data_arc1072 #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; Examination of Fourier maps clearly showed three of the t-butyl substituents to be disordered. These were modelled as disordered over two positions. The coordinates, site occupancies and isotropic displacement parameters were refined. The C-C distances were restrained to 1.54(2) \%A and the C-C-C angles to 109.5(20). The coordinated pyridine was also observed to be disordered, as was one of the two molecules of chlorobenzene. Consideration of the short interatomic distances within these fragments showed the solvent to be disordered over two positions related by a crystallographic centre of inversion and therefore to have a site occupancy of 0.5. The orientation of the pyridine group was restricted by the presence of the disordered solvent and it was thus modelled as disordered over two positions which also had an occupancy of 0.5. Coordinates and isotropic displacement parameters were refined for the disordered C and Cl atoms. The aromatic C-C and C-N distances were restrained to 1.39(2) \%A and the C-C-N, C-N-C and C-C-C angles to 120(2) \%. A difference Fourier map showed the presence of three additional peaks of electron density. As these did not appear to be within bonding distance of any other atoms they were assigned as the oxygen atoms of three molecules of water. The associated hydrogen atoms could neither be located in a difference Fourier map nor positioned geometrically and have thus not been included in the list of coordinates, but they have been taken into account in calculations of formula weight etc. ; #============================================================= _cell_length_a 10.3948(2) _cell_angle_alpha 90.6016(4) _cell_length_b 13.8919(2) _cell_angle_beta 91.8742(4) _cell_length_c 25.1936(3) _cell_angle_gamma 97.9594(5) _cell_volume 3600.65(10) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International_Tables_Vol_IV_Table_2.2B' _cell_formula_units_Z 1 _chemical_formula_sum ' C154 H175 Cl3 N10 O3 Zn2 ' _chemical_formula_moiety ' C136 H154 N10 Zn2, 3(C6 H5 Cl), 3(H2 O)' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 2451.27 _cell_measurement_reflns_used 63272 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' dark green ' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_max 0.48 _exptl_crystal_density_diffrn 1.131 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1304 _exptl_absorpt_coefficient_mu 0.442 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.95 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 63272 _reflns_number_total 16237 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_min 5.099 _diffrn_reflns_theta_max 27.484 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.484 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 32 _refine_diff_density_min -0.93 _refine_diff_density_max 1.41 _refine_ls_number_reflns 10198 _refine_ls_number_restraints 95 _refine_ls_number_parameters 757 #_refine_ls_R_factor_ref 0.0805 _refine_ls_wR_factor_ref 0.0878 _refine_ls_goodness_of_fit_ref 1.0727 #_reflns_number_all 16237 _refine_ls_R_factor_all 0.1199 _refine_ls_wR_factor_all 0.1224 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 10198 _refine_ls_R_factor_gt 0.0805 _refine_ls_wR_factor_gt 0.0878 _refine_ls_shift/su_max 0.036991 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.36 0.536 0.800 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.34726(4) 0.40666(3) 0.301722(17) 0.0212 1.0000 Uani . . . . . . N1 N 0.4905(3) 0.5147(2) 0.33066(11) 0.0224 1.0000 Uani . . . . . . N2 N 0.3836(3) 0.4586(2) 0.22566(12) 0.0231 1.0000 Uani . . . . . . N3 N 0.2636(3) 0.2759(2) 0.26737(11) 0.0224 1.0000 Uani . . . . . . N4 N 0.3658(3) 0.3342(2) 0.37274(11) 0.0211 1.0000 Uani . . . . . . C1 C 0.4966(4) 0.4668(3) 0.42502(14) 0.0235 1.0000 Uani . . . . . . C2 C 0.5317(4) 0.5299(3) 0.38254(14) 0.0223 1.0000 Uani . . . . . . C3 C 0.6153(4) 0.6217(3) 0.38825(14) 0.0262 1.0000 Uani . . . . . . C4 C 0.6234(4) 0.6620(3) 0.33954(15) 0.0251 1.0000 Uani . . . . . . C5 C 0.5441(3) 0.5952(3) 0.30335(14) 0.0222 1.0000 Uani . . . . . . C6 C 0.5214(3) 0.6133(3) 0.24939(14) 0.0232 1.0000 Uani . . . . . . C7 C 0.4456(4) 0.5491(3) 0.21349(14) 0.0261 1.0000 Uani . . . . . . C8 C 0.4280(4) 0.5660(3) 0.15759(16) 0.0330 1.0000 Uani . . . . . . C9 C 0.3582(4) 0.4853(3) 0.13586(15) 0.0326 1.0000 Uani . . . . . . C10 C 0.3311(4) 0.4171(3) 0.17865(14) 0.0258 1.0000 Uani . . . . . . C11 C 0.2622(4) 0.3226(3) 0.17261(14) 0.0235 1.0000 Uani . . . . . . C12 C 0.2327(4) 0.2576(3) 0.21406(14) 0.0237 1.0000 Uani . . . . . . C13 C 0.1685(4) 0.1588(3) 0.20710(15) 0.0281 1.0000 Uani . . . . . . C14 C 0.1616(4) 0.1186(3) 0.25592(15) 0.0274 1.0000 Uani . . . . . . C15 C 0.2224(4) 0.1913(3) 0.29324(14) 0.0239 1.0000 Uani . . . . . . C16 C 0.2433(4) 0.1742(3) 0.34753(14) 0.0238 1.0000 Uani . . . . . . C17 C 0.3137(4) 0.2403(3) 0.38389(14) 0.0243 1.0000 Uani . . . . . . C18 C 0.3449(4) 0.2186(3) 0.43824(15) 0.0295 1.0000 Uani . . . . . . C19 C 0.4155(4) 0.2998(3) 0.45975(15) 0.0290 1.0000 Uani . . . . . . C20 C 0.4275(4) 0.3728(3) 0.41889(14) 0.0246 1.0000 Uani . . . . . . C21 C 0.5380(4) 0.5042(3) 0.47881(15) 0.0262 1.0000 Uani . . . . . . C22 C 0.5842(4) 0.7090(3) 0.22877(14) 0.0234 1.0000 Uani . . . . . . C24 C 0.7780(4) 0.8143(3) 0.20306(14) 0.0250 1.0000 Uani . . . . . . C25 C 0.7003(4) 0.8866(3) 0.19273(15) 0.0266 1.0000 Uani . . . . . . C26 C 0.5666(4) 0.8726(3) 0.19912(15) 0.0283 1.0000 Uani D . . . . . C27 C 0.5100(4) 0.7818(3) 0.21718(15) 0.0258 1.0000 Uani . . . . . . C32 C 0.7176(4) 0.7253(3) 0.22118(14) 0.0243 1.0000 Uani . . . . . . C33 C 0.4801(8) 0.9503(6) 0.1850(4) 0.037(3) 0.60(2) Uiso D . P 1 1 . C34 C 0.5603(10) 1.0416(8) 0.1596(5) 0.049(3) 0.60(2) Uiso D . P 1 1 . C35 C 0.4352(12) 0.9902(8) 0.2378(4) 0.051(3) 0.60(2) Uiso D . P 1 1 . C36 C 0.3628(8) 0.9127(6) 0.1509(4) 0.044(3) 0.60(2) Uiso D . P 1 1 . C133 C 0.4884(11) 0.9586(8) 0.1934(5) 0.031(5) 0.40(2) Uiso D . P 1 2 . C134 C 0.5381(13) 1.0211(10) 0.1453(6) 0.035(3) 0.40(2) Uiso D . P 1 2 . C135 C 0.4913(18) 1.0163(11) 0.2448(5) 0.052(4) 0.40(2) Uiso D . P 1 2 . C136 C 0.3456(15) 0.9210(13) 0.1799(9) 0.076(6) 0.40(2) Uiso D . P 1 2 . C37 C 0.9256(4) 0.8307(3) 0.19564(16) 0.0297 1.0000 Uani . . . . . . C38 C 0.9694(4) 0.9247(4) 0.1661(2) 0.0472 1.0000 Uani . . . . . . C39 C 0.9957(5) 0.8374(4) 0.2503(2) 0.0487 1.0000 Uani . . . . . . C40 C 0.9659(5) 0.7460(4) 0.1641(2) 0.0518 1.0000 Uani . . . . . . C41 C 0.2236(4) 0.2861(3) 0.11752(14) 0.0252 1.0000 Uani . . . . . . C42 C 0.0930(4) 0.2612(3) 0.10186(15) 0.0261 1.0000 Uani . . . . . . C43 C 0.0577(4) 0.2233(3) 0.05130(15) 0.0276 1.0000 Uani D . . . . . C44 C 0.1561(4) 0.2125(3) 0.01632(15) 0.0290 1.0000 Uani . . . . . . C45 C 0.2877(4) 0.2383(3) 0.03014(15) 0.0287 1.0000 Uani . . . . . . C46 C 0.3189(4) 0.2743(3) 0.08189(15) 0.0283 1.0000 Uani . . . . . . C47 C -0.0863(4) 0.1940(3) 0.03407(16) 0.0334 1.0000 Uani D . . . . . C48 C -0.1795(7) 0.2084(5) 0.0789(3) 0.0506(19) 0.749(10) Uiso D . P 2 1 . C49 C -0.1194(7) 0.2609(5) -0.0115(3) 0.0531(19) 0.749(10) Uiso D . P 2 1 . C50 C -0.1107(8) 0.0890(6) 0.0156(3) 0.058(2) 0.749(10) Uiso D . P 2 1 . C148 C -0.161(2) 0.2790(14) 0.0408(9) 0.061(7) 0.251(10) Uiso D . P 2 2 . C149 C -0.1023(19) 0.1579(14) -0.0250(6) 0.051(6) 0.251(10) Uiso D . P 2 2 . C150 C -0.1387(16) 0.1072(11) 0.0688(6) 0.038(5) 0.251(10) Uiso D . P 2 2 . C51 C 0.3960(4) 0.2251(3) -0.00804(16) 0.0347 1.0000 Uani . . . . . . C52 C 0.3447(5) 0.2112(5) -0.06568(19) 0.0537 1.0000 Uani . . . . . . C53 C 0.4994(5) 0.3141(4) -0.0065(2) 0.0462 1.0000 Uani . . . . . . C54 C 0.4580(5) 0.1356(4) 0.0089(2) 0.0512 1.0000 Uani . . . . . . C55 C 0.1903(4) 0.0756(3) 0.36798(14) 0.0246 1.0000 Uani . . . . . . C56 C 0.0587(4) 0.0544(3) 0.37846(14) 0.0242 1.0000 Uani . . . . . . C57 C 0.0075(4) -0.0362(3) 0.39772(15) 0.0269 1.0000 Uani . . . . . . C58 C 0.0920(4) -0.1046(3) 0.40588(16) 0.0290 1.0000 Uani . . . . . . C59 C 0.2241(4) -0.0851(3) 0.39605(17) 0.0304 1.0000 Uani D . . . . . C60 C 0.2712(4) 0.0065(3) 0.37672(16) 0.0288 1.0000 Uani . . . . . . C61 C -0.1376(4) -0.0569(3) 0.40931(17) 0.0326 1.0000 Uani . . . . . . C62 C -0.1749(5) -0.1592(4) 0.4309(2) 0.0512 1.0000 Uani . . . . . . C63 C -0.2175(5) -0.0493(5) 0.3574(2) 0.0553 1.0000 Uani . . . . . . C64 C -0.1710(5) 0.0154(4) 0.4511(2) 0.0503 1.0000 Uani . . . . . . C65 C 0.3207(7) -0.1557(5) 0.4103(3) 0.0364(19) 0.653(12) Uiso D . P 3 1 . C66 C 0.2540(10) -0.2497(8) 0.4354(4) 0.057(3) 0.653(12) Uiso D . P 3 1 . C67 C 0.3727(9) -0.1855(7) 0.3566(4) 0.060(3) 0.653(12) Uiso D . P 3 1 . C68 C 0.4337(8) -0.1097(6) 0.4461(3) 0.054(2) 0.653(12) Uiso D . P 3 1 . C165 C 0.3057(9) -0.1717(7) 0.3954(4) 0.020(3) 0.347(12) Uiso D . P 3 2 . C166 C 0.2771(15) -0.2291(11) 0.4482(6) 0.037(4) 0.347(12) Uiso D . P 3 2 . C167 C 0.2751(15) -0.2398(11) 0.3474(6) 0.050(4) 0.347(12) Uiso D . P 3 2 . C168 C 0.4513(14) -0.1300(13) 0.3964(7) 0.065(5) 0.347(12) Uiso D . P 3 2 . N5 N 0.1774(3) 0.4721(3) 0.31738(15) 0.0360 1.0000 Uani D . . . . . C69 C 0.1749(8) 0.5652(6) 0.3159(4) 0.043(2) 0.5000 Uiso D . . 4 -1 . C70 C 0.0635(10) 0.6068(8) 0.3237(5) 0.058(3) 0.5000 Uiso D . . 4 -1 . C71 C -0.0551(10) 0.5481(7) 0.3266(5) 0.046(3) 0.5000 Uiso D . . 4 -1 . C72 C -0.0579(10) 0.4489(7) 0.3253(5) 0.055(3) 0.5000 Uiso D . . 4 -1 . C73 C 0.0571(8) 0.4119(6) 0.3173(4) 0.042(2) 0.5000 Uiso D . . 4 -1 . C169 C 0.1139(10) 0.5148(8) 0.2835(4) 0.054(3) 0.5000 Uiso D . . 4 -2 . C170 C 0.0033(12) 0.5548(10) 0.2949(5) 0.071(3) 0.5000 Uiso D . . 4 -2 . C171 C -0.0374(12) 0.5588(10) 0.3457(5) 0.057(3) 0.5000 Uiso D . . 4 -2 . C172 C 0.0318(11) 0.5205(10) 0.3843(4) 0.065(3) 0.5000 Uiso D . . 4 -2 . C173 C 0.1423(10) 0.4809(8) 0.3710(4) 0.052(2) 0.5000 Uiso D . . 4 -2 . C74 C 0.8233(8) 0.5086(5) 0.0752(3) 0.0737 1.0000 Uani . . . . . . C75 C 0.7188(9) 0.4924(6) 0.1066(4) 0.0908 1.0000 Uani . . . . . . C76 C 0.7389(14) 0.4672(10) 0.1579(5) 0.1331 1.0000 Uani . . . . . . C77 C 0.8579(16) 0.4594(9) 0.1788(4) 0.1306 1.0000 Uani . . . . . . C78 C 0.9684(12) 0.4798(7) 0.1453(5) 0.1171 1.0000 Uani . . . . . . C79 C 0.9509(8) 0.5039(6) 0.0929(4) 0.0840 1.0000 Uani . . . . . . Cl1 Cl 0.7962(3) 0.53433(17) 0.00971(10) 0.1019 1.0000 Uani . . . . . . C80 C -0.0547(10) 0.4964(7) 0.4664(5) 0.053(3) 0.5000 Uiso D . . 4 -1 . C81 C 0.0744(10) 0.4829(7) 0.4657(5) 0.054(3) 0.5000 Uiso D . . 4 -1 . C82 C 0.1062(11) 0.3918(8) 0.4574(5) 0.064(3) 0.5000 Uiso D . . 4 -1 . C83 C 0.0088(11) 0.3138(8) 0.4468(5) 0.062(3) 0.5000 Uiso D . . 4 -1 . C84 C -0.1175(13) 0.3285(9) 0.4431(7) 0.077(4) 0.5000 Uiso D . . 4 -1 . C85 C -0.1520(10) 0.4190(8) 0.4571(5) 0.059(3) 0.5000 Uiso D . . 4 -1 . Cl2 Cl -0.0965(4) 0.6110(3) 0.48028(15) 0.0747(9) 0.5000 Uiso . . . 4 -1 . O1 O 0.1728(14) 0.6927(10) 0.5801(6) 0.105(4) 0.5000 Uiso . . . 4 -1 2 O2 O 0.3730(7) 0.8354(6) 0.6322(3) 0.0548(18) 0.5000 Uiso . . . 4 -1 2 O3 O 0.3837(17) 0.7472(14) 0.7169(7) 0.145(6) 0.5000 Uiso . . . 4 -1 2 H31 H 0.6591 0.6503 0.4219 0.0308 1.0000 Uiso . . . . . . H41 H 0.6744 0.7257 0.3303 0.0294 1.0000 Uiso . . . . . . H81 H 0.4616 0.6264 0.1384 0.0379 1.0000 Uiso . . . . . . H91 H 0.3303 0.4745 0.0976 0.0377 1.0000 Uiso . . . . . . H131 H 0.1355 0.1263 0.1728 0.0331 1.0000 Uiso . . . . . . H141 H 0.1217 0.0510 0.2644 0.0317 1.0000 Uiso . . . . . . H181 H 0.3192 0.1557 0.4566 0.0348 1.0000 Uiso . . . . . . H191 H 0.4525 0.3078 0.4969 0.0342 1.0000 Uiso . . . . . . H211 H 0.6289 0.5382 0.4841 0.0310 1.0000 Uiso . . . . . . H251 H 0.7424 0.9512 0.1803 0.0312 1.0000 Uiso . . . . . . H271 H 0.4139 0.7694 0.2217 0.0304 1.0000 Uiso . . . . . . H321 H 0.7711 0.6722 0.2289 0.0286 1.0000 Uiso . . . . . . H341 H 0.5012 1.0907 0.1509 0.0589 0.60 Uiso . . . 1 1 . H342 H 0.6306 1.0708 0.1853 0.0589 0.60 Uiso . . . 1 1 . H343 H 0.6000 1.0214 0.1264 0.0589 0.60 Uiso . . . 1 1 . H351 H 0.3784 1.0413 0.2301 0.0611 0.60 Uiso . . . 1 1 . H352 H 0.5129 1.0192 0.2599 0.0611 0.60 Uiso . . . 1 1 . H353 H 0.3853 0.9361 0.2576 0.0611 0.60 Uiso . . . 1 1 . H361 H 0.3111 0.9668 0.1433 0.0530 0.60 Uiso . . . 1 1 . H362 H 0.3910 0.8862 0.1168 0.0530 0.60 Uiso . . . 1 1 . H363 H 0.3081 0.8599 0.1699 0.0530 0.60 Uiso . . . 1 1 . H1341 H 0.4876 1.0770 0.1414 0.0424 0.40 Uiso . . . 1 2 . H1342 H 0.6324 1.0463 0.1514 0.0424 0.40 Uiso . . . 1 2 . H1343 H 0.5264 0.9801 0.1121 0.0424 0.40 Uiso . . . 1 2 . H1351 H 0.4398 1.0715 0.2398 0.0620 0.40 Uiso . . . 1 2 . H1352 H 0.5833 1.0425 0.2552 0.0620 0.40 Uiso . . . 1 2 . H1353 H 0.4527 0.9731 0.2734 0.0620 0.40 Uiso . . . 1 2 . H1361 H 0.2956 0.9773 0.1763 0.0908 0.40 Uiso . . . 1 2 . H1362 H 0.3091 0.8781 0.2090 0.0908 0.40 Uiso . . . 1 2 . H1363 H 0.3387 0.8831 0.1458 0.0908 0.40 Uiso . . . 1 2 . H381 H 1.0657 0.9325 0.1621 0.0554 1.0000 Uiso . . . . . . H382 H 0.9461 0.9814 0.1867 0.0554 1.0000 Uiso . . . . . . H383 H 0.9252 0.9218 0.1301 0.0554 1.0000 Uiso . . . . . . H391 H 1.0918 0.8480 0.2457 0.0562 1.0000 Uiso . . . . . . H392 H 0.9699 0.8930 0.2711 0.0562 1.0000 Uiso . . . . . . H393 H 0.9711 0.7756 0.2698 0.0562 1.0000 Uiso . . . . . . H401 H 1.0619 0.7573 0.1594 0.0611 1.0000 Uiso . . . . . . H402 H 0.9420 0.6842 0.1836 0.0611 1.0000 Uiso . . . . . . H403 H 0.9200 0.7412 0.1284 0.0611 1.0000 Uiso . . . . . . H421 H 0.0239 0.2708 0.1273 0.0306 1.0000 Uiso . . . . . . H441 H 0.1315 0.1852 -0.0201 0.0342 1.0000 Uiso . . . . . . H461 H 0.4124 0.2919 0.0933 0.0329 1.0000 Uiso . . . . . . H481 H -0.2713 0.1884 0.0657 0.0607 0.749 Uiso . . . 2 1 . H482 H -0.1676 0.2784 0.0901 0.0607 0.749 Uiso . . . 2 1 . H483 H -0.1601 0.1677 0.1098 0.0607 0.749 Uiso . . . 2 1 . H491 H -0.2126 0.2430 -0.0233 0.0637 0.749 Uiso . . . 2 1 . H492 H -0.1046 0.3301 0.0012 0.0637 0.749 Uiso . . . 2 1 . H493 H -0.0625 0.2529 -0.0420 0.0637 0.749 Uiso . . . 2 1 . H501 H -0.2044 0.0714 0.0047 0.0702 0.749 Uiso . . . 2 1 . H502 H -0.0884 0.0464 0.0453 0.0702 0.749 Uiso . . . 2 1 . H503 H -0.0554 0.0798 -0.0152 0.0702 0.749 Uiso . . . 2 1 . H1481 H -0.2538 0.2591 0.0295 0.0734 0.251 Uiso . . . 2 2 . H1482 H -0.1552 0.3003 0.0789 0.0734 0.251 Uiso . . . 2 2 . H1483 H -0.1222 0.3340 0.0184 0.0734 0.251 Uiso . . . 2 2 . H1491 H -0.1967 0.1397 -0.0345 0.0614 0.251 Uiso . . . 2 2 . H1492 H -0.0642 0.2110 -0.0486 0.0614 0.251 Uiso . . . 2 2 . H1493 H -0.0562 0.1000 -0.0296 0.0614 0.251 Uiso . . . 2 2 . H1501 H -0.2323 0.0855 0.0590 0.0452 0.251 Uiso . . . 2 2 . H1502 H -0.1301 0.1275 0.1071 0.0452 0.251 Uiso . . . 2 2 . H1503 H -0.0876 0.0523 0.0628 0.0452 0.251 Uiso . . . 2 2 . H521 H 0.4182 0.2029 -0.0892 0.0640 1.0000 Uiso . . . . . . H522 H 0.3046 0.2695 -0.0769 0.0640 1.0000 Uiso . . . . . . H523 H 0.2778 0.1521 -0.0686 0.0640 1.0000 Uiso . . . . . . H531 H 0.5690 0.3041 -0.0316 0.0549 1.0000 Uiso . . . . . . H532 H 0.5381 0.3241 0.0304 0.0549 1.0000 Uiso . . . . . . H533 H 0.4590 0.3726 -0.0171 0.0549 1.0000 Uiso . . . . . . H541 H 0.5289 0.1260 -0.0157 0.0628 1.0000 Uiso . . . . . . H542 H 0.4950 0.1456 0.0460 0.0628 1.0000 Uiso . . . . . . H543 H 0.3904 0.0768 0.0073 0.0628 1.0000 Uiso . . . . . . H561 H 0.0002 0.1048 0.3721 0.0287 1.0000 Uiso . . . . . . H581 H 0.0565 -0.1701 0.4193 0.0340 1.0000 Uiso . . . . . . H601 H 0.3656 0.0221 0.3691 0.0341 1.0000 Uiso . . . . . . H621 H -0.2699 -0.1698 0.4379 0.0603 1.0000 Uiso . . . . . . H622 H -0.1240 -0.1662 0.4647 0.0603 1.0000 Uiso . . . . . . H623 H -0.1551 -0.2083 0.4042 0.0603 1.0000 Uiso . . . . . . H631 H -0.3123 -0.0627 0.3647 0.0647 1.0000 Uiso . . . . . . H632 H -0.1969 0.0176 0.3430 0.0647 1.0000 Uiso . . . . . . H633 H -0.1952 -0.0979 0.3309 0.0647 1.0000 Uiso . . . . . . H641 H -0.2657 0.0016 0.4585 0.0594 1.0000 Uiso . . . . . . H642 H -0.1187 0.0088 0.4845 0.0594 1.0000 Uiso . . . . . . H643 H -0.1506 0.0830 0.4376 0.0594 1.0000 Uiso . . . . . . H661 H 0.3205 -0.2933 0.4440 0.0681 0.653 Uiso . . . 3 1 . H662 H 0.2116 -0.2331 0.4687 0.0681 0.653 Uiso . . . 3 1 . H663 H 0.1869 -0.2837 0.4098 0.0681 0.653 Uiso . . . 3 1 . H671 H 0.4368 -0.2319 0.3630 0.0720 0.653 Uiso . . . 3 1 . H672 H 0.4161 -0.1263 0.3388 0.0720 0.653 Uiso . . . 3 1 . H673 H 0.2987 -0.2174 0.3334 0.0720 0.653 Uiso . . . 3 1 . H681 H 0.4932 -0.1588 0.4541 0.0651 0.653 Uiso . . . 3 1 . H682 H 0.3997 -0.0869 0.4800 0.0651 0.653 Uiso . . . 3 1 . H683 H 0.4824 -0.0532 0.4277 0.0651 0.653 Uiso . . . 3 1 . H1661 H 0.3275 -0.2854 0.4495 0.0447 0.347 Uiso . . . 3 2 . H1662 H 0.3035 -0.1849 0.4795 0.0447 0.347 Uiso . . . 3 2 . H1663 H 0.1821 -0.2535 0.4493 0.0447 0.347 Uiso . . . 3 2 . H1671 H 0.3305 -0.2931 0.3496 0.0605 0.347 Uiso . . . 3 2 . H1672 H 0.1813 -0.2684 0.3471 0.0605 0.347 Uiso . . . 3 2 . H1673 H 0.2934 -0.2025 0.3141 0.0605 0.347 Uiso . . . 3 2 . H1681 H 0.5046 -0.1847 0.3960 0.0775 0.347 Uiso . . . 3 2 . H1682 H 0.4736 -0.0896 0.4294 0.0775 0.347 Uiso . . . 3 2 . H1683 H 0.4700 -0.0888 0.3645 0.0775 0.347 Uiso . . . 3 2 . H691 H 0.2572 0.6088 0.3088 0.0511 0.5000 Uiso . . . 4 -1 . H701 H 0.0686 0.6790 0.3273 0.0695 0.5000 Uiso . . . 4 -1 . H711 H -0.1372 0.5774 0.3296 0.0553 0.5000 Uiso . . . 4 -1 . H721 H -0.1409 0.4046 0.3301 0.0657 0.5000 Uiso . . . 4 -1 . H731 H 0.0545 0.3404 0.3112 0.0508 0.5000 Uiso . . . 4 -1 . H1691 H 0.1455 0.5199 0.2464 0.0651 0.5000 Uiso . . . 4 -2 . H1701 H -0.0478 0.5813 0.2655 0.0849 0.5000 Uiso . . . 4 -2 . H1711 H -0.1162 0.5892 0.3541 0.0682 0.5000 Uiso . . . 4 -2 . H1721 H 0.0041 0.5206 0.4219 0.0785 0.5000 Uiso . . . 4 -2 . H1731 H 0.1985 0.4580 0.3999 0.0622 0.5000 Uiso . . . 4 -2 . H751 H 0.6295 0.4988 0.0924 0.1128 1.0000 Uiso . . . . . . H761 H 0.6624 0.4540 0.1811 0.1680 1.0000 Uiso . . . . . . H771 H 0.8696 0.4400 0.2166 0.1653 1.0000 Uiso . . . . . . H781 H 1.0579 0.4763 0.1602 0.1449 1.0000 Uiso . . . . . . H791 H 1.0257 0.5174 0.0688 0.1018 1.0000 Uiso . . . . . . H811 H 0.1444 0.5396 0.4713 0.0648 0.5000 Uiso . . . 4 -1 . H821 H 0.1994 0.3810 0.4589 0.0770 0.5000 Uiso . . . 4 -1 . H831 H 0.0320 0.2468 0.4419 0.0746 0.5000 Uiso . . . 4 -1 . H841 H -0.1859 0.2746 0.4305 0.0922 0.5000 Uiso . . . 4 -1 . H851 H -0.2454 0.4276 0.4603 0.0714 0.5000 Uiso . . . 4 -1 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0253(2) 0.0184(2) 0.0184(2) 0.00152(14) 0.00202(14) -0.00230(15) N1 0.0271(16) 0.0219(15) 0.0165(14) 0.0018(11) 0.0014(12) -0.0035(12) N2 0.0260(16) 0.0227(15) 0.0185(14) 0.0005(11) -0.0005(12) -0.0046(12) N3 0.0278(16) 0.0213(15) 0.0168(14) 0.0014(11) 0.0015(12) -0.0014(12) N4 0.0268(16) 0.0173(14) 0.0179(14) 0.0017(11) 0.0019(11) -0.0017(12) C1 0.0314(19) 0.0222(18) 0.0161(16) 0.0007(13) 0.0005(14) 0.0011(14) C2 0.0254(18) 0.0222(17) 0.0179(16) 0.0003(13) 0.0022(13) -0.0014(14) C3 0.033(2) 0.0237(18) 0.0204(17) -0.0027(14) -0.0011(14) -0.0010(15) C4 0.0290(19) 0.0207(17) 0.0238(18) -0.0016(14) 0.0010(14) -0.0035(14) C5 0.0242(18) 0.0204(17) 0.0211(17) 0.0005(13) 0.0033(13) -0.0009(13) C6 0.0227(17) 0.0218(17) 0.0237(18) 0.0031(14) 0.0040(14) -0.0025(14) C7 0.0295(19) 0.0261(19) 0.0208(17) 0.0034(14) 0.0018(14) -0.0036(15) C8 0.040(2) 0.031(2) 0.0236(19) 0.0073(15) -0.0022(16) -0.0099(17) C9 0.038(2) 0.035(2) 0.0206(18) 0.0061(16) -0.0027(16) -0.0069(17) C10 0.0254(19) 0.0295(19) 0.0203(17) 0.0023(14) -0.0005(14) -0.0035(15) C11 0.0216(17) 0.0259(18) 0.0215(17) -0.0015(14) -0.0003(13) -0.0015(14) C12 0.0241(18) 0.0243(18) 0.0205(17) -0.0012(13) 0.0009(14) -0.0041(14) C13 0.032(2) 0.0243(18) 0.0266(19) -0.0034(14) -0.0029(15) -0.0004(15) C14 0.033(2) 0.0199(17) 0.0261(19) -0.0003(14) -0.0005(15) -0.0066(15) C15 0.0250(18) 0.0217(17) 0.0240(18) 0.0012(14) 0.0019(14) -0.0006(14) C16 0.0257(18) 0.0208(17) 0.0240(18) 0.0019(13) 0.0035(14) -0.0005(14) C17 0.0317(19) 0.0210(17) 0.0194(17) 0.0026(13) 0.0039(14) 0.0005(14) C18 0.043(2) 0.0228(18) 0.0212(18) 0.0065(14) 0.0008(16) -0.0011(16) C19 0.041(2) 0.0230(18) 0.0214(18) 0.0039(14) -0.0011(16) 0.0000(16) C20 0.031(2) 0.0230(18) 0.0190(17) 0.0021(14) 0.0013(14) 0.0012(15) C21 0.035(2) 0.0213(18) 0.0209(17) -0.0012(13) -0.0021(15) 0.0006(15) C22 0.0273(18) 0.0217(17) 0.0197(17) 0.0018(13) 0.0026(14) -0.0022(14) C24 0.0248(18) 0.0276(19) 0.0202(17) 0.0014(14) 0.0021(14) -0.0057(15) C25 0.030(2) 0.0216(18) 0.0267(19) 0.0026(14) 0.0039(15) -0.0035(15) C26 0.032(2) 0.0262(19) 0.0264(19) 0.0026(15) 0.0026(15) 0.0009(15) C27 0.0240(18) 0.0262(19) 0.0259(18) 0.0022(14) 0.0048(14) -0.0018(14) C32 0.0274(19) 0.0229(18) 0.0213(17) 0.0015(13) 0.0007(14) -0.0015(14) C37 0.0232(19) 0.030(2) 0.033(2) 0.0037(16) 0.0014(15) -0.0057(15) C38 0.028(2) 0.049(3) 0.061(3) 0.021(2) 0.005(2) -0.007(2) C39 0.032(2) 0.067(3) 0.041(3) 0.010(2) -0.0082(19) -0.011(2) C40 0.031(2) 0.056(3) 0.066(3) -0.013(3) 0.016(2) -0.005(2) C41 0.0289(19) 0.0231(18) 0.0225(18) -0.0013(14) -0.0038(14) 0.0008(15) C42 0.0264(19) 0.0254(18) 0.0247(18) 0.0007(14) -0.0003(14) -0.0025(15) C43 0.0274(19) 0.0257(19) 0.0284(19) 0.0024(15) -0.0041(15) 0.0003(15) C44 0.027(2) 0.035(2) 0.0233(18) -0.0028(15) -0.0059(15) 0.0001(16) C45 0.0273(19) 0.032(2) 0.0257(19) -0.0018(15) -0.0008(15) 0.0003(16) C46 0.0241(19) 0.036(2) 0.0219(18) 0.0002(15) -0.0030(14) -0.0044(15) C47 0.0247(19) 0.040(2) 0.033(2) -0.0053(17) -0.0060(16) -0.0020(17) C51 0.028(2) 0.052(3) 0.0235(19) -0.0043(17) -0.0020(15) 0.0048(18) C52 0.040(3) 0.093(4) 0.027(2) -0.011(2) -0.0003(19) 0.007(3) C53 0.035(2) 0.060(3) 0.042(3) -0.001(2) 0.012(2) 0.000(2) C54 0.044(3) 0.055(3) 0.057(3) 0.000(2) 0.007(2) 0.018(2) C55 0.0294(19) 0.0211(17) 0.0216(17) 0.0012(13) 0.0030(14) -0.0031(14) C56 0.0268(19) 0.0207(17) 0.0242(18) 0.0002(14) 0.0013(14) 0.0002(14) C57 0.028(2) 0.0262(19) 0.0240(18) -0.0010(14) 0.0031(15) -0.0071(15) C58 0.031(2) 0.0223(18) 0.032(2) 0.0050(15) 0.0052(16) -0.0051(15) C59 0.028(2) 0.0231(19) 0.040(2) 0.0105(16) 0.0035(16) 0.0035(15) C60 0.0266(19) 0.0262(19) 0.032(2) 0.0023(15) 0.0048(15) -0.0018(15) C61 0.025(2) 0.034(2) 0.036(2) -0.0051(17) 0.0063(16) -0.0047(16) C62 0.033(2) 0.044(3) 0.074(4) 0.007(2) 0.017(2) -0.008(2) C63 0.029(2) 0.083(4) 0.050(3) 0.004(3) -0.003(2) -0.005(2) C64 0.035(2) 0.054(3) 0.059(3) -0.019(2) 0.014(2) -0.004(2) N5 0.0361(19) 0.0299(18) 0.043(2) 0.0090(15) 0.0058(16) 0.0069(15) C74 0.082(5) 0.055(4) 0.089(5) -0.001(3) 0.005(4) 0.024(3) C75 0.100(6) 0.077(5) 0.105(6) 0.002(4) 0.032(5) 0.040(4) C76 0.168(11) 0.151(11) 0.101(8) 0.011(7) 0.015(7) 0.092(9) C77 0.199(13) 0.140(10) 0.075(6) 0.002(6) 0.015(7) 0.097(9) C78 0.153(10) 0.091(6) 0.118(8) -0.034(6) -0.037(7) 0.069(7) C79 0.093(5) 0.062(4) 0.100(6) -0.018(4) -0.010(4) 0.024(4) Cl1 0.1212(18) 0.0897(14) 0.0999(15) 0.0253(12) 0.0036(13) 0.0308(13) _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . N5 . 2.141(4) yes Zn1 . N4 . 2.078(3) yes Zn1 . N3 . 2.070(3) yes Zn1 . N2 . 2.083(3) yes Zn1 . N1 . 2.071(3) yes N1 . C5 . 1.380(4) yes N1 . C2 . 1.367(4) yes N2 . C10 . 1.375(5) yes N2 . C7 . 1.373(5) yes N3 . C15 . 1.373(5) yes N3 . C12 . 1.384(5) yes N4 . C20 . 1.376(5) yes N4 . C17 . 1.377(5) yes C1 . C21 . 1.475(5) yes C1 . C20 . 1.405(5) yes C1 . C2 . 1.415(5) yes C2 . C3 . 1.444(5) yes C3 . H31 . 1.000 no C3 . C4 . 1.354(5) yes C4 . H41 . 1.000 no C4 . C5 . 1.447(5) yes C5 . C6 . 1.403(5) yes C6 . C22 . 1.503(5) yes C6 . C7 . 1.406(5) yes C7 . C8 . 1.440(5) yes C8 . H81 . 1.000 no C8 . C9 . 1.349(6) yes C9 . H91 . 1.000 no C9 . C10 . 1.452(5) yes C10 . C11 . 1.410(5) yes C11 . C41 . 1.496(5) yes C11 . C12 . 1.402(5) yes C12 . C13 . 1.447(5) yes C13 . H131 . 1.000 no C13 . C14 . 1.356(5) yes C14 . H141 . 1.000 no C14 . C15 . 1.438(5) yes C15 . C16 . 1.406(5) yes C16 . C55 . 1.506(5) yes C16 . C17 . 1.404(5) yes C17 . C18 . 1.442(5) yes C18 . H181 . 1.000 no C18 . C19 . 1.355(6) yes C19 . H191 . 1.000 no C19 . C20 . 1.449(5) yes C21 . H211 . 1.000 no C21 . C21 2_666 1.345(8) yes C22 . C32 . 1.394(5) yes C22 . C27 . 1.381(6) yes C24 . C37 . 1.538(5) yes C24 . C32 . 1.396(5) yes C24 . C25 . 1.394(6) yes C25 . H251 . 1.000 no C25 . C26 . 1.391(6) yes C26 . C33 . 1.535(9) yes C26 . C27 . 1.403(5) yes C26 . C133 . 1.541(11) yes C26 . C27 . 1.403(5) yes C27 . H271 . 1.000 no C32 . H321 . 1.000 no C33 . C36 . 1.498(11) yes C33 . C35 . 1.547(11) yes C33 . C34 . 1.573(11) yes C34 . H343 . 1.000 no C34 . H342 . 1.000 no C34 . H341 . 1.000 no C35 . H353 . 1.000 no C35 . H352 . 1.000 no C35 . H351 . 1.000 no C36 . H363 . 1.000 no C36 . H362 . 1.000 no C36 . H361 . 1.000 no C133 . C136 . 1.529(15) yes C133 . C135 . 1.515(14) yes C133 . C134 . 1.558(13) yes C134 . H1343 . 1.000 no C134 . H1342 . 1.000 no C134 . H1341 . 1.000 no C135 . H1353 . 1.000 no C135 . H1352 . 1.000 no C135 . H1351 . 1.000 no C136 . H1363 . 1.000 no C136 . H1362 . 1.000 no C136 . H1361 . 1.000 no C37 . C40 . 1.526(7) yes C37 . C39 . 1.533(6) yes C37 . C38 . 1.533(6) yes C38 . H383 . 1.000 no C38 . H382 . 1.000 no C38 . H381 . 1.000 no C39 . H393 . 1.000 no C39 . H392 . 1.000 no C39 . H391 . 1.000 no C40 . H403 . 1.000 no C40 . H402 . 1.000 no C40 . H401 . 1.000 no C41 . C46 . 1.384(6) yes C41 . C42 . 1.396(5) yes C42 . H421 . 1.000 no C42 . C43 . 1.392(5) yes C43 . C47 . 1.543(5) yes C43 . C44 . 1.394(6) yes C44 . H441 . 1.000 no C44 . C45 . 1.397(5) yes C45 . C51 . 1.533(6) yes C45 . C46 . 1.403(5) yes C46 . H461 . 1.000 no C47 . C50 . 1.510(8) yes C47 . C49 . 1.545(8) yes C47 . C48 . 1.540(8) yes C47 . C150 . 1.546(14) yes C47 . C149 . 1.561(15) yes C47 . C148 . 1.509(16) yes C48 . H483 . 1.000 no C48 . H482 . 1.000 no C48 . H481 . 1.000 no C49 . H493 . 1.000 no C49 . H492 . 1.000 no C49 . H491 . 1.000 no C50 . H503 . 1.000 no C50 . H502 . 1.000 no C50 . H501 . 1.000 no C148 . H1483 . 1.000 no C148 . H1482 . 1.000 no C148 . H1481 . 1.000 no C149 . H1493 . 1.000 no C149 . H1492 . 1.000 no C149 . H1491 . 1.000 no C150 . H1503 . 1.000 no C150 . H1502 . 1.000 no C150 . H1501 . 1.000 no C51 . C54 . 1.536(7) yes C51 . C53 . 1.521(7) yes C51 . C52 . 1.532(6) yes C52 . H523 . 1.000 no C52 . H522 . 1.000 no C52 . H521 . 1.000 no C53 . H533 . 1.000 no C53 . H532 . 1.000 no C53 . H531 . 1.000 no C54 . H543 . 1.000 no C54 . H542 . 1.000 no C54 . H541 . 1.000 no C55 . C60 . 1.376(6) yes C55 . C56 . 1.393(5) yes C56 . H561 . 1.000 no C56 . C57 . 1.396(5) yes C57 . C61 . 1.534(5) yes C57 . C58 . 1.393(6) yes C58 . H581 . 1.000 no C58 . C59 . 1.393(6) yes C59 . C65 . 1.535(8) yes C59 . C60 . 1.397(5) yes C59 . C165 . 1.565(9) yes C59 . C60 . 1.397(5) yes C60 . H601 . 1.000 no C61 . C64 . 1.527(6) yes C61 . C63 . 1.538(7) yes C61 . C62 . 1.531(7) yes C62 . H623 . 1.000 no C62 . H622 . 1.000 no C62 . H621 . 1.000 no C63 . H633 . 1.000 no C63 . H632 . 1.000 no C63 . H631 . 1.000 no C64 . H643 . 1.000 no C64 . H642 . 1.000 no C64 . H641 . 1.000 no C65 . C68 . 1.520(10) yes C65 . C67 . 1.546(11) yes C65 . C66 . 1.543(11) yes C66 . H663 . 1.000 no C66 . H662 . 1.000 no C66 . H661 . 1.000 no C67 . H673 . 1.000 no C67 . H672 . 1.000 no C67 . H671 . 1.000 no C68 . H683 . 1.000 no C68 . H682 . 1.000 no C68 . H681 . 1.000 no C165 . C168 . 1.543(15) yes C165 . C167 . 1.525(14) yes C165 . C166 . 1.574(13) yes C166 . H1663 . 1.000 no C166 . H1662 . 1.000 no C166 . H1661 . 1.000 no C167 . H1673 . 1.000 no C167 . H1672 . 1.000 no C167 . H1671 . 1.000 no C168 . H1683 . 1.000 no C168 . H1682 . 1.000 no C168 . H1681 . 1.000 no N5 . C173 . 1.419(10) yes N5 . C169 . 1.264(10) yes N5 . C73 . 1.404(9) yes N5 . C69 . 1.298(9) yes C69 . H691 . 1.000 no C69 . C70 . 1.382(12) yes C70 . H701 . 1.000 no C70 . C71 . 1.385(12) yes C71 . H711 . 1.000 no C71 . C72 . 1.374(12) yes C72 . H721 . 1.000 no C72 . C73 . 1.385(12) yes C73 . H731 . 1.000 no C169 . H1691 . 1.000 no C169 . C170 . 1.382(13) yes C170 . H1701 . 1.000 no C170 . C171 . 1.364(14) yes C171 . H1711 . 1.000 no C171 . C172 . 1.347(13) yes C172 . H1721 . 1.000 no C172 . C173 . 1.390(13) yes C173 . H1731 . 1.000 no C74 . Cl1 . 1.713(8) yes C74 . C79 . 1.395(11) yes C74 . C75 . 1.361(11) yes C75 . H751 . 1.000 no C75 . C76 . 1.360(14) yes C76 . H761 . 1.000 no C76 . C77 . 1.347(17) yes C77 . H771 . 1.000 no C77 . C78 . 1.445(18) yes C78 . H781 . 1.000 no C78 . C79 . 1.379(14) yes C79 . H791 . 1.000 no C80 . Cl2 . 1.742(11) yes C80 . C85 . 1.382(12) yes C80 . C81 . 1.381(12) yes C81 . H811 . 1.000 no C81 . C82 . 1.368(13) yes C82 . H821 . 1.000 no C82 . C83 . 1.394(13) yes C83 . H831 . 1.000 no C83 . C84 . 1.356(14) yes C84 . H841 . 1.000 no C84 . C85 . 1.399(14) yes C85 . H851 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N5 . Zn1 . N4 . 99.47(13) yes N5 . Zn1 . N3 . 100.60(13) yes N4 . Zn1 . N3 . 88.40(11) yes N5 . Zn1 . N2 . 99.53(13) yes N4 . Zn1 . N2 . 161.01(12) yes N3 . Zn1 . N2 . 88.31(11) yes N5 . Zn1 . N1 . 100.24(13) yes N4 . Zn1 . N1 . 88.18(11) yes N3 . Zn1 . N1 . 159.16(12) yes N2 . Zn1 . N1 . 88.26(11) yes C5 . N1 . C2 . 106.5(3) yes C5 . N1 . Zn1 . 126.1(2) yes C2 . N1 . Zn1 . 126.4(2) yes C10 . N2 . C7 . 106.4(3) yes C10 . N2 . Zn1 . 126.6(2) yes C7 . N2 . Zn1 . 126.0(2) yes C15 . N3 . C12 . 106.3(3) yes C15 . N3 . Zn1 . 126.8(2) yes C12 . N3 . Zn1 . 126.9(2) yes C20 . N4 . C17 . 106.4(3) yes C20 . N4 . Zn1 . 126.4(2) yes C17 . N4 . Zn1 . 127.1(2) yes C21 . C1 . C20 . 119.3(3) yes C21 . C1 . C2 . 116.3(3) yes C20 . C1 . C2 . 124.4(3) yes C3 . C2 . N1 . 109.9(3) yes C3 . C2 . C1 . 124.3(3) yes N1 . C2 . C1 . 125.8(3) yes H31 . C3 . C4 . 126.416 no H31 . C3 . C2 . 126.415 no C4 . C3 . C2 . 107.2(3) yes H41 . C4 . C5 . 126.563 no H41 . C4 . C3 . 126.563 no C5 . C4 . C3 . 106.9(3) yes C6 . C5 . N1 . 126.1(3) yes C6 . C5 . C4 . 124.3(3) yes N1 . C5 . C4 . 109.6(3) yes C22 . C6 . C7 . 118.0(3) yes C22 . C6 . C5 . 116.9(3) yes C7 . C6 . C5 . 125.2(3) yes C8 . C7 . N2 . 109.7(3) yes C8 . C7 . C6 . 124.9(3) yes N2 . C7 . C6 . 125.3(3) yes H81 . C8 . C9 . 126.240 no H81 . C8 . C7 . 126.240 no C9 . C8 . C7 . 107.5(3) yes H91 . C9 . C10 . 126.618 no H91 . C9 . C8 . 126.618 no C10 . C9 . C8 . 106.8(3) yes C11 . C10 . N2 . 125.5(3) yes C11 . C10 . C9 . 125.0(3) yes N2 . C10 . C9 . 109.5(3) yes C41 . C11 . C12 . 116.9(3) yes C41 . C11 . C10 . 117.9(3) yes C12 . C11 . C10 . 125.1(3) yes C13 . C12 . N3 . 109.4(3) yes C13 . C12 . C11 . 124.7(3) yes N3 . C12 . C11 . 125.9(3) yes H131 . C13 . C14 . 126.447 no H131 . C13 . C12 . 126.447 no C14 . C13 . C12 . 107.1(3) yes H141 . C14 . C15 . 126.439 no H141 . C14 . C13 . 126.439 no C15 . C14 . C13 . 107.1(3) yes C16 . C15 . N3 . 125.9(3) yes C16 . C15 . C14 . 123.8(3) yes N3 . C15 . C14 . 110.1(3) yes C55 . C16 . C17 . 117.3(3) yes C55 . C16 . C15 . 117.4(3) yes C17 . C16 . C15 . 125.3(3) yes C18 . C17 . N4 . 110.0(3) yes C18 . C17 . C16 . 124.6(3) yes N4 . C17 . C16 . 125.3(3) yes H181 . C18 . C19 . 126.571 no H181 . C18 . C17 . 126.571 no C19 . C18 . C17 . 106.9(3) yes H191 . C19 . C20 . 126.345 no H191 . C19 . C18 . 126.345 no C20 . C19 . C18 . 107.3(3) yes N4 . C20 . C1 . 125.5(3) yes N4 . C20 . C19 . 109.4(3) yes C1 . C20 . C19 . 125.0(3) yes H211 . C21 . C21 2_666 117.727 no H211 . C21 . C1 . 117.727 no C21 2_666 C21 . C1 . 124.5(4) yes C32 . C22 . C27 . 119.3(3) yes C32 . C22 . C6 . 120.4(3) yes C27 . C22 . C6 . 120.2(3) yes C37 . C24 . C32 . 120.1(4) yes C37 . C24 . C25 . 122.1(3) yes C32 . C24 . C25 . 117.8(3) yes H251 . C25 . C26 . 118.702 no H251 . C25 . C24 . 118.702 no C26 . C25 . C24 . 122.6(3) yes C33 . C26 . C27 . 119.7(4) yes C33 . C26 . C25 . 122.6(4) yes C27 . C26 . C25 . 117.7(4) yes C133 . C26 . C27 . 121.8(5) yes C133 . C26 . C25 . 120.1(5) yes C27 . C26 . C25 . 117.7(4) yes H271 . C27 . C22 . 119.311 no H271 . C27 . C26 . 119.311 no C22 . C27 . C26 . 121.4(3) yes H321 . C32 . C22 . 119.393 no H321 . C32 . C24 . 119.393 no C22 . C32 . C24 . 121.2(4) yes C36 . C33 . C35 . 108.9(7) yes C36 . C33 . C34 . 111.1(8) yes C35 . C33 . C34 . 103.8(7) yes C36 . C33 . C26 . 113.7(7) yes C35 . C33 . C26 . 107.3(7) yes C34 . C33 . C26 . 111.5(6) yes H343 . C34 . H342 . 109.476 no H343 . C34 . H341 . 109.475 no H342 . C34 . H341 . 109.476 no H343 . C34 . C33 . 109.466 no H342 . C34 . C33 . 109.467 no H341 . C34 . C33 . 109.467 no H353 . C35 . H352 . 109.474 no H353 . C35 . H351 . 109.478 no H352 . C35 . H351 . 109.473 no H353 . C35 . C33 . 109.469 no H352 . C35 . C33 . 109.465 no H351 . C35 . C33 . 109.468 no H363 . C36 . H362 . 109.477 no H363 . C36 . H361 . 109.475 no H362 . C36 . H361 . 109.477 no H363 . C36 . C33 . 109.466 no H362 . C36 . C33 . 109.467 no H361 . C36 . C33 . 109.466 no C136 . C133 . C135 . 106.6(11) yes C136 . C133 . C134 . 105.9(10) yes C135 . C133 . C134 . 113.5(10) yes C136 . C133 . C26 . 110.0(9) yes C135 . C133 . C26 . 111.4(9) yes C134 . C133 . C26 . 109.3(8) yes H1343 . C134 . H1342 . 109.476 no H1343 . C134 . H1341 . 109.475 no H1342 . C134 . H1341 . 109.477 no H1343 . C134 . C133 . 109.466 no H1342 . C134 . C133 . 109.467 no H1341 . C134 . C133 . 109.467 no H1353 . C135 . H1352 . 109.474 no H1353 . C135 . H1351 . 109.479 no H1352 . C135 . H1351 . 109.472 no H1353 . C135 . C133 . 109.470 no H1352 . C135 . C133 . 109.464 no H1351 . C135 . C133 . 109.468 no H1363 . C136 . H1362 . 109.476 no H1363 . C136 . H1361 . 109.482 no H1362 . C136 . H1361 . 109.467 no H1363 . C136 . C133 . 109.473 no H1362 . C136 . C133 . 109.463 no H1361 . C136 . C133 . 109.467 no C40 . C37 . C39 . 109.2(4) yes C40 . C37 . C38 . 108.2(4) yes C39 . C37 . C38 . 108.1(4) yes C40 . C37 . C24 . 110.0(3) yes C39 . C37 . C24 . 109.1(3) yes C38 . C37 . C24 . 112.1(3) yes H383 . C38 . H382 . 109.476 no H383 . C38 . H381 . 109.475 no H382 . C38 . H381 . 109.476 no H383 . C38 . C37 . 109.467 no H382 . C38 . C37 . 109.467 no H381 . C38 . C37 . 109.467 no H393 . C39 . H392 . 109.476 no H393 . C39 . H391 . 109.475 no H392 . C39 . H391 . 109.475 no H393 . C39 . C37 . 109.467 no H392 . C39 . C37 . 109.467 no H391 . C39 . C37 . 109.467 no H403 . C40 . H402 . 109.476 no H403 . C40 . H401 . 109.476 no H402 . C40 . H401 . 109.476 no H403 . C40 . C37 . 109.466 no H402 . C40 . C37 . 109.467 no H401 . C40 . C37 . 109.467 no C46 . C41 . C42 . 119.4(3) yes C46 . C41 . C11 . 119.4(3) yes C42 . C41 . C11 . 121.1(3) yes H421 . C42 . C43 . 119.561 no H421 . C42 . C41 . 119.561 no C43 . C42 . C41 . 120.9(4) yes C47 . C43 . C44 . 120.6(3) yes C47 . C43 . C42 . 121.2(3) yes C44 . C43 . C42 . 118.3(3) yes H441 . C44 . C45 . 118.731 no H441 . C44 . C43 . 118.731 no C45 . C44 . C43 . 122.5(3) yes C51 . C45 . C46 . 120.1(3) yes C51 . C45 . C44 . 122.6(3) yes C46 . C45 . C44 . 117.3(4) yes H461 . C46 . C41 . 119.213 no H461 . C46 . C45 . 119.214 no C41 . C46 . C45 . 121.6(3) yes C50 . C47 . C49 . 110.0(5) yes C50 . C47 . C48 . 108.7(5) yes C49 . C47 . C48 . 106.5(5) yes C50 . C47 . C43 . 110.7(4) yes C49 . C47 . C43 . 108.2(4) yes C48 . C47 . C43 . 112.6(4) yes C150 . C47 . C149 . 107.1(9) yes C150 . C47 . C148 . 112.1(10) yes C149 . C47 . C148 . 108.8(10) yes C150 . C47 . C43 . 106.6(7) yes C149 . C47 . C43 . 112.0(8) yes C148 . C47 . C43 . 110.3(9) yes H483 . C48 . H482 . 109.477 no H483 . C48 . H481 . 109.476 no H482 . C48 . H481 . 109.476 no H483 . C48 . C47 . 109.466 no H482 . C48 . C47 . 109.466 no H481 . C48 . C47 . 109.466 no H493 . C49 . H492 . 109.476 no H493 . C49 . H491 . 109.476 no H492 . C49 . H491 . 109.476 no H493 . C49 . C47 . 109.466 no H492 . C49 . C47 . 109.467 no H491 . C49 . C47 . 109.467 no H503 . C50 . H502 . 109.475 no H503 . C50 . H501 . 109.476 no H502 . C50 . H501 . 109.476 no H503 . C50 . C47 . 109.467 no H502 . C50 . C47 . 109.467 no H501 . C50 . C47 . 109.467 no H1483 . C148 . H1482 . 109.476 no H1483 . C148 . H1481 . 109.477 no H1482 . C148 . H1481 . 109.476 no H1483 . C148 . C47 . 109.467 no H1482 . C148 . C47 . 109.466 no H1481 . C148 . C47 . 109.467 no H1493 . C149 . H1492 . 109.476 no H1493 . C149 . H1491 . 109.477 no H1492 . C149 . H1491 . 109.476 no H1493 . C149 . C47 . 109.467 no H1492 . C149 . C47 . 109.466 no H1491 . C149 . C47 . 109.467 no H1503 . C150 . H1502 . 109.476 no H1503 . C150 . H1501 . 109.476 no H1502 . C150 . H1501 . 109.475 no H1503 . C150 . C47 . 109.467 no H1502 . C150 . C47 . 109.466 no H1501 . C150 . C47 . 109.467 no C54 . C51 . C53 . 109.4(4) yes C54 . C51 . C52 . 109.2(4) yes C53 . C51 . C52 . 107.0(4) yes C54 . C51 . C45 . 108.5(4) yes C53 . C51 . C45 . 110.7(4) yes C52 . C51 . C45 . 112.0(3) yes H523 . C52 . H522 . 109.476 no H523 . C52 . H521 . 109.476 no H522 . C52 . H521 . 109.475 no H523 . C52 . C51 . 109.467 no H522 . C52 . C51 . 109.466 no H521 . C52 . C51 . 109.467 no H533 . C53 . H532 . 109.476 no H533 . C53 . H531 . 109.476 no H532 . C53 . H531 . 109.476 no H533 . C53 . C51 . 109.467 no H532 . C53 . C51 . 109.467 no H531 . C53 . C51 . 109.467 no H543 . C54 . H542 . 109.476 no H543 . C54 . H541 . 109.476 no H542 . C54 . H541 . 109.476 no H543 . C54 . C51 . 109.467 no H542 . C54 . C51 . 109.466 no H541 . C54 . C51 . 109.467 no C60 . C55 . C56 . 119.7(3) yes C60 . C55 . C16 . 120.4(3) yes C56 . C55 . C16 . 119.8(3) yes H561 . C56 . C57 . 119.554 no H561 . C56 . C55 . 119.554 no C57 . C56 . C55 . 120.9(4) yes C61 . C57 . C58 . 122.6(3) yes C61 . C57 . C56 . 119.6(4) yes C58 . C57 . C56 . 117.9(3) yes H581 . C58 . C59 . 118.785 no H581 . C58 . C57 . 118.785 no C59 . C58 . C57 . 122.4(3) yes C65 . C59 . C60 . 119.0(4) yes C65 . C59 . C58 . 122.9(4) yes C60 . C59 . C58 . 117.8(4) yes C165 . C59 . C60 . 122.3(5) yes C165 . C59 . C58 . 118.6(5) yes C60 . C59 . C58 . 117.8(4) yes H601 . C60 . C55 . 119.362 no H601 . C60 . C59 . 119.363 no C55 . C60 . C59 . 121.3(4) yes C64 . C61 . C63 . 110.8(4) yes C64 . C61 . C62 . 107.5(4) yes C63 . C61 . C62 . 107.8(4) yes C64 . C61 . C57 . 109.8(3) yes C63 . C61 . C57 . 109.0(3) yes C62 . C61 . C57 . 111.9(4) yes H623 . C62 . H622 . 109.476 no H623 . C62 . H621 . 109.476 no H622 . C62 . H621 . 109.476 no H623 . C62 . C61 . 109.467 no H622 . C62 . C61 . 109.466 no H621 . C62 . C61 . 109.467 no H633 . C63 . H632 . 109.476 no H633 . C63 . H631 . 109.476 no H632 . C63 . H631 . 109.475 no H633 . C63 . C61 . 109.467 no H632 . C63 . C61 . 109.466 no H631 . C63 . C61 . 109.466 no H643 . C64 . H642 . 109.476 no H643 . C64 . H641 . 109.476 no H642 . C64 . H641 . 109.475 no H643 . C64 . C61 . 109.467 no H642 . C64 . C61 . 109.467 no H641 . C64 . C61 . 109.466 no C68 . C65 . C67 . 109.4(6) yes C68 . C65 . C66 . 109.9(7) yes C67 . C65 . C66 . 106.8(7) yes C68 . C65 . C59 . 113.0(6) yes C67 . C65 . C59 . 105.1(6) yes C66 . C65 . C59 . 112.3(6) yes H663 . C66 . H662 . 109.476 no H663 . C66 . H661 . 109.476 no H662 . C66 . H661 . 109.475 no H663 . C66 . C65 . 109.467 no H662 . C66 . C65 . 109.466 no H661 . C66 . C65 . 109.466 no H673 . C67 . H672 . 109.476 no H673 . C67 . H671 . 109.475 no H672 . C67 . H671 . 109.476 no H673 . C67 . C65 . 109.467 no H672 . C67 . C65 . 109.467 no H671 . C67 . C65 . 109.467 no H683 . C68 . H682 . 109.476 no H683 . C68 . H681 . 109.476 no H682 . C68 . H681 . 109.476 no H683 . C68 . C65 . 109.466 no H682 . C68 . C65 . 109.467 no H681 . C68 . C65 . 109.466 no C168 . C165 . C167 . 109.1(10) yes C168 . C165 . C166 . 108.2(10) yes C167 . C165 . C166 . 110.2(10) yes C168 . C165 . C59 . 108.6(9) yes C167 . C165 . C59 . 113.8(8) yes C166 . C165 . C59 . 106.7(8) yes H1663 . C166 . H1662 . 109.476 no H1663 . C166 . H1661 . 109.476 no H1662 . C166 . H1661 . 109.475 no H1663 . C166 . C165 . 109.467 no H1662 . C166 . C165 . 109.466 no H1661 . C166 . C165 . 109.466 no H1673 . C167 . H1672 . 109.476 no H1673 . C167 . H1671 . 109.476 no H1672 . C167 . H1671 . 109.476 no H1673 . C167 . C165 . 109.467 no H1672 . C167 . C165 . 109.467 no H1671 . C167 . C165 . 109.467 no H1683 . C168 . H1682 . 109.475 no H1683 . C168 . H1681 . 109.476 no H1682 . C168 . H1681 . 109.477 no H1683 . C168 . C165 . 109.466 no H1682 . C168 . C165 . 109.466 no H1681 . C168 . C165 . 109.467 no C173 . N5 . C169 . 116.1(6) yes C173 . N5 . Zn1 . 118.1(4) yes C169 . N5 . Zn1 . 125.2(5) yes C73 . N5 . C69 . 117.1(6) yes C73 . N5 . Zn1 . 118.1(4) yes C69 . N5 . Zn1 . 123.2(4) yes H691 . C69 . C70 . 118.547 no H691 . C69 . N5 . 118.547 no C70 . C69 . N5 . 122.9(7) yes H701 . C70 . C71 . 120.094 no H701 . C70 . C69 . 120.095 no C71 . C70 . C69 . 119.8(8) yes H711 . C71 . C72 . 120.600 no H711 . C71 . C70 . 120.601 no C72 . C71 . C70 . 118.8(8) yes H721 . C72 . C73 . 120.810 no H721 . C72 . C71 . 120.810 no C73 . C72 . C71 . 118.4(8) yes H731 . C73 . C72 . 119.123 no H731 . C73 . N5 . 119.122 no C72 . C73 . N5 . 121.8(7) yes H1691 . C169 . C170 . 118.264 no H1691 . C169 . N5 . 118.264 no C170 . C169 . N5 . 123.5(9) yes H1701 . C170 . C171 . 119.492 no H1701 . C170 . C169 . 119.492 no C171 . C170 . C169 . 121.0(9) yes H1711 . C171 . C172 . 120.979 no H1711 . C171 . C170 . 120.979 no C172 . C171 . C170 . 118.0(9) yes H1721 . C172 . C173 . 120.484 no H1721 . C172 . C171 . 120.484 no C173 . C172 . C171 . 119.0(9) yes H1731 . C173 . C172 . 119.245 no H1731 . C173 . N5 . 119.245 no C172 . C173 . N5 . 121.5(8) yes Cl1 . C74 . C79 . 118.2(6) yes Cl1 . C74 . C75 . 118.0(7) yes C79 . C74 . C75 . 123.9(8) yes H751 . C75 . C76 . 120.890 no H751 . C75 . C74 . 120.890 no C76 . C75 . C74 . 118.2(10) yes H761 . C76 . C77 . 118.692 no H761 . C76 . C75 . 118.693 no C77 . C76 . C75 . 122.6(12) yes H771 . C77 . C78 . 120.781 no H771 . C77 . C76 . 120.780 no C78 . C77 . C76 . 118.4(10) yes H781 . C78 . C79 . 119.844 no H781 . C78 . C77 . 119.843 no C79 . C78 . C77 . 120.3(10) yes H791 . C79 . C78 . 121.744 no H791 . C79 . C74 . 121.744 no C78 . C79 . C74 . 116.5(9) yes Cl2 . C80 . C85 . 119.3(8) yes Cl2 . C80 . C81 . 120.1(7) yes C85 . C80 . C81 . 120.5(9) yes H811 . C81 . C82 . 120.167 no H811 . C81 . C80 . 120.166 no C82 . C81 . C80 . 119.7(9) yes H821 . C82 . C83 . 119.954 no H821 . C82 . C81 . 119.953 no C83 . C82 . C81 . 120.1(9) yes H831 . C83 . C84 . 119.932 no H831 . C83 . C82 . 119.926 no C84 . C83 . C82 . 120.1(9) yes H841 . C84 . C85 . 120.021 no H841 . C84 . C83 . 120.004 no C85 . C84 . C83 . 120.0(10) yes H851 . C85 . C80 . 120.590 no H851 . C85 . C84 . 120.584 no C80 . C85 . C84 . 118.8(9) yes