26_4 H -0.2832 -0.0275 0.0391 0.061 Uiso 1 1 calc R . . C27_4 C -0.1954(10) 0.0104(6) 0.0331(6) 0.047(5) Uani 1 1 d . . . C271_4 C -0.2297(9) 0.0526(6) 0.0177(7) 0.069(6) Uani 1 1 d . . . H27A_4 H -0.2692 0.0409 -0.0013 0.082 Uiso 1 1 calc R . . H27B_4 H -0.1997 0.0688 -0.0023 0.082 Uiso 1 1 calc R . . C272_4 C -0.2513(13) 0.0905(8) 0.0623(9) 0.102(9) Uani 1 1 d . . . C273_4 C -0.2034(14) 0.1052(9) 0.0938(8) 0.048(7) Uiso 0.70 1 d P . . C773_4 C -0.256(3) 0.0826(18) 0.1202(16) 0.038(14) Uiso 0.30 1 d P . . C274_4 C -0.2377(16) 0.1334(10) 0.1464(10) 0.137(12) Uani 1 1 d . . . C275_4 C -0.2732(16) 0.1045(13) 0.1706(9) 0.146(13) Uani 1 1 d . . . C276_4 C -0.2972(16) 0.1264(11) 0.2192(8) 0.179(16) Uani 1 1 d . . . H27C_4 H -0.3196 0.1018 0.2344 0.269 Uiso 1 1 calc R . . H27D_4 H -0.3278 0.1513 0.2157 0.269 Uiso 1 1 calc R . . H27E_4 H -0.2596 0.1401 0.2385 0.269 Uiso 1 1 calc R . . C28_4 C -0.1264(8) 0.0101(5) 0.0443(5) 0.027(4) Uiso 1 1 d . . . C29_4 C -0.0706(9) 0.0443(6) 0.0380(5) 0.042(4) Uiso 1 1 d . . . N30_4 N -0.0792(7) 0.0844(5) 0.0184(4) 0.036(4) Uani 1 1 d . . . N31_4 N 0.0386(7) 0.1125(5) 0.0218(4) 0.034(3) Uani 1 1 d . . . C32_4 C -0.0278(10) 0.1160(6) 0.0103(5) 0.034(4) Uani 1 1 d . . . C33_4 C -0.0376(10) 0.1616(6) -0.0083(5) 0.036(4) Uani 1 1 d . . . C34_4 C -0.0954(10) 0.1817(7) -0.0231(5) 0.042(5) Uani 1 1 d . . . C341_4 C -0.1652(9) 0.1595(6) -0.0231(5) 0.045(5) Uani 1 1 d . . . H34A_4 H -0.1692 0.1445 0.0056 0.054 Uiso 1 1 calc R . . H34B_4 H -0.1685 0.1337 -0.0501 0.054 Uiso 1 1 calc R . . C342_4 C -0.2272(10) 0.1903(6) -0.0254(5) 0.061(6) Uani 1 1 d . . . H34C_4 H -0.2224 0.2085 -0.0520 0.073 Uiso 1 1 calc R . . H34D_4 H -0.2667 0.1690 -0.0315 0.073 Uiso 1 1 calc R . . C343_4 C -0.2372(10) 0.2252(7) 0.0201(6) 0.070(6) Uani 1 1 d . . . H34E_4 H -0.2058 0.2525 0.0205 0.083 Uiso 1 1 calc R . . H34F_4 H -0.2264 0.2092 0.0472 0.083 Uiso 1 1 calc R . . C344_4 C -0.3093(10) 0.2447(7) 0.0272(6) 0.065(6) Uani 1 1 d . . . H34G_4 H -0.3193 0.2632 0.0018 0.079 Uiso 1 1 calc R . . H34H_4 H -0.3415 0.2177 0.0251 0.079 Uiso 1 1 calc R . . C345_4 C -0.3162(10) 0.2773(7) 0.0765(6) 0.067(6) Uani 1 1 d . . . H34I_4 H -0.3099 0.2582 0.1020 0.081 Uiso 1 1 calc R . . H34J_4 H -0.2817 0.3030 0.0797 0.081 Uiso 1 1 calc R . . C346_4 C -0.3836(10) 0.2986(7) 0.0806(7) 0.080(6) Uani 1 1 d . . . H34K_4 H -0.3869 0.3188 0.1110 0.120 Uiso 1 1 calc R . . H34L_4 H -0.4176 0.2731 0.0781 0.120 Uiso 1 1 calc R . . H34M_4 H -0.3896 0.3176 0.0554 0.120 Uiso 1 1 calc R . . C35_4 C -0.0837(9) 0.2273(7) -0.0386(6) 0.048(5) Uani 1 1 d . . . H35_4 H -0.1198 0.2434 -0.0485 0.058 Uiso 1 1 calc R . . C36_4 C -0.0196(11) 0.2486(6) -0.0393(5) 0.046(5) Uani 1 1 d . . . H36_4 H -0.0148 0.2779 -0.0510 0.055 Uiso 1 1 calc R . . C37_4 C 0.0364(8) 0.2293(6) -0.0239(5) 0.033(4) Uani 1 1 d . . . C371_4 C 0.1005(8) 0.2568(6) -0.0204(5) 0.044(4) Uiso 1 1 d . . . H37A_4 H 0.1012 0.2784 -0.0443 0.053 Uiso 1 1 calc R . . H37B_4 H 0.1363 0.2345 -0.0278 0.053 Uiso 1 1 calc R . . C372_4 C 0.1146(10) 0.2870(6) 0.0294(6) 0.064(6) Uani 1 1 d . . . H37C_4 H 0.1194 0.2653 0.0528 0.077 Uiso 1 1 calc R . . H37D_4 H 0.0765 0.3067 0.0385 0.077 Uiso 1 1 calc R . . C373_4 C 0.1798(9) 0.3210(6) 0.0305(6) 0.059(5) Uani 1 1 d . . . H37E_4 H 0.2183 0.3011 0.0235 0.071 Uiso 1 1 calc R . . H37F_4 H 0.1764 0.3411 0.0055 0.071 Uiso 1 1 calc R . . C374_4 C 0.1912(10) 0.3530(7) 0.0779(6) 0.077(7) Uani 1 1 d . . . H37G_4 H 0.1945 0.3335 0.1034 0.092 Uiso 1 1 calc R . . H37H_4 H 0.1541 0.3742 0.0847 0.092 Uiso 1 1 calc R . . C375_4 C 0.260(2) 0.3847(12) 0.0748(12) 0.19(2) Uani 1 1 d . . . C376_4 C 0.280(2) 0.4132(13) 0.1146(12) 0.058(10) Uiso 0.50 1 d P . . C876_4 C 0.307(3) 0.376(2) 0.0836(19) 0.11(2) Uiso 0.50 1 d P . . C38_4 C 0.0272(9) 0.1827(5) -0.0096(5) 0.030(4) Uani 1 1 d . . . C39_4 C 0.0735(10) 0.1514(6) 0.0097(5) 0.027(4) Uani 1 1 d . . . N404_4 N 0.1377(8) 0.1613(5) 0.0136(4) 0.037(4) Uani 1 1 d . . . 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_1 0.0469(15) 0.0285(12) 0.0366(10) 0.0024(9) -0.0015(9) -0.0075(10) N1_1 0.027(11) 0.046(10) 0.059(9) -0.007(8) -0.010(8) -0.004(8) C2_1 0.054(16) 0.037(12) 0.025(10) -0.003(9) -0.023(10) 0.000(11) C3_1 0.055(15) 0.027(11) 0.056(13) -0.012(10) 0.032(11) 0.003(11) C4_1 0.079(16) 0.033(11) 0.020(9) 0.016(9) -0.011(10) 0.018(11) O41_1 0.053(9) 0.036(7) 0.035(6) 0.012(5) -0.002(5) 0.012(6) C45_1 0.23(4) 0.09(2) 0.14(2) -0.052(18) -0.04(2) 0.04(2) C5_1 0.057(14) 0.048(12) 0.015(9) -0.018(9) 0.002(9) -0.003(11) C51_1 0.033(12) 0.032(11) 0.047(11) -0.011(9) 0.005(9) -0.002(9) C52_1 0.028(13) 0.033(11) 0.080(12) -0.005(10) -0.014(10) -0.003(9) C53_1 0.078(16) 0.028(11) 0.047(11) -0.028(9) -0.006(9) -0.017(11) N54_1 0.111(15) 0.024(9) 0.025(8) 0.017(7) -0.011(9) -0.003(9) C55_1 0.065(15) 0.041(12) 0.025(9) 0.011(9) 0.003(9) -0.031(10) C56_1 0.077(16) 0.046(13) 0.041(11) 0.002(10) -0.021(10) -0.004(12) C6_1 0.044(14) 0.035(11) 0.035(10) 0.014(9) 0.013(9) 0.009(10) C61_1 0.016(13) 0.040(11) 0.062(13) 0.013(9) -0.002(10) -0.002(9) C62_1 0.063(18) 0.061(14) 0.053(11) -0.003(10) -0.022(12) -0.009(12) C63_1 0.053(15) 0.047(13) 0.076(15) 0.003(11) -0.015(12) -0.009(10) N64_1 0.084(16) 0.071(12) 0.040(10) 0.006(8) -0.019(9) -0.003(10) C65_1 0.068(19) 0.096(18) 0.057(13) 0.026(12) 0.001(14) -0.003(14) C66_1 0.046(14) 0.079(14) 0.022(10) 0.032(9) -0.003(9) 0.001(10) C7_1 0.034(14) 0.045(13) 0.053(12) 0.010(10) 0.013(10) 0.013(11) O71_1 0.065(10) 0.053(9) 0.036(6) 0.010(6) -0.009(6) -0.002(8) C72_1 0.07(2) 0.041(15) 0.15(2) 0.008(14) -0.029(16) 0.045(14) C73_1 0.14(3) 0.22(4) 0.081(18) -0.03(2) 0.001(19) -0.09(3) C74_1 0.20(4) 0.16(3) 0.16(3) 0.02(2) -0.02(3) 0.08(3) C75_1 0.19(4) 0.15(3) 0.21(3) 0.05(3) -0.03(3) 0.04(3) C8_1 0.070(15) 0.011(9) 0.019(9) -0.013(8) -0.003(9) -0.006(10) C9_1 0.048(16) 0.033(12) 0.054(12) -0.012(10) 0.027(11) 0.007(10) N10_1 0.056(11) 0.038(9) 0.030(8) 0.005(7) -0.016(7) -0.008(8) C12_1 0.045(14) 0.048(12) 0.054(11) 0.014(10) 0.003(10) -0.001(10) C13_1 0.034(13) 0.021(10) 0.048(11) -0.006(8) -0.003(10) -0.002(9) C14_1 0.033(14) 0.050(12) 0.030(9) 0.000(9) 0.003(9) -0.002(10) C141_1 0.045(14) 0.080(15) 0.051(11) 0.000(11) -0.008(9) -0.006(12) C142_1 0.089(19) 0.056(14) 0.092(15) 0.009(12) -0.010(13) -0.021(14) C143_1 0.15(3) 0.073(17) 0.062(13) 0.015(12) -0.027(14) -0.056(17) C144_1 0.09(2) 0.10(2) 0.090(16) -0.013(15) -0.027(14) 0.024(16) C15_1 0.048(14) 0.047(12) 0.059(12) -0.005(10) -0.007(10) 0.001(10) C16_1 0.057(15) 0.021(10) 0.042(11) -0.003(8) 0.004(10) -0.001(10) C17_1 0.024(13) 0.041(12) 0.065(12) 0.010(10) 0.003(10) -0.012(10) C171_1 0.073(15) 0.008(9) 0.052(10) 0.008(8) 0.002(10) 0.011(9) C172_1 0.089(16) 0.027(10) 0.046(10) 0.005(9) 0.001(10) 0.010(10) C173_1 0.061(14) 0.042(11) 0.048(10) 0.004(9) -0.007(9) 0.028(10) C174_1 0.112(19) 0.063(14) 0.033(10) -0.023(10) -0.009(10) 0.024(13) C175_1 0.10(2) 0.042(13) 0.078(14) -0.007(10) 0.052(13) -0.015(12) C176_1 0.076(19) 0.106(19) 0.090(15) -0.009(14) 0.003(13) -0.020(15) C18_1 0.044(14) 0.048(12) 0.028(10) 0.006(9) 0.016(9) -0.008(11) C19_1 0.013(12) 0.024(10) 0.089(13) 0.030(9) -0.017(10) -0.009(9) N20_1 0.029(10) 0.038(9) 0.040(8) 0.012(7) 0.001(8) -0.005(8) N21_1 0.049(11) 0.019(8) 0.020(7) 0.007(6) -0.003(7) 0.008(7) C22_1 0.049(15) 0.033(11) 0.049(11) -0.005(9) -0.018(11) -0.004(10) C23_1 0.054(15) 0.027(10) 0.036(11) 0.020(9) -0.005(10) -0.010(10) C24_1 0.045(15) 0.063(13) 0.031(10) 0.016(10) -0.007(10) 0.003(11) C241_1 0.042(14) 0.057(13) 0.057(11) 0.011(10) -0.002(10) -0.001(11) C242_1 0.15(3) 0.11(2) 0.19(3) 0.05(2) 0.07(2) 0.03(2) C243_1 0.09(2) 0.12(3) 0.19(3) -0.05(2) 0.07(2) -0.008(19) C244_1 0.22(4) 0.22(4) 0.084(16) 0.11(2) 0.09(2) 0.14(3) C245_1 0.20(5) 0.21(4) 0.31(5) 0.19(4) -0.12(4) -0.15(4) C246_1 0.28(7) 0.33(8) 0.39(7) -0.02(6) 0.20(6) 0.09(6) C25_1 0.052(16) 0.050(13) 0.059(12) -0.016(10) -0.007(12) -0.007(11) C26_1 0.045(15) 0.062(13) 0.049(11) 0.004(10) -0.001(9) 0.012(11) C27_1 0.049(15) 0.015(10) 0.055(11) -0.014(9) -0.005(10) 0.011(9) C271_1 0.047(16) 0.105(18) 0.064(12) 0.014(12) 0.003(11) -0.006(14) C272_1 0.047(17) 0.080(17) 0.127(18) -0.023(14) 0.004(13) 0.009(14) C273_1 0.08(2) 0.078(17) 0.104(16) -0.007(13) 0.018(14) -0.027(16) C274_1 0.09(2) 0.063(17) 0.15(2) 0.010(14) 0.011(17) 0.037(16) C275_1 0.07(2) 0.14(3) 0.20(3) 0.03(2) -0.02(2) 0.00(2) C276_1 0.07(2) 0.16(3) 0.17(3) 0.04(2) 0.004(18) -0.02(2) C28_1 0.050(15) 0.044(12) 0.041(11) 0.004(9) -0.018(10) -0.016(11) C29_1 0.050(15) 0.022(10) 0.040(11) 0.013(9) 0.000(10) -0.001(10) N30_1 0.033(10) 0.047(9) 0.050(9) 0.027(7) 0.009(7) 0.004(8) N31_1 0.024(10) 0.048(9) 0.057(9) 0.008(8) -0.012(7) -0.004(7) C33_1 0.039(14) 0.026(10) 0.053(11) 0.011(9) -0.015(10) -0.001(9) C34_1 0.053(16) 0.020(10) 0.057(12) 0.008(9) -0.014(10) 0.004(10) C341_1 0.034(13) 0.056(14) 0.090(14) 0.032(12) 0.020(10) 0.004(11) C342_1 0.12(2) 0.13(2) 0.073(15) 0.050(15) -0.022(14) -0.042(17) C343_1 0.13(2) 0.031(14) 0.13(2) 0.021(13) -0.058(17) 0.016(13) C344_1 0.19(3) 0.068(19) 0.12(2) 0.036(16) -0.02(2) -0.035(18) C345_1 0.13(3) 0.25(4) 0.18(3) -0.04(3) -0.07(3) 0.07(3) C35_1 0.055(14) 0.033(11) 0.050(11) 0.008(10) -0.008(10) 0.005(10) C36_1 0.031(14) 0.051(13) 0.057(12) -0.006(10) 0.016(10) 0.012(10) C37_1 0.041(15) 0.039(11) 0.064(12) 0.006(10) 0.021(11) 0.009(10) C371_1 0.053(14) 0.036(11) 0.047(10) -0.018(10) 0.002(9) 0.004(10) C372_1 0.066(15) 0.049(12) 0.055(12) 0.005(10) 0.007(10) 0.009(11) C373_1 0.065(16) 0.060(14) 0.060(12) 0.000(11) 0.006(10) 0.016(11) C374_1 0.092(19) 0.097(17) 0.045(12) 0.020(12) -0.015(11) -0.016(14) C375_1 0.092(19) 0.079(16) 0.048(12) 0.012(12) 0.013(11) -0.014(13) C376_1 0.21(3) 0.096(19) 0.033(11) 0.016(12) -0.016(14) 0.007(19) C38_1 0.022(13) 0.044(12) 0.053(11) 0.018(10) 0.001(10) 0.009(10) C39_1 0.056(16) 0.023(10) 0.031(10) 0.016(8) -0.009(10) 0.002(9) N401_1 0.041(12) 0.054(10) 0.034(8) 0.013(7) -0.008(8) -0.013(9) Zn2_2 0.0777(18) 0.0354(13) 0.0321(10) 0.0059(9) -0.0095(10) -0.0063(11) N1_2 0.077(15) 0.037(11) 0.035(8) 0.000(8) -0.011(8) -0.010(10) C2_2 0.040(17) 0.046(15) 0.063(12) 0.013(11) -0.012(11) -0.008(13) C3_2 0.071(18) 0.021(12) 0.036(10) -0.004(9) -0.010(10) -0.010(12) C4_2 0.059(18) 0.067(17) 0.035(10) 0.013(11) -0.006(10) 0.007(14) O41_2 0.064(9) 0.036(7) 0.048(7) 0.024(6) -0.016(6) -0.015(6) C42_2 0.070(15) 0.048(12) 0.026(10) 0.012(9) -0.006(8) -0.001(10) C43_2 0.069(16) 0.083(16) 0.066(13) 0.038(12) -0.031(11) -0.025(12) C44_2 0.098(19) 0.068(14) 0.051(12) 0.041(10) 0.008(11) -0.021(13) C45_2 0.14(2) 0.057(13) 0.038(10) 0.026(10) -0.037(11) -0.022(14) C5_2 0.074(17) 0.025(11) 0.018(9) 0.010(8) -0.006(9) 0.005(11) C51_2 0.039(13) 0.058(15) 0.033(10) 0.000(10) 0.002(9) -0.025(11) C52_2 0.069(15) 0.037(12) 0.034(10) -0.002(9) 0.002(10) -0.021(11) C53_2 0.046(14) 0.055(14) 0.056(12) 0.013(12) -0.016(9) -0.004(11) N54_2 0.024(9) 0.051(11) 0.043(8) 0.002(7) -0.011(7) -0.007(7) C55_2 0.041(14) 0.045(13) 0.058(12) 0.006(10) -0.015(10) -0.006(10) C56_2 0.103(19) 0.036(13) 0.052(12) -0.001(11) -0.032(11) -0.013(12) C6_2 0.018(13) 0.071(16) 0.029(9) 0.007(10) 0.003(8) -0.001(11) C61_2 0.09(2) 0.039(13) 0.029(10) 0.003(9) -0.018(11) 0.008(14) C62_2 0.037(15) 0.083(17) 0.056(12) 0.039(12) -0.004(10) -0.006(12) C63_2 0.20(4) 0.052(16) 0.057(14) 0.014(12) -0.004(18) 0.01(2) N64_2 0.051(14) 0.13(2) 0.072(13) 0.026(13) 0.011(11) -0.005(14) C65_2 0.05(2) 0.15(3) 0.10(2) 0.034(19) -0.019(15) -0.025(18) C66_2 0.09(2) 0.062(16) 0.090(16) 0.021(12) 0.009(15) -0.022(16) C7_2 0.062(18) 0.045(13) 0.028(10) 0.010(9) -0.021(11) -0.018(13) O71_2 0.076(11) 0.091(11) 0.043(7) 0.024(7) -0.004(7) 0.000(8) C72_2 0.12(2) 0.12(2) 0.073(16) 0.045(14) 0.007(14) -0.022(17) C74_2 0.08(3) 0.42(7) 0.21(4) 0.18(4) 0.02(2) 0.01(3) C75_2 0.31(6) 0.34(5) 0.09(2) 0.11(3) 0.04(3) 0.05(4) C8_2 0.029(15) 0.064(15) 0.035(10) 0.007(10) -0.007(10) 0.004(13) C9_2 0.048(16) 0.038(13) 0.031(10) -0.002(9) -0.006(10) -0.017(12) N10_2 0.064(12) 0.031(9) 0.043(8) 0.006(7) 0.005(7) -0.011(9) N11_2 0.059(12) 0.055(10) 0.029(7) -0.008(7) -0.021(7) -0.015(9) C13_2 0.045(17) 0.082(17) 0.046(11) -0.001(11) 0.019(11) -0.007(14) C14_2 0.073(19) 0.056(16) 0.046(11) 0.004(10) 0.001(11) 0.013(14) C141_2 0.10(2) 0.047(13) 0.049(12) 0.013(10) 0.004(11) -0.030(13) C142_2 0.057(18) 0.090(18) 0.112(19) 0.010(14) 0.039(14) -0.005(14) C143_2 0.069(19) 0.12(2) 0.079(14) 0.008(13) 0.040(13) -0.034(16) C144_2 0.07(2) 0.096(19) 0.102(16) -0.011(14) 0.016(14) -0.023(15) C145_2 0.044(19) 0.17(3) 0.117(19) 0.025(18) 0.012(14) -0.030(18) C146_2 0.09(2) 0.11(2) 0.23(3) 0.02(2) 0.00(2) -0.023(18) C15_2 0.09(2) 0.018(13) 0.112(17) 0.004(12) 0.009(14) -0.009(12) C16_2 0.09(2) 0.053(14) 0.055(11) 0.034(10) 0.008(13) 0.014(16) C17_2 0.078(19) 0.045(14) 0.059(12) 0.015(10) 0.029(12) -0.004(14) C171_2 0.053(16) 0.055(14) 0.088(14) 0.011(11) 0.011(11) 0.028(12) C172_2 0.16(3) 0.056(16) 0.108(17) 0.055(13) 0.043(17) -0.019(16) C173_2 0.10(2) 0.09(2) 0.124(19) 0.040(15) 0.014(16) 0.059(17) C174_2 0.25(4) 0.047(16) 0.12(2) 0.049(14) 0.03(2) 0.027(19) C18_2 0.069(18) 0.038(13) 0.039(10) 0.025(9) 0.011(10) 0.006(12) N20_2 0.077(13) 0.033(9) 0.024(7) -0.002(6) -0.012(7) 0.005(8) C23_2 0.056(16) 0.047(14) 0.029(10) 0.003(9) -0.024(9) 0.005(12) C24_2 0.09(2) 0.067(17) 0.037(11) -0.004(11) -0.005(12) -0.032(16) C241_2 0.091(17) 0.037(12) 0.048(11) -0.018(10) -0.003(10) 0.012(11) C242_2 0.09(2) 0.090(17) 0.089(16) 0.018(13) -0.002(13) -0.027(14) C243_2 0.09(2) 0.088(17) 0.060(12) 0.037(12) 0.002(12) -0.004(15) C244_2 0.042(18) 0.16(3) 0.14(2) 0.060(19) 0.007(16) 0.012(18) C245_2 0.12(3) 0.19(3) 0.077(17) 0.053(18) -0.029(16) 0.01(2) C246_2 0.13(3) 0.21(3) 0.088(18) 0.00(2) 0.015(16) 0.00(2) C25_2 0.038(16) 0.087(18) 0.055(12) 0.005(12) 0.010(10) -0.011(13) C26_2 0.09(2) 0.084(19) 0.067(14) -0.029(14) 0.029(14) -0.022(19) C27_2 0.044(17) 0.09(2) 0.037(10) 0.008(11) 0.010(10) 0.028(16) C271_2 0.054(17) 0.079(17) 0.116(18) 0.027(15) 0.000(13) -0.010(14) C272_2 0.15(2) 0.049(14) 0.079(15) 0.005(13) 0.008(15) -0.046(14) C273_2 0.11(2) 0.11(2) 0.078(15) 0.016(15) 0.005(14) 0.010(16) C274_2 0.17(3) 0.10(2) 0.12(2) -0.070(18) 0.002(19) -0.004(19) C275_2 0.34(6) 0.27(5) 0.069(18) -0.05(3) -0.12(3) 0.11(4) C28_2 0.11(3) 0.045(15) 0.045(12) -0.029(11) -0.001(13) 0.001(16) C29_2 0.032(15) 0.11(2) 0.051(12) -0.036(14) 0.003(10) 0.015(15) N30_2 0.10(2) 0.068(14) 0.037(9) 0.008(9) 0.032(10) -0.042(13) N31_2 0.061(14) 0.072(12) 0.017(7) 0.028(7) -0.003(8) -0.001(10) C32_2 0.038(19) 0.13(3) 0.043(12) -0.032(14) -0.009(12) 0.039(17) C33_2 0.14(3) 0.053(15) 0.022(10) 0.023(10) -0.023(13) -0.04(2) C34_2 0.09(2) 0.065(16) 0.041(11) 0.045(11) -0.021(12) -0.045(15) C341_2 0.054(19) 0.13(2) 0.114(18) 0.044(15) -0.010(14) -0.024(16) C345_2 0.057(18) 0.12(2) 0.119(19) 0.036(17) -0.012(14) -0.021(15) C346_2 0.067(18) 0.099(18) 0.084(14) 0.009(13) 0.010(12) -0.003(14) C35_2 0.07(2) 0.14(3) 0.038(11) 0.019(14) 0.006(12) -0.041(17) C36_2 0.09(2) 0.11(2) 0.048(12) 0.036(12) -0.044(13) -0.05(2) C37_2 0.08(2) 0.053(16) 0.069(13) 0.026(11) -0.033(13) -0.050(15) C371_2 0.045(18) 0.16(3) 0.16(2) 0.11(2) -0.056(16) -0.008(17) C372_2 0.063(17) 0.059(15) 0.123(19) 0.023(13) -0.016(13) -0.013(12) C374_2 0.21(4) 0.13(3) 0.098(19) -0.021(18) -0.037(19) -0.06(2) C376_2 0.31(5) 0.16(3) 0.13(2) 0.11(2) -0.15(3) -0.11(3) C38_2 0.050(18) 0.08(2) 0.041(11) -0.003(12) -0.005(11) -0.011(15) C39_2 0.044(17) 0.10(2) 0.034(10) 0.049(11) -0.016(11) -0.006(16) N402_2 0.065(14) 0.056(11) 0.041(9) 0.014(8) -0.020(9) -0.021(11) Zn3_3 0.0481(15) 0.0335(12) 0.0339(10) 0.0015(9) 0.0013(9) -0.0002(10) N1_3 0.061(12) 0.019(8) 0.029(7) -0.001(6) -0.005(8) -0.011(8) C2_3 0.044(14) 0.026(10) 0.031(9) -0.003(8) 0.007(9) -0.013(10) C4_3 0.044(13) 0.020(10) 0.050(11) -0.001(8) -0.006(9) -0.012(9) O41_3 0.054(9) 0.041(7) 0.038(6) 0.011(6) 0.001(5) -0.015(7) C42_3 0.081(16) 0.047(12) 0.042(10) 0.037(10) -0.030(9) -0.021(11) C5_3 0.041(14) 0.031(11) 0.050(11) 0.032(9) 0.020(9) 0.018(10) C51_3 0.031(13) 0.040(12) 0.029(9) -0.007(8) 0.013(9) -0.004(10) C52_3 0.039(13) 0.041(12) 0.036(10) 0.016(9) 0.004(8) 0.010(10) C53_3 0.048(13) 0.022(10) 0.041(10) -0.003(9) -0.006(9) -0.003(9) N54_3 0.049(11) 0.052(10) 0.024(7) 0.006(7) -0.002(7) 0.025(9) C55_3 0.013(11) 0.053(12) 0.042(10) 0.012(9) -0.001(8) 0.003(9) C56_3 0.032(13) 0.040(11) 0.047(10) -0.014(9) 0.011(9) 0.018(9) C6_3 0.026(12) 0.044(12) 0.050(11) 0.036(10) 0.010(9) 0.010(10) C61_3 0.069(17) 0.029(10) 0.022(10) 0.014(8) 0.005(10) -0.016(10) C62_3 0.058(15) 0.040(12) 0.067(13) 0.017(10) 0.020(12) -0.010(10) C63_3 0.061(17) 0.063(14) 0.053(12) 0.000(10) -0.005(13) -0.002(12) N64_3 0.074(16) 0.069(12) 0.060(12) -0.005(9) 0.021(10) -0.009(11) C65_3 0.087(19) 0.042(13) 0.079(15) 0.013(11) 0.014(14) 0.014(11) C66_3 0.035(14) 0.084(15) 0.026(9) 0.026(9) 0.001(10) -0.003(11) C7_3 0.045(14) 0.029(11) 0.022(9) 0.005(8) 0.002(9) 0.004(10) O71_3 0.040(9) 0.044(8) 0.053(7) 0.010(6) 0.014(6) -0.012(7) C72_3 0.053(15) 0.025(12) 0.093(14) 0.007(10) 0.013(11) -0.015(10) C73_3 0.082(19) 0.081(17) 0.073(13) 0.031(12) -0.015(12) -0.017(14) C74_3 0.10(2) 0.085(19) 0.111(17) 0.042(14) 0.041(15) -0.001(16) C75_3 0.12(3) 0.15(3) 0.18(3) 0.03(2) 0.04(2) -0.01(2) C8_3 0.045(14) 0.035(11) 0.049(11) 0.004(9) -0.003(10) 0.011(9) C9_3 0.037(14) 0.022(11) 0.048(11) 0.011(9) -0.016(10) -0.004(9) N10_3 0.090(13) 0.031(8) 0.023(8) -0.001(7) 0.004(7) -0.005(9) N11_3 0.029(10) 0.038(9) 0.059(9) 0.007(8) 0.022(8) 0.012(7) C12_3 0.068(16) 0.012(10) 0.048(11) -0.009(9) -0.013(10) -0.004(10) C13_3 0.047(14) 0.032(11) 0.049(11) -0.006(9) 0.015(10) -0.024(10) C14_3 0.072(18) 0.065(14) 0.043(11) -0.003(11) 0.025(12) 0.003(12) C141_3 0.090(18) 0.038(13) 0.086(15) 0.026(11) 0.017(12) -0.005(12) C142_3 0.082(18) 0.063(15) 0.071(13) -0.003(12) 0.021(12) -0.021(13) C143_3 0.09(2) 0.085(17) 0.092(16) -0.008(13) 0.027(14) 0.018(15) C144_3 0.041(16) 0.16(2) 0.068(13) 0.013(14) 0.008(12) -0.025(15) C145_3 0.10(2) 0.15(2) 0.102(18) 0.027(17) 0.035(17) -0.048(19) C146_3 0.08(2) 0.34(5) 0.12(2) 0.03(3) 0.022(17) -0.06(3) C15_3 0.065(15) 0.055(13) 0.054(12) -0.019(10) 0.015(11) -0.026(11) C16_3 0.075(18) 0.059(14) 0.080(15) -0.021(12) 0.003(13) -0.033(12) C17_3 0.069(17) 0.061(13) 0.038(11) -0.011(10) 0.000(10) -0.037(12) C171_3 0.075(16) 0.052(12) 0.041(11) 0.002(10) 0.010(10) -0.031(11) C172_3 0.076(16) 0.065(13) 0.045(11) -0.019(10) 0.023(10) -0.036(12) C173_3 0.065(16) 0.077(15) 0.062(12) 0.017(11) -0.011(11) -0.015(12) C174_3 0.085(18) 0.098(17) 0.049(12) 0.031(11) -0.010(11) -0.009(13) C175_3 0.100(19) 0.099(17) 0.049(12) 0.010(12) -0.006(12) -0.005(14) C176_3 0.22(3) 0.059(15) 0.067(14) 0.008(12) -0.047(16) -0.027(17) C18_3 0.047(14) 0.016(10) 0.058(12) 0.005(9) 0.013(10) 0.000(9) C19_3 0.057(15) 0.011(9) 0.040(10) 0.003(9) 0.011(10) -0.006(9) N20_3 0.056(13) 0.036(9) 0.030(8) -0.015(7) 0.003(8) 0.010(8) N21_3 0.040(11) 0.026(8) 0.050(9) 0.000(7) -0.005(8) -0.005(8) C22_3 0.018(13) 0.080(15) 0.035(10) 0.044(10) 0.000(10) -0.017(11) C23_3 0.028(13) 0.050(12) 0.051(11) 0.021(10) 0.012(10) 0.008(10) C24_3 0.057(15) 0.014(10) 0.047(11) -0.006(8) 0.009(10) -0.002(9) C241_3 0.067(15) 0.029(11) 0.053(11) 0.014(9) -0.019(10) 0.001(10) C242_3 0.089(16) 0.054(12) 0.023(9) -0.014(10) -0.014(9) -0.031(11) C243_3 0.058(15) 0.063(13) 0.051(12) -0.011(11) -0.001(9) -0.026(11) C244_3 0.067(19) 0.13(2) 0.085(16) -0.049(15) 0.012(13) -0.009(16) C245_3 0.09(2) 0.13(2) 0.064(13) -0.009(14) 0.015(13) 0.010(17) C246_3 0.13(3) 0.19(3) 0.096(18) -0.085(19) -0.007(16) 0.04(2) C25_3 0.084(17) 0.031(11) 0.024(9) 0.012(8) 0.003(10) -0.010(12) C26_3 0.030(13) 0.023(10) 0.060(12) -0.009(9) 0.002(9) 0.007(9) C27_3 0.026(13) 0.071(14) 0.048(11) 0.004(11) 0.006(10) -0.002(11) C271_3 0.057(16) 0.052(13) 0.048(11) -0.025(9) 0.002(10) 0.018(11) C272_3 0.14(2) 0.083(17) 0.059(13) -0.003(13) 0.009(15) -0.023(16) C273_3 0.10(2) 0.11(2) 0.093(17) 0.006(16) 0.019(15) -0.045(17) C274_3 0.066(18) 0.065(17) 0.14(2) -0.050(16) 0.015(15) 0.001(13) C275_3 0.12(2) 0.13(2) 0.062(14) 0.042(15) 0.004(14) -0.030(18) C276_3 0.17(3) 0.066(17) 0.119(19) 0.025(14) 0.057(18) 0.025(17) C28_3 0.060(16) 0.020(10) 0.056(12) -0.007(9) -0.016(11) 0.005(10) C29_3 0.051(16) 0.008(10) 0.060(12) 0.008(9) -0.005(11) 0.009(10) N30_3 0.043(11) 0.058(10) 0.038(9) 0.023(8) 0.000(7) 0.013(9) N31_3 0.041(11) 0.054(10) 0.063(10) 0.011(8) 0.039(9) 0.008(8) C32_3 0.082(18) 0.035(11) 0.037(11) -0.001(9) -0.003(11) -0.001(11) C33_3 0.069(18) 0.041(12) 0.053(12) -0.003(10) -0.006(12) 0.003(12) C34_3 0.052(16) 0.041(12) 0.057(12) 0.020(10) 0.005(11) 0.005(11) C341_3 0.056(16) 0.033(11) 0.077(13) -0.008(10) 0.014(11) -0.003(10) C342_3 0.058(17) 0.045(13) 0.100(15) -0.009(11) -0.011(12) 0.013(11) C343_3 0.054(16) 0.056(13) 0.091(14) -0.011(11) 0.019(11) 0.007(11) C344_3 0.08(2) 0.16(3) 0.17(2) -0.03(2) 0.038(19) 0.026(19) C345_3 0.07(2) 0.15(3) 0.20(3) 0.00(2) 0.05(2) 0.053(19) C35_3 0.042(14) 0.046(12) 0.063(12) 0.013(10) -0.006(11) -0.006(10) C36_3 0.028(14) 0.056(13) 0.065(12) 0.005(10) -0.015(10) -0.009(10) C37_3 0.058(17) 0.051(13) 0.061(13) 0.004(10) 0.004(12) -0.032(12) C371_3 0.036(13) 0.050(12) 0.054(11) 0.019(10) 0.002(9) -0.001(9) C372_3 0.049(14) 0.079(15) 0.047(11) 0.000(11) 0.014(9) -0.017(11) C373_3 0.084(18) 0.067(15) 0.064(13) -0.036(12) -0.011(11) 0.004(12) C374_3 0.090(17) 0.059(14) 0.046(11) 0.026(11) 0.007(10) -0.017(12) C375_3 0.084(17) 0.073(15) 0.041(11) -0.025(11) -0.013(11) 0.002(12) C376_3 0.081(19) 0.14(2) 0.059(13) 0.009(14) -0.002(12) 0.011(16) C38_3 0.034(14) 0.046(12) 0.037(10) -0.004(9) 0.007(9) -0.006(10) C39_3 0.080(19) 0.022(10) 0.029(11) -0.016(9) -0.021(11) 0.001(10) N403_3 0.045(12) 0.036(9) 0.033(8) 0.010(7) 0.000(8) 0.007(9) Zn4_4 0.0385(14) 0.0303(12) 0.0341(10) 0.0103(8) 0.0011(8) 0.0037(9) N1_4 0.053(12) 0.035(10) 0.027(7) 0.005(7) -0.003(7) 0.016(8) C2_4 0.046(16) 0.045(13) 0.037(10) 0.016(10) 0.011(9) -0.010(11) C3_4 0.032(14) 0.059(14) 0.036(10) 0.022(10) -0.002(8) -0.012(12) C4_4 0.030(14) 0.031(12) 0.056(11) 0.012(9) -0.003(9) 0.007(10) O41_4 0.036(8) 0.046(8) 0.053(7) 0.039(6) 0.009(5) 0.003(6) C42_4 0.041(13) 0.076(15) 0.041(11) 0.032(10) 0.006(8) -0.002(10) C43_4 0.057(15) 0.034(12) 0.101(15) 0.044(11) 0.015(11) 0.016(10) C44_4 0.12(2) 0.099(18) 0.054(13) 0.048(12) 0.005(12) 0.011(15) C45_4 0.15(2) 0.046(13) 0.052(12) -0.002(10) 0.020(13) 0.029(14) C5_4 0.027(14) 0.039(12) 0.042(10) 0.018(9) 0.015(9) 0.003(10) C51_4 0.035(14) 0.078(16) 0.033(10) 0.000(10) -0.001(9) 0.002(11) C52_4 0.067(15) 0.040(13) 0.045(10) 0.021(10) 0.019(9) 0.002(11) C53_4 0.081(17) 0.018(11) 0.061(12) 0.013(9) -0.008(11) -0.004(11) N54_4 0.041(10) 0.032(10) 0.022(7) 0.001(6) 0.014(6) 0.003(7) C55_4 0.028(12) 0.031(12) 0.043(10) -0.004(9) 0.019(8) -0.002(9) C56_4 0.051(14) 0.033(12) 0.068(12) 0.015(10) 0.007(11) 0.018(11) C6_4 0.025(13) 0.044(13) 0.051(10) 0.021(10) 0.000(9) -0.013(10) C61_4 0.075(18) 0.051(13) 0.055(11) 0.023(10) 0.003(11) -0.022(13) C63_4 0.05(2) 0.12(2) 0.16(2) 0.084(19) 0.007(17) 0.024(17) N64_4 0.066(19) 0.16(3) 0.15(2) 0.09(2) -0.034(15) -0.057(19) C65_4 0.13(3) 0.069(19) 0.087(17) 0.044(14) -0.006(18) -0.003(19) C66_4 0.041(16) 0.082(17) 0.085(14) 0.057(13) -0.031(12) -0.031(13) C7_4 0.041(15) 0.053(13) 0.024(9) -0.009(9) -0.009(9) 0.024(12) O71_4 0.039(8) 0.045(8) 0.054(8) 0.018(6) -0.004(6) -0.006(6) C72_4 0.10(2) 0.14(2) 0.043(13) 0.058(13) -0.027(13) 0.033(16) C73_4 0.05(2) 0.36(5) 0.09(2) -0.01(3) 0.046(17) 0.03(3) C74_4 0.21(4) 0.23(3) 0.041(14) 0.010(17) -0.01(2) 0.11(3) C75_4 0.09(2) 0.45(6) 0.073(16) 0.13(2) -0.018(16) 0.02(3) C8_4 0.034(14) 0.021(10) 0.036(10) 0.004(8) -0.001(9) 0.013(10) C9_4 0.020(13) 0.041(13) 0.055(11) 0.015(10) 0.000(9) 0.005(11) N10_4 0.039(11) 0.022(9) 0.039(8) 0.006(7) 0.002(7) 0.002(8) N11_4 0.039(11) 0.026(8) 0.035(7) 0.005(6) -0.010(7) 0.009(7) C12_4 0.048(15) 0.021(11) 0.017(8) 0.000(8) -0.007(8) 0.018(10) C13_4 0.056(16) 0.041(12) 0.016(8) 0.000(8) -0.011(8) 0.012(12) C14_4 0.059(16) 0.008(10) 0.057(11) -0.003(9) 0.004(10) -0.004(10) C141_4 0.049(15) 0.069(14) 0.077(13) 0.051(11) -0.025(11) -0.017(12) C142_4 0.045(17) 0.11(2) 0.18(2) -0.015(18) 0.075(17) 0.009(14) C146_4 0.08(2) 0.27(4) 0.13(2) 0.01(2) 0.043(18) -0.01(2) C15_4 0.041(15) 0.045(14) 0.050(10) 0.017(9) -0.011(9) 0.008(11) C16_4 0.049(15) 0.036(11) 0.026(9) 0.020(8) -0.001(9) 0.020(12) C17_4 0.052(15) 0.020(11) 0.025(9) -0.001(8) -0.004(8) 0.009(10) C171_4 0.035(13) 0.038(12) 0.047(10) -0.028(9) 0.011(8) -0.018(9) C172_4 0.045(13) 0.028(11) 0.067(11) 0.027(9) 0.004(9) -0.004(9) C174_4 0.057(14) 0.040(12) 0.059(11) 0.025(9) -0.001(10) 0.006(10) C175_4 0.081(19) 0.084(18) 0.117(18) 0.061(14) -0.006(14) -0.010(14) C176_4 0.10(2) 0.073(17) 0.138(19) 0.060(15) 0.009(15) -0.014(14) C18_4 0.029(13) 0.039(12) 0.022(8) -0.004(8) -0.002(7) -0.002(10) N20_4 0.036(11) 0.045(9) 0.023(7) 0.019(6) 0.004(6) 0.008(8) C22_4 0.041(14) 0.038(11) 0.012(8) 0.006(8) 0.008(8) -0.001(10) C23_4 0.046(14) 0.035(11) 0.043(10) 0.009(9) 0.026(9) 0.016(10) C24_4 0.035(14) 0.026(11) 0.045(10) 0.005(9) 0.015(9) 0.003(9) C241_4 0.067(15) 0.045(12) 0.040(9) 0.023(9) 0.005(9) 0.017(10) C25_4 0.020(14) 0.059(14) 0.072(12) 0.005(11) 0.003(10) -0.006(10) C26_4 0.028(13) 0.084(16) 0.044(10) 0.012(11) 0.000(9) 0.016(13) C27_4 0.051(15) 0.036(12) 0.055(11) 0.009(9) 0.025(10) 0.008(11) C271_4 0.038(14) 0.043(13) 0.123(17) 0.004(12) -0.010(12) 0.006(11) C272_4 0.11(2) 0.072(16) 0.14(2) 0.058(15) 0.070(18) 0.079(16) C274_4 0.18(3) 0.10(2) 0.12(2) -0.013(18) 0.04(2) -0.04(2) C275_4 0.14(3) 0.22(4) 0.10(2) 0.07(2) 0.045(19) 0.08(3) C276_4 0.25(4) 0.21(3) 0.067(16) 0.012(19) 0.03(2) -0.10(3) N30_4 0.051(11) 0.036(9) 0.026(7) 0.012(6) 0.011(7) 0.024(8) N31_4 0.025(11) 0.050(10) 0.028(7) 0.011(7) -0.008(7) -0.001(8) C32_4 0.041(15) 0.042(13) 0.017(8) 0.003(8) 0.009(8) 0.003(11) C33_4 0.030(15) 0.043(13) 0.037(10) 0.007(9) 0.005(9) 0.021(12) C34_4 0.047(16) 0.037(13) 0.039(10) -0.002(9) 0.004(9) -0.007(12) C341_4 0.065(16) 0.042(12) 0.029(9) 0.007(8) 0.009(9) 0.019(11) C342_4 0.071(16) 0.065(14) 0.046(11) 0.005(10) 0.000(10) 0.013(12) C343_4 0.073(17) 0.068(14) 0.071(13) 0.015(11) -0.009(11) 0.028(12) C344_4 0.060(16) 0.080(15) 0.071(13) 0.050(11) 0.011(11) 0.032(12) C345_4 0.053(16) 0.075(15) 0.073(13) 0.009(11) 0.018(11) -0.007(12) C346_4 0.040(16) 0.094(17) 0.112(16) 0.030(13) 0.020(12) 0.016(13) C35_4 0.026(14) 0.056(15) 0.065(12) 0.012(10) -0.005(9) 0.023(11) C36_4 0.064(17) 0.042(12) 0.033(9) 0.013(8) 0.011(10) 0.001(12) C37_4 0.013(12) 0.055(13) 0.034(9) 0.016(9) -0.009(8) 0.014(10) C372_4 0.073(17) 0.068(14) 0.058(11) 0.027(10) 0.015(10) 0.007(12) C373_4 0.059(15) 0.030(11) 0.093(14) 0.020(10) -0.010(11) 0.005(10) C374_4 0.095(19) 0.060(14) 0.080(14) 0.034(12) -0.040(12) -0.023(13) C375_4 0.24(4) 0.15(3) 0.20(3) 0.13(2) -0.14(3) -0.16(3) C38_4 0.047(15) 0.018(11) 0.029(9) 0.017(8) 0.010(8) 0.010(10) C39_4 0.021(13) 0.029(11) 0.036(9) 0.013(8) 0.006(8) 0.004(10) N404_4 0.027(11) 0.069(11) 0.025(7) 0.037(7) 0.006(7) 0.015(9) _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_1 N11_1 1.955(12) . ? Zn1_1 N21_1 2.033(11) . ? Zn1_1 N31_1 2.036(13) . ? Zn1_1 N1_1 2.043(12) . ? Zn1_1 N54_4 2.143(12) 1_556 ? N1_1 C9_1 1.34(2) . ? N1_1 C2_1 1.393(19) . ? C2_1 N401_1 1.292(19) . ? C2_1 C3_1 1.45(2) . ? C3_1 C4_1 1.39(2) . ? C3_1 C8_1 1.41(2) . ? C4_1 O41_1 1.382(18) . ? C4_1 C5_1 1.45(2) . ? O41_1 C92_1 1.46(4) . ? O41_1 C42_1 1.58(4) . ? C42_1 C92_1 0.60(5) . ? C42_1 C43_1 1.58(5) . ? C42_1 C93_1 1.73(6) . ? C92_1 C43_1 1.49(5) . ? C92_1 C93_1 1.50(5) . ? C43_1 C93_1 0.61(6) . ? C43_1 C94_1 1.58(6) . ? C43_1 C44_1 1.60(5) . ? C93_1 C94_1 1.31(5) . ? C93_1 C44_1 1.59(5) . ? C44_1 C94_1 0.87(5) . ? C44_1 C45_1 1.68(4) . ? C94_1 C45_1 1.40(5) . ? C5_1 C6_1 1.39(2) . ? C5_1 C51_1 1.456(19) . ? C51_1 C56_1 1.35(2) . ? C51_1 C52_1 1.44(2) . ? C52_1 C53_1 1.393(19) . ? C52_1 H52_1 0.9300 . ? C53_1 N54_1 1.32(2) . ? C53_1 H53_1 0.9300 . ? N54_1 C55_1 1.321(19) . ? N54_1 Zn2_2 2.156(12) . ? C55_1 C56_1 1.41(2) . ? C55_1 H55_1 0.9300 . ? C56_1 H56_1 0.9300 . ? C6_1 C7_1 1.42(2) . ? C6_1 C61_1 1.49(2) . ? C61_1 C62_1 1.34(2) . ? C61_1 C66_1 1.41(2) . ? C62_1 C63_1 1.43(2) . ? C62_1 H62_1 0.9300 . ? C63_1 N64_1 1.35(2) . ? C63_1 H63_1 0.9300 . ? N64_1 C65_1 1.32(2) . ? C65_1 C66_1 1.36(2) . ? C65_1 H65_1 0.9300 . ? C66_1 H66_1 0.9300 . ? C7_1 O71_1 1.369(18) . ? C7_1 C8_1 1.39(2) . ? O71_1 C72_1 1.50(3) . ? C72_1 C73_1 1.34(3) . ? C72_1 H72A_1 0.9700 . ? C72_1 H72B_1 0.9700 . ? C73_1 C74_1 1.57(4) . ? C73_1 H73A_1 0.9700 . ? C73_1 H73B_1 0.9700 . ? C74_1 C75_1 1.65(3) . ? C74_1 H74A_1 0.9700 . ? C74_1 H74B_1 0.9700 . ? C75_1 H75A_1 0.9600 . ? C75_1 H75B_1 0.9600 . ? C75_1 H75C_1 0.9600 . ? C8_1 C9_1 1.49(2) . ? C9_1 N10_1 1.350(19) . ? N10_1 C12_1 1.357(18) . ? N11_1 C19_1 1.368(18) . ? N11_1 C12_1 1.404(19) . ? C12_1 C13_1 1.46(2) . ? C13_1 C14_1 1.36(2) . ? C13_1 C18_1 1.43(2) . ? C14_1 C15_1 1.40(2) . ? C14_1 C141_1 1.56(2) . ? C141_1 C142_1 1.46(2) . ? C141_1 H14A_1 0.9700 . ? C141_1 H14B_1 0.9700 . ? C142_1 C143_1 1.56(2) . ? C142_1 H14C_1 0.9700 . ? C142_1 H14D_1 0.9700 . ? C143_1 C144_1 1.54(3) . ? C143_1 H14E_1 0.9700 . ? C143_1 H14F_1 0.9700 . ? C144_1 C145_1 1.44(3) . ? C144_1 H14G_1 0.9700 . ? C144_1 H14H_1 0.9700 . ? C145_1 C146_1 1.75(4) . ? C145_1 H14I_1 0.9700 . ? C145_1 H14J_1 0.9700 . ? C146_1 H14K_1 0.9600 . ? C146_1 H14L_1 0.9600 . ? C146_1 H14M_1 0.9600 . ? C15_1 C16_1 1.35(2) . ? C15_1 H15_1 0.9300 . ? C16_1 C17_1 1.41(2) . ? C16_1 H16_1 0.9300 . ? C17_1 C18_1 1.42(2) . ? C17_1 C171_1 1.50(2) . ? C171_1 C172_1 1.494(19) . ? C171_1 H17A_1 0.9700 . ? C171_1 H17B_1 0.9700 . ? C172_1 C173_1 1.57(2) . ? C172_1 H17C_1 0.9700 . ? C172_1 H17D_1 0.9700 . ? C173_1 C174_1 1.538(19) . ? C173_1 H17E_1 0.9700 . ? C173_1 H17F_1 0.9700 . ? C174_1 C175_1 1.52(2) . ? C174_1 H17G_1 0.9700 . ? C174_1 H17H_1 0.9700 . ? C175_1 C176_1 1.51(2) . ? C175_1 H17I_1 0.9700 . ? C175_1 H17J_1 0.9700 . ? C176_1 H17K_1 0.9600 . ? C176_1 H17L_1 0.9600 . ? C176_1 H17M_1 0.9600 . ? C18_1 C19_1 1.46(2) . ? C19_1 N20_1 1.398(19) . ? N20_1 C22_1 1.326(19) . ? N21_1 C29_1 1.366(19) . ? N21_1 C22_1 1.384(18) . ? C22_1 C23_1 1.47(2) . ? C23_1 C24_1 1.40(2) . ? C23_1 C28_1 1.43(2) . ? C24_1 C25_1 1.44(2) . ? C24_1 C241_1 1.49(2) . ? C241_1 C242_1 1.53(3) . ? C241_1 H24A_1 0.9700 . ? C241_1 H24B_1 0.9700 . ? C242_1 C243_1 1.44(3) . ? C242_1 H24C_1 0.9700 . ? C242_1 H24D_1 0.9700 . ? C243_1 C244_1 1.49(3) . ? C243_1 H24E_1 0.9700 . ? C243_1 H24F_1 0.9700 . ? C244_1 C245_1 1.61(4) . ? C244_1 H24G_1 0.9700 . ? C244_1 H24H_1 0.9700 . ? C245_1 C246_1 1.35(5) . ? C245_1 H24I_1 0.9700 . ? C245_1 H24J_1 0.9700 . ? C246_1 H24K_1 0.9600 . ? C246_1 H24L_1 0.9600 . ? C246_1 H24M_1 0.9600 . ? C25_1 C26_1 1.35(2) . ? C25_1 H25_1 0.9300 . ? C26_1 C27_1 1.396(19) . ? C26_1 H26_1 0.9300 . ? C27_1 C28_1 1.44(2) . ? C27_1 C271_1 1.45(2) . ? C271_1 C272_1 1.59(3) . ? C271_1 H27A_1 0.9700 . ? C271_1 H27B_1 0.9700 . ? C272_1 C273_1 1.51(3) . ? C272_1 H27C_1 0.9700 . ? C272_1 H27D_1 0.9700 . ? C273_1 C274_1 1.62(3) . ? C273_1 H27E_1 0.9700 . ? C273_1 H27F_1 0.9700 . ? C274_1 C275_1 1.44(3) . ? C274_1 H27G_1 0.9700 . ? C274_1 H27H_1 0.9700 . ? C275_1 C276_1 1.50(3) . ? C275_1 H27I_1 0.9700 . ? C275_1 H27J_1 0.9700 . ? C276_1 H27K_1 0.9600 . ? C276_1 H27L_1 0.9600 . ? C276_1 H27M_1 0.9600 . ? C28_1 C29_1 1.51(2) . ? C29_1 N30_1 1.339(19) . ? N30_1 C32_1 1.351(18) . ? N31_1 C32_1 1.370(19) . ? N31_1 C39_1 1.391(17) . ? C32_1 C33_1 1.47(2) . ? C33_1 C38_1 1.42(2) . ? C33_1 C34_1 1.44(2) . ? C34_1 C35_1 1.38(2) . ? C34_1 C341_1 1.48(2) . ? C341_1 C342_1 1.51(3) . ? C341_1 H34A_1 0.9700 . ? C341_1 H34B_1 0.9700 . ? C342_1 C343_1 1.51(3) . ? C342_1 H34C_1 0.9700 . ? C342_1 H34D_1 0.9700 . ? C343_1 C344_1 1.53(3) . ? C343_1 H34E_1 0.9700 . ? C343_1 H34F_1 0.9700 . ? C344_1 C345_1 1.49(4) . ? C344_1 H34G_1 0.9700 . ? C344_1 H34H_1 0.9700 . ? C345_1 C346_1 1.54(4) . ? C345_1 H34I_1 0.9700 . ? C345_1 H34J_1 0.9700 . ? C346_1 H34K_1 0.9600 . ? C346_1 H34L_1 0.9600 . ? C346_1 H34M_1 0.9600 . ? C35_1 C36_1 1.36(2) . ? C35_1 H35_1 0.9300 . ? C36_1 C37_1 1.39(2) . ? C36_1 H36_1 0.9300 . ? C37_1 C38_1 1.41(2) . ? C37_1 C371_1 1.50(2) . ? C371_1 C372_1 1.56(2) . ? C371_1 H37A_1 0.9700 . ? C371_1 H37B_1 0.9700 . ? C372_1 C373_1 1.53(2) . ? C372_1 H37C_1 0.9700 . ? C372_1 H37D_1 0.9700 . ? C373_1 C374_1 1.53(2) . ? C373_1 H37E_1 0.9700 . ? C373_1 H37F_1 0.9700 . ? C374_1 C375_1 1.51(2) . ? C374_1 H37G_1 0.9700 . ? C374_1 H37H_1 0.9700 . ? C375_1 C376_1 1.45(3) . ? C375_1 H37I_1 0.9700 . ? C375_1 H37J_1 0.9700 . ? C376_1 H37K_1 0.9600 . ? C376_1 H37L_1 0.9600 . ? C376_1 H37M_1 0.9600 . ? C38_1 C39_1 1.46(2) . ? C39_1 N401_1 1.35(2) . ? Zn2_2 N21_2 1.994(14) . ? Zn2_2 N11_2 2.021(14) . ? Zn2_2 N31_2 2.064(14) . ? Zn2_2 N1_2 2.067(16) . ? N1_2 C9_2 1.36(2) . ? N1_2 C2_2 1.37(2) . ? C2_2 N402_2 1.35(2) . ? C2_2 C3_2 1.47(2) . ? C3_2 C8_2 1.40(2) . ? C3_2 C4_2 1.41(2) . ? C4_2 C5_2 1.40(2) . ? C4_2 O41_2 1.41(2) . ? O41_2 C42_2 1.434(15) . ? C42_2 C43_2 1.53(2) . ? C42_2 H42A_2 0.9700 . ? C42_2 H42B_2 0.9700 . ? C43_2 C44_2 1.53(2) . ? C43_2 H43A_2 0.9700 . ? C43_2 H43B_2 0.9700 . ? C44_2 C45_2 1.52(2) . ? C44_2 H44A_2 0.9700 . ? C44_2 H44B_2 0.9700 . ? C45_2 H45A_2 0.9600 . ? C45_2 H45B_2 0.9600 . ? C45_2 H45C_2 0.9600 . ? C5_2 C6_2 1.45(2) . ? C5_2 C51_2 1.52(2) . ? C51_2 C52_2 1.37(2) . ? C51_2 C56_2 1.38(2) . ? C52_2 C53_2 1.37(2) . ? C52_2 H52_2 0.9300 . ? C53_2 N54_2 1.342(19) . ? C53_2 H53_2 0.9300 . ? N54_2 C55_2 1.323(18) . ? N54_2 Zn3_3 2.163(14) . ? C55_2 C56_2 1.40(2) . ? C55_2 H55_2 0.9300 . ? C56_2 H56_2 0.9300 . ? C6_2 C7_2 1.40(2) . ? C6_2 C61_2 1.42(2) . ? C61_2 C66_2 1.36(3) . ? C61_2 C62_2 1.40(2) . ? C62_2 C63_2 1.50(3) . ? C62_2 H62_2 0.9300 . ? C63_2 N64_2 1.33(3) . ? C63_2 H63_2 0.9300 . ? N64_2 C65_2 1.25(3) . ? C65_2 C66_2 1.37(3) . ? C65_2 H65_2 0.9300 . ? C66_2 H66_2 0.9300 . ? C7_2 C8_2 1.34(2) . ? C7_2 O71_2 1.43(2) . ? O71_2 C72_2 1.47(2) . ? C72_2 C73_2 1.47(4) . ? C72_2 H72A_2 0.9700 . ? C72_2 H72B_2 0.9700 . ? C73_2 C74_2 1.30(4) . ? C73_2 H73A_2 0.9700 . ? C73_2 H73B_2 0.9700 . ? C74_2 C75_2 1.54(4) . ? C74_2 H74A_2 0.9700 . ? C74_2 H74B_2 0.9700 . ? C75_2 H75A_2 0.9600 . ? C75_2 H75B_2 0.9600 . ? C75_2 H75C_2 0.9600 . ? C8_2 C9_2 1.46(2) . ? C9_2 N10_2 1.37(2) . ? N10_2 C12_2 1.35(2) . ? N11_2 C12_2 1.27(2) . ? N11_2 C19_2 1.43(2) . ? C12_2 C13_2 1.50(3) . ? C13_2 C18_2 1.37(2) . ? C13_2 C14_2 1.40(3) . ? C14_2 C15_2 1.47(3) . ? C14_2 C141_2 1.51(3) . ? C141_2 C142_2 1.55(2) . ? C141_2 H14A_2 0.9700 . ? C141_2 H14B_2 0.9700 . ? C142_2 C143_2 1.54(3) . ? C142_2 H14C_2 0.9700 . ? C142_2 H14D_2 0.9700 . ? C143_2 C144_2 1.53(3) . ? C143_2 H14E_2 0.9700 . ? C143_2 H14F_2 0.9700 . ? C144_2 C145_2 1.53(3) . ? C144_2 H14G_2 0.9700 . ? C144_2 H14H_2 0.9700 . ? C145_2 C146_2 1.49(3) . ? C145_2 H14I_2 0.9700 . ? C145_2 H14J_2 0.9700 . ? C146_2 H14K_2 0.9600 . ? C146_2 H14L_2 0.9600 . ? C146_2 H14M_2 0.9600 . ? C15_2 C16_2 1.38(3) . ? C15_2 H15_2 0.9300 . ? C16_2 C17_2 1.40(3) . ? C16_2 H16_2 0.9300 . ? C17_2 C18_2 1.43(2) . ? C17_2 C171_2 1.50(3) . ? C171_2 C172_2 1.58(3) . ? C171_2 H17A_2 0.9700 . ? C171_2 H17B_2 0.9700 . ? C172_2 C173_2 1.56(3) . ? C172_2 H17C_2 0.9700 . ? C172_2 H17D_2 0.9700 . ? C173_2 C174_2 1.55(3) . ? C173_2 H17E_2 0.9700 . ? C173_2 H17F_2 0.9700 . ? C174_2 C175_2 1.75(4) . ? C174_2 C176_2 1.94(8) . ? C175_2 C176_2 1.04(7) . ? C175_2 H17I_2 0.9700 . ? C175_2 H17J_2 0.9700 . ? C176_2 H17K_2 0.9600 . ? C176_2 H17L_2 0.9600 . ? C176_2 H17M_2 0.9600 . ? C18_2 C19_2 1.45(2) . ? C19_2 N20_2 1.33(2) . ? N20_2 C22_2 1.42(2) . ? N21_2 C22_2 1.35(2) . ? N21_2 C29_2 1.41(2) . ? C22_2 C23_2 1.46(2) . ? C23_2 C28_2 1.38(3) . ? C23_2 C24_2 1.48(3) . ? C24_2 C25_2 1.35(2) . ? C24_2 C241_2 1.52(2) . ? C241_2 C242_2 1.52(2) . ? C241_2 H24A_2 0.9700 . ? C241_2 H24B_2 0.9700 . ? C242_2 C243_2 1.57(3) . ? C242_2 H24C_2 0.9700 . ? C242_2 H24D_2 0.9700 . ? C243_2 C244_2 1.52(3) . ? C243_2 H24E_2 0.9700 . ? C243_2 H24F_2 0.9700 . ? C244_2 C245_2 1.52(3) . ? C244_2 H24G_2 0.9700 . ? C244_2 H24H_2 0.9700 . ? C245_2 C246_2 1.49(3) . ? C245_2 H24I_2 0.9700 . ? C245_2 H24J_2 0.9700 . ? C246_2 H24K_2 0.9600 . ? C246_2 H24L_2 0.9600 . ? C246_2 H24M_2 0.9600 . ? C25_2 C26_2 1.36(3) . ? C25_2 H25_2 0.9300 . ? C26_2 C27_2 1.40(3) . ? C26_2 H26_2 0.9300 . ? C27_2 C271_2 1.44(3) . ? C27_2 C28_2 1.44(3) . ? C271_2 C272_2 1.51(2) . ? C271_2 H27A_2 0.9700 . ? C271_2 H27B_2 0.9700 . ? C272_2 C273_2 1.54(3) . ? C272_2 H27C_2 0.9700 . ? C272_2 H27D_2 0.9700 . ? C273_2 C274_2 1.52(2) . ? C273_2 H27E_2 0.9700 . ? C273_2 H27F_2 0.9700 . ? C274_2 C275_2 1.59(3) . ? C274_2 H27G_2 0.9700 . ? C274_2 H27H_2 0.9700 . ? C275_2 C276_2 1.44(5) . ? C275_2 H27I_2 0.9700 . ? C275_2 H27J_2 0.9700 . ? C276_2 H27K_2 0.9600 . ? C276_2 H27L_2 0.9600 . ? C276_2 H27M_2 0.9600 . ? C28_2 C29_2 1.58(3) . ? C29_2 N30_2 1.34(3) . ? N30_2 C32_2 1.33(2) . ? N31_2 C39_2 1.34(2) . ? N31_2 C32_2 1.37(2) . ? C32_2 C33_2 1.51(3) . ? C33_2 C34_2 1.36(3) . ? C33_2 C38_2 1.45(3) . ? C34_2 C35_2 1.38(3) . ? C34_2 C341_2 1.53(3) . ? C341_2 C842_2 1.37(7) . ? C341_2 C342_2 1.60(4) . ? C342_2 C843_2 1.04(4) . ? C342_2 C842_2 1.04(6) . ? C342_2 C343_2 1.58(5) . ? C842_2 C343_2 1.25(7) . ? C842_2 C843_2 1.65(8) . ? C343_2 C843_2 1.41(5) . ? C343_2 C344_2 1.71(5) . ? C343_2 C844_2 1.76(7) . ? C843_2 C844_2 1.83(8) . ? C344_2 C844_2 0.69(6) . ? C344_2 C345_2 1.80(4) . ? C844_2 C345_2 1.21(6) . ? C345_2 C346_2 1.55(3) . ? C35_2 C36_2 1.44(3) . ? C35_2 H35_2 0.9300 . ? C36_2 C37_2 1.35(3) . ? C36_2 H36_2 0.9300 . ? C37_2 C38_2 1.44(3) . ? C37_2 C371_2 1.52(3) . ? C371_2 C372_2 1.66(3) . ? C371_2 H37A_2 0.9700 . ? C371_2 H37B_2 0.9700 . ? C372_2 C373_2 1.44(3) . ? C372_2 H37C_2 0.9700 . ? C372_2 H37D_2 0.9700 . ? C373_2 C374_2 1.37(3) . ? C373_2 H37E_2 0.9700 . ? C373_2 H37F_2 0.9700 . ? C374_2 C375_2 1.61(4) . ? C374_2 H37G_2 0.9700 . ? C374_2 H37H_2 0.9700 . ? C375_2 C376_2 1.48(4) . ? C375_2 H37I_2 0.9700 . ? C375_2 H37J_2 0.9700 . ? C376_2 H37K_2 0.9600 . ? C376_2 H37L_2 0.9600 . ? C376_2 H37M_2 0.9600 . ? C38_2 C39_2 1.48(3) . ? C39_2 N402_2 1.29(2) . ? Zn3_3 N21_3 2.005(12) . ? Zn3_3 N11_3 2.028(13) . ? Zn3_3 N31_3 2.028(15) . ? Zn3_3 N1_3 2.059(11) . ? N1_3 C9_3 1.343(19) . ? N1_3 C2_3 1.379(17) . ? C2_3 N403_3 1.324(18) . ? C2_3 C3_3 1.47(2) . ? C3_3 C8_3 1.38(2) . ? C3_3 C4_3 1.411(18) . ? C4_3 O41_3 1.383(17) . ? C4_3 C5_3 1.45(2) . ? O41_3 C42_3 1.453(18) . ? C42_3 C93_3 1.39(8) . ? C42_3 C43_3 1.52(3) . ? C43_3 C93_3 1.20(8) . ? C43_3 C44_3 1.52(4) . ? C43_3 C94_3 1.57(4) . ? C93_3 C94_3 1.29(7) . ? C93_3 C44_3 1.78(8) . ? C44_3 C94_3 0.90(4) . ? C44_3 C45_3 1.43(4) . ? C44_3 C95_3 1.85(11) . ? C94_3 C95_3 1.15(10) . ? C94_3 C45_3 1.69(5) . ? C45_3 C95_3 1.82(10) . ? C5_3 C6_3 1.40(2) . ? C5_3 C51_3 1.54(2) . ? C51_3 C52_3 1.33(2) . ? C51_3 C56_3 1.40(2) . ? C52_3 C53_3 1.384(18) . ? C52_3 H52_3 0.9300 . ? C53_3 N54_3 1.333(18) . ? C53_3 H53_3 0.9300 . ? N54_3 C55_3 1.326(18) . ? N54_3 Zn4_4 2.173(11) . ? C55_3 C56_3 1.393(18) . ? C55_3 H55_3 0.9300 . ? C56_3 H56_3 0.9300 . ? C6_3 C7_3 1.42(2) . ? C6_3 C61_3 1.51(2) . ? C61_3 C66_3 1.35(2) . ? C61_3 C62_3 1.44(2) . ? C62_3 C63_3 1.38(2) . ? C62_3 H62_3 0.9300 . ? C63_3 N64_3 1.32(2) . ? C63_3 H63_3 0.9300 . ? N64_3 C65_3 1.38(2) . ? C65_3 C66_3 1.39(2) . ? C65_3 H65_3 0.9300 . ? C66_3 H66_3 0.9300 . ? C7_3 O71_3 1.362(18) . ? C7_3 C8_3 1.38(2) . ? O71_3 C72_3 1.475(19) . ? C72_3 C73_3 1.50(2) . ? C72_3 H72A_3 0.9700 . ? C72_3 H72B_3 0.9700 . ? C73_3 C74_3 1.55(3) . ? C73_3 H73A_3 0.9700 . ? C73_3 H73B_3 0.9700 . ? C74_3 C75_3 1.46(3) . ? C74_3 H74A_3 0.9700 . ? C74_3 H74B_3 0.9700 . ? C75_3 H75A_3 0.9600 . ? C75_3 H75B_3 0.9600 . ? C75_3 H75C_3 0.9600 . ? C8_3 C9_3 1.49(2) . ? C9_3 N10_3 1.366(19) . ? N10_3 C12_3 1.383(18) . ? N11_3 C12_3 1.36(2) . ? N11_3 C19_3 1.383(17) . ? C12_3 C13_3 1.49(2) . ? C13_3 C14_3 1.38(2) . ? C13_3 C18_3 1.39(2) . ? C14_3 C15_3 1.41(2) . ? C14_3 C141_3 1.47(2) . ? C141_3 C142_3 1.48(2) . ? C141_3 H14A_3 0.9700 . ? C141_3 H14B_3 0.9700 . ? C142_3 C143_3 1.52(2) . ? C142_3 H14C_3 0.9700 . ? C142_3 H14D_3 0.9700 . ? C143_3 C144_3 1.53(3) . ? C143_3 H14E_3 0.9700 . ? C143_3 H14F_3 0.9700 . ? C144_3 C145_3 1.50(3) . ? C144_3 H14G_3 0.9700 . ? C144_3 H14H_3 0.9700 . ? C145_3 C146_3 1.58(3) . ? C145_3 H14I_3 0.9700 . ? C145_3 H14J_3 0.9700 . ? C146_3 H14K_3 0.9600 . ? C146_3 H14L_3 0.9600 . ? C146_3 H14M_3 0.9600 . ? C15_3 C16_3 1.43(2) . ? C15_3 H15_3 0.9300 . ? C16_3 C17_3 1.42(2) . ? C16_3 H16_3 0.9300 . ? C17_3 C18_3 1.41(2) . ? C17_3 C171_3 1.54(2) . ? C171_3 C172_3 1.52(2) . ? C171_3 H17A_3 0.9700 . ? C171_3 H17B_3 0.9700 . ? C172_3 C173_3 1.56(2) . ? C172_3 H17C_3 0.9700 . ? C172_3 H17D_3 0.9700 . ? C173_3 C174_3 1.60(2) . ? C173_3 H17E_3 0.9700 . ? C173_3 H17F_3 0.9700 . ? C174_3 C175_3 1.54(2) . ? C174_3 H17G_3 0.9700 . ? C174_3 H17H_3 0.9700 . ? C175_3 C176_3 1.55(2) . ? C175_3 H17I_3 0.9700 . ? C175_3 H17J_3 0.9700 . ? C176_3 H17K_3 0.9600 . ? C176_3 H17L_3 0.9600 . ? C176_3 H17M_3 0.9600 . ? C18_3 C19_3 1.48(2) . ? C19_3 N20_3 1.360(19) . ? N20_3 C22_3 1.311(19) . ? N21_3 C29_3 1.33(2) . ? N21_3 C22_3 1.405(19) . ? C22_3 C23_3 1.45(2) . ? C23_3 C28_3 1.40(2) . ? C23_3 C24_3 1.44(2) . ? C24_3 C25_3 1.42(2) . ? C24_3 C241_3 1.50(2) . ? C241_3 C242_3 1.517(18) . ? C241_3 H24A_3 0.9700 . ? C241_3 H24B_3 0.9700 . ? C242_3 C243_3 1.49(2) . ? C242_3 H24C_3 0.9700 . ? C242_3 H24D_3 0.9700 . ? C243_3 C244_3 1.55(2) . ? C243_3 H24E_3 0.9700 . ? C243_3 H24F_3 0.9700 . ? C244_3 C245_3 1.43(3) . ? C244_3 H24G_3 0.9700 . ? C244_3 H24H_3 0.9700 . ? C245_3 C246_3 1.57(2) . ? C245_3 H24I_3 0.9700 . ? C245_3 H24J_3 0.9700 . ? C246_3 H24K_3 0.9600 . ? C246_3 H24L_3 0.9600 . ? C246_3 H24M_3 0.9600 . ? C25_3 C26_3 1.38(2) . ? C25_3 H25_3 0.9300 . ? C26_3 C27_3 1.37(2) . ? C26_3 H26_3 0.9300 . ? C27_3 C28_3 1.40(2) . ? C27_3 C271_3 1.48(2) . ? C271_3 C272_3 1.53(2) . ? C271_3 H27A_3 0.9700 . ? C271_3 H27B_3 0.9700 . ? C272_3 C273_3 1.59(3) . ? C272_3 H27C_3 0.9700 . ? C272_3 H27D_3 0.9700 . ? C273_3 C274_3 1.49(3) . ? C273_3 H27E_3 0.9700 . ? C273_3 H27F_3 0.9700 . ? C274_3 C275_3 1.56(3) . ? C274_3 H27G_3 0.9700 . ? C274_3 H27H_3 0.9700 . ? C275_3 C276_3 1.59(3) . ? C275_3 H27I_3 0.9700 . ? C275_3 H27J_3 0.9700 . ? C276_3 H27K_3 0.9600 . ? C276_3 H27L_3 0.9600 . ? C276_3 H27M_3 0.9600 . ? C28_3 C29_3 1.57(2) . ? C29_3 N30_3 1.33(2) . ? N30_3 C32_3 1.394(19) . ? N31_3 C32_3 1.34(2) . ? N31_3 C39_3 1.412(18) . ? C32_3 C33_3 1.50(2) . ? C33_3 C38_3 1.44(2) . ? C33_3 C34_3 1.46(2) . ? C34_3 C35_3 1.37(2) . ? C34_3 C341_3 1.51(2) . ? C341_3 C342_3 1.49(2) . ? C341_3 H34A_3 0.9700 . ? C341_3 H34B_3 0.9700 . ? C342_3 C343_3 1.54(2) . ? C342_3 H34C_3 0.9700 . ? C342_3 H34D_3 0.9700 . ? C343_3 C344_3 1.56(3) . ? C343_3 H34E_3 0.9700 . ? C343_3 H34F_3 0.9700 . ? C344_3 C345_3 1.53(3) . ? C344_3 H34G_3 0.9700 . ? C344_3 H34H_3 0.9700 . ? C345_3 C846_3 1.50(7) . ? C345_3 C346_3 1.66(6) . ? C35_3 C36_3 1.45(2) . ? C35_3 H35_3 0.9300 . ? C36_3 C37_3 1.41(2) . ? C36_3 H36_3 0.9300 . ? C37_3 C38_3 1.42(2) . ? C37_3 C371_3 1.45(2) . ? C371_3 C372_3 1.47(2) . ? C371_3 H37A_3 0.9700 . ? C371_3 H37B_3 0.9700 . ? C372_3 C373_3 1.543(19) . ? C372_3 H37C_3 0.9700 . ? C372_3 H37D_3 0.9700 . ? C373_3 C374_3 1.52(2) . ? C373_3 H37E_3 0.9700 . ? C373_3 H37F_3 0.9700 . ? C374_3 C375_3 1.52(2) . ? C374_3 H37G_3 0.9700 . ? C374_3 H37H_3 0.9700 . ? C375_3 C376_3 1.51(3) . ? C375_3 H37I_3 0.9700 . ? C375_3 H37J_3 0.9700 . ? C376_3 H37K_3 0.9600 . ? C376_3 H37L_3 0.9600 . ? C376_3 H37M_3 0.9600 . ? C38_3 C39_3 1.45(2) . ? C39_3 N403_3 1.32(2) . ? Zn4_4 N21_4 1.992(12) . ? Zn4_4 N1_4 2.035(14) . ? Zn4_4 N11_4 2.039(13) . ? Zn4_4 N31_4 2.049(13) . ? N1_4 C9_4 1.344(19) . ? N1_4 C2_4 1.44(2) . ? C2_4 N404_4 1.34(2) . ? C2_4 C3_4 1.47(2) . ? C3_4 C8_4 1.39(2) . ? C3_4 C4_4 1.43(2) . ? C4_4 C5_4 1.37(2) . ? C4_4 O41_4 1.405(18) . ? O41_4 C42_4 1.441(16) . ? C42_4 C43_4 1.52(2) . ? C42_4 H42A_4 0.9700 . ? C42_4 H42B_4 0.9700 . ? C43_4 C44_4 1.53(2) . ? C43_4 H43A_4 0.9700 . ? C43_4 H43B_4 0.9700 . ? C44_4 C45_4 1.48(2) . ? C44_4 H44A_4 0.9700 . ? C44_4 H44B_4 0.9700 . ? C45_4 H45A_4 0.9600 . ? C45_4 H45B_4 0.9600 . ? C45_4 H45C_4 0.9600 . ? C5_4 C6_4 1.41(2) . ? C5_4 C51_4 1.53(2) . ? C51_4 C52_4 1.37(2) . ? C51_4 C56_4 1.41(2) . ? C52_4 C53_4 1.42(2) . ? C52_4 H52_4 0.9300 . ? C53_4 N54_4 1.36(2) . ? C53_4 H53_4 0.9300 . ? N54_4 C55_4 1.337(17) . ? N54_4 Zn1_1 2.143(12) 1_554 ? C55_4 C56_4 1.41(2) . ? C55_4 H55_4 0.9300 . ? C56_4 H56_4 0.9300 . ? C6_4 C7_4 1.44(2) . ? C6_4 C61_4 1.51(2) . ? C61_4 C62_4 1.40(2) . ? C61_4 C66_4 1.40(2) . ? C62_4 C63_4 1.39(3) . ? C62_4 H62_4 0.9300 . ? C63_4 N64_4 1.33(3) . ? C63_4 H63_4 0.9300 . ? N64_4 C65_4 1.32(3) . ? C65_4 C66_4 1.37(3) . ? C65_4 H65_4 0.9300 . ? C66_4 H66_4 0.9300 . ? C7_4 C8_4 1.38(2) . ? C7_4 O71_4 1.380(19) . ? O71_4 C72_4 1.439(19) . ? C72_4 C73_4 1.34(3) . ? C72_4 H72A_4 0.9700 . ? C72_4 H72B_4 0.9700 . ? C73_4 C74_4 1.36(3) . ? C73_4 H73A_4 0.9700 . ? C73_4 H73B_4 0.9700 . ? C74_4 C75_4 1.45(3) . ? C74_4 H74A_4 0.9700 . ? C74_4 H74B_4 0.9700 . ? C75_4 H75A_4 0.9600 . ? C75_4 H75B_4 0.9600 . ? C75_4 H75C_4 0.9600 . ? C8_4 C9_4 1.46(2) . ? C9_4 N10_4 1.36(2) . ? N10_4 C12_4 1.35(2) . ? N11_4 C12_4 1.372(19) . ? N11_4 C19_4 1.388(19) . ? C12_4 C13_4 1.52(2) . ? C13_4 C18_4 1.42(2) . ? C13_4 C14_4 1.45(2) . ? C14_4 C15_4 1.37(2) . ? C14_4 C141_4 1.52(2) . ? C141_4 C142_4 1.50(2) . ? C141_4 H14A_4 0.9700 . ? C141_4 H14B_4 0.9700 . ? C142_4 C643_4 1.62(6) . ? C142_4 C143_4 1.68(5) . ? C143_4 C643_4 0.87(6) . ? C143_4 C644_4 1.17(6) . ? C143_4 C144_4 1.43(5) . ? C643_4 C144_4 1.59(6) . ? C643_4 C644_4 1.78(8) . ? C144_4 C644_4 0.87(5) . ? C144_4 C145_4 1.51(5) . ? C144_4 C645_4 1.69(9) . ? C644_4 C645_4 1.70(10) . ? C644_4 C145_4 1.69(7) . ? C145_4 C645_4 0.70(9) . ? C145_4 C146_4 1.54(5) . ? C645_4 C146_4 1.63(9) . ? C15_4 C16_4 1.39(2) . ? C15_4 H15_4 0.9300 . ? C16_4 C17_4 1.37(2) . ? C16_4 H16_4 0.9300 . ? C17_4 C18_4 1.44(2) . ? C17_4 C171_4 1.53(2) . ? C171_4 C172_4 1.53(2) . ? C171_4 H17A_4 0.9700 . ? C171_4 H17B_4 0.9700 . ? C172_4 C173_4 1.55(3) . ? C172_4 C673_4 1.92(14) . ? C173_4 C673_4 0.66(13) . ? C173_4 C174_4 1.58(3) . ? C673_4 C174_4 1.64(13) . ? C174_4 C175_4 1.53(2) . ? C175_4 C176_4 1.53(2) . ? C175_4 H17C_4 0.9700 . ? C175_4 H17D_4 0.9700 . ? C176_4 H17E_4 0.9600 . ? C176_4 H17F_4 0.9600 . ? C176_4 H17G_4 0.9600 . ? C18_4 C19_4 1.44(2) . ? C19_4 N20_4 1.336(19) . ? N20_4 C22_4 1.312(18) . ? N21_4 C29_4 1.366(19) . ? N21_4 C22_4 1.417(18) . ? C22_4 C23_4 1.52(2) . ? C23_4 C24_4 1.42(2) . ? C23_4 C28_4 1.44(2) . ? C24_4 C25_4 1.36(2) . ? C24_4 C241_4 1.52(2) . ? C241_4 C742_4 1.46(8) . ? C241_4 C242_4 1.59(3) . ? C242_4 C742_4 1.17(8) . ? C242_4 C243_4 1.44(4) . ? C742_4 C743_4 1.59(9) . ? C742_4 C243_4 1.64(8) . ? C243_4 C743_4 1.06(6) . ? C243_4 C744_4 1.23(8) . ? C243_4 C244_4 1.58(7) . ? C743_4 C244_4 0.87(7) . ? C743_4 C744_4 1.70(11) . ? C244_4 C744_4 1.56(10) . ? C244_4 C245_4 1.65(6) . ? C245_4 C246_4 1.37(5) . ? C245_4 C746_4 1.46(7) . ? C246_4 C746_4 0.93(8) . ? C25_4 C26_4 1.44(2) . ? C25_4 H25_4 0.9300 . ? C26_4 C27_4 1.41(2) . ? C26_4 H26_4 0.9300 . ? C27_4 C28_4 1.41(2) . ? C27_4 C271_4 1.51(2) . ? C271_4 C272_4 1.60(2) . ? C271_4 H27A_4 0.9700 . ? C271_4 H27B_4 0.9700 . ? C272_4 C273_4 1.32(3) . ? C272_4 C773_4 1.68(5) . ? C273_4 C773_4 1.46(6) . ? C273_4 C274_4 1.73(3) . ? C773_4 C275_4 1.51(5) . ? C773_4 C274_4 1.53(5) . ? C274_4 C275_4 1.32(4) . ? C275_4 C276_4 1.51(3) . ? C276_4 H27C_4 0.9600 . ? C276_4 H27D_4 0.9600 . ? C276_4 H27E_4 0.9600 . ? C28_4 C29_4 1.47(2) . ? C29_4 N30_4 1.340(19) . ? N30_4 C32_4 1.370(19) . ? N31_4 C39_4 1.358(19) . ? N31_4 C32_4 1.376(19) . ? C32_4 C33_4 1.47(2) . ? C33_4 C34_4 1.39(2) . ? C33_4 C38_4 1.40(2) . ? C34_4 C35_4 1.42(2) . ? C34_4 C341_4 1.50(2) . ? C341_4 C342_4 1.54(2) . ? C341_4 H34A_4 0.9700 . ? C341_4 H34B_4 0.9700 . ? C342_4 C343_4 1.52(2) . ? C342_4 H34C_4 0.9700 . ? C342_4 H34D_4 0.9700 . ? C343_4 C344_4 1.56(2) . ? C343_4 H34E_4 0.9700 . ? C343_4 H34F_4 0.9700 . ? C344_4 C345_4 1.56(2) . ? C344_4 H34G_4 0.9700 . ? C344_4 H34H_4 0.9700 . ? C345_4 C346_4 1.49(2) . ? C345_4 H34I_4 0.9700 . ? C345_4 H34J_4 0.9700 . ? C346_4 H34K_4 0.9600 . ? C346_4 H34L_4 0.9600 . ? C346_4 H34M_4 0.9600 . ? C35_4 C36_4 1.39(2) . ? C35_4 H35_4 0.9300 . ? C36_4 C37_4 1.36(2) . ? C36_4 H36_4 0.9300 . ? C37_4 C38_4 1.43(2) . ? C37_4 C371_4 1.46(2) . ? C371_4 C372_4 1.549(19) . ? C371_4 H37A_4 0.9700 . ? C371_4 H37B_4 0.9700 . ? C372_4 C373_4 1.58(2) . ? C372_4 H37C_4 0.9700 . ? C372_4 H37D_4 0.9700 . ? C373_4 C374_4 1.51(2) . ? C373_4 H37E_4 0.9700 . ? C373_4 H37F_4 0.9700 . ? C374_4 C375_4 1.61(3) . ? C374_4 H37G_4 0.9700 . ? C374_4 H37H_4 0.9700 . ? C375_4 C876_4 1.02(6) . ? C375_4 C376_4 1.33(4) . ? C376_4 C876_4 1.39(6) . ? C38_4 C39_4 1.46(2) . ? C39_4 N404_4 1.304(19) . ? 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 N11_1 Zn1_1 N21_1 88.4(5) . . ? N11_1 Zn1_1 N31_1 154.9(5) . . ? N21_1 Zn1_1 N31_1 87.6(5) . . ? N11_1 Zn1_1 N1_1 86.4(6) . . ? N21_1 Zn1_1 N1_1 154.9(5) . . ? N31_1 Zn1_1 N1_1 86.7(6) . . ? N11_1 Zn1_1 N54_4 98.3(4) . 1_556 ? N21_1 Zn1_1 N54_4 109.2(3) . 1_556 ? N31_1 Zn1_1 N54_4 106.4(4) . 1_556 ? N1_1 Zn1_1 N54_4 95.8(4) . 1_556 ? C9_1 N1_1 C2_1 108.3(13) . . ? C9_1 N1_1 Zn1_1 127.4(11) . . ? C2_1 N1_1 Zn1_1 122.7(12) . . ? N401_1 C2_1 N1_1 126.3(14) . . ? N401_1 C2_1 C3_1 124.3(15) . . ? N1_1 C2_1 C3_1 109.0(16) . . ? C4_1 C3_1 C8_1 119.8(17) . . ? C4_1 C3_1 C2_1 132.7(18) . . ? C8_1 C3_1 C2_1 107.3(14) . . ? O41_1 C4_1 C3_1 122.3(16) . . ? O41_1 C4_1 C5_1 119.0(13) . . ? C3_1 C4_1 C5_1 118.6(16) . . ? C4_1 O41_1 C92_1 121.5(17) . . ? C4_1 O41_1 C42_1 107.0(17) . . ? C92_1 O41_1 C42_1 22.4(18) . . ? C92_1 C42_1 C43_1 70(6) . . ? C92_1 C42_1 O41_1 67(6) . . ? C43_1 C42_1 O41_1 111(3) . . ? C92_1 C42_1 C93_1 58(5) . . ? C43_1 C42_1 C93_1 21(2) . . ? O41_1 C42_1 C93_1 90(2) . . ? C42_1 C92_1 O41_1 90(6) . . ? C42_1 C92_1 C43_1 87(6) . . ? O41_1 C92_1 C43_1 124(3) . . ? C42_1 C92_1 C93_1 102(6) . . ? O41_1 C92_1 C93_1 105(3) . . ? C43_1 C92_1 C93_1 24(2) . . ? C93_1 C43_1 C92_1 79(7) . . ? C93_1 C43_1 C42_1 93(8) . . ? C92_1 C43_1 C42_1 22.4(19) . . ? C93_1 C43_1 C94_1 54(6) . . ? C92_1 C43_1 C94_1 118(4) . . ? C42_1 C43_1 C94_1 117(4) . . ? C93_1 C43_1 C44_1 78(7) . . ? C92_1 C43_1 C44_1 112(3) . . ? C42_1 C43_1 C44_1 99(3) . . ? C94_1 C43_1 C44_1 32(2) . . ? C43_1 C93_1 C94_1 105(8) . . ? C43_1 C93_1 C92_1 77(7) . . ? C94_1 C93_1 C92_1 139(4) . . ? C43_1 C93_1 C44_1 80(7) . . ? C94_1 C93_1 C44_1 33(3) . . ? C92_1 C93_1 C44_1 112(3) . . ? C43_1 C93_1 C42_1 66(7) . . ? C94_1 C93_1 C42_1 124(4) . . ? C92_1 C93_1 C42_1 19.9(18) . . ? C44_1 C93_1 C42_1 93(3) . . ? C94_1 C44_1 C93_1 56(4) . . ? C94_1 C44_1 C43_1 73(4) . . ? C93_1 C44_1 C43_1 22(2) . . ? C94_1 C44_1 C45_1 56(4) . . ? C93_1 C44_1 C45_1 103(3) . . ? C43_1 C44_1 C45_1 108(3) . . ? C44_1 C94_1 C93_1 91(5) . . ? C44_1 C94_1 C45_1 93(5) . . ? C93_1 C94_1 C45_1 141(5) . . ? C44_1 C94_1 C43_1 75(4) . . ? C93_1 C94_1 C43_1 22(3) . . ? C45_1 C94_1 C43_1 126(4) . . ? C94_1 C45_1 C44_1 31(2) . . ? C6_1 C5_1 C4_1 120.9(13) . . ? C6_1 C5_1 C51_1 123.2(16) . . ? C4_1 C5_1 C51_1 115.8(16) . . ? C56_1 C51_1 C52_1 113.6(14) . . ? C56_1 C51_1 C5_1 127.1(16) . . ? C52_1 C51_1 C5_1 119.3(15) . . ? C53_1 C52_1 C51_1 119.3(15) . . ? C53_1 C52_1 H52_1 120.3 . . ? C51_1 C52_1 H52_1 120.3 . . ? N54_1 C53_1 C52_1 123.7(17) . . ? N54_1 C53_1 H53_1 118.1 . . ? C52_1 C53_1 H53_1 118.1 . . ? C55_1 N54_1 C53_1 118.8(14) . . ? C55_1 N54_1 Zn2_2 119.6(12) . . ? C53_1 N54_1 Zn2_2 119.7(12) . . ? N54_1 C55_1 C56_1 120.0(16) . . ? N54_1 C55_1 H55_1 120.0 . . ? C56_1 C55_1 H55_1 120.0 . . ? C51_1 C56_1 C55_1 124.5(18) . . ? C51_1 C56_1 H56_1 117.7 . . ? C55_1 C56_1 H56_1 117.7 . . ? C5_1 C6_1 C7_1 119.3(16) . . ? C5_1 C6_1 C61_1 120.6(14) . . ? C7_1 C6_1 C61_1 120.0(16) . . ? C62_1 C61_1 C66_1 116.5(16) . . ? C62_1 C61_1 C6_1 120.4(15) . . ? C66_1 C61_1 C6_1 122.7(16) . . ? C61_1 C62_1 C63_1 120.8(17) . . ? C61_1 C62_1 H62_1 119.6 . . ? C63_1 C62_1 H62_1 119.6 . . ? N64_1 C63_1 C62_1 122.1(18) . . ? N64_1 C63_1 H63_1 119.0 . . ? C62_1 C63_1 H63_1 119.0 . . ? C65_1 N64_1 C63_1 115.0(16) . . ? N64_1 C65_1 C66_1 126.4(18) . . ? N64_1 C65_1 H65_1 116.8 . . ? C66_1 C65_1 H65_1 116.8 . . ? C65_1 C66_1 C61_1 118.9(17) . . ? C65_1 C66_1 H66_1 120.5 . . ? C61_1 C66_1 H66_1 120.5 . . ? O71_1 C7_1 C8_1 124.5(15) . . ? O71_1 C7_1 C6_1 116.2(16) . . ? C8_1 C7_1 C6_1 119.3(16) . . ? C7_1 O71_1 C72_1 106.9(14) . . ? C73_1 C72_1 O71_1 108(2) . . ? C73_1 C72_1 H72A_1 110.1 . . ? O71_1 C72_1 H72A_1 110.1 . . ? C73_1 C72_1 H72B_1 110.1 . . ? O71_1 C72_1 H72B_1 110.1 . . ? H72A_1 C72_1 H72B_1 108.4 . . ? C72_1 C73_1 C74_1 121(3) . . ? C72_1 C73_1 H73A_1 107.0 . . ? C74_1 C73_1 H73A_1 107.0 . . ? C72_1 C73_1 H73B_1 107.0 . . ? C74_1 C73_1 H73B_1 107.0 . . ? H73A_1 C73_1 H73B_1 106.8 . . ? C73_1 C74_1 C75_1 123(3) . . ? C73_1 C74_1 H74A_1 106.6 . . ? C75_1 C74_1 H74A_1 106.6 . . ? C73_1 C74_1 H74B_1 106.6 . . ? C75_1 C74_1 H74B_1 106.6 . . ? H74A_1 C74_1 H74B_1 106.5 . . ? C74_1 C75_1 H75A_1 109.5 . . ? C74_1 C75_1 H75B_1 109.5 . . ? H75A_1 C75_1 H75B_1 109.5 . . ? C74_1 C75_1 H75C_1 109.5 . . ? H75A_1 C75_1 H75C_1 109.5 . . ? H75B_1 C75_1 H75C_1 109.5 . . ? C7_1 C8_1 C3_1 121.9(14) . . ? C7_1 C8_1 C9_1 133.9(18) . . ? C3_1 C8_1 C9_1 104.2(16) . . ? N1_1 C9_1 N10_1 126.4(15) . . ? N1_1 C9_1 C8_1 110.6(14) . . ? N10_1 C9_1 C8_1 123.0(18) . . ? C9_1 N10_1 C12_1 124.6(15) . . ? C19_1 N11_1 C12_1 102.0(12) . . ? C19_1 N11_1 Zn1_1 127.6(10) . . ? C12_1 N11_1 Zn1_1 130.0(10) . . ? N10_1 C12_1 N11_1 123.3(15) . . ? N10_1 C12_1 C13_1 122.5(15) . . ? N11_1 C12_1 C13_1 114.1(14) . . ? C14_1 C13_1 C18_1 121.6(14) . . ? C14_1 C13_1 C12_1 134.0(14) . . ? C18_1 C13_1 C12_1 104.1(15) . . ? C13_1 C14_1 C15_1 116.2(13) . . ? C13_1 C14_1 C141_1 123.8(14) . . ? C15_1 C14_1 C141_1 120.0(16) . . ? C142_1 C141_1 C14_1 110.9(15) . . ? C142_1 C141_1 H14A_1 109.5 . . ? C14_1 C141_1 H14A_1 109.5 . . ? C142_1 C141_1 H14B_1 109.5 . . ? C14_1 C141_1 H14B_1 109.5 . . ? H14A_1 C141_1 H14B_1 108.1 . . ? C141_1 C142_1 C143_1 116.4(17) . . ? C141_1 C142_1 H14C_1 108.2 . . ? C143_1 C142_1 H14C_1 108.2 . . ? C141_1 C142_1 H14D_1 108.2 . . ? C143_1 C142_1 H14D_1 108.2 . . ? H14C_1 C142_1 H14D_1 107.3 . . ? C144_1 C143_1 C142_1 113.7(17) . . ? C144_1 C143_1 H14E_1 108.8 . . ? C142_1 C143_1 H14E_1 108.8 . . ? C144_1 C143_1 H14F_1 108.8 . . ? C142_1 C143_1 H14F_1 108.8 . . ? H14E_1 C143_1 H14F_1 107.7 . . ? C145_1 C144_1 C143_1 120(2) . . ? C145_1 C144_1 H14G_1 107.3 . . ? C143_1 C144_1 H14G_1 107.3 . . ? C145_1 C144_1 H14H_1 107.3 . . ? C143_1 C144_1 H14H_1 107.3 . . ? H14G_1 C144_1 H14H_1 106.9 . . ? C144_1 C145_1 C146_1 106(3) . . ? C144_1 C145_1 H14I_1 110.5 . . ? C146_1 C145_1 H14I_1 110.5 . . ? C144_1 C145_1 H14J_1 110.5 . . ? C146_1 C145_1 H14J_1 110.5 . . ? H14I_1 C145_1 H14J_1 108.7 . . ? C145_1 C146_1 H14K_1 109.5 . . ? C145_1 C146_1 H14L_1 109.5 . . ? H14K_1 C146_1 H14L_1 109.5 . . ? C145_1 C146_1 H14M_1 109.5 . . ? H14K_1 C146_1 H14M_1 109.5 . . ? H14L_1 C146_1 H14M_1 109.5 . . ? C16_1 C15_1 C14_1 123.5(17) . . ? C16_1 C15_1 H15_1 118.3 . . ? C14_1 C15_1 H15_1 118.3 . . ? C15_1 C16_1 C17_1 122.8(15) . . ? C15_1 C16_1 H16_1 118.6 . . ? C17_1 C16_1 H16_1 118.6 . . ? C16_1 C17_1 C18_1 114.4(14) . . ? C16_1 C17_1 C171_1 120.7(14) . . ? C18_1 C17_1 C171_1 124.8(16) . . ? C172_1 C171_1 C17_1 118.5(15) . . ? C172_1 C171_1 H17A_1 107.7 . . ? C17_1 C171_1 H17A_1 107.7 . . ? C172_1 C171_1 H17B_1 107.7 . . ? C17_1 C171_1 H17B_1 107.7 . . ? H17A_1 C171_1 H17B_1 107.1 . . ? C171_1 C172_1 C173_1 110.5(14) . . ? C171_1 C172_1 H17C_1 109.5 . . ? C173_1 C172_1 H17C_1 109.5 . . ? C171_1 C172_1 H17D_1 109.5 . . ? C173_1 C172_1 H17D_1 109.5 . . ? H17C_1 C172_1 H17D_1 108.1 . . ? C174_1 C173_1 C172_1 113.4(13) . . ? C174_1 C173_1 H17E_1 108.9 . . ? C172_1 C173_1 H17E_1 108.9 . . ? C174_1 C173_1 H17F_1 108.9 . . ? C172_1 C173_1 H17F_1 108.9 . . ? H17E_1 C173_1 H17F_1 107.7 . . ? C175_1 C174_1 C173_1 113.5(15) . . ? C175_1 C174_1 H17G_1 108.9 . . ? C173_1 C174_1 H17G_1 108.9 . . ? C175_1 C174_1 H17H_1 108.9 . . ? C173_1 C174_1 H17H_1 108.9 . . ? H17G_1 C174_1 H17H_1 107.7 . . ? C176_1 C175_1 C174_1 112.9(16) . . ? C176_1 C175_1 H17I_1 109.0 . . ? C174_1 C175_1 H17I_1 109.0 . . ? C176_1 C175_1 H17J_1 109.0 . . ? C174_1 C175_1 H17J_1 109.0 . . ? H17I_1 C175_1 H17J_1 107.8 . . ? C175_1 C176_1 H17K_1 109.5 . . ? C175_1 C176_1 H17L_1 109.5 . . ? H17K_1 C176_1 H17L_1 109.5 . . ? C175_1 C176_1 H17M_1 109.5 . . ? H17K_1 C176_1 H17M_1 109.5 . . ? H17L_1 C176_1 H17M_1 109.5 . . ? C17_1 C18_1 C13_1 121.4(16) . . ? C17_1 C18_1 C19_1 133.9(15) . . ? C13_1 C18_1 C19_1 104.7(13) . . ? N11_1 C19_1 N20_1 124.5(15) . . ? N11_1 C19_1 C18_1 114.8(13) . . ? N20_1 C19_1 C18_1 120.7(14) . . ? C22_1 N20_1 C19_1 124.2(13) . . ? C29_1 N21_1 C22_1 110.8(12) . . ? C29_1 N21_1 Zn1_1 124.1(9) . . ? C22_1 N21_1 Zn1_1 123.3(12) . . ? N20_1 C22_1 N21_1 126.6(14) . . ? N20_1 C22_1 C23_1 124.8(14) . . ? N21_1 C22_1 C23_1 108.6(16) . . ? C24_1 C23_1 C28_1 119.6(16) . . ? C24_1 C23_1 C22_1 133.7(18) . . ? C28_1 C23_1 C22_1 106.7(14) . . ? C23_1 C24_1 C25_1 114.2(16) . . ? C23_1 C24_1 C241_1 124.9(16) . . ? C25_1 C24_1 C241_1 120.9(15) . . ? C24_1 C241_1 C242_1 111.5(17) . . ? C24_1 C241_1 H24A_1 109.3 . . ? C242_1 C241_1 H24A_1 109.3 . . ? C24_1 C241_1 H24B_1 109.3 . . ? C242_1 C241_1 H24B_1 109.3 . . ? H24A_1 C241_1 H24B_1 108.0 . . ? C243_1 C242_1 C241_1 118(3) . . ? C243_1 C242_1 H24C_1 107.9 . . ? C241_1 C242_1 H24C_1 107.9 . . ? C243_1 C242_1 H24D_1 107.9 . . ? C241_1 C242_1 H24D_1 107.9 . . ? H24C_1 C242_1 H24D_1 107.2 . . ? C242_1 C243_1 C244_1 123(3) . . ? C242_1 C243_1 H24E_1 106.6 . . ? C244_1 C243_1 H24E_1 106.6 . . ? C242_1 C243_1 H24F_1 106.6 . . ? C244_1 C243_1 H24F_1 106.6 . . ? H24E_1 C243_1 H24F_1 106.5 . . ? C243_1 C244_1 C245_1 113(2) . . ? C243_1 C244_1 H24G_1 108.9 . . ? C245_1 C244_1 H24G_1 108.9 . . ? C243_1 C244_1 H24H_1 108.9 . . ? C245_1 C244_1 H24H_1 108.9 . . ? H24G_1 C244_1 H24H_1 107.8 . . ? C246_1 C245_1 C244_1 126(4) . . ? C246_1 C245_1 H24I_1 105.7 . . ? C244_1 C245_1 H24I_1 105.7 . . ? C246_1 C245_1 H24J_1 105.7 . . ? C244_1 C245_1 H24J_1 105.7 . . ? H24I_1 C245_1 H24J_1 106.1 . . ? C245_1 C246_1 H24K_1 109.5 . . ? C245_1 C246_1 H24L_1 109.5 . . ? H24K_1 C246_1 H24L_1 109.5 . . ? C245_1 C246_1 H24M_1 109.5 . . ? H24K_1 C246_1 H24M_1 109.5 . . ? H24L_1 C246_1 H24M_1 109.5 . . ? C26_1 C25_1 C24_1 126.3(16) . . ? C26_1 C25_1 H25_1 116.9 . . ? C24_1 C25_1 H25_1 116.9 . . ? C25_1 C26_1 C27_1 121.5(17) . . ? C25_1 C26_1 H26_1 119.2 . . ? C27_1 C26_1 H26_1 119.2 . . ? C26_1 C27_1 C28_1 114.5(15) . . ? C26_1 C27_1 C271_1 119.0(17) . . ? C28_1 C27_1 C271_1 126.5(15) . . ? C27_1 C271_1 C272_1 112.0(17) . . ? C27_1 C271_1 H27A_1 109.2 . . ? C272_1 C271_1 H27A_1 109.2 . . ? C27_1 C271_1 H27B_1 109.2 . . ? C272_1 C271_1 H27B_1 109.2 . . ? H27A_1 C271_1 H27B_1 107.9 . . ? C273_1 C272_1 C271_1 108.8(19) . . ? C273_1 C272_1 H27C_1 109.9 . . ? C271_1 C272_1 H27C_1 109.9 . . ? C273_1 C272_1 H27D_1 109.9 . . ? C271_1 C272_1 H27D_1 109.9 . . ? H27C_1 C272_1 H27D_1 108.3 . . ? C272_1 C273_1 C274_1 106.9(19) . . ? C272_1 C273_1 H27E_1 110.3 . . ? C274_1 C273_1 H27E_1 110.3 . . ? C272_1 C273_1 H27F_1 110.3 . . ? C274_1 C273_1 H27F_1 110.3 . . ? H27E_1 C273_1 H27F_1 108.6 . . ? C275_1 C274_1 C273_1 114(2) . . ? C275_1 C274_1 H27G_1 108.7 . . ? C273_1 C274_1 H27G_1 108.7 . . ? C275_1 C274_1 H27H_1 108.7 . . ? C273_1 C274_1 H27H_1 108.7 . . ? H27G_1 C274_1 H27H_1 107.6 . . ? C274_1 C275_1 C276_1 116(3) . . ? C274_1 C275_1 H27I_1 108.2 . . ? C276_1 C275_1 H27I_1 108.2 . . ? C274_1 C275_1 H27J_1 108.2 . . ? C276_1 C275_1 H27J_1 108.2 . . ? H27I_1 C275_1 H27J_1 107.4 . . ? C275_1 C276_1 H27K_1 109.5 . . ? C275_1 C276_1 H27L_1 109.5 . . ? H27K_1 C276_1 H27L_1 109.5 . . ? C275_1 C276_1 H27M_1 109.5 . . ? H27K_1 C276_1 H27M_1 109.5 . . ? H27L_1 C276_1 H27M_1 109.5 . . ? C23_1 C28_1 C27_1 124.0(14) . . ? C23_1 C28_1 C29_1 105.7(15) . . ? C27_1 C28_1 C29_1 130.3(18) . . ? N30_1 C29_1 N21_1 129.4(14) . . ? N30_1 C29_1 C28_1 122.5(18) . . ? N21_1 C29_1 C28_1 107.9(14) . . ? C29_1 N30_1 C32_1 120.1(14) . . ? C32_1 N31_1 C39_1 107.6(14) . . ? C32_1 N31_1 Zn1_1 125.3(11) . . ? C39_1 N31_1 Zn1_1 127.0(11) . . ? N30_1 C32_1 N31_1 129.0(15) . . ? N30_1 C32_1 C33_1 121.0(15) . . ? N31_1 C32_1 C33_1 109.8(13) . . ? C38_1 C33_1 C34_1 118.9(14) . . ? C38_1 C33_1 C32_1 106.6(15) . . ? C34_1 C33_1 C32_1 134.4(14) . . ? C35_1 C34_1 C33_1 114.7(14) . . ? C35_1 C34_1 C341_1 123.4(17) . . ? C33_1 C34_1 C341_1 121.7(14) . . ? C34_1 C341_1 C342_1 109.4(16) . . ? C34_1 C341_1 H34A_1 109.8 . . ? C342_1 C341_1 H34A_1 109.8 . . ? C34_1 C341_1 H34B_1 109.8 . . ? C342_1 C341_1 H34B_1 109.8 . . ? H34A_1 C341_1 H34B_1 108.2 . . ? C343_1 C342_1 C341_1 119.0(19) . . ? C343_1 C342_1 H34C_1 107.6 . . ? C341_1 C342_1 H34C_1 107.6 . . ? C343_1 C342_1 H34D_1 107.6 . . ? C341_1 C342_1 H34D_1 107.6 . . ? H34C_1 C342_1 H34D_1 107.0 . . ? C342_1 C343_1 C344_1 119.8(19) . . ? C342_1 C343_1 H34E_1 107.4 . . ? C344_1 C343_1 H34E_1 107.4 . . ? C342_1 C343_1 H34F_1 107.4 . . ? C344_1 C343_1 H34F_1 107.4 . . ? H34E_1 C343_1 H34F_1 106.9 . . ? C345_1 C344_1 C343_1 119(2) . . ? C345_1 C344_1 H34G_1 107.5 . . ? C343_1 C344_1 H34G_1 107.5 . . ? C345_1 C344_1 H34H_1 107.5 . . ? C343_1 C344_1 H34H_1 107.5 . . ? H34G_1 C344_1 H34H_1 107.0 . . ? C344_1 C345_1 C346_1 104(3) . . ? C344_1 C345_1 H34I_1 110.9 . . ? C346_1 C345_1 H34I_1 110.9 . . ? C344_1 C345_1 H34J_1 110.9 . . ? C346_1 C345_1 H34J_1 110.9 . . ? H34I_1 C345_1 H34J_1 109.0 . . ? C345_1 C346_1 H34K_1 109.5 . . ? C345_1 C346_1 H34L_1 109.5 . . ? H34K_1 C346_1 H34L_1 109.5 . . ? C345_1 C346_1 H34M_1 109.5 . . ? H34K_1 C346_1 H34M_1 109.5 . . ? H34L_1 C346_1 H34M_1 109.5 . . ? C36_1 C35_1 C34_1 125.2(17) . . ? C36_1 C35_1 H35_1 117.4 . . ? C34_1 C35_1 H35_1 117.4 . . ? C35_1 C36_1 C37_1 122.8(15) . . ? C35_1 C36_1 H36_1 118.6 . . ? C37_1 C36_1 H36_1 118.6 . . ? C36_1 C37_1 C38_1 114.1(15) . . ? C36_1 C37_1 C371_1 121.1(14) . . ? C38_1 C37_1 C371_1 124.8(17) . . ? C37_1 C371_1 C372_1 108.7(13) . . ? C37_1 C371_1 H37A_1 109.9 . . ? C372_1 C371_1 H37A_1 109.9 . . ? C37_1 C371_1 H37B_1 109.9 . . ? C372_1 C371_1 H37B_1 109.9 . . ? H37A_1 C371_1 H37B_1 108.3 . . ? C373_1 C372_1 C371_1 114.4(13) . . ? C373_1 C372_1 H37C_1 108.7 . . ? C371_1 C372_1 H37C_1 108.7 . . ? C373_1 C372_1 H37D_1 108.7 . . ? C371_1 C372_1 H37D_1 108.7 . . ? H37C_1 C372_1 H37D_1 107.6 . . ? C374_1 C373_1 C372_1 112.5(14) . . ? C374_1 C373_1 H37E_1 109.1 . . ? C372_1 C373_1 H37E_1 109.1 . . ? C374_1 C373_1 H37F_1 109.1 . . ? C372_1 C373_1 H37F_1 109.1 . . ? H37E_1 C373_1 H37F_1 107.8 . . ? C375_1 C374_1 C373_1 116.6(17) . . ? C375_1 C374_1 H37G_1 108.2 . . ? C373_1 C374_1 H37G_1 108.2 . . ? C375_1 C374_1 H37H_1 108.2 . . ? C373_1 C374_1 H37H_1 108.2 . . ? H37G_1 C374_1 H37H_1 107.3 . . ? C376_1 C375_1 C374_1 111.8(16) . . ? C376_1 C375_1 H37I_1 109.3 . . ? C374_1 C375_1 H37I_1 109.3 . . ? C376_1 C375_1 H37J_1 109.3 . . ? C374_1 C375_1 H37J_1 109.3 . . ? H37I_1 C375_1 H37J_1 107.9 . . ? C375_1 C376_1 H37K_1 109.5 . . ? C375_1 C376_1 H37L_1 109.5 . . ? H37K_1 C376_1 H37L_1 109.5 . . ? C375_1 C376_1 H37M_1 109.5 . . ? H37K_1 C376_1 H37M_1 109.5 . . ? H37L_1 C376_1 H37M_1 109.5 . . ? C37_1 C38_1 C33_1 123.9(16) . . ? C37_1 C38_1 C39_1 130.5(15) . . ? C33_1 C38_1 C39_1 105.3(14) . . ? N401_1 C39_1 N31_1 122.2(15) . . ? N401_1 C39_1 C38_1 126.2(14) . . ? N31_1 C39_1 C38_1 110.6(14) . . ? C2_1 N401_1 C39_1 128.1(14) . . ? N21_2 Zn2_2 N11_2 91.5(6) . . ? N21_2 Zn2_2 N31_2 89.5(7) . . ? N11_2 Zn2_2 N31_2 163.8(4) . . ? N21_2 Zn2_2 N1_2 164.6(4) . . ? N11_2 Zn2_2 N1_2 87.8(7) . . ? N31_2 Zn2_2 N1_2 87.0(8) . . ? N21_2 Zn2_2 N54_1 103.7(4) . . ? N11_2 Zn2_2 N54_1 99.6(4) . . ? N31_2 Zn2_2 N54_1 95.9(4) . . ? N1_2 Zn2_2 N54_1 91.5(4) . . ? C9_2 N1_2 C2_2 111.7(17) . . ? C9_2 N1_2 Zn2_2 124.1(14) . . ? C2_2 N1_2 Zn2_2 121.8(15) . . ? N402_2 C2_2 N1_2 131(2) . . ? N402_2 C2_2 C3_2 123(2) . . ? N1_2 C2_2 C3_2 105.9(18) . . ? C8_2 C3_2 C4_2 119(2) . . ? C8_2 C3_2 C2_2 108.2(18) . . ? C4_2 C3_2 C2_2 133(2) . . ? C5_2 C4_2 O41_2 115.5(18) . . ? C5_2 C4_2 C3_2 121.1(19) . . ? O41_2 C4_2 C3_2 123.3(19) . . ? C4_2 O41_2 C42_2 110.6(11) . . ? O41_2 C42_2 C43_2 106.0(12) . . ? O41_2 C42_2 H42A_2 110.5 . . ? C43_2 C42_2 H42A_2 110.5 . . ? O41_2 C42_2 H42B_2 110.5 . . ? C43_2 C42_2 H42B_2 110.5 . . ? H42A_2 C42_2 H42B_2 108.7 . . ? C44_2 C43_2 C42_2 112.1(15) . . ? C44_2 C43_2 H43A_2 109.2 . . ? C42_2 C43_2 H43A_2 109.2 . . ? C44_2 C43_2 H43B_2 109.2 . . ? C42_2 C43_2 H43B_2 109.2 . . ? H43A_2 C43_2 H43B_2 107.9 . . ? C45_2 C44_2 C43_2 112.9(15) . . ? C45_2 C44_2 H44A_2 109.0 . . ? C43_2 C44_2 H44A_2 109.0 . . ? C45_2 C44_2 H44B_2 109.0 . . ? C43_2 C44_2 H44B_2 109.0 . . ? H44A_2 C44_2 H44B_2 107.8 . . ? C44_2 C45_2 H45A_2 109.5 . . ? C44_2 C45_2 H45B_2 109.5 . . ? H45A_2 C45_2 H45B_2 109.5 . . ? C44_2 C45_2 H45C_2 109.5 . . ? H45A_2 C45_2 H45C_2 109.5 . . ? H45B_2 C45_2 H45C_2 109.5 . . ? C4_2 C5_2 C6_2 118.2(17) . . ? C4_2 C5_2 C51_2 119.9(17) . . ? C6_2 C5_2 C51_2 121.9(19) . . ? C52_2 C51_2 C56_2 115.5(18) . . ? C52_2 C51_2 C5_2 123.3(15) . . ? C56_2 C51_2 C5_2 121.0(16) . . ? C51_2 C52_2 C53_2 123.1(16) . . ? C51_2 C52_2 H52_2 118.5 . . ? C53_2 C52_2 H52_2 118.5 . . ? N54_2 C53_2 C52_2 120.6(15) . . ? N54_2 C53_2 H53_2 119.7 . . ? C52_2 C53_2 H53_2 119.7 . . ? C55_2 N54_2 C53_2 117.7(15) . . ? C55_2 N54_2 Zn3_3 121.1(12) . . ? C53_2 N54_2 Zn3_3 120.9(11) . . ? N54_2 C55_2 C56_2 123.3(15) . . ? N54_2 C55_2 H55_2 118.4 . . ? C56_2 C55_2 H55_2 118.4 . . ? C51_2 C56_2 C55_2 119.6(16) . . ? C51_2 C56_2 H56_2 120.2 . . ? C55_2 C56_2 H56_2 120.2 . . ? C7_2 C6_2 C61_2 121.9(19) . . ? C7_2 C6_2 C5_2 118.3(17) . . ? C61_2 C6_2 C5_2 120(2) . . ? C66_2 C61_2 C62_2 112(2) . . ? C66_2 C61_2 C6_2 129.6(19) . . ? C62_2 C61_2 C6_2 118.6(19) . . ? C61_2 C62_2 C63_2 119.5(19) . . ? C61_2 C62_2 H62_2 120.3 . . ? C63_2 C62_2 H62_2 120.3 . . ? N64_2 C63_2 C62_2 122(2) . . ? N64_2 C63_2 H63_2 119.2 . . ? C62_2 C63_2 H63_2 119.2 . . ? C65_2 N64_2 C63_2 116(2) . . ? N64_2 C65_2 C66_2 126(2) . . ? N64_2 C65_2 H65_2 117.1 . . ? C66_2 C65_2 H65_2 117.1 . . ? C61_2 C66_2 C65_2 125(2) . . ? C61_2 C66_2 H66_2 117.5 . . ? C65_2 C66_2 H66_2 117.5 . . ? C8_2 C7_2 C6_2 122.7(18) . . ? C8_2 C7_2 O71_2 122(2) . . ? C6_2 C7_2 O71_2 115.3(19) . . ? C7_2 O71_2 C72_2 112.5(14) . . ? O71_2 C72_2 C73_2 110(2) . . ? O71_2 C72_2 H72A_2 109.7 . . ? C73_2 C72_2 H72A_2 109.7 . . ? O71_2 C72_2 H72B_2 109.7 . . ? C73_2 C72_2 H72B_2 109.7 . . ? H72A_2 C72_2 H72B_2 108.2 . . ? C74_2 C73_2 C72_2 125(4) . . ? C74_2 C73_2 H73A_2 106.0 . . ? C72_2 C73_2 H73A_2 106.0 . . ? C74_2 C73_2 H73B_2 106.0 . . ? C72_2 C73_2 H73B_2 106.0 . . ? H73A_2 C73_2 H73B_2 106.3 . . ? C73_2 C74_2 C75_2 109(4) . . ? C73_2 C74_2 H74A_2 109.9 . . ? C75_2 C74_2 H74A_2 109.9 . . ? C73_2 C74_2 H74B_2 109.9 . . ? C75_2 C74_2 H74B_2 109.9 . . ? H74A_2 C74_2 H74B_2 108.3 . . ? C74_2 C75_2 H75A_2 109.5 . . ? C74_2 C75_2 H75B_2 109.5 . . ? H75A_2 C75_2 H75B_2 109.5 . . ? C74_2 C75_2 H75C_2 109.5 . . ? H75A_2 C75_2 H75C_2 109.5 . . ? H75B_2 C75_2 H75C_2 109.5 . . ? C7_2 C8_2 C3_2 120(2) . . ? C7_2 C8_2 C9_2 134(2) . . ? C3_2 C8_2 C9_2 105.6(18) . . ? N1_2 C9_2 N10_2 125.7(19) . . ? N1_2 C9_2 C8_2 108.4(17) . . ? N10_2 C9_2 C8_2 125.9(19) . . ? C12_2 N10_2 C9_2 122.3(16) . . ? C12_2 N11_2 C19_2 111.7(17) . . ? C12_2 N11_2 Zn2_2 125.9(14) . . ? C19_2 N11_2 Zn2_2 122.3(13) . . ? N11_2 C12_2 N10_2 130.9(19) . . ? N11_2 C12_2 C13_2 108.8(18) . . ? N10_2 C12_2 C13_2 119.9(19) . . ? C18_2 C13_2 C14_2 123(2) . . ? C18_2 C13_2 C12_2 106.3(18) . . ? C14_2 C13_2 C12_2 131(2) . . ? C13_2 C14_2 C15_2 115(2) . . ? C13_2 C14_2 C141_2 126(2) . . ? C15_2 C14_2 C141_2 119(2) . . ? C14_2 C141_2 C142_2 115.6(16) . . ? C14_2 C141_2 H14A_2 108.4 . . ? C142_2 C141_2 H14A_2 108.4 . . ? C14_2 C141_2 H14B_2 108.4 . . ? C142_2 C141_2 H14B_2 108.4 . . ? H14A_2 C141_2 H14B_2 107.4 . . ? C143_2 C142_2 C141_2 114.9(17) . . ? C143_2 C142_2 H14C_2 108.5 . . ? C141_2 C142_2 H14C_2 108.5 . . ? C143_2 C142_2 H14D_2 108.5 . . ? C141_2 C142_2 H14D_2 108.5 . . ? H14C_2 C142_2 H14D_2 107.5 . . ? C144_2 C143_2 C142_2 113(2) . . ? C144_2 C143_2 H14E_2 109.0 . . ? C142_2 C143_2 H14E_2 109.0 . . ? C144_2 C143_2 H14F_2 109.0 . . ? C142_2 C143_2 H14F_2 109.0 . . ? H14E_2 C143_2 H14F_2 107.8 . . ? C143_2 C144_2 C145_2 112(2) . . ? C143_2 C144_2 H14G_2 109.1 . . ? C145_2 C144_2 H14G_2 109.1 . . ? C143_2 C144_2 H14H_2 109.1 . . ? C145_2 C144_2 H14H_2 109.1 . . ? H14G_2 C144_2 H14H_2 107.9 . . ? C146_2 C145_2 C144_2 111(2) . . ? C146_2 C145_2 H14I_2 109.4 . . ? C144_2 C145_2 H14I_2 109.4 . . ? C146_2 C145_2 H14J_2 109.4 . . ? C144_2 C145_2 H14J_2 109.4 . . ? H14I_2 C145_2 H14J_2 108.0 . . ? C145_2 C146_2 H14K_2 109.5 . . ? C145_2 C146_2 H14L_2 109.5 . . ? H14K_2 C146_2 H14L_2 109.5 . . ? C145_2 C146_2 H14M_2 109.5 . . ? H14K_2 C146_2 H14M_2 109.5 . . ? H14L_2 C146_2 H14M_2 109.5 . . ? C16_2 C15_2 C14_2 118(2) . . ? C16_2 C15_2 H15_2 121.2 . . ? C14_2 C15_2 H15_2 121.2 . . ? C15_2 C16_2 C17_2 129(2) . . ? C15_2 C16_2 H16_2 115.3 . . ? C17_2 C16_2 H16_2 115.3 . . ? C16_2 C17_2 C18_2 110.0(19) . . ? C16_2 C17_2 C171_2 121(2) . . ? C18_2 C17_2 C171_2 129(2) . . ? C17_2 C171_2 C172_2 121.4(19) . . ? C17_2 C171_2 H17A_2 107.0 . . ? C172_2 C171_2 H17A_2 107.0 . . ? C17_2 C171_2 H17B_2 107.0 . . ? C172_2 C171_2 H17B_2 107.0 . . ? H17A_2 C171_2 H17B_2 106.7 . . ? C173_2 C172_2 C171_2 115.6(19) . . ? C173_2 C172_2 H17C_2 108.4 . . ? C171_2 C172_2 H17C_2 108.4 . . ? C173_2 C172_2 H17D_2 108.4 . . ? C171_2 C172_2 H17D_2 108.4 . . ? H17C_2 C172_2 H17D_2 107.4 . . ? C174_2 C173_2 C172_2 111(2) . . ? C174_2 C173_2 H17E_2 109.4 . . ? C172_2 C173_2 H17E_2 109.4 . . ? C174_2 C173_2 H17F_2 109.4 . . ? C172_2 C173_2 H17F_2 109.4 . . ? H17E_2 C173_2 H17F_2 108.0 . . ? C173_2 C174_2 C175_2 100(2) . . ? C173_2 C174_2 C176_2 129(3) . . ? C175_2 C174_2 C176_2 32(2) . . ? C176_2 C175_2 C174_2 84(5) . . ? C176_2 C175_2 H17I_2 114.7 . . ? C174_2 C175_2 H17I_2 114.7 . . ? C176_2 C175_2 H17J_2 114.7 . . ? C174_2 C175_2 H17J_2 114.7 . . ? H17I_2 C175_2 H17J_2 111.8 . . ? C175_2 C176_2 C174_2 64(5) . . ? C175_2 C176_2 H17K_2 109.5 . . ? C174_2 C176_2 H17K_2 172.0 . . ? C175_2 C176_2 H17L_2 109.5 . . ? C174_2 C176_2 H17L_2 70.4 . . ? H17K_2 C176_2 H17L_2 109.5 . . ? C175_2 C176_2 H17M_2 109.5 . . ? C174_2 C176_2 H17M_2 77.7 . . ? H17K_2 C176_2 H17M_2 109.5 . . ? H17L_2 C176_2 H17M_2 109.5 . . ? C13_2 C18_2 C17_2 125.0(19) . . ? C13_2 C18_2 C19_2 107.8(18) . . ? C17_2 C18_2 C19_2 127(2) . . ? N20_2 C19_2 N11_2 128.0(18) . . ? N20_2 C19_2 C18_2 126.5(19) . . ? N11_2 C19_2 C18_2 105.4(18) . . ? C19_2 N20_2 C22_2 124.9(16) . . ? C22_2 N21_2 C29_2 108.9(17) . . ? C22_2 N21_2 Zn2_2 127.7(13) . . ? C29_2 N21_2 Zn2_2 123.3(14) . . ? N21_2 C22_2 N20_2 124.3(18) . . ? N21_2 C22_2 C23_2 113.4(18) . . ? N20_2 C22_2 C23_2 122.0(18) . . ? C28_2 C23_2 C22_2 105(2) . . ? C28_2 C23_2 C24_2 121(2) . . ? C22_2 C23_2 C24_2 134(2) . . ? C25_2 C24_2 C23_2 113(2) . . ? C25_2 C24_2 C241_2 126(2) . . ? C23_2 C24_2 C241_2 120(2) . . ? C24_2 C241_2 C242_2 110.0(14) . . ? C24_2 C241_2 H24A_2 109.7 . . ? C242_2 C241_2 H24A_2 109.7 . . ? C24_2 C241_2 H24B_2 109.7 . . ? C242_2 C241_2 H24B_2 109.7 . . ? H24A_2 C241_2 H24B_2 108.2 . . ? C241_2 C242_2 C243_2 119.3(18) . . ? C241_2 C242_2 H24C_2 107.5 . . ? C243_2 C242_2 H24C_2 107.5 . . ? C241_2 C242_2 H24D_2 107.5 . . ? C243_2 C242_2 H24D_2 107.5 . . ? H24C_2 C242_2 H24D_2 107.0 . . ? C244_2 C243_2 C242_2 114.6(19) . . ? C244_2 C243_2 H24E_2 108.6 . . ? C242_2 C243_2 H24E_2 108.6 . . ? C244_2 C243_2 H24F_2 108.6 . . ? C242_2 C243_2 H24F_2 108.6 . . ? H24E_2 C243_2 H24F_2 107.6 . . ? C245_2 C244_2 C243_2 113(2) . . ? C245_2 C244_2 H24G_2 109.0 . . ? C243_2 C244_2 H24G_2 109.0 . . ? C245_2 C244_2 H24H_2 109.0 . . ? C243_2 C244_2 H24H_2 109.0 . . ? H24G_2 C244_2 H24H_2 107.8 . . ? C246_2 C245_2 C244_2 117(2) . . ? C246_2 C245_2 H24I_2 108.1 . . ? C244_2 C245_2 H24I_2 108.1 . . ? C246_2 C245_2 H24J_2 108.1 . . ? C244_2 C245_2 H24J_2 108.1 . . ? H24I_2 C245_2 H24J_2 107.3 . . ? C245_2 C246_2 H24K_2 109.5 . . ? C245_2 C246_2 H24L_2 109.5 . . ? H24K_2 C246_2 H24L_2 109.5 . . ? C245_2 C246_2 H24M_2 109.5 . . ? H24K_2 C246_2 H24M_2 109.5 . . ? H24L_2 C246_2 H24M_2 109.5 . . ? C24_2 C25_2 C26_2 125(2) . . ? C24_2 C25_2 H25_2 117.4 . . ? C26_2 C25_2 H25_2 117.4 . . ? C25_2 C26_2 C27_2 125(2) . . ? C25_2 C26_2 H26_2 117.6 . . ? C27_2 C26_2 H26_2 117.6 . . ? C26_2 C27_2 C271_2 124(2) . . ? C26_2 C27_2 C28_2 112(2) . . ? C271_2 C27_2 C28_2 122(2) . . ? C27_2 C271_2 C272_2 116.4(18) . . ? C27_2 C271_2 H27A_2 108.2 . . ? C272_2 C271_2 H27A_2 108.2 . . ? C27_2 C271_2 H27B_2 108.2 . . ? C272_2 C271_2 H27B_2 108.2 . . ? H27A_2 C271_2 H27B_2 107.3 . . ? C271_2 C272_2 C273_2 112.7(18) . . ? C271_2 C272_2 H27C_2 109.1 . . ? C273_2 C272_2 H27C_2 109.1 . . ? C271_2 C272_2 H27D_2 109.1 . . ? C273_2 C272_2 H27D_2 109.1 . . ? H27C_2 C272_2 H27D_2 107.8 . . ? C274_2 C273_2 C272_2 114(2) . . ? C274_2 C273_2 H27E_2 108.6 . . ? C272_2 C273_2 H27E_2 108.6 . . ? C274_2 C273_2 H27F_2 108.6 . . ? C272_2 C273_2 H27F_2 108.6 . . ? H27E_2 C273_2 H27F_2 107.6 . . ? C273_2 C274_2 C275_2 116(2) . . ? C273_2 C274_2 H27G_2 108.3 . . ? C275_2 C274_2 H27G_2 108.3 . . ? C273_2 C274_2 H27H_2 108.3 . . ? C275_2 C274_2 H27H_2 108.3 . . ? H27G_2 C274_2 H27H_2 107.4 . . ? C276_2 C275_2 C274_2 119(4) . . ? C276_2 C275_2 H27I_2 107.5 . . ? C274_2 C275_2 H27I_2 107.5 . . ? C276_2 C275_2 H27J_2 107.5 . . ? C274_2 C275_2 H27J_2 107.5 . . ? H27I_2 C275_2 H27J_2 107.0 . . ? C275_2 C276_2 H27K_2 109.5 . . ? C275_2 C276_2 H27L_2 109.5 . . ? H27K_2 C276_2 H27L_2 109.5 . . ? C275_2 C276_2 H27M_2 109.5 . . ? H27K_2 C276_2 H27M_2 109.5 . . ? H27L_2 C276_2 H27M_2 109.5 . . ? C23_2 C28_2 C27_2 124(2) . . ? C23_2 C28_2 C29_2 108(2) . . ? C27_2 C28_2 C29_2 128(2) . . ? N30_2 C29_2 N21_2 129(2) . . ? N30_2 C29_2 C28_2 126(2) . . ? N21_2 C29_2 C28_2 105(2) . . ? C32_2 N30_2 C29_2 124(2) . . ? C39_2 N31_2 C32_2 108(2) . . ? C39_2 N31_2 Zn2_2 125.4(16) . . ? C32_2 N31_2 Zn2_2 124.4(18) . . ? N30_2 C32_2 N31_2 128(3) . . ? N30_2 C32_2 C33_2 118(3) . . ? N31_2 C32_2 C33_2 115(2) . . ? C34_2 C33_2 C38_2 128(2) . . ? C34_2 C33_2 C32_2 134(3) . . ? C38_2 C33_2 C32_2 98(2) . . ? C33_2 C34_2 C35_2 112(2) . . ? C33_2 C34_2 C341_2 126(2) . . ? C35_2 C34_2 C341_2 122(2) . . ? C842_2 C341_2 C34_2 143(4) . . ? C842_2 C341_2 C342_2 40(3) . . ? C34_2 C341_2 C342_2 106(2) . . ? C843_2 C342_2 C842_2 105(6) . . ? C843_2 C342_2 C343_2 61(3) . . ? C842_2 C342_2 C343_2 52(4) . . ? C843_2 C342_2 C341_2 113(4) . . ? C842_2 C342_2 C341_2 58(4) . . ? C343_2 C342_2 C341_2 101(3) . . ? C342_2 C842_2 C343_2 86(5) . . ? C342_2 C842_2 C341_2 82(5) . . ? C343_2 C842_2 C341_2 139(5) . . ? C342_2 C842_2 C843_2 37(3) . . ? C343_2 C842_2 C843_2 56(3) . . ? C341_2 C842_2 C843_2 94(4) . . ? C842_2 C343_2 C843_2 76(4) . . ? C842_2 C343_2 C342_2 41(3) . . ? C843_2 C343_2 C342_2 40(2) . . ? C842_2 C343_2 C344_2 137(5) . . ? C843_2 C343_2 C344_2 88(3) . . ? C342_2 C343_2 C344_2 105(3) . . ? C842_2 C343_2 C844_2 137(5) . . ? C843_2 C343_2 C844_2 70(3) . . ? C342_2 C343_2 C844_2 97(3) . . ? C344_2 C343_2 C844_2 23(2) . . ? C342_2 C843_2 C343_2 79(4) . . ? C342_2 C843_2 C842_2 37(3) . . ? C343_2 C843_2 C842_2 48(3) . . ? C342_2 C843_2 C844_2 118(5) . . ? C343_2 C843_2 C844_2 64(3) . . ? C842_2 C843_2 C844_2 108(4) . . ? C844_2 C344_2 C343_2 83(8) . . ? C844_2 C344_2 C345_2 25(7) . . ? C343_2 C344_2 C345_2 107(3) . . ? C344_2 C844_2 C345_2 141(10) . . ? C344_2 C844_2 C343_2 74(8) . . ? C345_2 C844_2 C343_2 142(5) . . ? C344_2 C844_2 C843_2 111(9) . . ? C345_2 C844_2 C843_2 107(5) . . ? C343_2 C844_2 C843_2 46(2) . . ? C844_2 C345_2 C346_2 118(4) . . ? C844_2 C345_2 C344_2 14(4) . . ? C346_2 C345_2 C344_2 104.2(19) . . ? C34_2 C35_2 C36_2 123(2) . . ? C34_2 C35_2 H35_2 118.3 . . ? C36_2 C35_2 H35_2 118.3 . . ? C37_2 C36_2 C35_2 124(2) . . ? C37_2 C36_2 H36_2 117.9 . . ? C35_2 C36_2 H36_2 117.9 . . ? C36_2 C37_2 C38_2 115(2) . . ? C36_2 C37_2 C371_2 121(2) . . ? C38_2 C37_2 C371_2 124(2) . . ? C37_2 C371_2 C372_2 108.6(15) . . ? C37_2 C371_2 H37A_2 110.0 . . ? C372_2 C371_2 H37A_2 110.0 . . ? C37_2 C371_2 H37B_2 110.0 . . ? C372_2 C371_2 H37B_2 110.0 . . ? H37A_2 C371_2 H37B_2 108.4 . . ? C373_2 C372_2 C371_2 117(2) . . ? C373_2 C372_2 H37C_2 108.1 . . ? C371_2 C372_2 H37C_2 108.1 . . ? C373_2 C372_2 H37D_2 108.1 . . ? C371_2 C372_2 H37D_2 108.1 . . ? H37C_2 C372_2 H37D_2 107.3 . . ? C374_2 C373_2 C372_2 120(3) . . ? C374_2 C373_2 H37E_2 107.4 . . ? C372_2 C373_2 H37E_2 107.4 . . ? C374_2 C373_2 H37F_2 107.4 . . ? C372_2 C373_2 H37F_2 107.4 . . ? H37E_2 C373_2 H37F_2 106.9 . . ? C373_2 C374_2 C375_2 127(3) . . ? C373_2 C374_2 H37G_2 105.5 . . ? C375_2 C374_2 H37G_2 105.5 . . ? C373_2 C374_2 H37H_2 105.5 . . ? C375_2 C374_2 H37H_2 105.5 . . ? H37G_2 C374_2 H37H_2 106.1 . . ? C376_2 C375_2 C374_2 103(3) . . ? C376_2 C375_2 H37I_2 111.2 . . ? C374_2 C375_2 H37I_2 111.2 . . ? C376_2 C375_2 H37J_2 111.2 . . ? C374_2 C375_2 H37J_2 111.2 . . ? H37I_2 C375_2 H37J_2 109.1 . . ? C375_2 C376_2 H37K_2 109.5 . . ? C375_2 C376_2 H37L_2 109.5 . . ? H37K_2 C376_2 H37L_2 109.5 . . ? C375_2 C376_2 H37M_2 109.5 . . ? H37K_2 C376_2 H37M_2 109.5 . . ? H37L_2 C376_2 H37M_2 109.5 . . ? C37_2 C38_2 C33_2 117(2) . . ? C37_2 C38_2 C39_2 131(2) . . ? C33_2 C38_2 C39_2 111(2) . . ? N402_2 C39_2 N31_2 129(2) . . ? N402_2 C39_2 C38_2 122(2) . . ? N31_2 C39_2 C38_2 108(2) . . ? C39_2 N402_2 C2_2 122.0(18) . . ? N21_3 Zn3_3 N11_3 87.0(6) . . ? N21_3 Zn3_3 N31_3 89.3(6) . . ? N11_3 Zn3_3 N31_3 157.9(6) . . ? N21_3 Zn3_3 N1_3 155.0(5) . . ? N11_3 Zn3_3 N1_3 87.3(5) . . ? N31_3 Zn3_3 N1_3 86.9(6) . . ? N21_3 Zn3_3 N54_2 109.5(4) . . ? N11_3 Zn3_3 N54_2 100.7(4) . . ? N31_3 Zn3_3 N54_2 101.1(4) . . ? N1_3 Zn3_3 N54_2 95.5(4) . . ? C9_3 N1_3 C2_3 108.2(12) . . ? C9_3 N1_3 Zn3_3 126.4(10) . . ? C2_3 N1_3 Zn3_3 123.1(11) . . ? N403_3 C2_3 N1_3 127.6(14) . . ? N403_3 C2_3 C3_3 123.7(13) . . ? N1_3 C2_3 C3_3 107.7(15) . . ? C8_3 C3_3 C4_3 119.3(14) . . ? C8_3 C3_3 C2_3 109.1(13) . . ? C4_3 C3_3 C2_3 130.8(15) . . ? O41_3 C4_3 C3_3 124.0(14) . . ? O41_3 C4_3 C5_3 117.8(13) . . ? C3_3 C4_3 C5_3 118.0(15) . . ? C4_3 O41_3 C42_3 111.7(12) . . ? C93_3 C42_3 O41_3 115(3) . . ? C93_3 C42_3 C43_3 48(3) . . ? O41_3 C42_3 C43_3 110.1(14) . . ? C93_3 C43_3 C42_3 60(4) . . ? C93_3 C43_3 C44_3 81(4) . . ? C42_3 C43_3 C44_3 118(2) . . ? C93_3 C43_3 C94_3 53(4) . . ? C42_3 C43_3 C94_3 109(2) . . ? C44_3 C43_3 C94_3 33.7(16) . . ? C43_3 C93_3 C94_3 78(5) . . ? C43_3 C93_3 C42_3 71(5) . . ? C94_3 C93_3 C42_3 139(7) . . ? C43_3 C93_3 C44_3 58(4) . . ? C94_3 C93_3 C44_3 29(3) . . ? C42_3 C93_3 C44_3 110(5) . . ? C94_3 C44_3 C45_3 90(4) . . ? C94_3 C44_3 C43_3 76(4) . . ? C45_3 C44_3 C43_3 120(3) . . ? C94_3 C44_3 C93_3 44(4) . . ? C45_3 C44_3 C93_3 128(4) . . ? C43_3 C44_3 C93_3 42(3) . . ? C94_3 C44_3 C95_3 30(4) . . ? C45_3 C44_3 C95_3 66(3) . . ? C43_3 C44_3 C95_3 103(4) . . ? C93_3 C44_3 C95_3 73(4) . . ? C44_3 C94_3 C95_3 128(7) . . ? C44_3 C94_3 C93_3 107(6) . . ? C95_3 C94_3 C93_3 125(8) . . ? C44_3 C94_3 C43_3 70(4) . . ? C95_3 C94_3 C43_3 153(6) . . ? C93_3 C94_3 C43_3 48(4) . . ? C44_3 C94_3 C45_3 58(4) . . ? C95_3 C94_3 C45_3 77(6) . . ? C93_3 C94_3 C45_3 151(5) . . ? C43_3 C94_3 C45_3 103(3) . . ? C44_3 C45_3 C94_3 32.2(19) . . ? C44_3 C45_3 C95_3 68(4) . . ? C94_3 C45_3 C95_3 38(3) . . ? C94_3 C95_3 C45_3 65(6) . . ? C94_3 C95_3 C44_3 23(4) . . ? C45_3 C95_3 C44_3 46(3) . . ? C6_3 C5_3 C4_3 118.5(14) . . ? C6_3 C5_3 C51_3 123.9(14) . . ? C4_3 C5_3 C51_3 116.5(14) . . ? C52_3 C51_3 C56_3 120.1(14) . . ? C52_3 C51_3 C5_3 124.0(16) . . ? C56_3 C51_3 C5_3 115.6(15) . . ? C51_3 C52_3 C53_3 120.2(15) . . ? C51_3 C52_3 H52_3 119.9 . . ? C53_3 C52_3 H52_3 119.9 . . ? N54_3 C53_3 C52_3 122.6(15) . . ? N54_3 C53_3 H53_3 118.7 . . ? C52_3 C53_3 H53_3 118.7 . . ? C55_3 N54_3 C53_3 115.4(13) . . ? C55_3 N54_3 Zn4_4 124.3(11) . . ? C53_3 N54_3 Zn4_4 119.4(11) . . ? N54_3 C55_3 C56_3 126.6(15) . . ? N54_3 C55_3 H55_3 116.7 . . ? C56_3 C55_3 H55_3 116.7 . . ? C55_3 C56_3 C51_3 114.6(15) . . ? C55_3 C56_3 H56_3 122.7 . . ? C51_3 C56_3 H56_3 122.7 . . ? C5_3 C6_3 C7_3 122.2(15) . . ? C5_3 C6_3 C61_3 119.9(15) . . ? C7_3 C6_3 C61_3 117.9(15) . . ? C66_3 C61_3 C62_3 117.2(16) . . ? C66_3 C61_3 C6_3 123.5(14) . . ? C62_3 C61_3 C6_3 119.2(18) . . ? C63_3 C62_3 C61_3 119.6(18) . . ? C63_3 C62_3 H62_3 120.2 . . ? C61_3 C62_3 H62_3 120.2 . . ? N64_3 C63_3 C62_3 122.7(18) . . ? N64_3 C63_3 H63_3 118.6 . . ? C62_3 C63_3 H63_3 118.6 . . ? C63_3 N64_3 C65_3 117.9(16) . . ? N64_3 C65_3 C66_3 122.2(19) . . ? N64_3 C65_3 H65_3 118.9 . . ? C66_3 C65_3 H65_3 118.9 . . ? C61_3 C66_3 C65_3 120.2(16) . . ? C61_3 C66_3 H66_3 119.9 . . ? C65_3 C66_3 H66_3 119.9 . . ? O71_3 C7_3 C8_3 125.2(13) . . ? O71_3 C7_3 C6_3 118.3(14) . . ? C8_3 C7_3 C6_3 116.5(16) . . ? C7_3 O71_3 C72_3 110.4(13) . . ? O71_3 C72_3 C73_3 110.1(16) . . ? O71_3 C72_3 H72A_3 109.6 . . ? C73_3 C72_3 H72A_3 109.6 . . ? O71_3 C72_3 H72B_3 109.6 . . ? C73_3 C72_3 H72B_3 109.6 . . ? H72A_3 C72_3 H72B_3 108.2 . . ? C72_3 C73_3 C74_3 109.9(18) . . ? C72_3 C73_3 H73A_3 109.7 . . ? C74_3 C73_3 H73A_3 109.7 . . ? C72_3 C73_3 H73B_3 109.7 . . ? C74_3 C73_3 H73B_3 109.7 . . ? H73A_3 C73_3 H73B_3 108.2 . . ? C75_3 C74_3 C73_3 111(2) . . ? C75_3 C74_3 H74A_3 109.5 . . ? C73_3 C74_3 H74A_3 109.5 . . ? C75_3 C74_3 H74B_3 109.5 . . ? C73_3 C74_3 H74B_3 109.5 . . ? H74A_3 C74_3 H74B_3 108.1 . . ? C74_3 C75_3 H75A_3 109.5 . . ? C74_3 C75_3 H75B_3 109.5 . . ? H75A_3 C75_3 H75B_3 109.5 . . ? C74_3 C75_3 H75C_3 109.5 . . ? H75A_3 C75_3 H75C_3 109.5 . . ? H75B_3 C75_3 H75C_3 109.5 . . ? C3_3 C8_3 C7_3 123.3(14) . . ? C3_3 C8_3 C9_3 103.5(14) . . ? C7_3 C8_3 C9_3 132.3(16) . . ? N1_3 C9_3 N10_3 126.5(14) . . ? N1_3 C9_3 C8_3 111.5(14) . . ? N10_3 C9_3 C8_3 122.0(16) . . ? C9_3 N10_3 C12_3 123.3(15) . . ? C12_3 N11_3 C19_3 108.0(13) . . ? C12_3 N11_3 Zn3_3 125.0(10) . . ? C19_3 N11_3 Zn3_3 124.1(11) . . ? N11_3 C12_3 N10_3 126.3(16) . . ? N11_3 C12_3 C13_3 110.7(13) . . ? N10_3 C12_3 C13_3 122.0(17) . . ? C14_3 C13_3 C18_3 124.1(15) . . ? C14_3 C13_3 C12_3 131.4(15) . . ? C18_3 C13_3 C12_3 104.5(15) . . ? C13_3 C14_3 C15_3 116.8(13) . . ? C13_3 C14_3 C141_3 129.1(17) . . ? C15_3 C14_3 C141_3 114.1(18) . . ? C14_3 C141_3 C142_3 114.5(16) . . ? C14_3 C141_3 H14A_3 108.6 . . ? C142_3 C141_3 H14A_3 108.6 . . ? C14_3 C141_3 H14B_3 108.6 . . ? C142_3 C141_3 H14B_3 108.6 . . ? H14A_3 C141_3 H14B_3 107.6 . . ? C141_3 C142_3 C143_3 118.8(17) . . ? C141_3 C142_3 H14C_3 107.6 . . ? C143_3 C142_3 H14C_3 107.6 . . ? C141_3 C142_3 H14D_3 107.6 . . ? C143_3 C142_3 H14D_3 107.6 . . ? H14C_3 C142_3 H14D_3 107.0 . . ? C142_3 C143_3 C144_3 113.8(17) . . ? C142_3 C143_3 H14E_3 108.8 . . ? C144_3 C143_3 H14E_3 108.8 . . ? C142_3 C143_3 H14F_3 108.8 . . ? C144_3 C143_3 H14F_3 108.8 . . ? H14E_3 C143_3 H14F_3 107.7 . . ? C145_3 C144_3 C143_3 114.0(17) . . ? C145_3 C144_3 H14G_3 108.8 . . ? C143_3 C144_3 H14G_3 108.8 . . ? C145_3 C144_3 H14H_3 108.8 . . ? C143_3 C144_3 H14H_3 108.8 . . ? H14G_3 C144_3 H14H_3 107.7 . . ? C144_3 C145_3 C146_3 112.4(19) . . ? C144_3 C145_3 H14I_3 109.1 . . ? C146_3 C145_3 H14I_3 109.1 . . ? C144_3 C145_3 H14J_3 109.1 . . ? C146_3 C145_3 H14J_3 109.1 . . ? H14I_3 C145_3 H14J_3 107.8 . . ? C145_3 C146_3 H14K_3 109.5 . . ? C145_3 C146_3 H14L_3 109.5 . . ? H14K_3 C146_3 H14L_3 109.5 . . ? C145_3 C146_3 H14M_3 109.5 . . ? H14K_3 C146_3 H14M_3 109.5 . . ? H14L_3 C146_3 H14M_3 109.5 . . ? C14_3 C15_3 C16_3 120.6(17) . . ? C14_3 C15_3 H15_3 119.7 . . ? C16_3 C15_3 H15_3 119.7 . . ? C17_3 C16_3 C15_3 121.2(15) . . ? C17_3 C16_3 H16_3 119.4 . . ? C15_3 C16_3 H16_3 119.4 . . ? C18_3 C17_3 C16_3 116.4(14) . . ? C18_3 C17_3 C171_3 122.4(17) . . ? C16_3 C17_3 C171_3 121.1(14) . . ? C172_3 C171_3 C17_3 114.8(15) . . ? C172_3 C171_3 H17A_3 108.6 . . ? C17_3 C171_3 H17A_3 108.6 . . ? C172_3 C171_3 H17B_3 108.6 . . ? C17_3 C171_3 H17B_3 108.6 . . ? H17A_3 C171_3 H17B_3 107.5 . . ? C171_3 C172_3 C173_3 109.6(14) . . ? C171_3 C172_3 H17C_3 109.8 . . ? C173_3 C172_3 H17C_3 109.8 . . ? C171_3 C172_3 H17D_3 109.8 . . ? C173_3 C172_3 H17D_3 109.8 . . ? H17C_3 C172_3 H17D_3 108.2 . . ? C172_3 C173_3 C174_3 113.4(15) . . ? C172_3 C173_3 H17E_3 108.9 . . ? C174_3 C173_3 H17E_3 108.9 . . ? C172_3 C173_3 H17F_3 108.9 . . ? C174_3 C173_3 H17F_3 108.9 . . ? H17E_3 C173_3 H17F_3 107.7 . . ? C175_3 C174_3 C173_3 110.2(15) . . ? C175_3 C174_3 H17G_3 109.6 . . ? C173_3 C174_3 H17G_3 109.6 . . ? C175_3 C174_3 H17H_3 109.6 . . ? C173_3 C174_3 H17H_3 109.6 . . ? H17G_3 C174_3 H17H_3 108.1 . . ? C174_3 C175_3 C176_3 112.6(17) . . ? C174_3 C175_3 H17I_3 109.1 . . ? C176_3 C175_3 H17I_3 109.1 . . ? C174_3 C175_3 H17J_3 109.1 . . ? C176_3 C175_3 H17J_3 109.1 . . ? H17I_3 C175_3 H17J_3 107.8 . . ? C175_3 C176_3 H17K_3 109.5 . . ? C175_3 C176_3 H17L_3 109.5 . . ? H17K_3 C176_3 H17L_3 109.5 . . ? C175_3 C176_3 H17M_3 109.5 . . ? H17K_3 C176_3 H17M_3 109.5 . . ? H17L_3 C176_3 H17M_3 109.5 . . ? C13_3 C18_3 C17_3 120.8(17) . . ? C13_3 C18_3 C19_3 107.9(13) . . ? C17_3 C18_3 C19_3 131.1(15) . . ? N20_3 C19_3 N11_3 126.5(15) . . ? N20_3 C19_3 C18_3 124.3(13) . . ? N11_3 C19_3 C18_3 108.7(13) . . ? C22_3 N20_3 C19_3 124.7(13) . . ? C29_3 N21_3 C22_3 107.7(13) . . ? C29_3 N21_3 Zn3_3 124.5(10) . . ? C22_3 N21_3 Zn3_3 127.2(12) . . ? N20_3 C22_3 N21_3 125.3(15) . . ? N20_3 C22_3 C23_3 123.8(15) . . ? N21_3 C22_3 C23_3 110.9(15) . . ? C28_3 C23_3 C24_3 120.8(15) . . ? C28_3 C23_3 C22_3 108.1(15) . . ? C24_3 C23_3 C22_3 131.0(17) . . ? C25_3 C24_3 C23_3 113.5(15) . . ? C25_3 C24_3 C241_3 121.1(14) . . ? C23_3 C24_3 C241_3 125.4(15) . . ? C24_3 C241_3 C242_3 115.5(15) . . ? C24_3 C241_3 H24A_3 108.4 . . ? C242_3 C241_3 H24A_3 108.4 . . ? C24_3 C241_3 H24B_3 108.4 . . ? C242_3 C241_3 H24B_3 108.4 . . ? H24A_3 C241_3 H24B_3 107.5 . . ? C243_3 C242_3 C241_3 111.6(14) . . ? C243_3 C242_3 H24C_3 109.3 . . ? C241_3 C242_3 H24C_3 109.3 . . ? C243_3 C242_3 H24D_3 109.3 . . ? C241_3 C242_3 H24D_3 109.3 . . ? H24C_3 C242_3 H24D_3 108.0 . . ? C242_3 C243_3 C244_3 114.4(16) . . ? C242_3 C243_3 H24E_3 108.7 . . ? C244_3 C243_3 H24E_3 108.7 . . ? C242_3 C243_3 H24F_3 108.7 . . ? C244_3 C243_3 H24F_3 108.7 . . ? H24E_3 C243_3 H24F_3 107.6 . . ? C245_3 C244_3 C243_3 114.2(17) . . ? C245_3 C244_3 H24G_3 108.7 . . ? C243_3 C244_3 H24G_3 108.7 . . ? C245_3 C244_3 H24H_3 108.7 . . ? C243_3 C244_3 H24H_3 108.7 . . ? H24G_3 C244_3 H24H_3 107.6 . . ? C244_3 C245_3 C246_3 117.3(18) . . ? C244_3 C245_3 H24I_3 108.0 . . ? C246_3 C245_3 H24I_3 108.0 . . ? C244_3 C245_3 H24J_3 108.0 . . ? C246_3 C245_3 H24J_3 108.0 . . ? H24I_3 C245_3 H24J_3 107.2 . . ? C245_3 C246_3 H24K_3 109.5 . . ? C245_3 C246_3 H24L_3 109.5 . . ? H24K_3 C246_3 H24L_3 109.5 . . ? C245_3 C246_3 H24M_3 109.5 . . ? H24K_3 C246_3 H24M_3 109.5 . . ? H24L_3 C246_3 H24M_3 109.5 . . ? C26_3 C25_3 C24_3 123.1(15) . . ? C26_3 C25_3 H25_3 118.5 . . ? C24_3 C25_3 H25_3 118.5 . . ? C27_3 C26_3 C25_3 123.8(15) . . ? C27_3 C26_3 H26_3 118.1 . . ? C25_3 C26_3 H26_3 118.1 . . ? C26_3 C27_3 C28_3 114.6(16) . . ? C26_3 C27_3 C271_3 124.0(16) . . ? C28_3 C27_3 C271_3 121.4(15) . . ? C27_3 C271_3 C272_3 114.9(14) . . ? C27_3 C271_3 H27A_3 108.5 . . ? C272_3 C271_3 H27A_3 108.5 . . ? C27_3 C271_3 H27B_3 108.5 . . ? C272_3 C271_3 H27B_3 108.5 . . ? H27A_3 C271_3 H27B_3 107.5 . . ? C271_3 C272_3 C273_3 112.1(19) . . ? C271_3 C272_3 H27C_3 109.2 . . ? C273_3 C272_3 H27C_3 109.2 . . ? C271_3 C272_3 H27D_3 109.2 . . ? C273_3 C272_3 H27D_3 109.2 . . ? H27C_3 C272_3 H27D_3 107.9 . . ? C274_3 C273_3 C272_3 116.9(19) . . ? C274_3 C273_3 H27E_3 108.1 . . ? C272_3 C273_3 H27E_3 108.1 . . ? C274_3 C273_3 H27F_3 108.1 . . ? C272_3 C273_3 H27F_3 108.1 . . ? H27E_3 C273_3 H27F_3 107.3 . . ? C273_3 C274_3 C275_3 110.4(19) . . ? C273_3 C274_3 H27G_3 109.6 . . ? C275_3 C274_3 H27G_3 109.6 . . ? C273_3 C274_3 H27H_3 109.6 . . ? C275_3 C274_3 H27H_3 109.6 . . ? H27G_3 C274_3 H27H_3 108.1 . . ? C274_3 C275_3 C276_3 108.4(17) . . ? C274_3 C275_3 H27I_3 110.0 . . ? C276_3 C275_3 H27I_3 110.0 . . ? C274_3 C275_3 H27J_3 110.0 . . ? C276_3 C275_3 H27J_3 110.0 . . ? H27I_3 C275_3 H27J_3 108.4 . . ? C275_3 C276_3 H27K_3 109.5 . . ? C275_3 C276_3 H27L_3 109.5 . . ? H27K_3 C276_3 H27L_3 109.5 . . ? C275_3 C276_3 H27M_3 109.5 . . ? H27K_3 C276_3 H27M_3 109.5 . . ? H27L_3 C276_3 H27M_3 109.5 . . ? C27_3 C28_3 C23_3 124.0(14) . . ? C27_3 C28_3 C29_3 133.2(18) . . ? C23_3 C28_3 C29_3 102.9(16) . . ? N30_3 C29_3 N21_3 130.9(14) . . ? N30_3 C29_3 C28_3 118.6(18) . . ? N21_3 C29_3 C28_3 110.5(15) . . ? C29_3 N30_3 C32_3 119.5(15) . . ? C32_3 N31_3 C39_3 108.9(15) . . ? C32_3 N31_3 Zn3_3 123.8(12) . . ? C39_3 N31_3 Zn3_3 126.6(12) . . ? N31_3 C32_3 N30_3 129.2(17) . . ? N31_3 C32_3 C33_3 110.2(14) . . ? N30_3 C32_3 C33_3 119.9(17) . . ? C38_3 C33_3 C34_3 120.1(15) . . ? C38_3 C33_3 C32_3 104.8(16) . . ? C34_3 C33_3 C32_3 134.9(15) . . ? C35_3 C34_3 C33_3 116.4(15) . . ? C35_3 C34_3 C341_3 121.8(18) . . ? C33_3 C34_3 C341_3 121.6(16) . . ? C342_3 C341_3 C34_3 117.0(15) . . ? C342_3 C341_3 H34A_3 108.0 . . ? C34_3 C341_3 H34A_3 108.0 . . ? C342_3 C341_3 H34B_3 108.0 . . ? C34_3 C341_3 H34B_3 108.0 . . ? H34A_3 C341_3 H34B_3 107.3 . . ? C341_3 C342_3 C343_3 113.4(14) . . ? C341_3 C342_3 H34C_3 108.9 . . ? C343_3 C342_3 H34C_3 108.9 . . ? C341_3 C342_3 H34D_3 108.9 . . ? C343_3 C342_3 H34D_3 108.9 . . ? H34C_3 C342_3 H34D_3 107.7 . . ? C342_3 C343_3 C344_3 115.0(16) . . ? C342_3 C343_3 H34E_3 108.5 . . ? C344_3 C343_3 H34E_3 108.5 . . ? C342_3 C343_3 H34F_3 108.5 . . ? C344_3 C343_3 H34F_3 108.5 . . ? H34E_3 C343_3 H34F_3 107.5 . . ? C345_3 C344_3 C343_3 113(2) . . ? C345_3 C344_3 H34G_3 109.0 . . ? C343_3 C344_3 H34G_3 109.0 . . ? C345_3 C344_3 H34H_3 109.0 . . ? C343_3 C344_3 H34H_3 109.0 . . ? H34G_3 C344_3 H34H_3 107.8 . . ? C846_3 C345_3 C344_3 106(3) . . ? C846_3 C345_3 C346_3 132(4) . . ? C344_3 C345_3 C346_3 117(3) . . ? C34_3 C35_3 C36_3 122.9(17) . . ? C34_3 C35_3 H35_3 118.6 . . ? C36_3 C35_3 H35_3 118.6 . . ? C37_3 C36_3 C35_3 122.6(15) . . ? C37_3 C36_3 H36_3 118.7 . . ? C35_3 C36_3 H36_3 118.7 . . ? C36_3 C37_3 C38_3 114.6(15) . . ? C36_3 C37_3 C371_3 120.0(15) . . ? C38_3 C37_3 C371_3 125.2(18) . . ? C37_3 C371_3 C372_3 115.7(14) . . ? C37_3 C371_3 H37A_3 108.4 . . ? C372_3 C371_3 H37A_3 108.4 . . ? C37_3 C371_3 H37B_3 108.4 . . ? C372_3 C371_3 H37B_3 108.4 . . ? H37A_3 C371_3 H37B_3 107.4 . . ? C371_3 C372_3 C373_3 116.2(16) . . ? C371_3 C372_3 H37C_3 108.2 . . ? C373_3 C372_3 H37C_3 108.2 . . ? C371_3 C372_3 H37D_3 108.2 . . ? C373_3 C372_3 H37D_3 108.2 . . ? H37C_3 C372_3 H37D_3 107.4 . . ? C374_3 C373_3 C372_3 117.7(15) . . ? C374_3 C373_3 H37E_3 107.9 . . ? C372_3 C373_3 H37E_3 107.9 . . ? C374_3 C373_3 H37F_3 107.9 . . ? C372_3 C373_3 H37F_3 107.9 . . ? H37E_3 C373_3 H37F_3 107.2 . . ? C375_3 C374_3 C373_3 112.1(15) . . ? C375_3 C374_3 H37G_3 109.2 . . ? C373_3 C374_3 H37G_3 109.2 . . ? C375_3 C374_3 H37H_3 109.2 . . ? C373_3 C374_3 H37H_3 109.2 . . ? H37G_3 C374_3 H37H_3 107.9 . . ? C376_3 C375_3 C374_3 110.2(16) . . ? C376_3 C375_3 H37I_3 109.6 . . ? C374_3 C375_3 H37I_3 109.6 . . ? C376_3 C375_3 H37J_3 109.6 . . ? C374_3 C375_3 H37J_3 109.6 . . ? H37I_3 C375_3 H37J_3 108.1 . . ? C375_3 C376_3 H37K_3 109.5 . . ? C375_3 C376_3 H37L_3 109.5 . . ? H37K_3 C376_3 H37L_3 109.5 . . ? C375_3 C376_3 H37M_3 109.5 . . ? H37K_3 C376_3 H37M_3 109.5 . . ? H37L_3 C376_3 H37M_3 109.5 . . ? C37_3 C38_3 C33_3 123.3(18) . . ? C37_3 C38_3 C39_3 130.3(14) . . ? C33_3 C38_3 C39_3 106.3(14) . . ? N403_3 C39_3 N31_3 125.3(17) . . ? N403_3 C39_3 C38_3 125.4(13) . . ? N31_3 C39_3 C38_3 109.3(15) . . ? C39_3 N403_3 C2_3 125.2(13) . . ? N21_4 Zn4_4 N1_4 160.9(4) . . ? N21_4 Zn4_4 N11_4 88.4(5) . . ? N1_4 Zn4_4 N11_4 88.0(6) . . ? N21_4 Zn4_4 N31_4 89.5(6) . . ? N1_4 Zn4_4 N31_4 88.4(6) . . ? N11_4 Zn4_4 N31_4 162.7(4) . . ? N21_4 Zn4_4 N54_3 108.2(4) . . ? N1_4 Zn4_4 N54_3 90.9(4) . . ? N11_4 Zn4_4 N54_3 101.4(4) . . ? N31_4 Zn4_4 N54_3 95.5(4) . . ? C9_4 N1_4 C2_4 109.8(15) . . ? C9_4 N1_4 Zn4_4 126.9(12) . . ? C2_4 N1_4 Zn4_4 122.3(12) . . ? N404_4 C2_4 N1_4 128.5(16) . . ? N404_4 C2_4 C3_4 126.6(17) . . ? N1_4 C2_4 C3_4 104.8(16) . . ? C8_4 C3_4 C4_4 118.6(17) . . ? C8_4 C3_4 C2_4 109.3(16) . . ? C4_4 C3_4 C2_4 132.0(18) . . ? C5_4 C4_4 O41_4 119.2(16) . . ? C5_4 C4_4 C3_4 118.4(16) . . ? O41_4 C4_4 C3_4 122.1(16) . . ? C4_4 O41_4 C42_4 113.8(11) . . ? O41_4 C42_4 C43_4 109.4(13) . . ? O41_4 C42_4 H42A_4 109.8 . . ? C43_4 C42_4 H42A_4 109.8 . . ? O41_4 C42_4 H42B_4 109.8 . . ? C43_4 C42_4 H42B_4 109.8 . . ? H42A_4 C42_4 H42B_4 108.2 . . ? C42_4 C43_4 C44_4 113.1(14) . . ? C42_4 C43_4 H43A_4 109.0 . . ? C44_4 C43_4 H43A_4 109.0 . . ? C42_4 C43_4 H43B_4 109.0 . . ? C44_4 C43_4 H43B_4 109.0 . . ? H43A_4 C43_4 H43B_4 107.8 . . ? C45_4 C44_4 C43_4 114.0(17) . . ? C45_4 C44_4 H44A_4 108.7 . . ? C43_4 C44_4 H44A_4 108.8 . . ? C45_4 C44_4 H44B_4 108.8 . . ? C43_4 C44_4 H44B_4 108.8 . . ? H44A_4 C44_4 H44B_4 107.6 . . ? C44_4 C45_4 H45A_4 109.5 . . ? C44_4 C45_4 H45B_4 109.5 . . ? H45A_4 C45_4 H45B_4 109.5 . . ? C44_4 C45_4 H45C_4 109.5 . . ? H45A_4 C45_4 H45C_4 109.5 . . ? H45B_4 C45_4 H45C_4 109.5 . . ? C4_4 C5_4 C6_4 123.8(16) . . ? C4_4 C5_4 C51_4 117.4(16) . . ? C6_4 C5_4 C51_4 118.7(17) . . ? C52_4 C51_4 C56_4 116.9(17) . . ? C52_4 C51_4 C5_4 121.7(15) . . ? C56_4 C51_4 C5_4 121.4(17) . . ? C51_4 C52_4 C53_4 122.9(16) . . ? C51_4 C52_4 H52_4 118.6 . . ? C53_4 C52_4 H52_4 118.6 . . ? N54_4 C53_4 C52_4 119.7(14) . . ? N54_4 C53_4 H53_4 120.2 . . ? C52_4 C53_4 H53_4 120.2 . . ? C55_4 N54_4 C53_4 117.9(13) . . ? C55_4 N54_4 Zn1_1 121.8(10) . 1_554 ? C53_4 N54_4 Zn1_1 119.4(11) . 1_554 ? N54_4 C55_4 C56_4 124.9(14) . . ? N54_4 C55_4 H55_4 117.6 . . ? C56_4 C55_4 H55_4 117.6 . . ? C51_4 C56_4 C55_4 117.6(15) . . ? C51_4 C56_4 H56_4 121.2 . . ? C55_4 C56_4 H56_4 121.2 . . ? C5_4 C6_4 C7_4 116.7(16) . . ? C5_4 C6_4 C61_4 124.8(16) . . ? C7_4 C6_4 C61_4 118.4(16) . . ? C62_4 C61_4 C66_4 122(2) . . ? C62_4 C61_4 C6_4 120.4(17) . . ? C66_4 C61_4 C6_4 117.6(19) . . ? C63_4 C62_4 C61_4 116(2) . . ? C63_4 C62_4 H62_4 122.2 . . ? C61_4 C62_4 H62_4 122.2 . . ? N64_4 C63_4 C62_4 124(3) . . ? N64_4 C63_4 H63_4 118.0 . . ? C62_4 C63_4 H63_4 118.0 . . ? C65_4 N64_4 C63_4 117(3) . . ? N64_4 C65_4 C66_4 127(3) . . ? N64_4 C65_4 H65_4 116.7 . . ? C66_4 C65_4 H65_4 116.7 . . ? C65_4 C66_4 C61_4 115(2) . . ? C65_4 C66_4 H66_4 122.7 . . ? C61_4 C66_4 H66_4 122.7 . . ? C8_4 C7_4 O71_4 123.2(18) . . ? C8_4 C7_4 C6_4 119.1(17) . . ? O71_4 C7_4 C6_4 117.6(16) . . ? C7_4 O71_4 C72_4 112.1(12) . . ? C73_4 C72_4 O71_4 119.0(19) . . ? C73_4 C72_4 H72A_4 107.5 . . ? O71_4 C72_4 H72A_4 107.6 . . ? C73_4 C72_4 H72B_4 107.6 . . ? O71_4 C72_4 H72B_4 107.6 . . ? H72A_4 C72_4 H72B_4 107.0 . . ? C72_4 C73_4 C74_4 136(2) . . ? C72_4 C73_4 H73A_4 103.3 . . ? C74_4 C73_4 H73A_4 103.3 . . ? C72_4 C73_4 H73B_4 103.3 . . ? C74_4 C73_4 H73B_4 103.3 . . ? H73A_4 C73_4 H73B_4 105.2 . . ? C73_4 C74_4 C75_4 141(3) . . ? C73_4 C74_4 H74A_4 101.9 . . ? C75_4 C74_4 H74A_4 101.9 . . ? C73_4 C74_4 H74B_4 101.9 . . ? C75_4 C74_4 H74B_4 101.9 . . ? H74A_4 C74_4 H74B_4 104.7 . . ? C74_4 C75_4 H75A_4 109.5 . . ? C74_4 C75_4 H75B_4 109.5 . . ? H75A_4 C75_4 H75B_4 109.5 . . ? C74_4 C75_4 H75C_4 109.5 . . ? H75A_4 C75_4 H75C_4 109.5 . . ? H75B_4 C75_4 H75C_4 109.5 . . ? C7_4 C8_4 C3_4 123.0(17) . . ? C7_4 C8_4 C9_4 131.0(17) . . ? C3_4 C8_4 C9_4 106.0(16) . . ? N1_4 C9_4 N10_4 126.3(16) . . ? N1_4 C9_4 C8_4 109.9(16) . . ? N10_4 C9_4 C8_4 123.8(16) . . ? C12_4 N10_4 C9_4 123.7(14) . . ? C12_4 N11_4 C19_4 108.5(14) . . ? C12_4 N11_4 Zn4_4 124.8(11) . . ? C19_4 N11_4 Zn4_4 126.7(12) . . ? N10_4 C12_4 N11_4 128.5(14) . . ? N10_4 C12_4 C13_4 123.5(16) . . ? N11_4 C12_4 C13_4 108.0(16) . . ? C18_4 C13_4 C14_4 122.6(16) . . ? C18_4 C13_4 C12_4 106.3(16) . . ? C14_4 C13_4 C12_4 131.1(18) . . ? C15_4 C14_4 C13_4 113.4(16) . . ? C15_4 C14_4 C141_4 122.7(18) . . ? C13_4 C14_4 C141_4 123.8(17) . . ? C142_4 C141_4 C14_4 113.0(15) . . ? C142_4 C141_4 H14A_4 109.0 . . ? C14_4 C141_4 H14A_4 109.0 . . ? C142_4 C141_4 H14B_4 109.0 . . ? C14_4 C141_4 H14B_4 109.0 . . ? H14A_4 C141_4 H14B_4 107.8 . . ? C141_4 C142_4 C643_4 111(2) . . ? C141_4 C142_4 C143_4 101(2) . . ? C643_4 C142_4 C143_4 30(2) . . ? C643_4 C143_4 C644_4 121(7) . . ? C643_4 C143_4 C144_4 83(5) . . ? C644_4 C143_4 C144_4 38(3) . . ? C643_4 C143_4 C142_4 71(6) . . ? C644_4 C143_4 C142_4 118(4) . . ? C144_4 C143_4 C142_4 106(3) . . ? C143_4 C643_4 C144_4 64(5) . . ? C143_4 C643_4 C142_4 79(6) . . ? C144_4 C643_4 C142_4 102(4) . . ? C143_4 C643_4 C644_4 35(4) . . ? C144_4 C643_4 C644_4 29.4(19) . . ? C142_4 C643_4 C644_4 93(4) . . ? C644_4 C144_4 C143_4 55(4) . . ? C644_4 C144_4 C145_4 86(5) . . ? C143_4 C144_4 C145_4 112(3) . . ? C644_4 C144_4 C643_4 88(5) . . ? C143_4 C144_4 C643_4 33(2) . . ? C145_4 C144_4 C643_4 118(4) . . ? C644_4 C144_4 C645_4 76(5) . . ? C143_4 C144_4 C645_4 88(4) . . ? C145_4 C144_4 C645_4 24(3) . . ? C643_4 C144_4 C645_4 95(4) . . ? C144_4 C644_4 C143_4 88(6) . . ? C144_4 C644_4 C645_4 74(5) . . ? C143_4 C644_4 C645_4 97(5) . . ? C144_4 C644_4 C145_4 63(5) . . ? C143_4 C644_4 C145_4 116(5) . . ? C645_4 C644_4 C145_4 24(3) . . ? C144_4 C644_4 C643_4 63(5) . . ? C143_4 C644_4 C643_4 25(3) . . ? C645_4 C644_4 C643_4 88(4) . . ? C145_4 C644_4 C643_4 100(4) . . ? C645_4 C145_4 C144_4 93(10) . . ? C645_4 C145_4 C146_4 84(9) . . ? C144_4 C145_4 C146_4 120(3) . . ? C645_4 C145_4 C644_4 79(9) . . ? C144_4 C145_4 C644_4 31.1(19) . . ? C146_4 C145_4 C644_4 91(3) . . ? C145_4 C645_4 C146_4 70(9) . . ? C145_4 C645_4 C644_4 77(9) . . ? C146_4 C645_4 C644_4 88(5) . . ? C145_4 C645_4 C144_4 63(9) . . ? C146_4 C645_4 C144_4 106(5) . . ? C644_4 C645_4 C144_4 30(2) . . ? C145_4 C146_4 C645_4 25(3) . . ? C14_4 C15_4 C16_4 124.7(17) . . ? C14_4 C15_4 H15_4 117.6 . . ? C16_4 C15_4 H15_4 117.6 . . ? C17_4 C16_4 C15_4 123.3(16) . . ? C17_4 C16_4 H16_4 118.3 . . ? C15_4 C16_4 H16_4 118.3 . . ? C16_4 C17_4 C18_4 116.1(15) . . ? C16_4 C17_4 C171_4 123.0(17) . . ? C18_4 C17_4 C171_4 120.9(16) . . ? C17_4 C171_4 C172_4 114.2(15) . . ? C17_4 C171_4 H17A_4 108.7 . . ? C172_4 C171_4 H17A_4 108.7 . . ? C17_4 C171_4 H17B_4 108.7 . . ? C172_4 C171_4 H17B_4 108.7 . . ? H17A_4 C171_4 H17B_4 107.6 . . ? C171_4 C172_4 C173_4 108.5(15) . . ? C171_4 C172_4 C673_4 108(4) . . ? C173_4 C172_4 C673_4 18(4) . . ? C673_4 C173_4 C172_4 115(10) . . ? C673_4 C173_4 C174_4 84(10) . . ? C172_4 C173_4 C174_4 113.3(17) . . ? C173_4 C673_4 C174_4 73(10) . . ? C173_4 C673_4 C172_4 47(10) . . ? C174_4 C673_4 C172_4 94(6) . . ? C175_4 C174_4 C173_4 115.4(15) . . ? C175_4 C174_4 C673_4 101(5) . . ? C173_4 C174_4 C673_4 23(4) . . ? C174_4 C175_4 C176_4 112.3(17) . . ? C174_4 C175_4 H17C_4 109.1 . . ? C176_4 C175_4 H17C_4 109.1 . . ? C174_4 C175_4 H17D_4 109.1 . . ? C176_4 C175_4 H17D_4 109.1 . . ? H17C_4 C175_4 H17D_4 107.9 . . ? C175_4 C176_4 H17E_4 109.5 . . ? C175_4 C176_4 H17F_4 109.5 . . ? H17E_4 C176_4 H17F_4 109.5 . . ? C175_4 C176_4 H17G_4 109.5 . . ? H17E_4 C176_4 H17G_4 109.5 . . ? H17F_4 C176_4 H17G_4 109.5 . . ? C13_4 C18_4 C17_4 119.8(15) . . ? C13_4 C18_4 C19_4 105.6(15) . . ? C17_4 C18_4 C19_4 134.5(16) . . ? N20_4 C19_4 N11_4 125.0(16) . . ? N20_4 C19_4 C18_4 123.4(16) . . ? N11_4 C19_4 C18_4 111.5(15) . . ? C22_4 N20_4 C19_4 125.4(14) . . ? C29_4 N21_4 C22_4 110.5(14) . . ? C29_4 N21_4 Zn4_4 124.5(11) . . ? C22_4 N21_4 Zn4_4 124.2(11) . . ? N20_4 C22_4 N21_4 128.3(15) . . ? N20_4 C22_4 C23_4 123.7(15) . . ? N21_4 C22_4 C23_4 108.0(14) . . ? C24_4 C23_4 C28_4 123.2(17) . . ? C24_4 C23_4 C22_4 132.9(16) . . ? C28_4 C23_4 C22_4 103.8(15) . . ? C25_4 C24_4 C23_4 115.3(16) . . ? C25_4 C24_4 C241_4 123.0(17) . . ? C23_4 C24_4 C241_4 121.6(16) . . ? C742_4 C241_4 C24_4 114(4) . . ? C742_4 C241_4 C242_4 45(3) . . ? C24_4 C241_4 C242_4 111.1(14) . . ? C742_4 C242_4 C243_4 77(5) . . ? C742_4 C242_4 C241_4 62(4) . . ? C243_4 C242_4 C241_4 118(2) . . ? C242_4 C742_4 C241_4 73(5) . . ? C242_4 C742_4 C743_4 96(6) . . ? C241_4 C742_4 C743_4 137(7) . . ? C242_4 C742_4 C243_4 59(4) . . ? C241_4 C742_4 C243_4 113(6) . . ? C743_4 C742_4 C243_4 38(3) . . ? C743_4 C243_4 C744_4 96(6) . . ? C743_4 C243_4 C242_4 112(5) . . ? C744_4 C243_4 C242_4 128(5) . . ? C743_4 C243_4 C244_4 31(4) . . ? C744_4 C243_4 C244_4 66(5) . . ? C242_4 C243_4 C244_4 123(3) . . ? C743_4 C243_4 C742_4 68(5) . . ? C744_4 C243_4 C742_4 140(6) . . ? C242_4 C243_4 C742_4 44(3) . . ? C244_4 C243_4 C742_4 87(4) . . ? C244_4 C743_4 C243_4 110(8) . . ? C244_4 C743_4 C742_4 127(9) . . ? C243_4 C743_4 C742_4 74(5) . . ? C244_4 C743_4 C744_4 66(6) . . ? C243_4 C743_4 C744_4 46(4) . . ? C742_4 C743_4 C744_4 110(6) . . ? C743_4 C244_4 C744_4 84(7) . . ? C743_4 C244_4 C243_4 39(5) . . ? C744_4 C244_4 C243_4 46(4) . . ? C743_4 C244_4 C245_4 108(8) . . ? C744_4 C244_4 C245_4 94(5) . . ? C243_4 C244_4 C245_4 114(4) . . ? C243_4 C744_4 C244_4 68(5) . . ? C243_4 C744_4 C743_4 38(4) . . ? C244_4 C744_4 C743_4 30(3) . . ? C246_4 C245_4 C746_4 38(3) . . ? C246_4 C245_4 C244_4 91(4) . . ? C746_4 C245_4 C244_4 128(6) . . ? C746_4 C246_4 C245_4 76(5) . . ? C246_4 C746_4 C245_4 66(5) . . ? C24_4 C25_4 C26_4 123.7(17) . . ? C24_4 C25_4 H25_4 118.1 . . ? C26_4 C25_4 H25_4 118.1 . . ? C27_4 C26_4 C25_4 120.2(17) . . ? C27_4 C26_4 H26_4 119.9 . . ? C25_4 C26_4 H26_4 119.9 . . ? C26_4 C27_4 C28_4 118.0(16) . . ? C26_4 C27_4 C271_4 116.1(17) . . ? C28_4 C27_4 C271_4 124.7(17) . . ? C27_4 C271_4 C272_4 111.9(15) . . ? C27_4 C271_4 H27A_4 109.2 . . ? C272_4 C271_4 H27A_4 109.2 . . ? C27_4 C271_4 H27B_4 109.2 . . ? C272_4 C271_4 H27B_4 109.2 . . ? H27A_4 C271_4 H27B_4 107.9 . . ? C273_4 C272_4 C271_4 115.2(19) . . ? C273_4 C272_4 C773_4 57(2) . . ? C271_4 C272_4 C773_4 128(2) . . ? C272_4 C273_4 C773_4 74(2) . . ? C272_4 C273_4 C274_4 110(2) . . ? C773_4 C273_4 C274_4 57(2) . . ? C273_4 C773_4 C275_4 121(4) . . ? C273_4 C773_4 C274_4 71(3) . . ? C275_4 C773_4 C274_4 51(2) . . ? C273_4 C773_4 C272_4 48.8(19) . . ? C275_4 C773_4 C272_4 146(4) . . ? C274_4 C773_4 C272_4 102(3) . . ? C275_4 C274_4 C773_4 63(3) . . ? C275_4 C274_4 C273_4 115(2) . . ? C773_4 C274_4 C273_4 53(2) . . ? C274_4 C275_4 C276_4 117(3) . . ? C274_4 C275_4 C773_4 65(2) . . ? C276_4 C275_4 C773_4 175(3) . . ? C275_4 C276_4 H27C_4 109.5 . . ? C275_4 C276_4 H27D_4 109.5 . . ? H27C_4 C276_4 H27D_4 109.5 . . ? C275_4 C276_4 H27E_4 109.5 . . ? H27C_4 C276_4 H27E_4 109.5 . . ? H27D_4 C276_4 H27E_4 109.5 . . ? C27_4 C28_4 C23_4 119.1(16) . . ? C27_4 C28_4 C29_4 131.4(16) . . ? C23_4 C28_4 C29_4 109.3(15) . . ? N30_4 C29_4 N21_4 129.4(16) . . ? N30_4 C29_4 C28_4 122.1(16) . . ? N21_4 C29_4 C28_4 108.4(15) . . ? C29_4 N30_4 C32_4 123.5(15) . . ? C39_4 N31_4 C32_4 108.6(14) . . ? C39_4 N31_4 Zn4_4 125.4(12) . . ? C32_4 N31_4 Zn4_4 124.2(12) . . ? N30_4 C32_4 N31_4 126.1(16) . . ? N30_4 C32_4 C33_4 123.7(17) . . ? N31_4 C32_4 C33_4 109.9(16) . . ? C34_4 C33_4 C38_4 124.5(17) . . ? C34_4 C33_4 C32_4 131.0(19) . . ? C38_4 C33_4 C32_4 104.4(15) . . ? C33_4 C34_4 C35_4 113.7(16) . . ? C33_4 C34_4 C341_4 125.8(18) . . ? C35_4 C34_4 C341_4 120.5(18) . . ? C34_4 C341_4 C342_4 121.3(15) . . ? C34_4 C341_4 H34A_4 107.0 . . ? C342_4 C341_4 H34A_4 107.0 . . ? C34_4 C341_4 H34B_4 107.0 . . ? C342_4 C341_4 H34B_4 107.0 . . ? H34A_4 C341_4 H34B_4 106.7 . . ? C343_4 C342_4 C341_4 112.9(14) . . ? C343_4 C342_4 H34C_4 109.0 . . ? C341_4 C342_4 H34C_4 109.0 . . ? C343_4 C342_4 H34D_4 109.0 . . ? C341_4 C342_4 H34D_4 109.0 . . ? H34C_4 C342_4 H34D_4 107.8 . . ? C342_4 C343_4 C344_4 115.3(15) . . ? C342_4 C343_4 H34E_4 108.4 . . ? C344_4 C343_4 H34E_4 108.4 . . ? C342_4 C343_4 H34F_4 108.4 . . ? C344_4 C343_4 H34F_4 108.4 . . ? H34E_4 C343_4 H34F_4 107.5 . . ? C345_4 C344_4 C343_4 111.7(15) . . ? C345_4 C344_4 H34G_4 109.3 . . ? C343_4 C344_4 H34G_4 109.3 . . ? C345_4 C344_4 H34H_4 109.3 . . ? C343_4 C344_4 H34H_4 109.3 . . ? H34G_4 C344_4 H34H_4 107.9 . . ? C346_4 C345_4 C344_4 110.4(16) . . ? C346_4 C345_4 H34I_4 109.6 . . ? C344_4 C345_4 H34I_4 109.6 . . ? C346_4 C345_4 H34J_4 109.6 . . ? C344_4 C345_4 H34J_4 109.6 . . ? H34I_4 C345_4 H34J_4 108.1 . . ? C345_4 C346_4 H34K_4 109.5 . . ? C345_4 C346_4 H34L_4 109.5 . . ? H34K_4 C346_4 H34L_4 109.5 . . ? C345_4 C346_4 H34M_4 109.5 . . ? H34K_4 C346_4 H34M_4 109.5 . . ? H34L_4 C346_4 H34M_4 109.5 . . ? C36_4 C35_4 C34_4 121.9(17) . . ? C36_4 C35_4 H35_4 119.1 . . ? C34_4 C35_4 H35_4 119.1 . . ? C37_4 C36_4 C35_4 124.1(17) . . ? C37_4 C36_4 H36_4 118.0 . . ? C35_4 C36_4 H36_4 118.0 . . ? C36_4 C37_4 C38_4 115.8(15) . . ? C36_4 C37_4 C371_4 120.5(17) . . ? C38_4 C37_4 C371_4 123.6(16) . . ? C37_4 C371_4 C372_4 113.9(13) . . ? C37_4 C371_4 H37A_4 108.8 . . ? C372_4 C371_4 H37A_4 108.8 . . ? C37_4 C371_4 H37B_4 108.8 . . ? C372_4 C371_4 H37B_4 108.8 . . ? H37A_4 C371_4 H37B_4 107.7 . . ? C371_4 C372_4 C373_4 112.8(14) . . ? C371_4 C372_4 H37C_4 109.0 . . ? C373_4 C372_4 H37C_4 109.0 . . ? C371_4 C372_4 H37D_4 109.0 . . ? C373_4 C372_4 H37D_4 109.0 . . ? H37C_4 C372_4 H37D_4 107.8 . . ? C374_4 C373_4 C372_4 113.2(15) . . ? C374_4 C373_4 H37E_4 108.9 . . ? C372_4 C373_4 H37E_4 108.9 . . ? C374_4 C373_4 H37F_4 109.0 . . ? C372_4 C373_4 H37F_4 108.9 . . ? H37E_4 C373_4 H37F_4 107.8 . . ? C373_4 C374_4 C375_4 108(2) . . ? C373_4 C374_4 H37G_4 110.0 . . ? C375_4 C374_4 H37G_4 110.0 . . ? C373_4 C374_4 H37H_4 110.0 . . ? C375_4 C374_4 H37H_4 110.0 . . ? H37G_4 C374_4 H37H_4 108.4 . . ? C876_4 C375_4 C376_4 71(3) . . ? C876_4 C375_4 C374_4 127(5) . . ? C376_4 C375_4 C374_4 116(3) . . ? C375_4 C376_4 C876_4 44(3) . . ? C375_4 C876_4 C376_4 65(4) . . ? C33_4 C38_4 C37_4 119.7(16) . . ? C33_4 C38_4 C39_4 107.9(15) . . ? C37_4 C38_4 C39_4 132.1(17) . . ? N404_4 C39_4 N31_4 128.1(16) . . ? N404_4 C39_4 C38_4 122.8(16) . . ? N31_4 C39_4 C38_4 109.1(15) . . ? C39_4 N404_4 C2_4 124.1(15) . . ? _diffrn_measured_fraction_theta_max 0.913 _diffrn_reflns_theta_full 20.00 _diffrn_measured_fraction_theta_full 0.913 _refine_diff_density_max 1.184 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.101