# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year 2012 #TrackingRef 'CrystallographicData.cif' #============================================================================== _publ_contact_author 'Harry L. Anderson' _publ_contact_author_email harry.anderson@chem.ox.ac.uk _publ_contact_author_phone '+44 1865 275704' _contact_author_fax '+44 1865 285002' loop_ _publ_author_name _publ_author_address M.Pawlicki ; Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; M.Morisue ; Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; N.K.S.Davis ; Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; D.G.McLean ; Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson AFB, OH 45433, USA. ; J.E.Haley ; Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson AFB, OH 45433, USA. ; ; E.Beuerman ; ; Physics Department, Montana State University, Bozeman, MT 58717, USA. ; M.Drobizhev ; Physics Department, Montana State University, Bozeman, MT 58717, USA. ; A.Rebane ; Physics Department, Montana State University, Bozeman, MT 58717, USA. ; A.L.Thompson ; Chemical Crystallography, Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; S.I.Pascu ; Department of Chemistry, University of Bath, Bath BA2 7AY. UK. ; 'Accorsi Gianluca' ; Molecular Photoscience Group, Istituto per la Sintesi Organica e la Fotoreattivit\`a (ISOF), Consiglio Nazionale delle Ricerche, Via Gobetti 101, 40129 Bologna, Italy. ; ; A.Nicola ; ; Molecular Photoscience Group, Istituto per la Sintesi Organica e la Fotoreattivit\`a (ISOF), Consiglio Nazionale delle Ricerche, Via Gobetti 101, 40129 Bologna, Italy. ; H.L.Anderson ; Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; _journal_volume ? _journal_page_first ? _journal_page_last ? _ccdc_journal_depnumber ? _publ_section_title ; Engineering \p-Conjugation in Para-Phenylene-Linked-Porphyrin Tapes ; #============================================================================== data_3a _database_code_depnum_ccdc_archive 'CCDC 860947' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 10-05-05 _audit_creation_method CRYSTALS_ver_12.82 _oxford_structure_analysis_title dimer_1 _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 10.3370(20) _cell_length_b 15.4310(30) _cell_length_c 19.6110(40) _cell_angle_alpha 82.820(30) _cell_angle_beta 84.350(30) _cell_angle_gamma 82.950(30) _cell_volume 3069.2(11) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 _chemical_formula_sum 'C122 H124 Br2 Cl12 N8 O4 Zn2' _chemical_formula_moiety 'C122 H124 Br2 Cl12 N8 O4 Zn2' _chemical_compound_source . _chemical_formula_weight 2482.27 _cell_measurement_reflns_used 18383 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 100(2) _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_meas 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1278 _exptl_absorpt_coefficient_mu 1.356 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.890 _exptl_absorpt_correction_T_max 0.950 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q _computing_data_collection 'COLLECT. Nonius (1997-2001).' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 100(2) _diffrn_reflns_number 18383 _reflns_number_total 11702 _diffrn_reflns_av_R_equivalents 0.032 # Number of reflections with Friedels Law is 11702 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 12473 _diffrn_reflns_theta_min 5.151 _diffrn_reflns_theta_max 26.418 _diffrn_measured_fraction_theta_max 0.929 _diffrn_reflns_theta_full 25.097 _diffrn_measured_fraction_theta_full 0.951 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _reflns_limit_h_min -12 _reflns_limit_h_max 12 _reflns_limit_k_min -18 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.34 _refine_diff_density_max 2.11 _refine_ls_number_reflns 5843 _refine_ls_number_restraints 210 _refine_ls_number_parameters 654 #_refine_ls_R_factor_ref 0.1146 _refine_ls_wR_factor_ref 0.1167 _refine_ls_goodness_of_fit_ref 1.1051 #_reflns_number_all 11702 _refine_ls_R_factor_all 0.1905 _refine_ls_wR_factor_all 0.1725 # 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 5843 _refine_ls_R_factor_gt 0.1146 _refine_ls_wR_factor_gt 0.1167 _refine_ls_shift/su_max 0.038614 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _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: 2.14 0.718 1.38 ; _diffrn_special_details ; The small crystal size, large unit cell and high degree of disorder within the crystl gave rise to very weak scattering. ; _refine_special_details ; Due to the low number of observed data, anisotropic atomic displacement parameters were only included in the model for the porphyrin cores The bromine atom is rotationally disordered: an additional site was identified and refined as bromine but with less than 10% occupancy There are two molecules of disordered CHCl3 in the asymmetric unit. Hydrogen atoms attached to a metanol molecule could not be identified by examination of a difference Fourier map. All tert-butyl groups were refined with restrains as rotationally disordered over two positions with partial occupancies. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry ; # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of G\"ottingen, Federal Republic of Germany. Watkin D.J. (1994). Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.03457(10) 0.28745(7) 0.40549(6) 0.0379 1.0000 Uani . . . . . . N1 N -0.1481(7) 0.3228(5) 0.4532(4) 0.0377 1.0000 Uani . . . . . . N2 N -0.0390(7) 0.3244(5) 0.3107(4) 0.0420 1.0000 Uani . . . . . . N3 N 0.1925(7) 0.2195(5) 0.3562(4) 0.0380 1.0000 Uani . . . . . . N4 N 0.0880(7) 0.2210(5) 0.4974(4) 0.0381 1.0000 Uani . . . . . . Br1 Br 0.56438(11) 0.20328(7) 0.48826(7) 0.0486 0.9070 Uani D U . 1 1 . Br101 Br 0.7773(9) 0.0635(8) 0.5279(7) 0.0570 0.0930 Uani D U . 1 2 . C1 C -0.1793(9) 0.3180(6) 0.5232(5) 0.0381 1.0000 Uani . . . . . . C2 C -0.3056(9) 0.3690(7) 0.5352(6) 0.0458 1.0000 Uani . . . . . . C3 C -0.3505(8) 0.4008(6) 0.4743(5) 0.0393 1.0000 Uani . . . . . . C4 C -0.2510(9) 0.3719(6) 0.4222(5) 0.0410 1.0000 Uani . . . . . . C5 C -0.2597(9) 0.3880(7) 0.3507(5) 0.0435 1.0000 Uani . . . . . . C6 C -0.1627(10) 0.3668(7) 0.2995(5) 0.0444 1.0000 Uani . . . . . . C7 C -0.1753(11) 0.3824(8) 0.2264(6) 0.0540 1.0000 Uani . . . . . . C8 C -0.0618(11) 0.3494(8) 0.1946(5) 0.0558 1.0000 Uani . . . . . . C9 C 0.0244(10) 0.3137(7) 0.2468(5) 0.0464 1.0000 Uani . . . . . . C10 C 0.1484(10) 0.2683(7) 0.2356(5) 0.0460 1.0000 Uani . . . . . . C11 C 0.2267(9) 0.2234(6) 0.2863(5) 0.0418 1.0000 Uani . . . . . . C12 C 0.3515(11) 0.1730(8) 0.2726(5) 0.0509 1.0000 Uani . . . . . . C13 C 0.3937(9) 0.1368(7) 0.3344(6) 0.0480 1.0000 Uani . . . . . . C14 C 0.2922(9) 0.1656(6) 0.3865(5) 0.0408 1.0000 Uani . . . . . . C15 C 0.2949(9) 0.1375(6) 0.4573(5) 0.0376 1.0000 Uani . . . . . . C16 C 0.1993(9) 0.1626(6) 0.5080(5) 0.0413 1.0000 Uani . . . . . . C17 C 0.2001(9) 0.1309(6) 0.5806(5) 0.0406 1.0000 Uani . . . . . . C18 C 0.0899(10) 0.1692(7) 0.6133(5) 0.0435 1.0000 Uani . . . . . . C19 C 0.0197(9) 0.2236(7) 0.5617(5) 0.0401 1.0000 Uani . . . . . . C20 C -0.1050(9) 0.2706(6) 0.5738(5) 0.0417 1.0000 Uani . . . . . . C21 C -0.1641(9) 0.2621(7) 0.6467(5) 0.0443 1.0000 Uani . . . . . . C22 C -0.1049(10) 0.2899(6) 0.6993(5) 0.0450 1.0000 Uani . . . . . . C23 C -0.1528(12) 0.2771(8) 0.7673(6) 0.0650 1.0000 Uani D U . . . . C24 C -0.2710(10) 0.2368(7) 0.7830(5) 0.0502 1.0000 Uani . . . . . . C25 C -0.3332(8) 0.2105(7) 0.7316(7) 0.0627 1.0000 Uani D U . . . . C26 C -0.2787(10) 0.2234(7) 0.6631(5) 0.0438 1.0000 Uani . . . . . . C27 C -0.3887(10) 0.4327(6) 0.3259(7) 0.0642 1.0000 Uani D U . . . . C28 C -0.4945(8) 0.3845(7) 0.3307(7) 0.0654 1.0000 Uani D U . . . . C29 C -0.6121(9) 0.4220(6) 0.3060(7) 0.0663 1.0000 Uani D U . . . . C30 C -0.6245(10) 0.5086(6) 0.2763(7) 0.0668 1.0000 Uani D U . . . . C31 C -0.5188(8) 0.5573(7) 0.2688(7) 0.0666 1.0000 Uani D U . . . . C32 C -0.4032(9) 0.5190(6) 0.2954(7) 0.0656 1.0000 Uani D U . . . . C33 C 0.1922(10) 0.2576(7) 0.1615(5) 0.0469 1.0000 Uani . . . . . . C34 C 0.2249(11) 0.3285(7) 0.1148(6) 0.0528 1.0000 Uani . . . . . . C35 C 0.2592(15) 0.3201(7) 0.0457(6) 0.0742 1.0000 Uani D U . . . . C36 C 0.2563(13) 0.2398(10) 0.0234(6) 0.0672 1.0000 Uani . . . . . . C37 C 0.2255(15) 0.1662(6) 0.0674(7) 0.0781 1.0000 Uani D U . . . . C38 C 0.1932(10) 0.1775(8) 0.1366(5) 0.0504 1.0000 Uani . . . . . . C39 C 0.4008(9) 0.0689(6) 0.4795(5) 0.0384 1.0000 Uani . . . . . . C40 C 0.5239(9) 0.0878(3) 0.4943(6) 0.0472 1.0000 Uani D U . . . . C41 C 0.6216(9) 0.0200(7) 0.5156(6) 0.0555 1.0000 Uani D U . . . . C42 C 0.0546(11) 0.4918(5) 0.3941(7) 0.0635 1.0000 Uani D U . . . . C43 C -0.7094(14) 0.3682(9) 0.5630(6) 0.0785 1.0000 Uani D U . . . . O1 O 0.1121(7) 0.4041(4) 0.4147(5) 0.0619 1.0000 Uani D U . 1 1 . O20 O -0.739(3) 0.4319(16) 0.5053(12) 0.0786 0.3333 Uani D U . 1 2 . O21 O -0.6795(13) 0.3785(10) 0.4896(6) 0.0787 0.6667 Uani D U . 1 1 . C110 C -0.0786(11) 0.3056(7) 0.8240(5) 0.0664 1.0000 Uani D U . . . . C130 C -0.4598(6) 0.1651(5) 0.7470(4) 0.0644 1.0000 Uani D U . . . . C124 C 0.2901(11) 0.3998(6) -0.0067(5) 0.0761 1.0000 Uani D U . . . . C117 C 0.2269(12) 0.0758(6) 0.0411(5) 0.0793 1.0000 Uani D U . . . . C101 C -0.5629(10) 0.2134(6) 0.7002(5) 0.064(3) 1.0000 Uiso D U . . . . C102 C -0.5145(11) 0.1665(7) 0.8227(4) 0.069(3) 1.0000 Uiso D U . . . . C103 C -0.4310(11) 0.0693(5) 0.7313(5) 0.073(3) 1.0000 Uiso D U . . . . C104 C 0.0242(18) 0.2272(11) 0.8415(11) 0.065(4) 0.5000 Uiso D U . 1 1 . C105 C -0.1718(19) 0.3201(15) 0.8886(9) 0.075(5) 0.5000 Uiso D U . 1 1 . C106 C -0.009(2) 0.3883(10) 0.8019(13) 0.086(6) 0.5000 Uiso D U . 1 1 . C107 C 0.071(2) 0.2535(16) 0.8155(13) 0.057(6) 0.5000 Uiso . . . 1 2 . C108 C -0.123(2) 0.2782(17) 0.8956(13) 0.061(6) 0.5000 Uiso . . . 1 2 . C109 C -0.059(2) 0.4018(14) 0.8121(12) 0.050(5) 0.5000 Uiso . . . 1 2 . C111 C 0.0778(12) 0.075(2) 0.0531(14) 0.108(6) 0.4200 Uiso D U . 1 1 . C112 C 0.294(3) -0.0032(13) 0.0853(11) 0.080(5) 0.4200 Uiso D U . 1 1 . C113 C 0.269(3) 0.0675(18) -0.0354(6) 0.078(5) 0.4200 Uiso D U . 1 1 . C114 C 0.1709(17) 0.0836(12) -0.0294(6) 0.063(4) 0.5800 Uiso D U . 1 2 . C115 C 0.1591(19) 0.0069(13) 0.0908(8) 0.090(5) 0.5800 Uiso D U . 1 2 . C116 C 0.3743(12) 0.0454(16) 0.0325(10) 0.109(6) 0.5800 Uiso D U . 1 2 . C118 C 0.368(2) 0.4636(15) 0.0225(12) 0.070(5) 0.4300 Uiso D U . 1 1 . C119 C 0.1473(13) 0.4407(18) -0.0102(15) 0.105(6) 0.4300 Uiso D U . 1 1 . C120 C 0.350(2) 0.3852(18) -0.0798(8) 0.076(5) 0.4300 Uiso D U . 1 1 . C121 C 0.4285(13) 0.3725(15) -0.0388(11) 0.099(5) 0.5700 Uiso D U . 1 2 . C122 C 0.291(2) 0.4853(10) 0.0259(10) 0.082(5) 0.5700 Uiso D U . 1 2 . C123 C 0.1952(17) 0.4164(13) -0.0637(9) 0.079(5) 0.5700 Uiso D U . 1 2 . C125 C -0.2824(7) 0.2047(5) 0.1496(4) 0.186(3) 1.0000 Uiso D U . . . . C126 C -0.0320(8) 0.1019(5) 0.3287(4) 0.174(2) 1.0000 Uiso D U . . . . Cl1 Cl 0.0410(15) 0.0147(8) 0.2776(6) 0.174(3) 0.5000 Uiso D U . 1 1 . Cl2 Cl -0.2099(9) 0.1191(10) 0.3299(7) 0.175(3) 0.5000 Uiso D U . 1 1 . Cl3 Cl -0.0064(13) 0.0530(9) 0.4167(4) 0.176(3) 0.5000 Uiso D U . 1 1 . Cl4 Cl 0.0956(10) 0.0091(8) 0.3269(7) 0.169(3) 0.5000 Uiso D U . 1 2 . Cl5 Cl -0.1551(11) 0.0691(10) 0.2794(6) 0.178(3) 0.5000 Uiso D U . 1 2 . Cl6 Cl -0.1061(12) 0.0868(9) 0.4170(4) 0.175(3) 0.5000 Uiso D U . 1 2 . Cl7 Cl -0.4114(11) 0.2785(8) 0.1088(8) 0.190(3) 0.5000 Uiso D U . 1 2 . Cl8 Cl -0.3653(13) 0.1146(6) 0.1290(8) 0.187(3) 0.5000 Uiso D U . 1 1 . Cl9 Cl -0.1582(10) 0.1899(9) 0.0779(6) 0.186(3) 0.5000 Uiso D U . 1 2 . Cl10 Cl -0.1939(12) 0.2389(9) 0.0673(6) 0.189(3) 0.5000 Uiso D U . 1 1 . Cl11 Cl -0.4159(11) 0.2932(6) 0.1563(8) 0.181(3) 0.5000 Uiso D U . 1 1 . Cl12 Cl -0.3505(12) 0.0996(6) 0.1627(8) 0.186(3) 0.5000 Uiso D U . 1 2 . H21 H -0.3481 0.3793 0.5794 0.0512 1.0000 Uiso . . . . . . H400 H -0.4319 0.4324 0.4663 0.0473 1.0000 Uiso . . . . . . H71 H -0.2495 0.4121 0.2050 0.0632 1.0000 Uiso . . . . . . H81 H -0.0432 0.3482 0.1464 0.0662 1.0000 Uiso . . . . . . H121 H 0.3961 0.1671 0.2295 0.0590 1.0000 Uiso . . . . . . H131 H 0.4713 0.0998 0.3426 0.0560 1.0000 Uiso . . . . . . H171 H 0.2650 0.0902 0.6012 0.0471 1.0000 Uiso . . . . . . H181 H 0.0651 0.1604 0.6606 0.0521 1.0000 Uiso . . . . . . H221 H -0.0269 0.3189 0.6870 0.0531 1.0000 Uiso . . . . . . H241 H -0.3073 0.2269 0.8303 0.0601 1.0000 Uiso . . . . . . H261 H -0.3221 0.2061 0.6268 0.0491 1.0000 Uiso . . . . . . H281 H -0.4863 0.3258 0.3513 0.0781 1.0000 Uiso . . . . . . H291 H -0.6824 0.3882 0.3074 0.0782 1.0000 Uiso . . . . . . H301 H -0.7054 0.5346 0.2617 0.0781 1.0000 Uiso . . . . . . H311 H -0.5259 0.6159 0.2468 0.0780 1.0000 Uiso . . . . . . H321 H -0.3323 0.5527 0.2933 0.0780 1.0000 Uiso . . . . . . H341 H 0.2259 0.3842 0.1329 0.0641 1.0000 Uiso . . . . . . H361 H 0.2819 0.2327 -0.0238 0.0841 1.0000 Uiso . . . . . . H381 H 0.1723 0.1282 0.1683 0.0581 1.0000 Uiso . . . . . . H1011 H -0.6386 0.1816 0.7070 0.0992 1.0000 Uiso . . . . . . H1012 H -0.5860 0.2719 0.7123 0.0990 1.0000 Uiso . . . . . . H1013 H -0.5271 0.2144 0.6524 0.0991 1.0000 Uiso . . . . . . H1021 H -0.5892 0.1332 0.8313 0.1030 1.0000 Uiso . . . . . . H1022 H -0.5439 0.2267 0.8316 0.1031 1.0000 Uiso . . . . . . H1023 H -0.4498 0.1413 0.8534 0.1030 1.0000 Uiso . . . . . . H1031 H -0.5113 0.0425 0.7373 0.1080 1.0000 Uiso . . . . . . H1032 H -0.3710 0.0370 0.7638 0.1079 1.0000 Uiso . . . . . . H1033 H -0.3927 0.0673 0.6852 0.1081 1.0000 Uiso . . . . . . H411 H 0.7027 0.0342 0.5263 0.0696 1.0000 Uiso . . . . . . H421 H 0.1039 0.5331 0.4036 0.0744 1.0000 Uiso . . . . . . H422 H -0.0301 0.5010 0.4193 0.0744 1.0000 Uiso . . . . . . H423 H 0.0396 0.4987 0.3476 0.0744 1.0000 Uiso . . . . . . H1091 H -0.0118 0.4199 0.8497 0.0636 0.5000 Uiso . . . 1 2 . H1092 H -0.1472 0.4409 0.8113 0.0636 0.5000 Uiso . . . 1 2 . H1093 H -0.0083 0.4178 0.7665 0.0636 0.5000 Uiso . . . 1 2 . H1061 H 0.0345 0.4032 0.8414 0.0989 0.5000 Uiso . . . 1 1 . H1062 H -0.0771 0.4399 0.7883 0.0989 0.5000 Uiso . . . 1 1 . H1063 H 0.0550 0.3797 0.7619 0.0989 0.5000 Uiso . . . 1 1 . H1071 H 0.1288 0.2641 0.8495 0.0679 0.5000 Uiso . . . 1 2 . H1072 H 0.0666 0.1848 0.8208 0.0679 0.5000 Uiso . . . 1 2 . H1073 H 0.1155 0.2662 0.7670 0.0679 0.5000 Uiso . . . 1 2 . H1041 H 0.0752 0.2435 0.8798 0.0834 0.5000 Uiso . . . 1 1 . H1042 H -0.0202 0.1750 0.8603 0.0834 0.5000 Uiso . . . 1 1 . H1043 H 0.0847 0.2167 0.8013 0.0834 0.5000 Uiso . . . 1 1 . H1081 H -0.0695 0.3006 0.9283 0.0762 0.5000 Uiso . . . 1 2 . H1082 H -0.2182 0.3029 0.9061 0.0762 0.5000 Uiso . . . 1 2 . H1083 H -0.1178 0.2127 0.9050 0.0762 0.5000 Uiso . . . 1 2 . H1051 H -0.1290 0.3390 0.9242 0.0935 0.5000 Uiso . . . 1 1 . H1052 H -0.2478 0.3675 0.8740 0.0935 0.5000 Uiso . . . 1 1 . H1053 H -0.2143 0.2647 0.9045 0.0935 0.5000 Uiso . . . 1 1 . H1111 H 0.0479 0.0242 0.0362 0.1246 0.4200 Uiso . . . 1 1 . H1112 H 0.0444 0.0821 0.1007 0.1246 0.4200 Uiso . . . 1 1 . H1113 H 0.0343 0.1314 0.0224 0.1246 0.4200 Uiso . . . 1 1 . H1151 H 0.1643 -0.0497 0.0687 0.1086 0.5800 Uiso . . . 1 2 . H1152 H 0.2031 -0.0061 0.1345 0.1086 0.5800 Uiso . . . 1 2 . H1153 H 0.0642 0.0276 0.1015 0.1086 0.5800 Uiso . . . 1 2 . H1121 H 0.2825 -0.0587 0.0663 0.0962 0.4200 Uiso . . . 1 1 . H1122 H 0.3787 0.0040 0.0931 0.0962 0.4200 Uiso . . . 1 1 . H1123 H 0.2354 -0.0075 0.1341 0.0962 0.4200 Uiso . . . 1 1 . H1161 H 0.3882 -0.0120 0.0148 0.1262 0.5800 Uiso . . . 1 2 . H1162 H 0.4102 0.0425 0.0782 0.1262 0.5800 Uiso . . . 1 2 . H1163 H 0.4163 0.0907 -0.0009 0.1262 0.5800 Uiso . . . 1 2 . H1131 H 0.2654 0.0027 -0.0431 0.0981 0.4200 Uiso . . . 1 1 . H1132 H 0.3635 0.0783 -0.0443 0.0981 0.4200 Uiso . . . 1 1 . H1133 H 0.2137 0.1057 -0.0654 0.0981 0.4200 Uiso . . . 1 1 . H1141 H 0.1721 0.0236 -0.0445 0.0770 0.5800 Uiso . . . 1 2 . H1142 H 0.2220 0.1207 -0.0641 0.0770 0.5800 Uiso . . . 1 2 . H1143 H 0.0761 0.1111 -0.0257 0.0770 0.5800 Uiso . . . 1 2 . H1191 H 0.1406 0.4944 -0.0442 0.1260 0.4300 Uiso . . . 1 1 . H1192 H 0.1070 0.4539 0.0356 0.1260 0.4300 Uiso . . . 1 1 . H1193 H 0.0937 0.3961 -0.0272 0.1260 0.4300 Uiso . . . 1 1 . H1231 H 0.2144 0.4668 -0.0974 0.0982 0.5700 Uiso . . . 1 2 . H1232 H 0.1010 0.4276 -0.0423 0.0982 0.5700 Uiso . . . 1 2 . H1233 H 0.1989 0.3619 -0.0884 0.0982 0.5700 Uiso . . . 1 2 . H1201 H 0.3621 0.4425 -0.1077 0.0957 0.4300 Uiso . . . 1 1 . H1202 H 0.4348 0.3475 -0.0773 0.0957 0.4300 Uiso . . . 1 1 . H1203 H 0.2884 0.3540 -0.1034 0.0957 0.4300 Uiso . . . 1 1 . H1211 H 0.4534 0.4230 -0.0753 0.1189 0.5700 Uiso . . . 1 2 . H1212 H 0.4902 0.3634 -0.0036 0.1189 0.5700 Uiso . . . 1 2 . H1213 H 0.4282 0.3196 -0.0628 0.1189 0.5700 Uiso . . . 1 2 . H1181 H 0.3813 0.5146 -0.0152 0.0844 0.4300 Uiso . . . 1 1 . H1182 H 0.3119 0.4889 0.0620 0.0844 0.4300 Uiso . . . 1 1 . H1183 H 0.4498 0.4343 0.0363 0.0844 0.4300 Uiso . . . 1 1 . H1221 H 0.3076 0.5342 -0.0111 0.0997 0.5700 Uiso . . . 1 2 . H1222 H 0.3543 0.4773 0.0600 0.0997 0.5700 Uiso . . . 1 2 . H1223 H 0.1987 0.5009 0.0494 0.0997 0.5700 Uiso . . . 1 2 . H1251 H -0.2510 0.2242 0.1922 0.2321 0.5000 Uiso . . . 1 1 . H1252 H -0.2283 0.1892 0.1909 0.2321 0.5000 Uiso . . . 1 2 . H1261 H -0.0031 0.1606 0.3136 0.2104 0.5000 Uiso . . . 1 1 . H1262 H -0.0031 0.1606 0.3136 0.2104 0.5000 Uiso . . . 1 2 . H11 H 0.1896 0.3994 0.4327 0.0732 1.0000 Uiso . . . . . . 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 0.0328(6) 0.0424(7) 0.0356(6) 0.0008(5) -0.0044(5) 0.0026(5) N1 0.032(4) 0.041(4) 0.039(5) -0.007(4) -0.004(3) -0.001(3) N2 0.036(4) 0.050(5) 0.036(5) -0.002(4) -0.002(3) 0.007(4) N3 0.040(4) 0.035(4) 0.039(5) -0.003(4) -0.005(4) -0.001(3) N4 0.036(4) 0.037(4) 0.040(5) -0.003(4) -0.004(3) -0.002(3) Br1 0.0434(7) 0.0332(6) 0.0703(9) -0.0015(6) -0.0143(6) -0.0049(5) Br101 0.042(4) 0.057(5) 0.074(6) -0.012(4) -0.013(4) -0.003(4) C1 0.032(5) 0.036(5) 0.046(6) -0.005(4) 0.000(4) -0.005(4) C2 0.037(5) 0.044(6) 0.055(7) -0.009(5) -0.003(5) 0.004(4) C3 0.026(4) 0.047(6) 0.045(6) -0.011(5) -0.005(4) 0.002(4) C4 0.036(5) 0.038(5) 0.046(6) 0.000(4) -0.006(4) 0.005(4) C5 0.040(5) 0.042(5) 0.047(6) 0.002(5) -0.007(4) -0.002(4) C6 0.045(5) 0.044(6) 0.041(6) 0.002(5) -0.007(4) 0.007(4) C7 0.050(6) 0.063(7) 0.044(6) 0.009(5) -0.012(5) 0.005(5) C8 0.057(7) 0.069(8) 0.035(6) 0.002(5) -0.001(5) 0.009(6) C9 0.047(6) 0.050(6) 0.039(6) 0.003(5) -0.006(5) -0.003(5) C10 0.050(6) 0.055(6) 0.030(5) 0.000(5) -0.003(4) 0.001(5) C11 0.040(5) 0.036(5) 0.047(6) -0.002(4) 0.004(4) 0.001(4) C12 0.054(6) 0.062(7) 0.036(6) -0.006(5) -0.004(5) 0.000(5) C13 0.037(5) 0.046(6) 0.057(7) -0.009(5) -0.002(5) 0.012(4) C14 0.033(5) 0.044(6) 0.046(6) -0.006(5) -0.005(4) -0.007(4) C15 0.033(5) 0.035(5) 0.044(6) 0.001(4) -0.008(4) -0.003(4) C16 0.041(5) 0.038(5) 0.044(6) 0.001(4) -0.009(4) -0.003(4) C17 0.035(5) 0.042(5) 0.044(6) 0.004(4) -0.010(4) -0.001(4) C18 0.041(5) 0.048(6) 0.040(6) -0.003(5) -0.003(4) -0.005(4) C19 0.038(5) 0.047(6) 0.034(5) -0.002(4) -0.005(4) -0.002(4) C20 0.035(5) 0.038(5) 0.052(6) -0.011(5) 0.001(4) -0.003(4) C21 0.037(5) 0.052(6) 0.038(6) -0.001(5) 0.003(4) 0.007(5) C22 0.043(5) 0.041(6) 0.050(6) -0.004(5) -0.010(5) 0.003(4) C23 0.079(6) 0.071(5) 0.047(5) -0.009(4) -0.024(4) 0.002(4) C24 0.049(6) 0.060(7) 0.039(6) -0.006(5) -0.008(5) 0.010(5) C25 0.047(4) 0.065(4) 0.070(4) -0.001(4) 0.004(3) 0.002(4) C26 0.046(6) 0.043(6) 0.040(6) -0.006(4) -0.001(4) 0.006(5) C27 0.053(3) 0.059(3) 0.080(4) -0.005(3) -0.023(3) 0.010(3) C28 0.053(3) 0.061(3) 0.081(4) -0.005(3) -0.023(3) 0.009(3) C29 0.054(3) 0.062(3) 0.082(4) -0.005(3) -0.024(3) 0.009(3) C30 0.054(3) 0.062(3) 0.082(4) -0.004(3) -0.024(3) 0.011(3) C31 0.055(3) 0.061(3) 0.082(4) -0.004(3) -0.024(3) 0.011(3) C32 0.054(3) 0.060(3) 0.081(4) -0.004(3) -0.024(3) 0.011(3) C33 0.042(5) 0.060(7) 0.037(6) -0.010(5) 0.001(4) 0.004(5) C34 0.057(7) 0.056(7) 0.046(6) -0.002(5) -0.011(5) -0.004(5) C35 0.093(5) 0.073(5) 0.059(5) 0.009(4) -0.006(4) -0.034(5) C36 0.070(8) 0.091(10) 0.041(6) 0.003(6) -0.010(6) -0.014(7) C37 0.106(6) 0.065(5) 0.072(5) -0.019(4) -0.026(4) -0.015(5) C38 0.046(6) 0.062(7) 0.040(6) 0.002(5) 0.002(5) -0.007(5) C39 0.038(5) 0.044(6) 0.028(5) 0.003(4) 0.004(4) 0.003(4) C40 0.0428(19) 0.0321(16) 0.068(2) -0.0025(19) -0.0146(19) -0.0045(17) C41 0.041(4) 0.056(5) 0.072(6) -0.012(4) -0.013(4) -0.003(4) C42 0.059(4) 0.036(3) 0.095(5) 0.004(3) -0.022(4) -0.003(3) C43 0.070(6) 0.081(7) 0.086(6) 0.001(6) -0.027(6) -0.008(5) O1 0.057(4) 0.035(3) 0.094(5) 0.003(3) -0.022(4) -0.004(3) O20 0.071(7) 0.081(7) 0.086(6) 0.001(6) -0.027(6) -0.008(5) O21 0.070(6) 0.081(7) 0.086(6) 0.001(6) -0.026(6) -0.008(5) C110 0.081(6) 0.072(5) 0.048(5) -0.009(4) -0.025(4) 0.001(4) C130 0.048(4) 0.067(4) 0.073(4) -0.001(4) 0.004(3) 0.001(4) C124 0.095(5) 0.073(5) 0.061(5) 0.010(4) -0.005(4) -0.034(5) C117 0.107(6) 0.066(5) 0.073(5) -0.019(4) -0.025(4) -0.016(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.2979(10) 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 . N1 . 2.066(7) yes Zn1 . N2 . 2.066(8) yes Zn1 . N3 . 2.055(8) yes Zn1 . N4 . 2.049(8) yes Zn1 . O1 . 2.093(7) yes N1 . C1 . 1.373(12) yes N1 . C4 . 1.374(11) yes N2 . C6 . 1.387(12) yes N2 . C9 . 1.374(13) yes N3 . C11 . 1.378(13) yes N3 . C14 . 1.377(12) yes N4 . C16 . 1.387(12) yes N4 . C19 . 1.386(12) yes Br1 . C40 . 1.8664(19) yes Br101 . Cl6 1_655 2.389(16) yes Br101 . C41 . 1.866(2) yes Br101 . H411 . 0.945 no C1 . C2 . 1.453(13) yes C1 . C20 . 1.394(14) yes C2 . C3 . 1.337(14) yes C2 . H21 . 0.956 no C3 . C4 . 1.447(13) yes C3 . H400 . 0.936 no C4 . C5 . 1.402(14) yes C5 . C6 . 1.388(14) yes C5 . C27 . 1.520(13) yes C6 . C7 . 1.440(14) yes C7 . C8 . 1.346(15) yes C7 . H71 . 0.950 no C8 . C9 . 1.437(14) yes C8 . H81 . 0.948 no C9 . C10 . 1.395(14) yes C10 . C11 . 1.405(14) yes C10 . C33 . 1.502(14) yes C11 . C12 . 1.441(14) yes C12 . C13 . 1.358(15) yes C12 . H121 . 0.932 no C13 . C14 . 1.461(14) yes C13 . H131 . 0.941 no C14 . C15 . 1.403(14) yes C15 . C16 . 1.387(13) yes C15 . C39 . 1.485(12) yes C16 . C17 . 1.447(14) yes C17 . C18 . 1.358(14) yes C17 . H171 . 0.946 no C18 . C19 . 1.427(13) yes C18 . H181 . 0.936 no C19 . C20 . 1.414(13) yes C20 . C21 . 1.494(14) yes C21 . C22 . 1.387(14) yes C21 . C26 . 1.383(15) yes C22 . C23 . 1.376(16) yes C22 . H221 . 0.965 no C23 . C24 . 1.428(17) yes C23 . C110 . 1.545(2) yes C24 . C25 . 1.374(15) yes C24 . H241 . 0.966 no C25 . C26 . 1.405(15) yes C25 . C130 . 1.545(2) yes C26 . H261 . 0.959 no C27 . C28 . 1.386(2) yes C27 . C32 . 1.386(2) yes C28 . C29 . 1.386(2) yes C28 . H281 . 0.941 no C29 . C30 . 1.386(2) yes C29 . H291 . 0.941 no C30 . C31 . 1.386(2) yes C30 . H301 . 0.937 no C31 . C32 . 1.386(2) yes C31 . H311 . 0.949 no C32 . H321 . 0.944 no C33 . C34 . 1.390(15) yes C33 . C38 . 1.383(16) yes C34 . C35 . 1.385(17) yes C34 . H341 . 0.972 no C35 . C36 . 1.368(18) yes C35 . C124 . 1.545(2) yes C36 . C37 . 1.388(18) yes C36 . H361 . 0.954 no C37 . C38 . 1.392(17) yes C37 . C117 . 1.545(2) yes C38 . H381 . 0.952 no C39 . C41 2_656 1.409(14) yes C39 . C40 . 1.404(13) yes C40 . C41 . 1.416(14) yes C41 . H411 . 0.942 no C42 . O1 . 1.435(2) yes C42 . H421 . 0.910 no C42 . H422 . 0.966 no C42 . H423 . 0.932 no C43 . O20 . 1.436(2) yes C43 . O21 . 1.436(2) yes O1 . H11 . 0.898 no O20 . O21 . 1.03(3) yes C110 . C104 . 1.537(2) yes C110 . C105 . 1.537(2) yes C110 . C106 . 1.537(2) yes C110 . C107 . 1.66(3) yes C110 . C108 . 1.46(3) yes C110 . C109 . 1.51(3) yes C130 . C101 . 1.537(2) yes C130 . C102 . 1.537(2) yes C130 . C103 . 1.537(2) yes C124 . C118 . 1.537(2) yes C124 . C119 . 1.537(2) yes C124 . C120 . 1.536(2) yes C124 . C121 . 1.537(2) yes C124 . C122 . 1.537(2) yes C124 . C123 . 1.536(2) yes C117 . C111 . 1.537(2) yes C117 . C112 . 1.536(2) yes C117 . C113 . 1.537(2) yes C117 . C114 . 1.536(2) yes C117 . C115 . 1.537(2) yes C117 . C116 . 1.537(2) yes C101 . H1011 . 0.962 no C101 . H1012 . 0.957 no C101 . H1013 . 0.973 no C102 . H1021 . 0.969 no C102 . H1022 . 0.974 no C102 . H1023 . 0.957 no C103 . H1031 . 0.963 no C103 . H1032 . 0.980 no C103 . H1033 . 0.953 no C104 . H1072 . 0.864 no C104 . H1041 . 1.031 no C104 . H1042 . 0.989 no C104 . H1043 . 0.974 no C105 . C108 . 0.78(3) yes C105 . H1082 . 0.628 no C105 . H1051 . 0.955 no C105 . H1052 . 1.042 no C105 . H1053 . 1.010 no C106 . H1091 . 1.107 no C106 . H1093 . 0.780 no C106 . H1061 . 0.998 no C106 . H1062 . 1.023 no C106 . H1063 . 0.986 no C107 . H1071 . 0.977 no C107 . H1072 . 1.059 no C107 . H1073 . 1.022 no C107 . H1041 . 1.254 no C107 . H1043 . 0.657 no C108 . H1081 . 1.003 no C108 . H1082 . 1.023 no C108 . H1083 . 1.001 no C108 . H1051 . 1.144 no C108 . H1053 . 0.986 no C109 . H1091 . 1.005 no C109 . H1092 . 1.034 no C109 . H1093 . 1.008 no C109 . H1061 . 1.172 no C109 . H1062 . 0.723 no C111 . C115 . 1.44(3) yes C111 . H1111 . 0.984 no C111 . H1112 . 0.978 no C111 . H1113 . 1.070 no C111 . H1153 . 1.133 no C112 . C115 . 1.37(3) yes C112 . C116 . 1.46(3) yes C112 . H1152 . 1.277 no C112 . H1121 . 0.997 no C112 . H1122 . 0.930 no C112 . H1123 . 1.078 no C113 . H1131 . 1.036 no C113 . H1132 . 1.002 no C113 . H1133 . 0.960 no C114 . H1133 . 0.852 no C114 . H1141 . 1.006 no C114 . H1142 . 0.986 no C114 . H1143 . 1.018 no C115 . H1151 . 1.016 no C115 . H1152 . 0.997 no C115 . H1153 . 1.004 no C115 . H1123 . 1.198 no C116 . H1161 . 0.979 no C116 . H1162 . 0.998 no C116 . H1163 . 1.006 no C118 . C122 . 0.82(3) yes C118 . H1181 . 1.022 no C118 . H1182 . 1.008 no C118 . H1183 . 0.960 no C118 . H1222 . 0.785 no C119 . C123 . 1.20(2) yes C119 . H1191 . 0.996 no C119 . H1192 . 0.988 no C119 . H1193 . 1.038 no C119 . H1232 . 0.883 no C120 . C121 . 1.18(3) yes C120 . C123 . 1.62(2) yes C120 . H1201 . 0.994 no C120 . H1202 . 0.996 no C120 . H1203 . 1.017 no C120 . H1211 . 1.297 no C120 . H1213 . 1.251 no C121 . H1202 . 0.882 no C121 . H1211 . 1.030 no C121 . H1212 . 0.971 no C121 . H1213 . 0.993 no C122 . H1181 . 1.264 no C122 . H1182 . 0.771 no C122 . H1221 . 0.999 no C122 . H1222 . 0.970 no C122 . H1223 . 1.029 no C123 . H1193 . 1.261 no C123 . H1231 . 0.982 no C123 . H1232 . 1.025 no C123 . H1233 . 1.017 no C125 . Cl7 . 1.824(2) yes C125 . Cl8 . 1.825(2) yes C125 . Cl9 . 1.825(2) yes C125 . Cl10 . 1.826(2) yes C125 . Cl11 . 1.826(2) yes C125 . Cl12 . 1.825(2) yes C125 . H1251 . 1.016 no C125 . H1252 . 1.016 no C126 . Cl1 . 1.823(2) yes C126 . Cl2 . 1.824(2) yes C126 . Cl3 . 1.826(2) yes C126 . Cl4 . 1.824(2) yes C126 . Cl5 . 1.825(2) yes C126 . Cl6 . 1.823(2) yes C126 . H1261 . 0.990 no C126 . H1262 . 0.990 no Cl1 . Cl4 . 1.155(14) yes Cl1 . Cl5 . 2.096(15) yes Cl2 . Cl5 . 1.367(16) yes Cl2 . Cl6 . 2.083(12) yes Cl3 . Cl4 . 2.105(11) yes Cl3 . Cl6 . 1.096(13) yes Cl7 . Cl8 . 2.504(15) yes Cl7 . Cl10 . 2.349(14) yes 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 N1 . Zn1 . N2 . 89.5(3) yes N1 . Zn1 . N3 . 163.3(3) yes N2 . Zn1 . N3 . 88.4(3) yes N1 . Zn1 . N4 . 88.9(3) yes N2 . Zn1 . N4 . 165.1(3) yes N3 . Zn1 . N4 . 88.9(3) yes N1 . Zn1 . O1 . 96.1(3) yes N2 . Zn1 . O1 . 98.0(3) yes N3 . Zn1 . O1 . 100.5(3) yes N4 . Zn1 . O1 . 97.0(3) yes Zn1 . N1 . C1 . 125.6(6) yes Zn1 . N1 . C4 . 125.9(6) yes C1 . N1 . C4 . 107.2(7) yes Zn1 . N2 . C6 . 126.0(6) yes Zn1 . N2 . C9 . 127.3(6) yes C6 . N2 . C9 . 106.7(8) yes Zn1 . N3 . C11 . 127.5(6) yes Zn1 . N3 . C14 . 127.0(6) yes C11 . N3 . C14 . 105.3(7) yes Zn1 . N4 . C16 . 127.1(6) yes Zn1 . N4 . C19 . 127.4(6) yes C16 . N4 . C19 . 105.5(8) yes Cl6 1_655 Br101 . C41 . 107.5(7) yes Cl6 1_655 Br101 . H411 . 111.9 no N1 . C1 . C2 . 107.9(8) yes N1 . C1 . C20 . 126.1(8) yes C2 . C1 . C20 . 125.9(9) yes C1 . C2 . C3 . 108.9(9) yes C1 . C2 . H21 . 125.3 no C3 . C2 . H21 . 125.8 no C2 . C3 . C4 . 106.2(8) yes C2 . C3 . H400 . 127.5 no C4 . C3 . H400 . 126.2 no C3 . C4 . N1 . 109.8(8) yes C3 . C4 . C5 . 125.5(8) yes N1 . C4 . C5 . 124.7(9) yes C4 . C5 . C6 . 126.9(9) yes C4 . C5 . C27 . 117.3(9) yes C6 . C5 . C27 . 115.8(9) yes C5 . C6 . N2 . 125.3(9) yes C5 . C6 . C7 . 125.7(9) yes N2 . C6 . C7 . 109.0(9) yes C6 . C7 . C8 . 107.3(9) yes C6 . C7 . H71 . 125.8 no C8 . C7 . H71 . 126.9 no C7 . C8 . C9 . 107.9(9) yes C7 . C8 . H81 . 126.0 no C9 . C8 . H81 . 126.1 no C8 . C9 . N2 . 109.2(8) yes C8 . C9 . C10 . 125.9(10) yes N2 . C9 . C10 . 124.7(9) yes C9 . C10 . C11 . 126.5(9) yes C9 . C10 . C33 . 115.2(9) yes C11 . C10 . C33 . 117.8(9) yes C10 . C11 . N3 . 124.3(8) yes C10 . C11 . C12 . 125.0(9) yes N3 . C11 . C12 . 110.7(8) yes C11 . C12 . C13 . 107.4(9) yes C11 . C12 . H121 . 126.5 no C13 . C12 . H121 . 126.0 no C12 . C13 . C14 . 105.9(8) yes C12 . C13 . H131 . 127.8 no C14 . C13 . H131 . 126.3 no C13 . C14 . N3 . 110.7(8) yes C13 . C14 . C15 . 123.7(9) yes N3 . C14 . C15 . 125.5(9) yes C14 . C15 . C16 . 125.1(8) yes C14 . C15 . C39 . 117.9(8) yes C16 . C15 . C39 . 116.7(8) yes C15 . C16 . N4 . 125.8(9) yes C15 . C16 . C17 . 124.9(8) yes N4 . C16 . C17 . 109.3(8) yes C16 . C17 . C18 . 107.5(8) yes C16 . C17 . H171 . 126.0 no C18 . C17 . H171 . 126.5 no C17 . C18 . C19 . 106.9(9) yes C17 . C18 . H181 . 125.8 no C19 . C18 . H181 . 127.3 no C18 . C19 . N4 . 110.7(8) yes C18 . C19 . C20 . 124.8(9) yes N4 . C19 . C20 . 124.4(9) yes C19 . C20 . C1 . 125.4(9) yes C19 . C20 . C21 . 116.1(9) yes C1 . C20 . C21 . 118.4(8) yes C20 . C21 . C22 . 121.6(9) yes C20 . C21 . C26 . 119.8(9) yes C22 . C21 . C26 . 118.6(9) yes C21 . C22 . C23 . 122.4(10) yes C21 . C22 . H221 . 117.8 no C23 . C22 . H221 . 119.7 no C22 . C23 . C24 . 117.9(8) yes C22 . C23 . C110 . 120.0(11) yes C24 . C23 . C110 . 122.2(10) yes C23 . C24 . C25 . 120.8(9) yes C23 . C24 . H241 . 119.9 no C25 . C24 . H241 . 119.3 no C24 . C25 . C26 . 119.1(8) yes C24 . C25 . C130 . 122.0(10) yes C26 . C25 . C130 . 119.0(10) yes C25 . C26 . C21 . 121.2(9) yes C25 . C26 . H261 . 119.7 no C21 . C26 . H261 . 119.1 no C5 . C27 . C28 . 119.0(7) yes C5 . C27 . C32 . 122.5(8) yes C28 . C27 . C32 . 118.4(9) yes C27 . C28 . C29 . 120.6(10) yes C27 . C28 . H281 . 119.5 no C29 . C28 . H281 . 119.9 no C28 . C29 . C30 . 119.8(10) yes C28 . C29 . H291 . 120.3 no C30 . C29 . H291 . 119.8 no C29 . C30 . C31 . 120.6(10) yes C29 . C30 . H301 . 119.6 no C31 . C30 . H301 . 119.8 no C30 . C31 . C32 . 118.4(10) yes C30 . C31 . H311 . 120.8 no C32 . C31 . H311 . 120.8 no C31 . C32 . C27 . 122.0(10) yes C31 . C32 . H321 . 119.2 no C27 . C32 . H321 . 118.8 no C10 . C33 . C34 . 121.4(10) yes C10 . C33 . C38 . 120.7(10) yes C34 . C33 . C38 . 117.8(9) yes C33 . C34 . C35 . 121.7(10) yes C33 . C34 . H341 . 117.2 no C35 . C34 . H341 . 121.0 no C34 . C35 . C36 . 118.2(9) yes C34 . C35 . C124 . 121.6(11) yes C36 . C35 . C124 . 120.0(11) yes C35 . C36 . C37 . 122.9(11) yes C35 . C36 . H361 . 119.0 no C37 . C36 . H361 . 118.0 no C36 . C37 . C38 . 116.9(9) yes C36 . C37 . C117 . 121.7(12) yes C38 . C37 . C117 . 121.4(11) yes C37 . C38 . C33 . 122.4(10) yes C37 . C38 . H381 . 119.1 no C33 . C38 . H381 . 118.4 no C15 . C39 . C41 2_656 118.5(8) yes C15 . C39 . C40 . 123.3(8) yes C41 2_656 C39 . C40 . 118.1(7) yes Br1 . C40 . C39 . 121.5(6) yes Br1 . C40 . C41 . 117.2(6) yes C39 . C40 . C41 . 121.2(5) yes Br101 . C41 . C40 . 112.1(7) yes Br101 . C41 . C39 2_656 127.0(8) yes C40 . C41 . C39 2_656 120.6(7) yes C40 . C41 . H411 . 119.9 no C39 2_656 C41 . H411 . 119.5 no O1 . C42 . H421 . 112.0 no O1 . C42 . H422 . 108.5 no H421 . C42 . H422 . 108.1 no O1 . C42 . H423 . 110.6 no H421 . C42 . H423 . 111.1 no H422 . C42 . H423 . 106.3 no O20 . C43 . O21 . 42.0(12) yes C42 . O1 . Zn1 . 126.5(6) yes C42 . O1 . H11 . 116.2 no Zn1 . O1 . H11 . 117.3 no C43 . O20 . O21 . 69.0(6) yes C43 . O21 . O20 . 69.0(6) yes C23 . C110 . C104 . 104.7(11) yes C23 . C110 . C105 . 110.4(12) yes C104 . C110 . C105 . 108.99(2) yes C23 . C110 . C106 . 114.6(13) yes C104 . C110 . C106 . 108.99(2) yes C105 . C110 . C106 . 108.99(2) yes C23 . C110 . C107 . 105.7(11) yes C105 . C110 . C107 . 130.9(12) yes C106 . C110 . C107 . 83.9(11) yes C23 . C110 . C108 . 117.2(13) yes C104 . C110 . C108 . 79.2(11) yes C106 . C110 . C108 . 123.0(14) yes C107 . C110 . C108 . 103.1(14) yes C23 . C110 . C109 . 112.8(12) yes C104 . C110 . C109 . 127.4(13) yes C105 . C110 . C109 . 91.4(12) yes C107 . C110 . C109 . 104.3(13) yes C108 . C110 . C109 . 112.1(15) yes C25 . C130 . C101 . 108.7(7) yes C25 . C130 . C102 . 111.9(8) yes C101 . C130 . C102 . 108.99(2) yes C25 . C130 . C103 . 109.2(7) yes C101 . C130 . C103 . 108.99(2) yes C102 . C130 . C103 . 108.99(2) yes C35 . C124 . C118 . 113.3(12) yes C35 . C124 . C119 . 95.6(14) yes C118 . C124 . C119 . 108.99(2) yes C35 . C124 . C120 . 119.7(13) yes C118 . C124 . C120 . 108.99(2) yes C119 . C124 . C120 . 108.99(2) yes C35 . C124 . C121 . 104.1(13) yes C118 . C124 . C121 . 79.7(10) yes C119 . C124 . C121 . 153.3(11) yes C35 . C124 . C122 . 114.1(12) yes C119 . C124 . C122 . 78.1(10) yes C120 . C124 . C122 . 124.3(13) yes C121 . C124 . C122 . 108.99(2) yes C35 . C124 . C123 . 111.5(11) yes C118 . C124 . C123 . 130.3(12) yes C120 . C124 . C123 . 63.7(10) yes C121 . C124 . C123 . 108.99(2) yes C122 . C124 . C123 . 108.99(2) yes C37 . C117 . C111 . 94.1(15) yes C37 . C117 . C112 . 115.9(13) yes C111 . C117 . C112 . 108.99(2) yes C37 . C117 . C113 . 118.4(14) yes C111 . C117 . C113 . 108.99(2) yes C112 . C117 . C113 . 108.99(2) yes C37 . C117 . C114 . 112.2(10) yes C111 . C117 . C114 . 71.6(10) yes C112 . C117 . C114 . 131.7(12) yes C37 . C117 . C115 . 115.5(12) yes C113 . C117 . C115 . 124.9(13) yes C114 . C117 . C115 . 108.99(2) yes C37 . C117 . C116 . 101.8(13) yes C111 . C117 . C116 . 162.1(13) yes C113 . C117 . C116 . 70.4(10) yes C114 . C117 . C116 . 108.99(2) yes C115 . C117 . C116 . 108.99(2) yes C130 . C101 . H1011 . 108.3 no C130 . C101 . H1012 . 109.2 no H1011 . C101 . H1012 . 110.2 no C130 . C101 . H1013 . 108.9 no H1011 . C101 . H1013 . 109.4 no H1012 . C101 . H1013 . 110.8 no C130 . C102 . H1021 . 109.4 no C130 . C102 . H1022 . 109.7 no H1021 . C102 . H1022 . 108.0 no C130 . C102 . H1023 . 111.1 no H1021 . C102 . H1023 . 109.1 no H1022 . C102 . H1023 . 109.6 no C130 . C103 . H1031 . 109.1 no C130 . C103 . H1032 . 109.1 no H1031 . C103 . H1032 . 108.5 no C130 . C103 . H1033 . 110.0 no H1031 . C103 . H1033 . 110.1 no H1032 . C103 . H1033 . 109.9 no C110 . C104 . C107 . 85(2) yes C110 . C104 . H1071 . 103.8 no C107 . C104 . H1071 . 47.7 no C110 . C104 . H1072 . 137.1 no C107 . C104 . H1072 . 80.1 no H1071 . C104 . H1072 . 94.9 no C110 . C104 . H1041 . 107.0 no C107 . C104 . H1041 . 86.6 no H1072 . C104 . H1041 . 111.7 no C110 . C104 . H1042 . 109.6 no C107 . C104 . H1042 . 154.8 no H1071 . C104 . H1042 . 139.9 no H1072 . C104 . H1042 . 75.4 no H1041 . C104 . H1042 . 107.8 no C110 . C104 . H1043 . 110.6 no H1071 . C104 . H1043 . 74.1 no H1041 . C104 . H1043 . 109.1 no H1042 . C104 . H1043 . 112.6 no C110 . C105 . C108 . 70(2) yes C110 . C105 . H1082 . 139.4 no C108 . C105 . H1082 . 92.9 no C110 . C105 . H1051 . 112.3 no C108 . C105 . H1051 . 82.0 no H1082 . C105 . H1051 . 100.5 no C110 . C105 . H1052 . 107.7 no C108 . C105 . H1052 . 167.8 no H1082 . C105 . H1052 . 81.7 no H1051 . C105 . H1052 . 109.6 no C110 . C105 . H1053 . 109.0 no C108 . C105 . H1053 . 65.5 no H1051 . C105 . H1053 . 112.5 no H1052 . C105 . H1053 . 105.5 no C110 . C106 . H1091 . 104.4 no C110 . C106 . H1093 . 128.3 no H1091 . C106 . H1093 . 118.8 no C110 . C106 . H1061 . 109.7 no H1093 . C106 . H1061 . 121.9 no C110 . C106 . H1062 . 108.9 no H1091 . C106 . H1062 . 83.5 no H1061 . C106 . H1062 . 107.8 no C110 . C106 . H1063 . 110.7 no H1091 . C106 . H1063 . 135.6 no H1061 . C106 . H1063 . 110.9 no H1062 . C106 . H1063 . 108.7 no C110 . C107 . C104 . 67.5(18) yes C110 . C107 . H1071 . 114.6 no C104 . C107 . H1071 . 96.2 no C110 . C107 . H1072 . 109.8 no H1071 . C107 . H1072 . 106.6 no C110 . C107 . H1073 . 112.3 no C104 . C107 . H1073 . 150.3 no H1071 . C107 . H1073 . 109.5 no H1072 . C107 . H1073 . 103.4 no C110 . C107 . H1041 . 90.4 no C104 . C107 . H1041 . 55.1 no H1072 . C107 . H1041 . 85.1 no H1073 . C107 . H1041 . 150.5 no C110 . C107 . H1043 . 123.1 no C104 . C107 . H1043 . 84.9 no H1071 . C107 . H1043 . 117.1 no H1073 . C107 . H1043 . 70.4 no H1041 . C107 . H1043 . 113.6 no C110 . C108 . C105 . 81(2) yes C110 . C108 . H1081 . 111.1 no C105 . C108 . H1081 . 98.5 no C110 . C108 . H1082 . 110.4 no H1081 . C108 . H1082 . 107.4 no C110 . C108 . H1083 . 111.2 no C105 . C108 . H1083 . 142.4 no H1081 . C108 . H1083 . 109.1 no H1082 . C108 . H1083 . 107.6 no C110 . C108 . H1051 . 106.4 no C105 . C108 . H1051 . 55.8 no H1082 . C108 . H1051 . 69.3 no H1083 . C108 . H1051 . 140.4 no C110 . C108 . H1053 . 116.5 no C105 . C108 . H1053 . 68.7 no H1081 . C108 . H1053 . 127.0 no H1082 . C108 . H1053 . 34.2 no H1083 . C108 . H1053 . 74.3 no H1051 . C108 . H1053 . 99.9 no C110 . C109 . H1091 . 112.1 no C110 . C109 . H1092 . 111.0 no H1091 . C109 . H1092 . 106.4 no C110 . C109 . H1093 . 112.4 no H1091 . C109 . H1093 . 108.5 no H1092 . C109 . H1093 . 106.2 no C110 . C109 . H1061 . 102.0 no H1091 . C109 . H1061 . 27.1 no H1092 . C109 . H1061 . 132.5 no H1093 . C109 . H1061 . 90.9 no C110 . C109 . H1062 . 138.1 no H1091 . C109 . H1062 . 109.5 no H1092 . C109 . H1062 . 51.6 no H1093 . C109 . H1062 . 55.9 no H1061 . C109 . H1062 . 117.1 no C117 . C111 . C114 . 54.2(5) yes C117 . C111 . C115 . 62.1(6) yes C114 . C111 . C115 . 100.6(11) yes C117 . C111 . H1111 . 112.4 no C114 . C111 . H1111 . 83.2 no C115 . C111 . H1111 . 81.8 no C117 . C111 . H1112 . 112.8 no C114 . C111 . H1112 . 163.5 no C115 . C111 . H1112 . 78.4 no H1111 . C111 . H1112 . 112.7 no C117 . C111 . H1113 . 107.2 no C114 . C111 . H1113 . 72.5 no C115 . C111 . H1113 . 169.1 no H1111 . C111 . H1113 . 105.3 no H1112 . C111 . H1113 . 105.7 no C117 . C111 . H1153 . 103.8 no C114 . C111 . H1153 . 140.9 no C115 . C111 . H1153 . 44.0 no H1111 . C111 . H1153 . 76.5 no H1112 . C111 . H1153 . 46.1 no H1113 . C111 . H1153 . 145.1 no C117 . C112 . C115 . 63.4(6) yes C117 . C112 . C116 . 61.7(6) yes C115 . C112 . C116 . 124.2(4) yes C117 . C112 . H1152 . 96.3 no C115 . C112 . H1152 . 44.0 no C116 . C112 . H1152 . 151.4 no C117 . C112 . H1121 . 109.6 no C115 . C112 . H1121 . 83.3 no C116 . C112 . H1121 . 105.7 no H1152 . C112 . H1121 . 98.7 no C117 . C112 . H1122 . 112.9 no C115 . C112 . H1122 . 159.6 no C116 . C112 . H1122 . 60.2 no H1152 . C112 . H1122 . 121.2 no H1121 . C112 . H1122 . 115.7 no C117 . C112 . H1123 . 105.5 no C115 . C112 . H1123 . 56.9 no C116 . C112 . H1123 . 150.5 no H1152 . C112 . H1123 . 13.0 no H1121 . C112 . H1123 . 103.7 no H1122 . C112 . H1123 . 108.5 no C117 . C113 . C114 . 70.7(5) yes C117 . C113 . C116 . 54.8(5) yes C114 . C113 . C116 . 125.4(3) yes C117 . C113 . H1131 . 107.3 no C114 . C113 . H1131 . 95.8 no C116 . C113 . H1131 . 96.8 no C117 . C113 . H1132 . 108.2 no C114 . C113 . H1132 . 156.6 no C116 . C113 . H1132 . 59.9 no H1131 . C113 . H1132 . 106.5 no C117 . C113 . H1133 . 112.1 no C114 . C113 . H1133 . 51.0 no C116 . C113 . H1133 . 153.4 no H1131 . C113 . H1133 . 109.7 no H1132 . C113 . H1133 . 112.7 no C117 . C113 . H1141 . 94.6 no C114 . C113 . H1141 . 49.0 no C116 . C113 . H1141 . 126.8 no H1131 . C113 . H1141 . 47.4 no H1132 . C113 . H1141 . 150.6 no C117 . C113 . H1142 . 107.5 no C114 . C113 . H1142 . 57.5 no C116 . C113 . H1142 . 139.4 no H1131 . C113 . H1142 . 123.8 no H1132 . C113 . H1142 . 102.7 no H1133 . C113 . H1141 . 73.3 no H1133 . C113 . H1142 . 14.5 no H1141 . C113 . H1142 . 87.1 no C117 . C114 . C111 . 54.2(5) yes C117 . C114 . C113 . 70.7(5) yes C111 . C114 . C113 . 123.1(7) yes C117 . C114 . H1133 . 120.0 no C111 . C114 . H1133 . 160.4 no C113 . C114 . H1133 . 61.1 no C117 . C114 . H1141 . 109.8 no C111 . C114 . H1141 . 103.1 no C113 . C114 . H1141 . 81.3 no H1133 . C114 . H1141 . 96.4 no C117 . C114 . H1142 . 110.4 no C111 . C114 . H1142 . 146.7 no C113 . C114 . H1142 . 62.2 no H1141 . C114 . H1142 . 110.1 no C117 . C114 . H1143 . 109.8 no C111 . C114 . H1143 . 60.8 no C113 . C114 . H1143 . 169.8 no H1133 . C114 . H1143 . 111.9 no H1141 . C114 . H1143 . 107.6 no H1142 . C114 . H1143 . 109.1 no C117 . C115 . C111 . 62.1(6) yes C117 . C115 . C112 . 63.4(6) yes C111 . C115 . C112 . 125.48(18) yes C117 . C115 . H1151 . 109.5 no C111 . C115 . H1151 . 109.6 no C112 . C115 . H1151 . 87.2 no C117 . C115 . H1152 . 110.4 no C111 . C115 . H1152 . 141.3 no C112 . C115 . H1152 . 62.8 no H1151 . C115 . H1152 . 108.5 no C117 . C115 . H1153 . 111.1 no C111 . C115 . H1153 . 51.6 no C112 . C115 . H1153 . 164.8 no H1151 . C115 . H1153 . 107.9 no H1152 . C115 . H1153 . 109.4 no C117 . C115 . H1123 . 99.5 no C111 . C115 . H1123 . 144.0 no C112 . C115 . H1123 . 49.0 no H1151 . C115 . H1123 . 105.6 no H1152 . C115 . H1123 . 13.8 no H1153 . C115 . H1123 . 122.5 no C117 . C116 . C112 . 61.7(6) yes C117 . C116 . C113 . 54.8(5) yes C112 . C116 . C113 . 101.1(11) yes C117 . C116 . H1122 . 94.9 no C112 . C116 . H1122 . 39.1 no C113 . C116 . H1122 . 140.1 no C117 . C116 . H1161 . 109.6 no C112 . C116 . H1161 . 81.0 no C113 . C116 . H1161 . 80.9 no H1122 . C116 . H1161 . 87.4 no C117 . C116 . H1162 . 108.3 no C112 . C116 . H1162 . 70.0 no C113 . C116 . H1162 . 162.6 no H1122 . C116 . H1162 . 34.6 no H1161 . C116 . H1162 . 111.4 no C117 . C116 . H1163 . 107.6 no C112 . C116 . H1163 . 167.0 no C113 . C116 . H1163 . 76.0 no H1122 . C116 . H1163 . 143.2 no H1161 . C116 . H1163 . 110.7 no H1162 . C116 . H1163 . 109.2 no C124 . C118 . C122 . 74.5(5) yes C124 . C118 . H1181 . 107.7 no C122 . C118 . H1181 . 85.8 no C124 . C118 . H1182 . 108.3 no C122 . C118 . H1182 . 48.5 no H1181 . C118 . H1182 . 107.1 no C124 . C118 . H1183 . 110.5 no C122 . C118 . H1183 . 158.9 no H1181 . C118 . H1183 . 110.9 no H1182 . C118 . H1183 . 112.1 no C124 . C118 . H1221 . 94.0 no H1182 . C118 . H1221 . 80.1 no H1183 . C118 . H1221 . 145.9 no C124 . C118 . H1222 . 124.3 no C122 . C118 . H1222 . 74.1 no H1181 . C118 . H1222 . 114.5 no H1183 . C118 . H1222 . 86.9 no H1221 . C118 . H1222 . 98.7 no C124 . C119 . C123 . 67.0(5) yes C124 . C119 . H1191 . 111.2 no C123 . C119 . H1191 . 75.2 no C124 . C119 . H1192 . 111.3 no C123 . C119 . H1192 . 173.7 no H1191 . C119 . H1192 . 110.8 no C124 . C119 . H1193 . 109.1 no C123 . C119 . H1193 . 68.2 no H1191 . C119 . H1193 . 106.8 no H1192 . C119 . H1193 . 107.5 no C124 . C119 . H1232 . 119.5 no C123 . C119 . H1232 . 56.6 no H1191 . C119 . H1232 . 75.2 no H1192 . C119 . H1232 . 122.2 no C124 . C120 . C121 . 67.4(5) yes C124 . C120 . C123 . 58.2(5) yes C121 . C120 . C123 . 125.53(19) yes C124 . C120 . H1201 . 110.4 no C121 . C120 . H1201 . 107.5 no C123 . C120 . H1201 . 90.9 no C124 . C120 . H1202 . 109.6 no C121 . C120 . H1202 . 46.7 no C123 . C120 . H1202 . 158.6 no H1201 . C120 . H1202 . 110.3 no C124 . C120 . H1203 . 109.6 no C121 . C120 . H1203 . 142.1 no C123 . C120 . H1203 . 65.1 no H1201 . C120 . H1203 . 108.5 no H1202 . C120 . H1203 . 108.4 no C124 . C120 . H1211 . 94.7 no C121 . C120 . H1211 . 48.8 no C123 . C120 . H1211 . 131.9 no H1201 . C120 . H1211 . 60.0 no H1202 . C120 . H1211 . 62.0 no C124 . C120 . H1213 . 96.8 no C121 . C120 . H1213 . 48.0 no C123 . C120 . H1213 . 136.8 no H1201 . C120 . H1213 . 132.1 no H1203 . C120 . H1211 . 155.7 no H1203 . C120 . H1213 . 97.6 no H1211 . C120 . H1213 . 79.7 no C124 . C121 . C120 . 67.3(5) yes C124 . C121 . H1202 . 117.2 no C120 . C121 . H1202 . 55.3 no C124 . C121 . H1211 . 107.4 no C120 . C121 . H1211 . 71.4 no H1202 . C121 . H1211 . 78.1 no C124 . C121 . H1212 . 110.0 no C120 . C121 . H1212 . 177.2 no H1202 . C121 . H1212 . 127.3 no H1211 . C121 . H1212 . 109.4 no C124 . C121 . H1213 . 109.8 no C120 . C121 . H1213 . 69.5 no H1211 . C121 . H1213 . 107.7 no H1212 . C121 . H1213 . 112.5 no C124 . C122 . C118 . 74.5(5) yes C124 . C122 . H1181 . 95.9 no C118 . C122 . H1181 . 53.7 no C124 . C122 . H1182 . 126.1 no C118 . C122 . H1182 . 78.4 no H1181 . C122 . H1182 . 104.1 no C124 . C122 . H1221 . 109.5 no C118 . C122 . H1221 . 92.1 no H1182 . C122 . H1221 . 117.2 no C124 . C122 . H1222 . 110.3 no C118 . C122 . H1222 . 51.2 no H1181 . C122 . H1222 . 85.0 no H1221 . C122 . H1222 . 112.1 no C124 . C122 . H1223 . 108.0 no C118 . C122 . H1223 . 157.7 no H1181 . C122 . H1223 . 144.5 no H1182 . C122 . H1223 . 82.9 no H1221 . C122 . H1223 . 107.3 no H1222 . C122 . H1223 . 109.5 no C124 . C123 . C120 . 58.2(5) yes C124 . C123 . C119 . 67.1(5) yes C120 . C123 . C119 . 124.4(5) yes C124 . C123 . H1193 . 97.9 no C120 . C123 . H1193 . 143.2 no C124 . C123 . H1231 . 112.1 no C120 . C123 . H1231 . 83.1 no C119 . C123 . H1231 . 110.5 no H1193 . C123 . H1231 . 133.6 no C124 . C123 . H1232 . 109.8 no C120 . C123 . H1232 . 166.3 no H1231 . C123 . H1232 . 108.9 no C124 . C123 . H1233 . 110.1 no C120 . C123 . H1233 . 74.7 no C119 . C123 . H1233 . 137.2 no H1193 . C123 . H1233 . 90.9 no H1231 . C123 . H1233 . 109.5 no H1232 . C123 . H1233 . 106.2 no Cl7 . C125 . Cl8 . 86.7(6) yes Cl7 . C125 . Cl9 . 102.56(2) yes Cl8 . C125 . Cl9 . 91.5(7) yes Cl7 . C125 . Cl10 . 80.1(6) yes Cl8 . C125 . Cl10 . 102.56(2) yes Cl8 . C125 . Cl11 . 102.56(2) yes Cl9 . C125 . Cl11 . 128.0(5) yes Cl10 . C125 . Cl11 . 102.56(2) yes Cl7 . C125 . Cl12 . 102.56(2) yes Cl9 . C125 . Cl12 . 102.56(2) yes Cl10 . C125 . Cl12 . 119.9(6) yes Cl11 . C125 . Cl12 . 108.9(6) yes Cl7 . C125 . H1251 . 115.9 no Cl8 . C125 . H1251 . 137.3 no Cl9 . C125 . H1251 . 115.7 no Cl10 . C125 . H1251 . 116.2 no Cl11 . C125 . H1251 . 86.5 no Cl7 . C125 . H1252 . 147.3 no Cl8 . C125 . H1252 . 114.3 no Cl9 . C125 . H1252 . 101.7 no Cl10 . C125 . H1252 . 116.4 no Cl11 . C125 . H1252 . 116.4 no Cl12 . C125 . H1251 . 115.6 no Cl12 . C125 . H1252 . 93.2 no Cl1 . C126 . Cl2 . 112.9(8) yes Cl1 . C126 . Cl3 . 102.56(2) yes Cl2 . C126 . Cl3 . 102.559(19) yes Cl2 . C126 . Cl4 . 137.1(6) yes Cl3 . C126 . Cl4 . 70.4(4) yes Cl1 . C126 . Cl5 . 70.1(6) yes Cl3 . C126 . Cl5 . 122.3(6) yes Cl4 . C126 . Cl5 . 102.56(2) yes Cl1 . C126 . Cl6 . 126.0(6) yes Cl2 . C126 . Cl6 . 69.7(5) yes Cl4 . C126 . Cl6 . 102.56(2) yes Cl5 . C126 . Cl6 . 102.56(2) yes Cl1 . C126 . H1261 . 115.5 no Cl2 . C126 . H1261 . 104.9 no Cl3 . C126 . H1261 . 118.0 no Cl4 . C126 . H1261 . 115.9 no Cl5 . C126 . H1261 . 116.1 no Cl1 . C126 . H1262 . 115.5 no Cl2 . C126 . H1262 . 104.9 no Cl3 . C126 . H1262 . 118.0 no Cl4 . C126 . H1262 . 115.9 no Cl5 . C126 . H1262 . 116.1 no Cl6 . C126 . H1261 . 115.2 no Cl6 . C126 . H1262 . 115.2 no C126 . Cl1 . Cl4 . 71.6(3) yes C126 . Cl1 . Cl5 . 55.0(3) yes Cl4 . Cl1 . Cl5 . 119.4(6) yes C126 . Cl2 . Cl5 . 68.0(3) yes C126 . Cl2 . Cl6 . 55.1(2) yes Cl5 . Cl2 . Cl6 . 109.4(6) yes C126 . Cl3 . Cl4 . 54.7(2) yes C126 . Cl3 . Cl6 . 72.4(3) yes Cl4 . Cl3 . Cl6 . 122.3(5) yes C126 . Cl4 . Cl3 . 54.8(2) yes C126 . Cl4 . Cl1 . 71.5(3) yes Cl3 . Cl4 . Cl1 . 118.7(7) yes C126 . Cl5 . Cl1 . 54.9(3) yes C126 . Cl5 . Cl2 . 68.0(3) yes Cl1 . Cl5 . Cl2 . 121.4(4) yes C126 . Cl6 . Cl2 . 55.2(2) yes C126 . Cl6 . Br101 1_455 174.1(7) yes Cl2 . Cl6 . Br101 1_455 119.4(6) yes C126 . Cl6 . Cl3 . 72.6(3) yes Cl2 . Cl6 . Cl3 . 124.2(5) yes Br101 1_455 Cl6 . Cl3 . 111.4(6) yes #============================================================================== data_5-(C5H5N)2-2(C7H16)-2(C5H5N) _database_code_depnum_ccdc_archive 'CCDC 860948' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 10-11-22 _audit_creation_method CRYSTALS_ver_14.06 _oxford_structure_analysis_title DIA0115b _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 11.998(2) _cell_length_b 14.379(3) _cell_length_c 19.482(4) _cell_angle_alpha 82.891(6) _cell_angle_beta 87.456(5) _cell_angle_gamma 76.474(5) _cell_volume 3242.4(11) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 0.2340 1.3590 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C110 H110 N8 O2 Zn2 # Dc = 0.87 Fooo = 1222.00 Mu = 4.09 M = 853.45 # Found Formula = C150 H162.00 N12 O2 Zn2 # Dc = 1.18 FOOO = 1222.00 Mu = 4.27 M = 1147.89 _chemical_formula_sum 'C150 H162 N12 O2 Zn2' _chemical_formula_moiety 'C126 H120 N10 O2 Zn2, 2(C7 H16), 2(C5 H5 N)' _chemical_compound_source . _chemical_formula_weight 2295.77 _cell_measurement_reflns_used 7280 _cell_measurement_theta_min 1 _cell_measurement_theta_max 32 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour metallic_dark_green _exptl_crystal_size_min 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_max 0.060 _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1222.000 _exptl_absorpt_coefficient_mu 0.427 # Sheldrick geometric approximatio 0.99 0.99 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 0.99 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_radiation_wavelength 0.68890 _diffrn_radiation_type Synchrotron _diffrn_source Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_detector CCD _diffrn_measurement_device ; CrystalLogic Kappa (3 circle) ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_details ; scan: Number of images: 175 Slice: -60.0000 - 115.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 0.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 0.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 120.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 240.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 0.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 120.0000 XTD: 59.6251 2theta: 30.0507 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 240.0000 XTD: 59.6251 2theta: 30.0507 ; _diffrn_orient_matrix_UB_11 -0.030288 _diffrn_orient_matrix_UB_12 0.017128 _diffrn_orient_matrix_UB_13 -0.078356 _diffrn_orient_matrix_UB_21 0.068789 _diffrn_orient_matrix_UB_22 0.020981 _diffrn_orient_matrix_UB_23 -0.003848 _diffrn_orient_matrix_UB_31 0.008025 _diffrn_orient_matrix_UB_32 -0.049426 _diffrn_orient_matrix_UB_33 -0.013001 _diffrn_orient_matrix_type d*Trek # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 71371 _reflns_number_total 21647 _diffrn_reflns_av_R_equivalents 0.109 # Number of reflections with Friedels Law is 21647 # Theoretical number of reflections is about 48737 _diffrn_reflns_theta_min 1.021 _diffrn_reflns_theta_max 31.826 _diffrn_measured_fraction_theta_max 0.889 _diffrn_reflns_theta_full 25.142 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 29 _oxford_diffrn_Wilson_B_factor 1.81 _oxford_diffrn_Wilson_scale 21.31 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.60 _refine_diff_density_max 0.57 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 10661 _refine_ls_number_restraints 918 _refine_ls_number_parameters 924 _oxford_refine_ls_R_factor_ref 0.0850 _refine_ls_wR_factor_ref 0.1331 _refine_ls_goodness_of_fit_ref 0.9973 _refine_ls_shift/su_max 0.0066674 _refine_ls_shift/su_mean 0.0001337 # The values computed from all data _oxford_reflns_number_all 10661 _refine_ls_R_factor_all 0.0850 _refine_ls_wR_factor_all 0.1331 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 9221 _refine_ls_R_factor_gt 0.0704 _refine_ls_wR_factor_gt 0.1272 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _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: 10.9 14.7 6.49 1.19 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Rigaku, 2009. CrystalClear-SM Expert 2.0 r4. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Zn1 Zn 0.89319(3) 0.47831(3) 0.215692(19) 0.0200 1.0000 Uani . . . . . . . N2 N 0.8537(2) 0.37802(19) 0.15725(13) 0.0220 1.0000 Uani . . . . . . . C3 C 0.7565(3) 0.3875(2) 0.11957(16) 0.0225 1.0000 Uani . . . . . . . C4 C 0.7527(3) 0.2938(3) 0.10030(17) 0.0285 1.0000 Uani . . . . . . . C5 C 0.8486(3) 0.2305(2) 0.12432(17) 0.0269 1.0000 Uani . . . . . . . C6 C 0.9133(3) 0.2829(2) 0.15944(16) 0.0238 1.0000 Uani . . . . . . . C7 C 1.0191(3) 0.2414(2) 0.19072(16) 0.0246 1.0000 Uani . . . . . . . N8 N 1.0312(2) 0.37479(19) 0.25669(13) 0.0215 1.0000 Uani . . . . . . . C9 C 1.0740(3) 0.2857(2) 0.23545(16) 0.0232 1.0000 Uani . . . . . . . C10 C 1.1820(3) 0.2412(3) 0.26927(18) 0.0319 1.0000 Uani . . . . . . . C11 C 1.2028(3) 0.3040(3) 0.31072(18) 0.0306 1.0000 Uani . . . . . . . C12 C 1.1078(3) 0.3870(2) 0.30374(17) 0.0256 1.0000 Uani . . . . . . . C13 C 1.0929(3) 0.4660(2) 0.34218(16) 0.0239 1.0000 Uani . . . . . . . N14 N 0.9004(2) 0.55251(19) 0.30039(13) 0.0208 1.0000 Uani . . . . . . . C15 C 0.9945(3) 0.5426(2) 0.34056(16) 0.0231 1.0000 Uani . . . . . . . C16 C 0.9787(3) 0.6224(2) 0.38103(17) 0.0267 1.0000 Uani . . . . . . . C17 C 0.8734(3) 0.6794(2) 0.36623(16) 0.0259 1.0000 Uani . . . . . . . C18 C 0.8247(3) 0.6361(2) 0.31550(16) 0.0226 1.0000 Uani . . . . . . . C19 C 0.7178(3) 0.6743(2) 0.28546(16) 0.0246 1.0000 Uani . . . . . . . N20 N 0.7276(2) 0.55806(19) 0.20007(13) 0.0212 1.0000 Uani . . . . . . . C21 C 0.6721(3) 0.6370(2) 0.23189(16) 0.0242 1.0000 Uani . . . . . . . C22 C 0.5608(3) 0.6754(3) 0.20309(18) 0.0294 1.0000 Uani . . . . . . . C23 C 0.5503(3) 0.6209(3) 0.15211(17) 0.0279 1.0000 Uani . . . . . . . C24 C 0.6550(3) 0.5475(2) 0.15107(16) 0.0235 1.0000 Uani . . . . . . . C25 C 0.6699(3) 0.4732(2) 0.10798(16) 0.0239 1.0000 Uani . . . . . . . O26 O 0.3637(2) 0.6859(2) 0.10982(15) 0.0469 1.0000 Uani . . . . . . . C27 C 0.4550(3) 0.6256(3) 0.10697(19) 0.0328 1.0000 Uani . . . . . . . C28 C 0.4786(3) 0.5569(2) 0.05423(17) 0.0272 1.0000 Uani . . . . . . . C29 C 0.5838(3) 0.4867(2) 0.05309(17) 0.0238 1.0000 Uani . . . . . . . C30 C 0.6028(3) 0.4340(2) -0.00354(17) 0.0272 1.0000 Uani . . . . . . . C31 C 1.0755(3) 0.1400(2) 0.17748(17) 0.0264 1.0000 Uani . . . . . . . C32 C 1.1218(3) 0.1206(2) 0.11281(18) 0.0288 1.0000 Uani . . . . . . . C33 C 1.1738(3) 0.0269(3) 0.09968(19) 0.0317 1.0000 Uani . . . . . . . C34 C 1.1779(3) -0.0469(3) 0.1535(2) 0.0407 1.0000 Uani . . . . . . . C35 C 1.1343(4) -0.0304(3) 0.2197(2) 0.0419 1.0000 Uani . . . . . . . C36 C 1.0816(3) 0.0646(3) 0.23038(19) 0.0347 1.0000 Uani . . . . . . . C37 C 1.2274(3) 0.0043(2) 0.02862(15) 0.0500 1.0000 Uani D . . . . . . C41 C 1.1383(4) -0.1129(2) 0.27752(19) 0.0747 1.0000 Uani D . . . . . . C45 C 1.1853(3) 0.4704(2) 0.38980(17) 0.0273 1.0000 Uani . . . . . . . C46 C 1.2873(3) 0.4933(3) 0.3644(2) 0.0388 1.0000 Uani . . . . . . . C47 C 1.3678(3) 0.5068(3) 0.4093(2) 0.0444 1.0000 Uani . . . . . . . C48 C 1.3467(3) 0.4977(3) 0.4797(2) 0.0388 1.0000 Uani . . . . . . . C49 C 1.2475(3) 0.4737(3) 0.50613(19) 0.0348 1.0000 Uani . . . . . . . C50 C 1.1675(3) 0.4590(3) 0.46089(18) 0.0306 1.0000 Uani . . . . . . . C51 C 0.6456(3) 0.7623(2) 0.31250(17) 0.0251 1.0000 Uani . . . . . . . C52 C 0.6297(3) 0.8526(2) 0.27416(17) 0.0291 1.0000 Uani . . . . . . . C53 C 0.5647(3) 0.9352(3) 0.29954(18) 0.0314 1.0000 Uani . . . . . . . C54 C 0.5137(3) 0.9234(3) 0.36496(18) 0.0308 1.0000 Uani . . . . . . . C55 C 0.5262(3) 0.8344(2) 0.40473(18) 0.0288 1.0000 Uani . . . . . . . C56 C 0.5935(3) 0.7544(2) 0.37757(17) 0.0270 1.0000 Uani . . . . . . . C57 C 0.5458(3) 1.03267(19) 0.25519(16) 0.0507 1.0000 Uani D . . . . . . C61 C 0.4694(3) 0.8198(3) 0.47666(19) 0.0364 1.0000 Uani . . . . . . . C62 C 0.4033(4) 0.7410(3) 0.4776(2) 0.0525 1.0000 Uani . . . . . . . C63 C 0.5638(4) 0.7883(3) 0.5315(2) 0.0486 1.0000 Uani . . . . . . . C64 C 0.3854(4) 0.9116(3) 0.4952(2) 0.0483 1.0000 Uani . . . . . . . C71 C 1.1359(5) 0.1137(4) 0.4906(4) 0.0919 1.0000 Uani . . . . . . . C72 C 1.0430(4) 0.2062(4) 0.4769(3) 0.0603 1.0000 Uani . . . . . . . C73 C 0.9586(4) 0.2035(3) 0.4220(3) 0.0558 1.0000 Uani . . . . . . . C74 C 0.8664(4) 0.2951(3) 0.4075(2) 0.0483 1.0000 Uani . . . . . . . C75 C 0.7805(4) 0.2912(3) 0.3535(2) 0.0516 1.0000 Uani . . . . . . . C76 C 0.6866(4) 0.3820(3) 0.3414(2) 0.0508 1.0000 Uani . . . . . . . C77 C 0.5978(5) 0.3763(4) 0.2891(2) 0.0617 1.0000 Uani . . . . . . . C380 C 1.1302(12) 0.0331(14) -0.0236(8) 0.0581 0.181(5) Uani D . P 1 1 . . C390 C 1.2883(14) -0.1005(6) 0.0231(10) 0.0581 0.181(5) Uani D . P 1 1 . . C400 C 1.3131(13) 0.0668(11) 0.0083(10) 0.0526 0.181(5) Uani D . P 1 1 . . C381 C 1.1901(5) 0.0879(3) -0.0279(3) 0.0678 0.819(5) Uani D . P 1 2 . . C391 C 1.1959(5) -0.0841(3) 0.0066(3) 0.0606 0.819(5) Uani D . P 1 2 . . C401 C 1.3578(4) -0.0166(4) 0.0339(3) 0.0713 0.819(5) Uani D . P 1 2 . . C420 C 1.0151(7) -0.1250(11) 0.2886(8) 0.0821 0.388(12) Uani D . P 2 1 . . C430 C 1.2156(12) -0.2109(6) 0.2694(7) 0.0798 0.388(12) Uani D . P 2 1 . . C440 C 1.1742(14) -0.0778(8) 0.3430(5) 0.0711 0.388(12) Uani D . P 2 1 . . C421 C 1.0482(8) -0.1659(7) 0.2602(5) 0.0887 0.612(12) Uani D . P 2 2 . . C431 C 1.2567(6) -0.1830(6) 0.2764(4) 0.0718 0.612(12) Uani D . P 2 2 . . C441 C 1.1140(9) -0.0855(6) 0.3504(3) 0.0869 0.612(12) Uani D . P 2 2 . . C580 C 0.5989(15) 1.0265(13) 0.1826(5) 0.0480 0.177(5) Uani D . P 3 1 . . C590 C 0.4218(8) 1.0891(13) 0.2482(9) 0.0615 0.177(5) Uani D . P 3 1 . . C600 C 0.6106(15) 1.0892(13) 0.2944(9) 0.0553 0.177(5) Uani D . P 3 1 . . C581 C 0.6574(4) 1.0492(4) 0.2222(3) 0.0786 0.823(5) Uani D . P 3 2 . . C591 C 0.4631(5) 1.0326(4) 0.1971(3) 0.0717 0.823(5) Uani D . P 3 2 . . C601 C 0.4937(4) 1.1170(3) 0.2957(2) 0.0455 0.823(5) Uani D . P 3 2 . . N650 N 0.9749(2) 0.5644(2) 0.14243(12) 0.0314 0.338(11) Uani D . P 4 1 . . C660 C 1.0057(14) 0.6413(8) 0.1615(2) 0.0419 0.338(11) Uani D . P 4 1 . . C670 C 1.0526(14) 0.7037(7) 0.1159(4) 0.0516 0.338(11) Uani D . P 4 1 . . C680 C 1.0719(4) 0.6846(3) 0.04866(17) 0.0559 0.338(11) Uani D . P 4 1 . . C690 C 1.0282(12) 0.6140(8) 0.02666(19) 0.0487 0.338(11) Uani D . P 4 1 . . C700 C 0.9834(13) 0.5534(7) 0.0757(3) 0.0399 0.338(11) Uani D . P 4 1 . . N651 N 0.9749(2) 0.5644(2) 0.14243(12) 0.0314 0.662(11) Uani D . P 4 2 . . C661 C 1.0599(6) 0.6010(6) 0.16038(18) 0.0456 0.662(11) Uani D . P 4 2 . . C671 C 1.1122(6) 0.6600(6) 0.1148(3) 0.0556 0.662(11) Uani D . P 4 2 . . C681 C 1.0719(4) 0.6846(3) 0.04866(17) 0.0559 0.662(11) Uani D . P 4 2 . . C691 C 0.9926(6) 0.6407(5) 0.02768(17) 0.0486 0.662(11) Uani D . P 4 2 . . C701 C 0.9446(6) 0.5820(5) 0.0765(2) 0.0391 0.662(11) Uani D . P 4 2 . . N780 N 0.2382(7) 0.3754(13) 0.0643(6) 0.0729 0.452(15) Uani D . P 5 1 . . C790 C 0.3245(10) 0.3114(12) 0.0303(6) 0.0755 0.452(15) Uani D . P 5 1 . . C800 C 0.4271(8) 0.2801(10) 0.0652(6) 0.0709 0.452(15) Uani D . P 5 1 . . C810 C 0.4456(7) 0.3115(12) 0.1243(6) 0.0662 0.452(15) Uani D . P 5 1 . . C820 C 0.3616(8) 0.3714(9) 0.1558(4) 0.0693 0.452(15) Uani D . P 5 1 . . C830 C 0.2528(7) 0.4048(9) 0.1294(5) 0.0753 0.452(15) Uani D . P 5 1 . . N781 N 0.2825(8) 0.3206(10) 0.0261(6) 0.1153 0.548(15) Uani D . P 5 2 . . C791 C 0.3961(9) 0.2624(8) 0.0243(6) 0.1088 0.548(15) Uani D . P 5 2 . . C801 C 0.4636(7) 0.2673(10) 0.0787(8) 0.1057 0.548(15) Uani D . P 5 2 . . C811 C 0.4239(10) 0.3186(13) 0.1312(7) 0.1135 0.548(15) Uani D . P 5 2 . . C821 C 0.3176(11) 0.3748(9) 0.1306(6) 0.1185 0.548(15) Uani D . P 5 2 . . C831 C 0.2389(8) 0.3763(15) 0.0802(9) 0.1160 0.548(15) Uani D . P 5 2 . . H41 H 0.6936 0.2807 0.0754 0.0342 1.0000 Uiso R . . . . . . H51 H 0.8701 0.1651 0.1194 0.0323 1.0000 Uiso R . . . . . . H101 H 1.2282 0.1807 0.2633 0.0377 1.0000 Uiso R . . . . . . H111 H 1.2649 0.2954 0.3392 0.0370 1.0000 Uiso R . . . . . . H161 H 1.0314 0.6322 0.4113 0.0319 1.0000 Uiso R . . . . . . H171 H 0.8386 0.7366 0.3848 0.0307 1.0000 Uiso R . . . . . . H221 H 0.5061 0.7269 0.2173 0.0347 1.0000 Uiso R . . . . . . H301 H 0.6735 0.3899 -0.0079 0.0327 1.0000 Uiso R . . . . . . H321 H 1.1178 0.1707 0.0770 0.0353 1.0000 Uiso R . . . . . . H341 H 1.2117 -0.1096 0.1456 0.0491 1.0000 Uiso R . . . . . . H361 H 1.0511 0.0785 0.2735 0.0424 1.0000 Uiso R . . . . . . H461 H 1.3003 0.5012 0.3164 0.0464 1.0000 Uiso R . . . . . . H471 H 1.4352 0.5229 0.3902 0.0531 1.0000 Uiso R . . . . . . H481 H 1.3996 0.5082 0.5101 0.0474 1.0000 Uiso R . . . . . . H491 H 1.2337 0.4670 0.5544 0.0422 1.0000 Uiso R . . . . . . H501 H 1.1003 0.4412 0.4790 0.0369 1.0000 Uiso R . . . . . . H521 H 0.6649 0.8575 0.2305 0.0354 1.0000 Uiso R . . . . . . H541 H 0.4689 0.9779 0.3825 0.0370 1.0000 Uiso R . . . . . . H561 H 0.6041 0.6937 0.4035 0.0319 1.0000 Uiso R . . . . . . H622 H 0.3658 0.7329 0.5222 0.0787 1.0000 Uiso R . . . . . . H621 H 0.4535 0.6803 0.4694 0.0789 1.0000 Uiso R . . . . . . H623 H 0.3449 0.7592 0.4420 0.0787 1.0000 Uiso R . . . . . . H631 H 0.5273 0.7755 0.5754 0.0728 1.0000 Uiso R . . . . . . H633 H 0.6032 0.8394 0.5331 0.0729 1.0000 Uiso R . . . . . . H632 H 0.6179 0.7300 0.5207 0.0727 1.0000 Uiso R . . . . . . H641 H 0.3500 0.8987 0.5397 0.0719 1.0000 Uiso R . . . . . . H643 H 0.4247 0.9628 0.4975 0.0715 1.0000 Uiso R . . . . . . H642 H 0.3272 0.9322 0.4608 0.0720 1.0000 Uiso R . . . . . . H711 H 1.1843 0.1185 0.5277 0.1380 1.0000 Uiso R . . . . . . H712 H 1.1812 0.1031 0.4486 0.1379 1.0000 Uiso R . . . . . . H713 H 1.0994 0.0608 0.5040 0.1379 1.0000 Uiso R . . . . . . H722 H 1.0792 0.2599 0.4625 0.0722 1.0000 Uiso R . . . . . . H721 H 1.0016 0.2173 0.5199 0.0719 1.0000 Uiso R . . . . . . H731 H 1.0018 0.1896 0.3796 0.0666 1.0000 Uiso R . . . . . . H732 H 0.9217 0.1508 0.4373 0.0669 1.0000 Uiso R . . . . . . H741 H 0.9034 0.3479 0.3919 0.0578 1.0000 Uiso R . . . . . . H742 H 0.8238 0.3077 0.4507 0.0579 1.0000 Uiso R . . . . . . H751 H 0.8210 0.2786 0.3100 0.0621 1.0000 Uiso R . . . . . . H752 H 0.7449 0.2377 0.3684 0.0619 1.0000 Uiso R . . . . . . H761 H 0.7225 0.4352 0.3236 0.0609 1.0000 Uiso R . . . . . . H762 H 0.6475 0.3964 0.3858 0.0605 1.0000 Uiso R . . . . . . H772 H 0.5451 0.4384 0.2789 0.0932 1.0000 Uiso R . . . . . . H771 H 0.6373 0.3564 0.2470 0.0931 1.0000 Uiso R . . . . . . H773 H 0.5555 0.3292 0.3081 0.0930 1.0000 Uiso R . . . . . . H3801 H 1.1542 0.0031 -0.0649 0.0870 0.181(5) Uiso R . P 1 1 . . H3803 H 1.1109 0.1019 -0.0349 0.0869 0.181(5) Uiso R . P 1 1 . . H3802 H 1.0638 0.0122 -0.0040 0.0870 0.181(5) Uiso R . P 1 1 . . H3901 H 1.3105 -0.1083 -0.0243 0.0870 0.181(5) Uiso R . P 1 1 . . H3903 H 1.3555 -0.1172 0.0514 0.0869 0.181(5) Uiso R . P 1 1 . . H3902 H 1.2375 -0.1417 0.0388 0.0870 0.181(5) Uiso R . P 1 1 . . H4001 H 1.3583 0.0444 -0.0308 0.0790 0.181(5) Uiso R . P 1 1 . . H4002 H 1.3627 0.0637 0.0462 0.0790 0.181(5) Uiso R . P 1 1 . . H4003 H 1.2728 0.1322 -0.0037 0.0789 0.181(5) Uiso R . P 1 1 . . H3811 H 1.2206 0.0686 -0.0717 0.1019 0.819(5) Uiso R . P 1 2 . . H3812 H 1.2207 0.1416 -0.0182 0.1019 0.819(5) Uiso R . P 1 2 . . H3813 H 1.1075 0.1068 -0.0301 0.1016 0.819(5) Uiso R . P 1 2 . . H3911 H 1.2318 -0.0958 -0.0377 0.0908 0.819(5) Uiso R . P 1 2 . . H3912 H 1.2225 -0.1393 0.0396 0.0909 0.819(5) Uiso R . P 1 2 . . H3913 H 1.1136 -0.0711 0.0026 0.0908 0.819(5) Uiso R . P 1 2 . . H4011 H 1.3924 -0.0298 -0.0106 0.1071 0.819(5) Uiso R . P 1 2 . . H4012 H 1.3802 0.0382 0.0485 0.1070 0.819(5) Uiso R . P 1 2 . . H4013 H 1.3828 -0.0727 0.0672 0.1063 0.819(5) Uiso R . P 1 2 . . H4201 H 1.0152 -0.1758 0.3282 0.1231 0.388(12) Uiso R . P 2 1 . . H4202 H 0.9665 -0.0631 0.3006 0.1225 0.388(12) Uiso R . P 2 1 . . H4203 H 0.9890 -0.1444 0.2451 0.1230 0.388(12) Uiso R . P 2 1 . . H4301 H 1.2157 -0.2524 0.3120 0.1189 0.388(12) Uiso R . P 2 1 . . H4302 H 1.2921 -0.2039 0.2571 0.1189 0.388(12) Uiso R . P 2 1 . . H4303 H 1.1855 -0.2374 0.2333 0.1190 0.388(12) Uiso R . P 2 1 . . H4402 H 1.1945 -0.1311 0.3788 0.1070 0.388(12) Uiso R . P 2 1 . . H4401 H 1.2398 -0.0497 0.3330 0.1070 0.388(12) Uiso R . P 2 1 . . H4403 H 1.1123 -0.0298 0.3597 0.1070 0.388(12) Uiso R . P 2 1 . . H4212 H 1.0278 -0.2038 0.3014 0.1332 0.612(12) Uiso R . P 2 2 . . H4211 H 1.0800 -0.2090 0.2267 0.1327 0.612(12) Uiso R . P 2 2 . . H4213 H 0.9804 -0.1219 0.2401 0.1331 0.612(12) Uiso R . P 2 2 . . H4311 H 1.2578 -0.2383 0.3101 0.1079 0.612(12) Uiso R . P 2 2 . . H4313 H 1.3147 -0.1511 0.2875 0.1078 0.612(12) Uiso R . P 2 2 . . H4312 H 1.2740 -0.2042 0.2313 0.1078 0.612(12) Uiso R . P 2 2 . . H4411 H 1.1366 -0.1425 0.3835 0.1301 0.612(12) Uiso R . P 2 2 . . H4413 H 1.1552 -0.0376 0.3584 0.1298 0.612(12) Uiso R . P 2 2 . . H4412 H 1.0315 -0.0598 0.3541 0.1298 0.612(12) Uiso R . P 2 2 . . H5801 H 0.5812 1.0891 0.1566 0.0720 0.177(5) Uiso R . P 3 1 . . H5802 H 0.6804 1.0042 0.1857 0.0720 0.177(5) Uiso R . P 3 1 . . H5803 H 0.5685 0.9825 0.1597 0.0719 0.177(5) Uiso R . P 3 1 . . H5901 H 0.4243 1.1648 0.2343 0.0920 0.177(5) Uiso R . P 3 1 . . H5902 H 0.3811 1.0760 0.2990 0.0920 0.177(5) Uiso R . P 3 1 . . H5903 H 0.3863 1.0591 0.2064 0.0918 0.177(5) Uiso R . P 3 1 . . H6001 H 0.6050 1.1589 0.2624 0.0830 0.177(5) Uiso R . P 3 1 . . H6002 H 0.6996 1.0445 0.2993 0.0828 0.177(5) Uiso R . P 3 1 . . H6003 H 0.5661 1.0968 0.3446 0.0830 0.177(5) Uiso R . P 3 1 . . H5811 H 0.6417 1.1116 0.1953 0.1179 0.823(5) Uiso R . P 3 2 . . H5813 H 0.7097 1.0479 0.2593 0.1172 0.823(5) Uiso R . P 3 2 . . H5812 H 0.6874 1.0003 0.1923 0.1180 0.823(5) Uiso R . P 3 2 . . H5911 H 0.4466 1.0947 0.1683 0.1080 0.823(5) Uiso R . P 3 2 . . H5913 H 0.3913 1.0206 0.2165 0.1070 0.823(5) Uiso R . P 3 2 . . H5912 H 0.4976 0.9827 0.1678 0.1079 0.823(5) Uiso R . P 3 2 . . H6011 H 0.4818 1.1759 0.2654 0.0677 0.823(5) Uiso R . P 3 2 . . H6012 H 0.5452 1.1206 0.3314 0.0680 0.823(5) Uiso R . P 3 2 . . H6013 H 0.4221 1.1101 0.3167 0.0675 0.823(5) Uiso R . P 3 2 . . H6601 H 0.9956 0.6528 0.2075 0.0503 0.338(11) Uiso R . P 4 1 . . H6701 H 1.0707 0.7575 0.1309 0.0622 0.338(11) Uiso R . P 4 1 . . H6801 H 1.1140 0.7191 0.0183 0.0670 0.338(11) Uiso R . P 4 1 . . H6901 H 1.0291 0.6061 -0.0202 0.0580 0.338(11) Uiso R . P 4 1 . . H7001 H 0.9570 0.5030 0.0611 0.0479 0.338(11) Uiso R . P 4 1 . . H6611 H 1.0848 0.5862 0.2065 0.0550 0.662(11) Uiso R . P 4 2 . . H6711 H 1.1737 0.6824 0.1294 0.0674 0.662(11) Uiso R . P 4 2 . . H6811 H 1.0986 0.7303 0.0181 0.0670 0.662(11) Uiso R . P 4 2 . . H6911 H 0.9700 0.6504 -0.0185 0.0583 0.662(11) Uiso R . P 4 2 . . H7011 H 0.8889 0.5527 0.0626 0.0470 0.662(11) Uiso R . P 4 2 . . H7901 H 0.3121 0.2927 -0.0128 0.0919 0.452(15) Uiso R . P 5 1 . . H8001 H 0.4861 0.2349 0.0471 0.0857 0.452(15) Uiso R . P 5 1 . . H8101 H 0.5179 0.2916 0.1441 0.0788 0.452(15) Uiso R . P 5 1 . . H8201 H 0.3763 0.3919 0.1972 0.0829 0.452(15) Uiso R . P 5 1 . . H8301 H 0.1931 0.4444 0.1524 0.0912 0.452(15) Uiso R . P 5 1 . . H7911 H 0.4231 0.2235 -0.0109 0.1301 0.548(15) Uiso R . P 5 2 . . H8011 H 0.5395 0.2337 0.0789 0.1273 0.548(15) Uiso R . P 5 2 . . H8111 H 0.4721 0.3153 0.1683 0.1362 0.548(15) Uiso R . P 5 2 . . H8211 H 0.2978 0.4150 0.1659 0.1417 0.548(15) Uiso R . P 5 2 . . H8311 H 0.1635 0.4113 0.0808 0.1380 0.548(15) Uiso R . P 5 2 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.02053(19) 0.0216(2) 0.01761(18) -0.00515(14) -0.00436(14) -0.00220(14) N2 0.0240(14) 0.0229(14) 0.0193(13) -0.0048(11) -0.0043(11) -0.0036(11) C3 0.0203(16) 0.0278(18) 0.0193(16) -0.0065(13) -0.0020(13) -0.0030(13) C4 0.0284(18) 0.0323(19) 0.0260(17) -0.0096(15) -0.0059(14) -0.0052(15) C5 0.0285(18) 0.0267(18) 0.0259(17) -0.0097(14) -0.0009(14) -0.0034(14) C6 0.0266(17) 0.0231(17) 0.0212(16) -0.0049(13) -0.0011(13) -0.0036(14) C7 0.0269(17) 0.0247(18) 0.0202(16) -0.0053(13) -0.0007(13) -0.0004(14) N8 0.0214(13) 0.0218(14) 0.0213(13) -0.0066(11) -0.0049(11) -0.0018(11) C9 0.0218(16) 0.0244(17) 0.0205(16) -0.0036(13) -0.0031(13) 0.0015(13) C10 0.0291(19) 0.0290(19) 0.0339(19) -0.0048(15) -0.0091(15) 0.0029(15) C11 0.0257(18) 0.033(2) 0.0320(19) -0.0072(15) -0.0129(15) -0.0009(15) C12 0.0229(17) 0.0305(19) 0.0220(16) -0.0017(14) -0.0024(13) -0.0035(14) C13 0.0252(17) 0.0286(18) 0.0189(16) -0.0031(13) -0.0072(13) -0.0064(14) N14 0.0205(13) 0.0234(14) 0.0192(13) -0.0056(11) -0.0037(11) -0.0040(11) C15 0.0254(17) 0.0246(17) 0.0199(16) -0.0031(13) -0.0038(13) -0.0059(14) C16 0.0301(18) 0.0308(19) 0.0217(16) -0.0064(14) -0.0049(14) -0.0093(15) C17 0.0283(18) 0.0275(18) 0.0234(17) -0.0070(14) -0.0041(14) -0.0068(14) C18 0.0258(17) 0.0222(17) 0.0200(16) -0.0050(13) -0.0024(13) -0.0044(14) C19 0.0282(18) 0.0237(17) 0.0205(16) -0.0044(13) -0.0005(13) -0.0019(14) N20 0.0225(14) 0.0220(14) 0.0194(13) -0.0064(11) -0.0027(11) -0.0035(11) C21 0.0272(17) 0.0245(17) 0.0211(16) -0.0078(13) -0.0010(13) -0.0038(14) C22 0.0258(18) 0.0304(19) 0.0298(18) -0.0119(15) -0.0050(14) 0.0033(15) C23 0.0248(17) 0.0322(19) 0.0268(18) -0.0113(15) -0.0076(14) -0.0013(14) C24 0.0258(17) 0.0240(17) 0.0207(16) -0.0043(13) -0.0046(13) -0.0042(13) C25 0.0227(17) 0.0299(18) 0.0200(16) -0.0064(13) -0.0041(13) -0.0051(14) O26 0.0321(15) 0.0557(18) 0.0502(17) -0.0300(14) -0.0143(13) 0.0104(13) C27 0.0253(19) 0.037(2) 0.035(2) -0.0117(16) -0.0056(15) 0.0002(16) C28 0.0257(17) 0.0316(19) 0.0236(17) -0.0109(14) -0.0055(14) -0.0005(14) C29 0.0236(17) 0.0248(17) 0.0243(17) -0.0037(13) -0.0068(13) -0.0065(14) C30 0.0238(17) 0.0250(18) 0.0314(18) -0.0094(14) -0.0093(14) 0.0020(14) C31 0.0255(17) 0.0245(18) 0.0291(18) -0.0079(14) -0.0068(14) -0.0018(14) C32 0.0301(18) 0.0241(18) 0.0317(19) -0.0054(14) -0.0023(15) -0.0037(14) C33 0.0324(19) 0.0288(19) 0.036(2) -0.0136(16) 0.0033(16) -0.0062(15) C34 0.043(2) 0.026(2) 0.050(2) -0.0124(17) 0.0053(19) 0.0016(17) C35 0.048(2) 0.029(2) 0.044(2) -0.0028(17) 0.0006(19) -0.0008(18) C36 0.041(2) 0.029(2) 0.0322(19) -0.0047(15) -0.0027(16) -0.0032(16) C37 0.053(2) 0.053(2) 0.049(2) -0.0256(17) 0.0153(17) -0.0138(18) C41 0.114(4) 0.036(2) 0.066(2) 0.0075(19) 0.017(3) -0.011(2) C45 0.0238(17) 0.0295(19) 0.0280(18) -0.0102(15) -0.0040(14) -0.0009(14) C46 0.0265(19) 0.058(3) 0.035(2) -0.0128(18) -0.0012(16) -0.0100(18) C47 0.031(2) 0.058(3) 0.049(2) -0.016(2) -0.0044(18) -0.0134(19) C48 0.033(2) 0.044(2) 0.042(2) -0.0143(18) -0.0158(17) -0.0044(17) C49 0.041(2) 0.033(2) 0.0291(19) -0.0082(15) -0.0111(16) -0.0015(17) C50 0.0276(18) 0.0296(19) 0.035(2) -0.0019(15) -0.0084(15) -0.0060(15) C51 0.0230(17) 0.0266(18) 0.0251(17) -0.0087(14) -0.0085(13) -0.0003(14) C52 0.0354(19) 0.0279(19) 0.0230(17) -0.0073(14) -0.0009(15) -0.0030(15) C53 0.040(2) 0.0260(19) 0.0267(18) -0.0029(15) -0.0059(15) -0.0032(16) C54 0.0333(19) 0.0253(18) 0.0315(19) -0.0134(15) 0.0012(15) 0.0025(15) C55 0.0302(18) 0.0280(19) 0.0272(18) -0.0038(14) -0.0028(14) -0.0036(15) C56 0.0299(18) 0.0208(17) 0.0280(18) -0.0052(14) -0.0040(14) 0.0009(14) C57 0.079(3) 0.0280(18) 0.0389(19) -0.0009(15) 0.0066(18) -0.0035(17) C61 0.044(2) 0.0273(19) 0.035(2) -0.0073(16) 0.0088(17) -0.0016(16) C62 0.057(3) 0.048(3) 0.054(3) -0.009(2) 0.023(2) -0.019(2) C63 0.067(3) 0.046(3) 0.026(2) -0.0063(18) 0.0036(19) 0.001(2) C64 0.055(3) 0.044(2) 0.041(2) -0.0116(19) 0.017(2) -0.001(2) C71 0.078(4) 0.074(4) 0.118(5) -0.029(4) -0.014(4) 0.005(3) C72 0.059(3) 0.060(3) 0.062(3) -0.021(2) 0.008(2) -0.009(2) C73 0.059(3) 0.050(3) 0.062(3) -0.018(2) 0.017(2) -0.017(2) C74 0.052(3) 0.047(3) 0.048(3) -0.012(2) 0.015(2) -0.015(2) C75 0.060(3) 0.057(3) 0.044(2) -0.018(2) 0.017(2) -0.024(2) C76 0.062(3) 0.052(3) 0.040(2) -0.002(2) 0.010(2) -0.022(2) C77 0.072(3) 0.075(4) 0.045(3) -0.003(2) 0.004(2) -0.034(3) C380 0.058(5) 0.066(6) 0.052(5) -0.024(5) 0.012(4) -0.011(5) C390 0.063(6) 0.056(5) 0.056(6) -0.024(5) 0.018(5) -0.009(5) C400 0.053(5) 0.057(5) 0.048(6) -0.022(5) 0.027(5) -0.012(4) C381 0.089(4) 0.062(3) 0.046(3) -0.016(2) 0.020(3) -0.003(3) C391 0.073(3) 0.063(3) 0.055(3) -0.033(3) 0.007(3) -0.021(3) C401 0.052(3) 0.096(4) 0.070(3) -0.030(3) 0.017(3) -0.016(3) C420 0.118(5) 0.041(5) 0.082(5) 0.013(5) 0.010(5) -0.023(5) C430 0.129(6) 0.034(5) 0.070(5) -0.003(5) 0.011(5) -0.009(5) C440 0.112(6) 0.037(4) 0.059(5) 0.016(4) 0.016(5) -0.018(5) C421 0.119(5) 0.048(4) 0.094(5) 0.010(4) 0.031(4) -0.023(4) C431 0.118(5) 0.025(4) 0.060(4) 0.008(3) 0.003(4) 0.000(3) C441 0.128(6) 0.050(4) 0.060(4) 0.014(3) 0.043(4) 0.005(4) C580 0.078(6) 0.022(5) 0.035(5) 0.002(5) 0.008(5) 0.001(5) C590 0.084(5) 0.040(6) 0.048(6) 0.010(5) 0.009(6) 0.001(5) C600 0.087(6) 0.031(5) 0.043(5) 0.001(5) 0.007(5) -0.008(5) C581 0.090(4) 0.042(3) 0.089(4) 0.013(3) 0.035(3) -0.002(3) C591 0.115(4) 0.040(3) 0.053(3) 0.003(2) -0.028(3) -0.002(3) C601 0.069(3) 0.022(2) 0.040(2) -0.0036(19) -0.002(2) 0.000(2) N650 0.0325(15) 0.0399(16) 0.0234(13) -0.0055(12) -0.0001(12) -0.0104(13) C660 0.053(5) 0.049(4) 0.032(4) -0.011(4) 0.005(4) -0.026(4) C670 0.066(5) 0.056(5) 0.043(4) -0.007(4) 0.008(4) -0.035(4) C680 0.068(3) 0.059(2) 0.044(2) 0.0003(19) 0.0122(19) -0.028(2) C690 0.061(5) 0.051(5) 0.033(4) -0.001(4) 0.007(4) -0.013(4) C700 0.048(5) 0.042(5) 0.028(4) -0.005(4) 0.005(4) -0.009(4) N651 0.0325(15) 0.0399(16) 0.0234(13) -0.0055(12) -0.0001(12) -0.0104(13) C661 0.040(3) 0.064(4) 0.037(3) -0.002(3) -0.001(2) -0.024(3) C671 0.052(4) 0.069(4) 0.052(3) -0.003(3) 0.007(3) -0.030(3) C681 0.068(3) 0.059(2) 0.044(2) 0.0003(19) 0.0122(19) -0.028(2) C691 0.070(4) 0.048(3) 0.027(3) 0.001(2) 0.004(3) -0.016(3) C701 0.053(3) 0.040(3) 0.027(3) -0.004(2) -0.001(2) -0.016(3) N780 0.055(5) 0.080(6) 0.079(6) 0.001(5) -0.004(4) -0.011(5) C790 0.061(6) 0.075(6) 0.086(6) 0.004(5) -0.001(4) -0.012(5) C800 0.057(5) 0.070(6) 0.079(6) 0.014(5) 0.004(4) -0.013(5) C810 0.047(5) 0.078(6) 0.066(5) 0.026(5) 0.002(4) -0.017(5) C820 0.040(5) 0.089(6) 0.070(5) 0.024(5) 0.000(4) -0.015(5) C830 0.050(5) 0.093(6) 0.074(5) 0.009(5) -0.002(4) -0.007(5) N781 0.070(5) 0.079(6) 0.184(8) 0.037(6) -0.010(5) -0.015(5) C791 0.064(5) 0.076(6) 0.174(9) 0.046(6) -0.019(5) -0.021(5) C801 0.061(5) 0.078(6) 0.168(9) 0.055(6) -0.022(5) -0.027(5) C811 0.074(6) 0.087(7) 0.166(9) 0.054(6) -0.023(6) -0.023(5) C821 0.075(6) 0.092(6) 0.173(9) 0.048(6) -0.014(5) -0.018(5) C831 0.070(6) 0.085(7) 0.179(9) 0.036(6) -0.008(5) -0.017(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.21361(12) 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 . N2 . 2.092(3) yes Zn1 . N8 . 2.066(3) yes Zn1 . N14 . 2.088(3) yes Zn1 . N20 . 2.063(3) yes Zn1 . N650 . 2.130(2) yes Zn1 . N2 . 2.092(3) yes Zn1 . N8 . 2.066(3) yes Zn1 . N14 . 2.088(3) yes Zn1 . N20 . 2.063(3) yes Zn1 . N651 . 2.130(2) yes N2 . C3 . 1.376(4) yes N2 . C6 . 1.384(4) yes C3 . C4 . 1.453(5) yes C3 . C25 . 1.415(5) yes C4 . C5 . 1.350(5) yes C4 . H41 . 0.943 no C5 . C6 . 1.444(5) yes C5 . H51 . 0.930 no C6 . C7 . 1.401(5) yes C7 . C9 . 1.409(5) yes C7 . C31 . 1.505(5) yes N8 . C9 . 1.372(4) yes N8 . C12 . 1.380(4) yes C9 . C10 . 1.452(4) yes C10 . C11 . 1.354(5) yes C10 . H101 . 0.934 no C11 . C12 . 1.442(5) yes C11 . H111 . 0.925 no C12 . C13 . 1.410(5) yes C13 . C15 . 1.412(5) yes C13 . C45 . 1.494(4) yes N14 . C15 . 1.371(4) yes N14 . C18 . 1.382(4) yes C15 . C16 . 1.444(5) yes C16 . C17 . 1.356(5) yes C16 . H161 . 0.929 no C17 . C18 . 1.442(4) yes C17 . H171 . 0.938 no C18 . C19 . 1.395(5) yes C19 . C21 . 1.416(4) yes C19 . C51 . 1.497(4) yes N20 . C21 . 1.379(4) yes N20 . C24 . 1.365(4) yes C21 . C22 . 1.431(5) yes C22 . C23 . 1.367(5) yes C22 . H221 . 0.928 no C23 . C24 . 1.440(5) yes C23 . C27 . 1.458(5) yes C24 . C25 . 1.414(4) yes C25 . C29 . 1.483(4) yes O26 . C27 . 1.232(4) yes C27 . C28 . 1.485(5) yes C28 . C30 2_665 1.392(5) yes C28 . C29 . 1.422(5) yes C29 . C30 . 1.395(5) yes C30 . H301 . 0.941 no C31 . C32 . 1.388(5) yes C31 . C36 . 1.392(5) yes C32 . C33 . 1.396(5) yes C32 . H321 . 0.933 no C33 . C34 . 1.391(5) yes C33 . C37 . 1.540(4) yes C34 . C35 . 1.395(6) yes C34 . H341 . 0.927 no C35 . C36 . 1.401(5) yes C35 . C41 . 1.525(5) yes C36 . H361 . 0.928 no C37 . C380 . 1.531(6) yes C37 . C390 . 1.528(6) yes C37 . C400 . 1.527(6) yes C37 . C381 . 1.525(4) yes C37 . C391 . 1.521(4) yes C37 . C401 . 1.527(4) yes C41 . C420 . 1.531(5) yes C41 . C430 . 1.518(5) yes C41 . C440 . 1.542(5) yes C41 . C421 . 1.532(5) yes C41 . C431 . 1.540(5) yes C41 . C441 . 1.518(5) yes C45 . C46 . 1.395(5) yes C45 . C50 . 1.387(5) yes C46 . C47 . 1.394(5) yes C46 . H461 . 0.938 no C47 . C48 . 1.378(6) yes C47 . H471 . 0.941 no C48 . C49 . 1.377(6) yes C48 . H481 . 0.937 no C49 . C50 . 1.399(5) yes C49 . H491 . 0.945 no C50 . H501 . 0.942 no C51 . C52 . 1.392(5) yes C51 . C56 . 1.392(5) yes C52 . C53 . 1.393(5) yes C52 . H521 . 0.935 no C53 . C54 . 1.398(5) yes C53 . C57 . 1.527(4) yes C54 . C55 . 1.391(5) yes C54 . H541 . 0.934 no C55 . C56 . 1.390(5) yes C55 . C61 . 1.543(5) yes C56 . H561 . 0.937 no C57 . C580 . 1.529(6) yes C57 . C590 . 1.522(6) yes C57 . C600 . 1.533(6) yes C57 . C581 . 1.515(5) yes C57 . C591 . 1.539(4) yes C57 . C601 . 1.524(4) yes C61 . C62 . 1.526(6) yes C61 . C63 . 1.541(6) yes C61 . C64 . 1.534(5) yes C62 . H622 . 0.967 no C62 . H621 . 0.964 no C62 . H623 . 0.976 no C63 . H631 . 0.960 no C63 . H633 . 0.967 no C63 . H632 . 0.972 no C64 . H641 . 0.965 no C64 . H643 . 0.970 no C64 . H642 . 0.959 no C71 . C72 . 1.526(7) yes C71 . H711 . 0.966 no C71 . H712 . 0.970 no C71 . H713 . 0.968 no C72 . C73 . 1.516(7) yes C72 . H722 . 0.978 no C72 . H721 . 0.965 no C73 . C74 . 1.514(6) yes C73 . H731 . 0.971 no C73 . H732 . 0.974 no C74 . C75 . 1.521(6) yes C74 . H741 . 0.977 no C74 . H742 . 0.980 no C75 . C76 . 1.513(6) yes C75 . H751 . 0.973 no C75 . H752 . 0.972 no C76 . C77 . 1.529(6) yes C76 . H761 . 0.983 no C76 . H762 . 0.987 no C77 . H772 . 0.970 no C77 . H771 . 0.969 no C77 . H773 . 0.966 no C380 . H3801 . 0.961 no C380 . H3803 . 0.960 no C380 . H3802 . 0.963 no C390 . H3901 . 0.962 no C390 . H3903 . 0.963 no C390 . H3902 . 0.960 no C400 . H4001 . 0.960 no C400 . H4002 . 0.959 no C400 . H4003 . 0.957 no C381 . H3811 . 0.960 no C381 . H3812 . 0.970 no C381 . H3813 . 0.966 no C391 . H3911 . 0.963 no C391 . H3912 . 0.958 no C391 . H3913 . 0.967 no C401 . H4011 . 0.965 no C401 . H4012 . 0.968 no C401 . H4013 . 0.967 no C420 . H4201 . 0.994 no C420 . H4202 . 0.991 no C420 . H4203 . 1.008 no C430 . H4301 . 0.960 no C430 . H4302 . 0.963 no C430 . H4303 . 0.961 no C440 . H4402 . 0.963 no C440 . H4401 . 0.968 no C440 . H4403 . 0.964 no C421 . H4212 . 0.968 no C421 . H4211 . 0.959 no C421 . H4213 . 0.970 no C431 . H4311 . 0.964 no C431 . H4313 . 0.963 no C431 . H4312 . 0.963 no C441 . H4411 . 0.971 no C441 . H4413 . 0.968 no C441 . H4412 . 0.974 no C580 . H5801 . 0.959 no C580 . H5802 . 0.957 no C580 . H5803 . 0.962 no C590 . H5901 . 1.095 no C590 . H5902 . 1.099 no C590 . H5903 . 1.110 no C600 . H6001 . 1.102 no C600 . H6002 . 1.112 no C600 . H6003 . 1.099 no C581 . H5811 . 0.964 no C581 . H5813 . 0.973 no C581 . H5812 . 0.963 no C591 . H5911 . 0.977 no C591 . H5913 . 0.970 no C591 . H5912 . 0.976 no C601 . H6011 . 0.956 no C601 . H6012 . 0.964 no C601 . H6013 . 0.957 no N650 . C660 . 1.342(5) yes N650 . C700 . 1.325(5) yes C660 . C670 . 1.380(4) yes C660 . H6601 . 0.930 no C670 . C680 . 1.371(5) yes C670 . H6701 . 0.933 no C680 . C690 . 1.366(5) yes C680 . H6801 . 0.933 no C690 . C700 . 1.389(4) yes C690 . H6901 . 0.932 no C700 . H7001 . 0.934 no N651 . C661 . 1.330(4) yes N651 . C701 . 1.327(4) yes C661 . C671 . 1.383(4) yes C661 . H6611 . 0.943 no C671 . C681 . 1.372(4) yes C671 . H6711 . 0.940 no C681 . C691 . 1.361(4) yes C681 . H6811 . 0.935 no C691 . C701 . 1.389(4) yes C691 . H6911 . 0.936 no C701 . H7011 . 0.935 no N780 . C790 . 1.415(5) yes N780 . C830 . 1.414(6) yes C790 . C800 . 1.385(5) yes C790 . H7901 . 0.942 no C800 . C810 . 1.333(5) yes C800 . H8001 . 0.931 no C810 . C820 . 1.343(5) yes C810 . H8101 . 0.933 no C820 . C830 . 1.380(5) yes C820 . H8201 . 0.930 no C830 . H8301 . 0.940 no N781 . C791 . 1.424(5) yes N781 . C831 . 1.412(6) yes C791 . C801 . 1.382(5) yes C791 . H7911 . 0.937 no C801 . C811 . 1.339(6) yes C801 . H8011 . 0.926 no C811 . C821 . 1.341(5) yes C811 . H8111 . 0.936 no C821 . C831 . 1.386(5) yes C821 . H8211 . 0.940 no C831 . H8311 . 0.926 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 N2 . Zn1 . N8 . 89.66(10) yes N2 . Zn1 . N14 . 159.46(10) yes N8 . Zn1 . N14 . 87.58(10) yes N2 . Zn1 . N20 . 87.65(10) yes N8 . Zn1 . N20 . 160.94(10) yes N14 . Zn1 . N20 . 88.36(10) yes N2 . Zn1 . N650 . 103.39(10) yes N8 . Zn1 . N650 . 101.88(11) yes N14 . Zn1 . N650 . 97.09(10) yes N20 . Zn1 . N650 . 97.09(11) yes N2 . Zn1 . N8 . 89.66(10) yes N2 . Zn1 . N14 . 159.46(10) yes N8 . Zn1 . N14 . 87.58(10) yes N2 . Zn1 . N20 . 87.65(10) yes N8 . Zn1 . N20 . 160.94(10) yes N14 . Zn1 . N20 . 88.36(10) yes N2 . Zn1 . N651 . 103.39(10) yes N8 . Zn1 . N651 . 101.88(11) yes N14 . Zn1 . N651 . 97.09(10) yes N20 . Zn1 . N651 . 97.09(11) yes Zn1 . N2 . C3 . 127.6(2) yes Zn1 . N2 . C6 . 124.6(2) yes C3 . N2 . C6 . 107.0(3) yes N2 . C3 . C4 . 108.9(3) yes N2 . C3 . C25 . 124.6(3) yes C4 . C3 . C25 . 126.2(3) yes C3 . C4 . C5 . 107.5(3) yes C3 . C4 . H41 . 125.5 no C5 . C4 . H41 . 127.0 no C4 . C5 . C6 . 107.3(3) yes C4 . C5 . H51 . 127.1 no C6 . C5 . H51 . 125.6 no C5 . C6 . N2 . 109.2(3) yes C5 . C6 . C7 . 124.1(3) yes N2 . C6 . C7 . 126.7(3) yes C6 . C7 . C9 . 125.1(3) yes C6 . C7 . C31 . 117.0(3) yes C9 . C7 . C31 . 117.8(3) yes Zn1 . N8 . C9 . 126.6(2) yes Zn1 . N8 . C12 . 126.3(2) yes C9 . N8 . C12 . 106.5(3) yes C7 . C9 . N8 . 125.5(3) yes C7 . C9 . C10 . 124.8(3) yes N8 . C9 . C10 . 109.6(3) yes C9 . C10 . C11 . 107.1(3) yes C9 . C10 . H101 . 126.1 no C11 . C10 . H101 . 126.8 no C10 . C11 . C12 . 107.1(3) yes C10 . C11 . H111 . 127.1 no C12 . C11 . H111 . 125.8 no C11 . C12 . N8 . 109.8(3) yes C11 . C12 . C13 . 124.8(3) yes N8 . C12 . C13 . 125.4(3) yes C12 . C13 . C15 . 124.8(3) yes C12 . C13 . C45 . 119.2(3) yes C15 . C13 . C45 . 116.0(3) yes Zn1 . N14 . C15 . 125.8(2) yes Zn1 . N14 . C18 . 126.2(2) yes C15 . N14 . C18 . 106.1(2) yes C13 . C15 . N14 . 125.3(3) yes C13 . C15 . C16 . 124.6(3) yes N14 . C15 . C16 . 110.0(3) yes C15 . C16 . C17 . 107.1(3) yes C15 . C16 . H161 . 125.7 no C17 . C16 . H161 . 127.2 no C16 . C17 . C18 . 106.9(3) yes C16 . C17 . H171 . 127.0 no C18 . C17 . H171 . 126.1 no C17 . C18 . N14 . 109.9(3) yes C17 . C18 . C19 . 124.8(3) yes N14 . C18 . C19 . 125.3(3) yes C18 . C19 . C21 . 125.7(3) yes C18 . C19 . C51 . 116.8(3) yes C21 . C19 . C51 . 117.4(3) yes Zn1 . N20 . C21 . 127.5(2) yes Zn1 . N20 . C24 . 125.9(2) yes C21 . N20 . C24 . 106.4(3) yes C19 . C21 . N20 . 125.1(3) yes C19 . C21 . C22 . 125.0(3) yes N20 . C21 . C22 . 109.9(3) yes C21 . C22 . C23 . 106.9(3) yes C21 . C22 . H221 . 126.1 no C23 . C22 . H221 . 127.0 no C22 . C23 . C24 . 106.7(3) yes C22 . C23 . C27 . 130.9(3) yes C24 . C23 . C27 . 122.3(3) yes C23 . C24 . N20 . 110.0(3) yes C23 . C24 . C25 . 121.9(3) yes N20 . C24 . C25 . 127.9(3) yes C3 . C25 . C24 . 122.1(3) yes C3 . C25 . C29 . 121.6(3) yes C24 . C25 . C29 . 116.1(3) yes C23 . C27 . O26 . 122.3(3) yes C23 . C27 . C28 . 115.2(3) yes O26 . C27 . C28 . 122.4(3) yes C27 . C28 . C30 2_665 118.3(3) yes C27 . C28 . C29 . 121.1(3) yes C30 2_665 C28 . C29 . 120.5(3) yes C25 . C29 . C28 . 121.5(3) yes C25 . C29 . C30 . 122.3(3) yes C28 . C29 . C30 . 116.2(3) yes C29 . C30 . C28 2_665 123.1(3) yes C29 . C30 . H301 . 119.0 no C28 2_665 C30 . H301 . 117.9 no C7 . C31 . C32 . 120.7(3) yes C7 . C31 . C36 . 120.0(3) yes C32 . C31 . C36 . 119.3(3) yes C31 . C32 . C33 . 121.3(3) yes C31 . C32 . H321 . 119.9 no C33 . C32 . H321 . 118.8 no C32 . C33 . C34 . 117.9(3) yes C32 . C33 . C37 . 122.0(3) yes C34 . C33 . C37 . 120.0(3) yes C33 . C34 . C35 . 122.6(3) yes C33 . C34 . H341 . 119.0 no C35 . C34 . H341 . 118.4 no C34 . C35 . C36 . 117.6(4) yes C34 . C35 . C41 . 121.6(3) yes C36 . C35 . C41 . 120.8(4) yes C35 . C36 . C31 . 121.2(3) yes C35 . C36 . H361 . 120.3 no C31 . C36 . H361 . 118.5 no C33 . C37 . C380 . 106.9(8) yes C33 . C37 . C390 . 116.3(8) yes C380 . C37 . C390 . 108.17(6) yes C33 . C37 . C400 . 108.9(7) yes C380 . C37 . C400 . 108.16(6) yes C390 . C37 . C400 . 108.17(6) yes C33 . C37 . C381 . 112.4(3) yes C33 . C37 . C391 . 111.2(3) yes C381 . C37 . C391 . 108.16(6) yes C33 . C37 . C401 . 108.6(3) yes C381 . C37 . C401 . 108.18(6) yes C391 . C37 . C401 . 108.15(6) yes C35 . C41 . C420 . 106.4(5) yes C35 . C41 . C430 . 119.4(6) yes C420 . C41 . C430 . 108.17(6) yes C35 . C41 . C440 . 106.2(5) yes C420 . C41 . C440 . 108.14(6) yes C430 . C41 . C440 . 108.17(6) yes C35 . C41 . C421 . 106.2(4) yes C35 . C41 . C431 . 109.1(4) yes C421 . C41 . C431 . 108.16(6) yes C35 . C41 . C441 . 116.7(4) yes C421 . C41 . C441 . 108.21(6) yes C431 . C41 . C441 . 108.19(6) yes C13 . C45 . C46 . 121.3(3) yes C13 . C45 . C50 . 120.2(3) yes C46 . C45 . C50 . 118.4(3) yes C45 . C46 . C47 . 120.7(4) yes C45 . C46 . H461 . 119.1 no C47 . C46 . H461 . 120.2 no C46 . C47 . C48 . 119.9(4) yes C46 . C47 . H471 . 118.2 no C48 . C47 . H471 . 121.9 no C47 . C48 . C49 . 120.6(3) yes C47 . C48 . H481 . 120.3 no C49 . C48 . H481 . 119.2 no C48 . C49 . C50 . 119.4(3) yes C48 . C49 . H491 . 120.2 no C50 . C49 . H491 . 120.4 no C49 . C50 . C45 . 121.1(3) yes C49 . C50 . H501 . 119.5 no C45 . C50 . H501 . 119.4 no C19 . C51 . C52 . 121.5(3) yes C19 . C51 . C56 . 119.7(3) yes C52 . C51 . C56 . 118.8(3) yes C51 . C52 . C53 . 121.8(3) yes C51 . C52 . H521 . 118.5 no C53 . C52 . H521 . 119.6 no C52 . C53 . C54 . 117.1(3) yes C52 . C53 . C57 . 120.5(3) yes C54 . C53 . C57 . 122.4(3) yes C53 . C54 . C55 . 123.0(3) yes C53 . C54 . H541 . 118.2 no C55 . C54 . H541 . 118.8 no C54 . C55 . C56 . 117.7(3) yes C54 . C55 . C61 . 123.7(3) yes C56 . C55 . C61 . 118.6(3) yes C51 . C56 . C55 . 121.5(3) yes C51 . C56 . H561 . 119.1 no C55 . C56 . H561 . 119.4 no C53 . C57 . C580 . 113.2(7) yes C53 . C57 . C590 . 115.7(8) yes C580 . C57 . C590 . 108.18(6) yes C53 . C57 . C600 . 103.0(7) yes C580 . C57 . C600 . 108.16(6) yes C590 . C57 . C600 . 108.17(6) yes C53 . C57 . C581 . 111.0(3) yes C53 . C57 . C591 . 108.1(3) yes C581 . C57 . C591 . 108.19(6) yes C53 . C57 . C601 . 113.1(3) yes C581 . C57 . C601 . 108.17(6) yes C591 . C57 . C601 . 108.14(6) yes C55 . C61 . C62 . 109.3(3) yes C55 . C61 . C63 . 108.9(3) yes C62 . C61 . C63 . 109.1(3) yes C55 . C61 . C64 . 112.4(3) yes C62 . C61 . C64 . 108.1(3) yes C63 . C61 . C64 . 109.1(3) yes C61 . C62 . H622 . 109.5 no C61 . C62 . H621 . 111.4 no H622 . C62 . H621 . 108.7 no C61 . C62 . H623 . 109.8 no H622 . C62 . H623 . 108.6 no H621 . C62 . H623 . 108.8 no C61 . C63 . H631 . 107.7 no C61 . C63 . H633 . 109.7 no H631 . C63 . H633 . 109.9 no C61 . C63 . H632 . 110.3 no H631 . C63 . H632 . 109.2 no H633 . C63 . H632 . 110.1 no C61 . C64 . H641 . 109.6 no C61 . C64 . H643 . 110.9 no H641 . C64 . H643 . 108.5 no C61 . C64 . H642 . 109.5 no H641 . C64 . H642 . 109.3 no H643 . C64 . H642 . 109.0 no C72 . C71 . H711 . 110.3 no C72 . C71 . H712 . 108.8 no H711 . C71 . H712 . 110.2 no C72 . C71 . H713 . 108.6 no H711 . C71 . H713 . 108.9 no H712 . C71 . H713 . 110.0 no C71 . C72 . C73 . 114.2(4) yes C71 . C72 . H722 . 109.1 no C73 . C72 . H722 . 108.3 no C71 . C72 . H721 . 107.5 no C73 . C72 . H721 . 108.8 no H722 . C72 . H721 . 108.9 no C72 . C73 . C74 . 114.8(4) yes C72 . C73 . H731 . 107.9 no C74 . C73 . H731 . 109.3 no C72 . C73 . H732 . 107.6 no C74 . C73 . H732 . 108.5 no H731 . C73 . H732 . 108.7 no C73 . C74 . C75 . 114.5(4) yes C73 . C74 . H741 . 108.4 no C75 . C74 . H741 . 108.6 no C73 . C74 . H742 . 108.0 no C75 . C74 . H742 . 107.6 no H741 . C74 . H742 . 109.7 no C74 . C75 . C76 . 113.9(4) yes C74 . C75 . H751 . 109.1 no C76 . C75 . H751 . 109.2 no C74 . C75 . H752 . 108.7 no C76 . C75 . H752 . 108.3 no H751 . C75 . H752 . 107.6 no C75 . C76 . C77 . 113.7(4) yes C75 . C76 . H761 . 108.0 no C77 . C76 . H761 . 108.0 no C75 . C76 . H762 . 109.3 no C77 . C76 . H762 . 109.2 no H761 . C76 . H762 . 108.6 no C76 . C77 . H772 . 110.5 no C76 . C77 . H771 . 108.8 no H772 . C77 . H771 . 109.6 no C76 . C77 . H773 . 109.0 no H772 . C77 . H773 . 109.4 no H771 . C77 . H773 . 109.4 no C37 . C380 . H3801 . 109.5 no C37 . C380 . H3803 . 109.9 no H3801 . C380 . H3803 . 109.4 no C37 . C380 . H3802 . 109.6 no H3801 . C380 . H3802 . 109.1 no H3803 . C380 . H3802 . 109.3 no C37 . C390 . H3901 . 109.6 no C37 . C390 . H3903 . 109.1 no H3901 . C390 . H3903 . 109.5 no C37 . C390 . H3902 . 109.6 no H3901 . C390 . H3902 . 109.4 no H3903 . C390 . H3902 . 109.7 no C37 . C400 . H4001 . 109.6 no C37 . C400 . H4002 . 109.9 no H4001 . C400 . H4002 . 109.3 no C37 . C400 . H4003 . 109.6 no H4001 . C400 . H4003 . 109.1 no H4002 . C400 . H4003 . 109.3 no C37 . C381 . H3811 . 109.3 no C37 . C381 . H3812 . 108.9 no H3811 . C381 . H3812 . 108.6 no C37 . C381 . H3813 . 110.5 no H3811 . C381 . H3813 . 109.2 no H3812 . C381 . H3813 . 110.3 no C37 . C391 . H3911 . 108.3 no C37 . C391 . H3912 . 110.6 no H3911 . C391 . H3912 . 109.2 no C37 . C391 . H3913 . 108.7 no H3911 . C391 . H3913 . 109.6 no H3912 . C391 . H3913 . 110.4 no C37 . C401 . H4011 . 109.4 no C37 . C401 . H4012 . 109.9 no H4011 . C401 . H4012 . 109.7 no C37 . C401 . H4013 . 108.7 no H4011 . C401 . H4013 . 109.1 no H4012 . C401 . H4013 . 110.0 no C41 . C420 . H4201 . 107.5 no C41 . C420 . H4202 . 108.0 no H4201 . C420 . H4202 . 109.4 no C41 . C420 . H4203 . 108.9 no H4201 . C420 . H4203 . 110.9 no H4202 . C420 . H4203 . 111.9 no C41 . C430 . H4301 . 109.3 no C41 . C430 . H4302 . 109.6 no H4301 . C430 . H4302 . 110.5 no C41 . C430 . H4303 . 108.1 no H4301 . C430 . H4303 . 109.5 no H4302 . C430 . H4303 . 109.9 no C41 . C440 . H4402 . 110.1 no C41 . C440 . H4401 . 110.4 no H4402 . C440 . H4401 . 108.5 no C41 . C440 . H4403 . 110.4 no H4402 . C440 . H4403 . 108.8 no H4401 . C440 . H4403 . 108.4 no C41 . C421 . H4212 . 109.8 no C41 . C421 . H4211 . 109.1 no H4212 . C421 . H4211 . 108.1 no C41 . C421 . H4213 . 111.9 no H4212 . C421 . H4213 . 110.4 no H4211 . C421 . H4213 . 107.3 no C41 . C431 . H4311 . 109.7 no C41 . C431 . H4313 . 109.5 no H4311 . C431 . H4313 . 109.2 no C41 . C431 . H4312 . 110.7 no H4311 . C431 . H4312 . 109.1 no H4313 . C431 . H4312 . 108.6 no C41 . C441 . H4411 . 109.5 no C41 . C441 . H4413 . 110.1 no H4411 . C441 . H4413 . 110.3 no C41 . C441 . H4412 . 106.7 no H4411 . C441 . H4412 . 109.6 no H4413 . C441 . H4412 . 110.6 no C57 . C580 . H5801 . 109.4 no C57 . C580 . H5802 . 109.7 no H5801 . C580 . H5802 . 109.1 no C57 . C580 . H5803 . 109.7 no H5801 . C580 . H5803 . 109.6 no H5802 . C580 . H5803 . 109.3 no C57 . C590 . H5901 . 106.5 no C57 . C590 . H5902 . 105.7 no H5901 . C590 . H5902 . 112.8 no C57 . C590 . H5903 . 105.3 no H5901 . C590 . H5903 . 112.5 no H5902 . C590 . H5903 . 113.3 no C57 . C600 . H6001 . 106.0 no C57 . C600 . H6002 . 105.5 no H6001 . C600 . H6002 . 113.2 no C57 . C600 . H6003 . 106.0 no H6001 . C600 . H6003 . 112.7 no H6002 . C600 . H6003 . 112.6 no C57 . C581 . H5811 . 108.2 no C57 . C581 . H5813 . 107.7 no H5811 . C581 . H5813 . 109.9 no C57 . C581 . H5812 . 109.4 no H5811 . C581 . H5812 . 109.5 no H5813 . C581 . H5812 . 112.1 no C57 . C591 . H5911 . 110.8 no C57 . C591 . H5913 . 110.2 no H5911 . C591 . H5913 . 108.2 no C57 . C591 . H5912 . 109.8 no H5911 . C591 . H5912 . 108.4 no H5913 . C591 . H5912 . 109.4 no C57 . C601 . H6011 . 109.7 no C57 . C601 . H6012 . 110.1 no H6011 . C601 . H6012 . 108.1 no C57 . C601 . H6013 . 110.9 no H6011 . C601 . H6013 . 109.1 no H6012 . C601 . H6013 . 108.9 no Zn1 . N650 . C660 . 119.72(19) yes Zn1 . N650 . C700 . 122.6(2) yes C660 . N650 . C700 . 117.10(7) yes N650 . C660 . C670 . 123.03(7) yes N650 . C660 . H6601 . 118.6 no C670 . C660 . H6601 . 118.4 no C660 . C670 . C680 . 118.45(7) yes C660 . C670 . H6701 . 120.4 no C680 . C670 . H6701 . 121.1 no C670 . C680 . C690 . 118.85(7) yes C670 . C680 . H6801 . 120.8 no C690 . C680 . H6801 . 120.3 no C680 . C690 . C700 . 118.49(7) yes C680 . C690 . H6901 . 120.9 no C700 . C690 . H6901 . 120.6 no C690 . C700 . N650 . 123.06(7) yes C690 . C700 . H7001 . 118.7 no N650 . C700 . H7001 . 118.2 no Zn1 . N651 . C661 . 121.51(15) yes Zn1 . N651 . C701 . 121.28(14) yes C661 . N651 . C701 . 117.20(6) yes N651 . C661 . C671 . 123.10(6) yes N651 . C661 . H6611 . 118.0 no C671 . C661 . H6611 . 118.9 no C661 . C671 . C681 . 118.52(7) yes C661 . C671 . H6711 . 120.1 no C681 . C671 . H6711 . 121.4 no C671 . C681 . C691 . 118.87(7) yes C671 . C681 . H6811 . 121.1 no C691 . C681 . H6811 . 120.1 no C681 . C691 . C701 . 118.54(7) yes C681 . C691 . H6911 . 120.8 no C701 . C691 . H6911 . 120.7 no C691 . C701 . N651 . 123.13(7) yes C691 . C701 . H7011 . 118.9 no N651 . C701 . H7011 . 117.9 no C790 . N780 . C830 . 123.60(7) yes N780 . C790 . C800 . 114.73(7) yes N780 . C790 . H7901 . 121.7 no C800 . C790 . H7901 . 123.5 no C790 . C800 . C810 . 122.84(7) yes C790 . C800 . H8001 . 119.2 no C810 . C800 . H8001 . 117.9 no C800 . C810 . C820 . 120.99(7) yes C800 . C810 . H8101 . 119.6 no C820 . C810 . H8101 . 119.4 no C810 . C820 . C830 . 122.86(7) yes C810 . C820 . H8201 . 119.4 no C830 . C820 . H8201 . 117.7 no N780 . C830 . C820 . 114.75(7) yes N780 . C830 . H8301 . 122.4 no C820 . C830 . H8301 . 122.8 no C791 . N781 . C831 . 123.59(7) yes N781 . C791 . C801 . 114.72(7) yes N781 . C791 . H7911 . 122.9 no C801 . C791 . H7911 . 122.4 no C791 . C801 . C811 . 122.84(7) yes C791 . C801 . H8011 . 118.4 no C811 . C801 . H8011 . 118.7 no C801 . C811 . C821 . 120.98(7) yes C801 . C811 . H8111 . 118.8 no C821 . C811 . H8111 . 120.2 no C811 . C821 . C831 . 122.83(7) yes C811 . C821 . H8211 . 117.1 no C831 . C821 . H8211 . 120.1 no N781 . C831 . C821 . 114.70(7) yes N781 . C831 . H8311 . 121.4 no C821 . C831 . H8311 . 123.9 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C10 . H101 . C590 1_645 145 0.93 2.41 3.225(9) yes C380 . H3802 . C380 2_755 168 0.96 2.58 3.526(9) yes C660 . H6601 . N14 . 124 0.93 2.57 3.185(9) yes C700 . H7001 . C690 2_765 147 0.93 2.52 3.341(9) yes C701 . H7001 . C690 2_765 152 1.18 2.52 3.606(9) yes C671 . H6711 . O26 1_655 145 0.94 2.31 3.122(9) yes C830 . H8301 . C661 1_455 150 0.94 2.46 3.306(9) yes N780 . H8311 . C700 1_455 155 0.99 2.60 3.516(9) yes C831 . H8311 . C700 1_455 162 0.93 2.60 3.493(9) yes #============================================================================== data_5-(C5H5N)2-1.426(C7H16)-1.518(C5H5N) _database_code_depnum_ccdc_archive 'CCDC 860949' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 10-11-22 _audit_creation_method CRYSTALS_ver_14.06 _oxford_structure_analysis_title DIA0115 _chemical_name_systematic . _chemical_melting_point . _cell_length_a 10.038(11) _cell_length_b 18.807(18) _cell_length_c 19.38(2) _cell_angle_alpha 78.31(4) _cell_angle_beta 84.46(4) _cell_angle_gamma 82.55(4) _cell_volume 3544(6) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0070 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 0.2340 1.3590 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C232 H220 N16 O4 Zn4 # Dc = 1.67 Fooo = 1243.33 Mu = 7.53 M = 1778.96 # Found Formula = C154.05 H162.39 N11.52 O2 Zn2 # Dc = 1.10 FOOO = 1243.33 Mu = 3.92 M = 1169.05 _chemical_formula_sum 'C154.044 H162.374 N11.518 O2 Zn2' _chemical_formula_moiety 'C126 H120 N10 O2 Zn2, 1.426(C7 H16), 1.496(C7 H8), 1.518(C5 H5 N)' _chemical_compound_source . _chemical_formula_weight 2338.09 _cell_measurement_reflns_used 6898 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour clear_dark_red _exptl_crystal_size_min 0.005 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_max 0.040 _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1243.332 _exptl_absorpt_coefficient_mu 0.392 # Sheldrick geometric approximatio 0.98 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 1.00 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_radiation_wavelength 0.68890 _diffrn_radiation_type Synchrotron _diffrn_source Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_detector CCD _diffrn_measurement_device ; CrystalLogic Kappa (3 circle) ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_details ; scan: Number of images: 166 Slice: -60.0000 - 106.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 0.0000 XTD: 59.4149 2theta: 20.3237 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 0.0000 XTD: 59.4149 2theta: 20.3237 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 120.0000 XTD: 59.4149 2theta: 20.3237 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 240.0000 XTD: 59.4149 2theta: 20.3237 ; _diffrn_orient_matrix_UB_11 -0.076353 _diffrn_orient_matrix_UB_12 -0.002651 _diffrn_orient_matrix_UB_13 -0.065648 _diffrn_orient_matrix_UB_21 0.038324 _diffrn_orient_matrix_UB_22 0.015533 _diffrn_orient_matrix_UB_23 -0.035727 _diffrn_orient_matrix_UB_31 0.006799 _diffrn_orient_matrix_UB_32 -0.052385 _diffrn_orient_matrix_UB_33 0.000075 _diffrn_orient_matrix_type d*Trek # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 33468 _reflns_number_total 15005 _diffrn_reflns_av_R_equivalents 0.049 # Number of reflections with Friedels Law is 15005 # Theoretical number of reflections is about 22509 _diffrn_reflns_theta_min 1.348 _diffrn_reflns_theta_max 27.630 _diffrn_measured_fraction_theta_max 0.827 _diffrn_reflns_theta_full 25.144 _diffrn_measured_fraction_theta_full 0.960 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -12 _reflns_limit_h_max 13 _reflns_limit_k_min -24 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 4.11 _oxford_diffrn_Wilson_scale 15.74 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.14 _refine_diff_density_max 0.62 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 11003 _refine_ls_number_restraints 1153 _refine_ls_number_parameters 996 _oxford_refine_ls_R_factor_ref 0.1284 _refine_ls_wR_factor_ref 0.2667 _refine_ls_goodness_of_fit_ref 0.9073 _refine_ls_shift/su_max 0.0056972 _refine_ls_shift/su_mean 0.0002461 # The values computed from all data _oxford_reflns_number_all 11003 _refine_ls_R_factor_all 0.1284 _refine_ls_wR_factor_all 0.2667 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8979 _refine_ls_R_factor_gt 0.1106 _refine_ls_wR_factor_gt 0.2531 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _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: 108. 178. 102. 38.4 7.98 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Rigaku, 2009. CrystalClear-SM Expert 2.0 r4. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Zn1 Zn 0.37838(6) 0.18638(3) 0.96949(3) 0.0542 1.0000 Uani . . . . . . . N2 N 0.3658(4) 0.2374(2) 1.0564(2) 0.0540 1.0000 Uani . . . . . . . C3 C 0.4099(5) 0.3031(3) 1.0591(3) 0.0532 1.0000 Uani . . . . . . . C4 C 0.3943(5) 0.3143(3) 1.1315(3) 0.0628 1.0000 Uani . . . . . . . C5 C 0.3374(6) 0.2567(3) 1.1711(3) 0.0637 1.0000 Uani . . . . . . . C6 C 0.3187(5) 0.2084(3) 1.1243(3) 0.0571 1.0000 Uani . . . . . . . C7 C 0.2650(5) 0.1424(3) 1.1459(3) 0.0573 1.0000 Uani . . . . . . . N8 N 0.3053(4) 0.0980(2) 1.0336(2) 0.0548 1.0000 Uani . . . . . . . C9 C 0.2632(5) 0.0900(3) 1.1038(3) 0.0561 1.0000 Uani . . . . . . . C10 C 0.2153(5) 0.0190(3) 1.1292(3) 0.0630 1.0000 Uani . . . . . . . C11 C 0.2285(5) -0.0151(3) 1.0739(3) 0.0599 1.0000 Uani . . . . . . . C12 C 0.2849(5) 0.0343(3) 1.0135(3) 0.0571 1.0000 Uani . . . . . . . C13 C 0.3177(5) 0.0171(3) 0.9466(3) 0.0569 1.0000 Uani . . . . . . . N14 N 0.4462(4) 0.1203(2) 0.8961(2) 0.0552 1.0000 Uani . . . . . . . C15 C 0.3953(5) 0.0570(3) 0.8918(3) 0.0561 1.0000 Uani . . . . . . . C16 C 0.4396(5) 0.0368(3) 0.8251(3) 0.0618 1.0000 Uani . . . . . . . C17 C 0.5201(5) 0.0864(3) 0.7902(3) 0.0645 1.0000 Uani . . . . . . . C18 C 0.5234(5) 0.1397(3) 0.8347(3) 0.0587 1.0000 Uani . . . . . . . C19 C 0.5975(5) 0.2000(3) 0.8180(3) 0.0599 1.0000 Uani . . . . . . . N20 N 0.5148(4) 0.2566(2) 0.9217(2) 0.0575 1.0000 Uani . . . . . . . C21 C 0.5935(5) 0.2544(3) 0.8593(3) 0.0566 1.0000 Uani . . . . . . . C22 C 0.6620(5) 0.3177(3) 0.8393(3) 0.0649 1.0000 Uani . . . . . . . C23 C 0.6213(5) 0.3598(3) 0.8888(3) 0.0587 1.0000 Uani . . . . . . . C24 C 0.5305(5) 0.3203(3) 0.9399(3) 0.0561 1.0000 Uani . . . . . . . C25 C 0.4719(5) 0.3471(3) 0.9998(3) 0.0532 1.0000 Uani . . . . . . . O26 O 0.7416(4) 0.4628(2) 0.8546(2) 0.0745 1.0000 Uani . . . . . . . C27 C 0.6570(5) 0.4303(3) 0.8962(3) 0.0630 1.0000 Uani . . . . . . . C28 C 0.5787(5) 0.4636(3) 0.9520(3) 0.0577 1.0000 Uani . . . . . . . C29 C 0.4861(5) 0.4245(3) 1.0004(3) 0.0558 1.0000 Uani . . . . . . . C30 C 0.4076(5) 0.4642(3) 1.0459(3) 0.0613 1.0000 Uani . . . . . . . C31 C 0.2036(6) 0.1258(3) 1.2201(3) 0.0639 1.0000 Uani . . . . . . . C32 C 0.0681(6) 0.1477(4) 1.2335(4) 0.0773 1.0000 Uani . . . . . . . C33 C 0.0061(5) 0.1313(4) 1.3024(4) 0.1028 1.0000 Uani D . . . . . . C34 C 0.0855(8) 0.0951(4) 1.3550(4) 0.0927 1.0000 Uani . . . . . . . C35 C 0.2228(7) 0.0722(4) 1.3437(3) 0.1005 1.0000 Uani D . . . . . . C36 C 0.2799(6) 0.0885(3) 1.2749(3) 0.0702 1.0000 Uani . . . . . . . C41 C 0.3049(6) 0.0259(3) 1.4038(2) 0.1162 1.0000 Uani D . . . . . . C45 C 0.2677(5) -0.0512(3) 0.9349(3) 0.0596 1.0000 Uani . . . . . . . C46 C 0.1294(5) -0.0560(3) 0.9401(4) 0.0692 1.0000 Uani . . . . . . . C47 C 0.0815(6) -0.1205(3) 0.9359(4) 0.0804 1.0000 Uani . . . . . . . C48 C 0.1684(6) -0.1797(3) 0.9248(4) 0.0770 1.0000 Uani . . . . . . . C49 C 0.3043(6) -0.1755(3) 0.9180(4) 0.0700 1.0000 Uani . . . . . . . C50 C 0.3550(5) -0.1116(3) 0.9235(3) 0.0629 1.0000 Uani . . . . . . . C51 C 0.6857(6) 0.2089(3) 0.7509(3) 0.0637 1.0000 Uani . . . . . . . C52 C 0.6340(6) 0.2468(3) 0.6887(3) 0.0720 1.0000 Uani . . . . . . . C53 C 0.7155(8) 0.2557(4) 0.6254(3) 0.0821 1.0000 Uani . . . . . . . C54 C 0.8475(7) 0.2239(4) 0.6273(4) 0.0858 1.0000 Uani . . . . . . . C55 C 0.9024(6) 0.1847(4) 0.6888(4) 0.0751 1.0000 Uani . . . . . . . C56 C 0.8182(6) 0.1775(3) 0.7507(3) 0.0642 1.0000 Uani . . . . . . . C57 C 0.6511(10) 0.2973(5) 0.5580(4) 0.1077 1.0000 Uani . . . . . . . C58 C 0.5419(12) 0.2564(8) 0.5414(5) 0.1550 1.0000 Uani . . . . . . . C59 C 0.5926(14) 0.3739(6) 0.5672(6) 0.1682 1.0000 Uani . . . . . . . C60 C 0.7554(12) 0.3066(7) 0.4934(5) 0.1529 1.0000 Uani . . . . . . . C61 C 1.0495(7) 0.1508(5) 0.6871(5) 0.1019 1.0000 Uani . . . . . . . C62 C 1.1421(10) 0.2088(7) 0.6581(8) 0.1826 1.0000 Uani . . . . . . . C63 C 1.0651(11) 0.0956(7) 0.6385(7) 0.1798 1.0000 Uani . . . . . . . C64 C 1.0920(8) 0.1121(7) 0.7596(6) 0.1481 1.0000 Uani . . . . . . . N65 N 0.2097(4) 0.2478(2) 0.9191(3) 0.0584 1.0000 Uani . . . . . . . C66 C 0.1020(7) 0.2706(5) 0.9555(4) 0.1029 1.0000 Uani . . . . . . . C67 C -0.0028(8) 0.3193(6) 0.9245(5) 0.1248 1.0000 Uani . . . . . . . C68 C 0.0027(7) 0.3434(4) 0.8541(4) 0.0842 1.0000 Uani . . . . . . . C69 C 0.1168(9) 0.3240(5) 0.8176(5) 0.1172 1.0000 Uani . . . . . . . C70 C 0.2206(8) 0.2757(5) 0.8524(4) 0.1093 1.0000 Uani . . . . . . . C71 C 0.3975(16) 0.4537(9) 0.7438(10) 0.1639 0.713(13) Uani D U P . . . . C72 C 0.4369(19) 0.5262(10) 0.7492(9) 0.1799 0.713(13) Uani D U P . . . . C73 C 0.5329(16) 0.5453(9) 0.6864(8) 0.1560 0.713(13) Uani D U P . . . . C74 C 0.5861(18) 0.6163(9) 0.6861(8) 0.1674 0.713(13) Uani D U P . . . . C75 C 0.6920(15) 0.6405(9) 0.6296(9) 0.1627 0.713(13) Uani D U P . . . . C76 C 0.7547(18) 0.7089(8) 0.6272(8) 0.1623 0.713(13) Uani D U P . . . . C77 C 0.856(2) 0.7246(11) 0.5657(10) 0.2110 0.713(13) Uani D U P . . . . C370 C -0.1493(6) 0.1502(5) 1.3092(4) 0.1138 0.569(18) Uani D . P 1 1 . . C380 C -0.2167(10) 0.1011(10) 1.2707(7) 0.1145 0.569(18) Uani D . P 1 1 . . C390 C -0.1870(11) 0.2311(6) 1.2756(9) 0.1204 0.569(18) Uani D . P 1 1 . . C400 C -0.2005(11) 0.1369(8) 1.3882(6) 0.1210 0.569(18) Uani D . P 1 1 . . C371 C -0.1375(7) 0.1645(6) 1.3207(5) 0.1133 0.431(18) Uani D . P 1 2 . . C381 C -0.2340(10) 0.1489(14) 1.2696(9) 0.1180 0.431(18) Uani D . P 1 2 . . C391 C -0.1407(18) 0.2481(6) 1.3139(12) 0.1133 0.431(18) Uani D . P 1 2 . . C401 C -0.1839(13) 0.1303(10) 1.3975(7) 0.1189 0.431(18) Uani D . P 1 2 . . C420 C 0.2117(11) 0.0098(13) 1.4720(5) 0.1201 0.234(8) Uani D . P 2 1 . . C430 C 0.367(2) -0.0468(8) 1.3828(7) 0.1203 0.234(8) Uani D . P 2 1 . . C440 C 0.4191(19) 0.0683(8) 1.4173(11) 0.1180 0.234(8) Uani D . P 2 1 . . C421 C 0.2813(10) 0.0620(5) 1.4691(4) 0.1257 0.766(8) Uani D . P 2 2 . . C431 C 0.2599(10) -0.0517(4) 1.4233(5) 0.1235 0.766(8) Uani D . P 2 2 . . C441 C 0.4568(7) 0.0204(6) 1.3793(4) 0.1239 0.766(8) Uani D . P 2 2 . . N780 N 0.9186(18) 0.3430(6) 0.0985(5) 0.0883 0.348(15) Uani D . P 3 1 . . C790 C 1.0206(13) 0.3719(8) 0.1129(5) 0.0912 0.348(15) Uani D . P 3 1 . . C800 C 1.0064(13) 0.4411(8) 0.1269(5) 0.0948 0.348(15) Uani D . P 3 1 . . C810 C 0.8836(16) 0.4790(6) 0.1249(5) 0.0965 0.348(15) Uani D . P 3 1 . . C820 C 0.7783(12) 0.4493(9) 0.1099(5) 0.0937 0.348(15) Uani D . P 3 1 . . C830 C 0.7997(15) 0.3799(9) 0.0966(5) 0.0902 0.348(15) Uani D . P 3 1 . . N781 N 0.9360(17) 0.3432(6) 0.1090(5) 0.0945 0.411(15) Uani D . P 3 2 . . C791 C 1.0285(12) 0.3873(8) 0.0961(5) 0.0966 0.411(15) Uani D . P 3 2 . . C801 C 0.9964(12) 0.4615(7) 0.0847(5) 0.0990 0.411(15) Uani D . P 3 2 . . C811 C 0.8659(13) 0.4880(6) 0.0862(5) 0.0944 0.411(15) Uani D . P 3 2 . . C821 C 0.7702(10) 0.4426(8) 0.0993(5) 0.0911 0.411(15) Uani D . P 3 2 . . C831 C 0.8095(15) 0.3691(8) 0.1102(5) 0.0921 0.411(15) Uani D . P 3 2 . . C840 C 0.8079(11) 0.5493(10) 0.4774(6) 0.1855 0.529(16) Uani D . P 4 1 . . C850 C 0.9039(9) 0.5418(6) 0.4145(5) 0.1749 0.529(16) Uani D . P 4 1 . . C860 C 0.9984(10) 0.5892(5) 0.3934(6) 0.1755 0.529(16) Uani D . P 4 1 . . C870 C 1.0854(9) 0.5825(8) 0.3359(7) 0.1745 0.529(16) Uani D . P 4 1 . . C880 C 1.0786(13) 0.5280(9) 0.2999(5) 0.1704 0.529(16) Uani D . P 4 1 . . C890 C 0.9837(16) 0.4809(7) 0.3207(7) 0.1716 0.529(16) Uani D . P 4 1 . . C900 C 0.8970(12) 0.4874(6) 0.3784(7) 0.1720 0.529(16) Uani D . P 4 1 . . C841 C 0.7837(19) 0.594(2) 0.4674(10) 0.1797 0.219(16) Uani D . P 4 2 . . C851 C 0.8779(11) 0.5626(10) 0.4139(9) 0.1772 0.219(16) Uani D . P 4 2 . . C861 C 0.9962(11) 0.5911(6) 0.3913(6) 0.1764 0.219(16) Uani D . P 4 2 . . C871 C 1.0819(18) 0.5628(12) 0.3422(6) 0.1770 0.219(16) Uani D . P 4 2 . . C881 C 1.049(4) 0.5063(12) 0.3153(8) 0.1767 0.219(16) Uani D . P 4 2 . . C891 C 0.931(4) 0.4780(6) 0.3377(15) 0.1772 0.219(16) Uani D . P 4 2 . . C901 C 0.845(3) 0.5060(10) 0.3872(16) 0.1775 0.219(16) Uani D . P 4 2 . . H41 H 0.4197 0.3547 1.1472 0.0754 1.0000 Uiso R . . . . . . H51 H 0.3142 0.2494 1.2195 0.0756 1.0000 Uiso R . . . . . . H101 H 0.1815 0.0009 1.1750 0.0747 1.0000 Uiso R . . . . . . H111 H 0.2057 -0.0613 1.0745 0.0707 1.0000 Uiso R . . . . . . H161 H 0.4165 -0.0028 0.8092 0.0741 1.0000 Uiso R . . . . . . H171 H 0.5659 0.0866 0.7458 0.0767 1.0000 Uiso R . . . . . . H221 H 0.7218 0.3287 0.7998 0.0768 1.0000 Uiso R . . . . . . H301 H 0.3419 0.4416 1.0769 0.0731 1.0000 Uiso R . . . . . . H321 H 0.0170 0.1733 1.1966 0.0927 1.0000 Uiso R . . . . . . H341 H 0.0459 0.0851 1.4009 0.1108 1.0000 Uiso R . . . . . . H361 H 0.3711 0.0743 1.2654 0.0840 1.0000 Uiso R . . . . . . H461 H 0.0685 -0.0151 0.9457 0.0827 1.0000 Uiso R . . . . . . H471 H -0.0111 -0.1236 0.9406 0.0959 1.0000 Uiso R . . . . . . H481 H 0.1349 -0.2229 0.9221 0.0919 1.0000 Uiso R . . . . . . H491 H 0.3638 -0.2157 0.9095 0.0840 1.0000 Uiso R . . . . . . H501 H 0.4491 -0.1089 0.9192 0.0748 1.0000 Uiso R . . . . . . H521 H 0.5446 0.2666 0.6887 0.0867 1.0000 Uiso R . . . . . . H541 H 0.9030 0.2297 0.5854 0.1020 1.0000 Uiso R . . . . . . H561 H 0.8517 0.1512 0.7932 0.0768 1.0000 Uiso R . . . . . . H583 H 0.5032 0.2826 0.4986 0.2359 1.0000 Uiso R . . . . . . H582 H 0.4730 0.2531 0.5796 0.2359 1.0000 Uiso R . . . . . . H581 H 0.5795 0.2081 0.5352 0.2360 1.0000 Uiso R . . . . . . H591 H 0.5494 0.3978 0.5247 0.2510 1.0000 Uiso R . . . . . . H593 H 0.6633 0.4013 0.5746 0.2511 1.0000 Uiso R . . . . . . H592 H 0.5263 0.3708 0.6070 0.2510 1.0000 Uiso R . . . . . . H601 H 0.7082 0.3292 0.4522 0.2290 1.0000 Uiso R . . . . . . H603 H 0.8219 0.3372 0.4996 0.2290 1.0000 Uiso R . . . . . . H602 H 0.7998 0.2594 0.4877 0.2290 1.0000 Uiso R . . . . . . H621 H 1.2329 0.1859 0.6548 0.2700 1.0000 Uiso R . . . . . . H622 H 1.1337 0.2429 0.6897 0.2700 1.0000 Uiso R . . . . . . H623 H 1.1160 0.2336 0.6120 0.2700 1.0000 Uiso R . . . . . . H633 H 1.1512 0.0666 0.6438 0.2640 1.0000 Uiso R . . . . . . H632 H 0.9941 0.0644 0.6513 0.2641 1.0000 Uiso R . . . . . . H631 H 1.0600 0.1213 0.5903 0.2640 1.0000 Uiso R . . . . . . H643 H 1.1874 0.0957 0.7564 0.2219 1.0000 Uiso R . . . . . . H642 H 1.0734 0.1456 0.7920 0.2219 1.0000 Uiso R . . . . . . H641 H 1.0419 0.0702 0.7759 0.2220 1.0000 Uiso R . . . . . . H661 H 0.0965 0.2544 1.0046 0.1251 1.0000 Uiso R . . . . . . H671 H -0.0790 0.3346 0.9528 0.1489 1.0000 Uiso R . . . . . . H681 H -0.0694 0.3729 0.8321 0.1010 1.0000 Uiso R . . . . . . H691 H 0.1275 0.3421 0.7690 0.1411 1.0000 Uiso R . . . . . . H701 H 0.3003 0.2633 0.8261 0.1321 1.0000 Uiso R . . . . . . H3802 H -0.3118 0.1041 1.2842 0.1710 0.569(18) Uiso R . P 1 1 . . H3801 H -0.1784 0.0509 1.2830 0.1710 0.569(18) Uiso R . P 1 1 . . H3803 H -0.2035 0.1171 1.2203 0.1709 0.569(18) Uiso R . P 1 1 . . H3901 H -0.2774 0.2465 1.2925 0.1810 0.569(18) Uiso R . P 1 1 . . H3903 H -0.1243 0.2602 1.2886 0.1810 0.569(18) Uiso R . P 1 1 . . H3902 H -0.1822 0.2358 1.2249 0.1809 0.569(18) Uiso R . P 1 1 . . H4003 H -0.2992 0.1430 1.3916 0.1819 0.569(18) Uiso R . P 1 1 . . H4002 H -0.1668 0.1726 1.4109 0.1819 0.569(18) Uiso R . P 1 1 . . H4001 H -0.1669 0.0871 1.4105 0.1820 0.569(18) Uiso R . P 1 1 . . H3811 H -0.3218 0.1752 1.2772 0.1760 0.431(18) Uiso R . P 1 2 . . H3812 H -0.2418 0.0974 1.2776 0.1760 0.431(18) Uiso R . P 1 2 . . H3813 H -0.1988 0.1654 1.2217 0.1760 0.431(18) Uiso R . P 1 2 . . H3913 H -0.2317 0.2696 1.3222 0.1690 0.431(18) Uiso R . P 1 2 . . H3911 H -0.0858 0.2579 1.3483 0.1689 0.431(18) Uiso R . P 1 2 . . H3912 H -0.1055 0.2692 1.2673 0.1690 0.431(18) Uiso R . P 1 2 . . H4012 H -0.2764 0.1539 1.4084 0.1780 0.431(18) Uiso R . P 1 2 . . H4011 H -0.1195 0.1399 1.4297 0.1779 0.431(18) Uiso R . P 1 2 . . H4013 H -0.1843 0.0769 1.4007 0.1780 0.431(18) Uiso R . P 1 2 . . H4201 H 0.2641 -0.0289 1.5078 0.1800 0.234(8) Uiso R . P 2 1 . . H4203 H 0.1865 0.0576 1.4900 0.1799 0.234(8) Uiso R . P 2 1 . . H4202 H 0.1281 -0.0092 1.4588 0.1800 0.234(8) Uiso R . P 2 1 . . H4303 H 0.4075 -0.0783 1.4237 0.1800 0.234(8) Uiso R . P 2 1 . . H4302 H 0.2958 -0.0700 1.3676 0.1800 0.234(8) Uiso R . P 2 1 . . H4301 H 0.4359 -0.0359 1.3443 0.1800 0.234(8) Uiso R . P 2 1 . . H4401 H 0.4095 0.0742 1.4657 0.1770 0.234(8) Uiso R . P 2 1 . . H4402 H 0.4120 0.1156 1.3868 0.1769 0.234(8) Uiso R . P 2 1 . . H4403 H 0.5055 0.0419 1.4077 0.1771 0.234(8) Uiso R . P 2 1 . . H4213 H 0.3409 0.0306 1.5078 0.1869 0.766(8) Uiso R . P 2 2 . . H4211 H 0.1790 0.0619 1.4857 0.1868 0.766(8) Uiso R . P 2 2 . . H4212 H 0.3097 0.1152 1.4520 0.1870 0.766(8) Uiso R . P 2 2 . . H4312 H 0.3180 -0.0818 1.4568 0.1840 0.766(8) Uiso R . P 2 2 . . H4311 H 0.1689 -0.0493 1.4439 0.1840 0.766(8) Uiso R . P 2 2 . . H4313 H 0.2635 -0.0727 1.3816 0.1839 0.766(8) Uiso R . P 2 2 . . H4411 H 0.5088 -0.0059 1.4240 0.1848 0.766(8) Uiso R . P 2 2 . . H4413 H 0.4799 0.0750 1.3597 0.1851 0.766(8) Uiso R . P 2 2 . . H4412 H 0.4714 -0.0117 1.3398 0.1849 0.766(8) Uiso R . P 2 2 . . H713 H 0.3422 0.4362 0.7855 0.2600 0.713(13) Uiso R . P . . . . H712 H 0.4772 0.4200 0.7400 0.2600 0.713(13) Uiso R . P . . . . H711 H 0.3481 0.4600 0.7025 0.2600 0.713(13) Uiso R . P . . . . H722 H 0.4822 0.5224 0.7923 0.2372 0.713(13) Uiso R . P . . . . H721 H 0.3586 0.5629 0.7486 0.2371 0.713(13) Uiso R . P . . . . H731 H 0.6085 0.5074 0.6874 0.2041 0.713(13) Uiso R . P . . . . H732 H 0.4858 0.5488 0.6443 0.2041 0.713(13) Uiso R . P . . . . H742 H 0.6226 0.6117 0.7316 0.2211 0.713(13) Uiso R . P . . . . H741 H 0.5104 0.6546 0.6814 0.2209 0.713(13) Uiso R . P . . . . H752 H 0.7652 0.6009 0.6346 0.2131 0.713(13) Uiso R . P . . . . H751 H 0.6548 0.6448 0.5842 0.2132 0.713(13) Uiso R . P . . . . H761 H 0.8013 0.7031 0.6698 0.2121 0.713(13) Uiso R . P . . . . H762 H 0.6835 0.7492 0.6250 0.2120 0.713(13) Uiso R . P . . . . H772 H 0.9183 0.7547 0.5764 0.3281 0.713(13) Uiso R . P . . . . H771 H 0.9032 0.6794 0.5565 0.3280 0.713(13) Uiso R . P . . . . H773 H 0.8095 0.7495 0.5247 0.3281 0.713(13) Uiso R . P . . . . H7901 H 1.1070 0.3496 0.1051 0.1220 0.348(15) Uiso R . P 3 1 . . H8001 H 1.0777 0.4625 0.1387 0.1260 0.348(15) Uiso R . P 3 1 . . H8101 H 0.8700 0.5290 0.1257 0.1302 0.348(15) Uiso R . P 3 1 . . H8201 H 0.6907 0.4711 0.1158 0.1241 0.348(15) Uiso R . P 3 1 . . H8301 H 0.7303 0.3579 0.0835 0.1211 0.348(15) Uiso R . P 3 1 . . H7911 H 1.1164 0.3672 0.1038 0.1100 0.411(15) Uiso R . P 3 2 . . H8011 H 1.0635 0.4924 0.0718 0.1130 0.411(15) Uiso R . P 3 2 . . H8111 H 0.8424 0.5381 0.0839 0.1090 0.411(15) Uiso R . P 3 2 . . H8211 H 0.6804 0.4611 0.0953 0.1021 0.411(15) Uiso R . P 3 2 . . H8311 H 0.7437 0.3372 0.1242 0.1040 0.411(15) Uiso R . P 3 2 . . H8401 H 0.8073 0.5021 0.5082 0.2791 0.529(16) Uiso R . P 4 1 . . H8402 H 0.8387 0.5832 0.5020 0.2791 0.529(16) Uiso R . P 4 1 . . H8403 H 0.7182 0.5668 0.4628 0.2791 0.529(16) Uiso R . P 4 1 . . H8601 H 1.0032 0.6259 0.4184 0.2162 0.529(16) Uiso R . P 4 1 . . H8701 H 1.1483 0.6158 0.3208 0.2151 0.529(16) Uiso R . P 4 1 . . H8801 H 1.1379 0.5240 0.2605 0.2111 0.529(16) Uiso R . P 4 1 . . H8901 H 0.9786 0.4444 0.2951 0.2120 0.529(16) Uiso R . P 4 1 . . H9001 H 0.8339 0.4544 0.3936 0.2110 0.529(16) Uiso R . P 4 1 . . H8411 H 0.7537 0.5527 0.5012 0.2791 0.219(16) Uiso R . P 4 2 . . H8413 H 0.8265 0.6243 0.4913 0.2790 0.219(16) Uiso R . P 4 2 . . H8412 H 0.7075 0.6222 0.4441 0.2790 0.219(16) Uiso R . P 4 2 . . H8611 H 1.0123 0.6301 0.4109 0.2181 0.219(16) Uiso R . P 4 2 . . H8711 H 1.1604 0.5849 0.3282 0.2191 0.219(16) Uiso R . P 4 2 . . H8811 H 1.1100 0.4898 0.2813 0.2181 0.219(16) Uiso R . P 4 2 . . H8911 H 0.9137 0.4393 0.3176 0.2201 0.219(16) Uiso R . P 4 2 . . H9011 H 0.7674 0.4834 0.4019 0.2190 0.219(16) Uiso R . P 4 2 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0445(3) 0.0498(4) 0.0722(4) -0.0225(3) 0.0061(3) -0.0097(2) N2 0.041(2) 0.046(2) 0.074(3) -0.014(2) 0.002(2) -0.0061(18) C3 0.041(3) 0.052(3) 0.068(3) -0.020(2) 0.004(2) -0.003(2) C4 0.058(3) 0.056(3) 0.081(4) -0.031(3) 0.007(3) -0.008(3) C5 0.059(3) 0.061(3) 0.073(4) -0.021(3) 0.006(3) -0.011(3) C6 0.047(3) 0.059(3) 0.070(3) -0.026(3) 0.009(2) -0.007(2) C7 0.043(3) 0.061(3) 0.069(3) -0.022(3) 0.004(2) -0.005(2) N8 0.041(2) 0.055(2) 0.073(3) -0.025(2) 0.0045(19) -0.0075(18) C9 0.045(3) 0.053(3) 0.074(4) -0.020(3) -0.001(2) -0.006(2) C10 0.049(3) 0.060(3) 0.082(4) -0.020(3) 0.008(3) -0.010(2) C11 0.049(3) 0.049(3) 0.083(4) -0.018(3) 0.007(3) -0.011(2) C12 0.040(3) 0.053(3) 0.082(4) -0.024(3) 0.009(2) -0.013(2) C13 0.040(3) 0.055(3) 0.078(4) -0.024(3) 0.002(2) -0.005(2) N14 0.046(2) 0.054(2) 0.068(3) -0.018(2) 0.008(2) -0.0104(19) C15 0.041(3) 0.053(3) 0.077(4) -0.023(3) 0.001(2) -0.005(2) C16 0.048(3) 0.062(3) 0.082(4) -0.031(3) 0.008(3) -0.011(2) C17 0.055(3) 0.065(3) 0.079(4) -0.033(3) 0.007(3) -0.006(3) C18 0.044(3) 0.056(3) 0.079(4) -0.028(3) 0.004(2) -0.001(2) C19 0.050(3) 0.062(3) 0.067(3) -0.015(3) 0.003(2) -0.005(2) N20 0.047(2) 0.053(2) 0.075(3) -0.025(2) 0.007(2) -0.0065(19) C21 0.049(3) 0.051(3) 0.074(3) -0.027(3) 0.006(2) -0.001(2) C22 0.054(3) 0.063(3) 0.082(4) -0.029(3) 0.014(3) -0.015(3) C23 0.050(3) 0.051(3) 0.076(4) -0.019(3) 0.013(2) -0.010(2) C24 0.044(3) 0.050(3) 0.078(4) -0.022(3) 0.004(2) -0.010(2) C25 0.040(3) 0.052(3) 0.069(3) -0.020(2) 0.007(2) -0.007(2) O26 0.061(2) 0.062(2) 0.104(3) -0.030(2) 0.022(2) -0.0199(19) C27 0.046(3) 0.055(3) 0.091(4) -0.026(3) 0.014(3) -0.010(2) C28 0.049(3) 0.050(3) 0.077(4) -0.023(3) 0.013(2) -0.013(2) C29 0.047(3) 0.049(3) 0.073(3) -0.017(2) 0.006(2) -0.008(2) C30 0.049(3) 0.054(3) 0.083(4) -0.023(3) 0.013(3) -0.013(2) C31 0.062(3) 0.057(3) 0.075(4) -0.021(3) 0.008(3) -0.010(3) C32 0.069(4) 0.081(4) 0.075(4) -0.014(3) 0.019(3) 0.001(3) C33 0.087(4) 0.115(4) 0.091(4) -0.014(3) 0.032(3) 0.007(3) C34 0.096(5) 0.109(6) 0.073(4) -0.024(4) 0.024(4) -0.019(4) C35 0.116(4) 0.123(4) 0.065(3) -0.021(3) -0.008(3) -0.014(4) C36 0.068(4) 0.072(4) 0.070(4) -0.019(3) 0.005(3) -0.010(3) C41 0.128(4) 0.142(4) 0.074(3) -0.015(3) -0.013(3) -0.008(3) C45 0.045(3) 0.056(3) 0.082(4) -0.026(3) 0.003(2) -0.008(2) C46 0.047(3) 0.059(3) 0.106(5) -0.029(3) 0.003(3) -0.006(2) C47 0.046(3) 0.068(4) 0.135(6) -0.034(4) -0.002(3) -0.014(3) C48 0.059(3) 0.062(4) 0.119(5) -0.034(3) -0.010(3) -0.011(3) C49 0.052(3) 0.056(3) 0.106(5) -0.026(3) -0.007(3) -0.003(3) C50 0.046(3) 0.055(3) 0.092(4) -0.028(3) 0.001(3) -0.007(2) C51 0.058(3) 0.062(3) 0.075(4) -0.028(3) 0.010(3) -0.009(3) C52 0.069(4) 0.072(4) 0.076(4) -0.024(3) 0.006(3) -0.003(3) C53 0.100(5) 0.082(4) 0.062(4) -0.018(3) 0.009(3) -0.008(4) C54 0.079(4) 0.094(5) 0.081(5) -0.024(4) 0.024(4) -0.004(4) C55 0.062(4) 0.077(4) 0.087(5) -0.027(3) 0.020(3) -0.013(3) C56 0.057(3) 0.060(3) 0.075(4) -0.018(3) 0.011(3) -0.010(3) C57 0.115(6) 0.125(7) 0.071(5) -0.011(4) 0.011(4) 0.006(5) C58 0.140(9) 0.225(13) 0.098(7) -0.012(8) -0.039(6) -0.020(9) C59 0.236(14) 0.120(8) 0.113(8) 0.000(6) -0.001(8) 0.069(9) C60 0.172(10) 0.183(11) 0.078(6) 0.003(6) 0.021(6) 0.006(8) C61 0.065(4) 0.103(6) 0.129(7) -0.024(5) 0.032(4) -0.002(4) C62 0.074(6) 0.191(12) 0.252(15) 0.026(11) 0.026(7) -0.040(7) C63 0.119(8) 0.203(13) 0.214(13) -0.098(11) 0.022(8) 0.059(9) C64 0.064(5) 0.202(11) 0.146(9) 0.003(8) 0.015(5) 0.028(6) N65 0.048(2) 0.060(3) 0.070(3) -0.022(2) -0.002(2) -0.002(2) C66 0.067(4) 0.134(7) 0.090(5) -0.005(5) 0.004(4) 0.021(4) C67 0.073(5) 0.168(9) 0.113(7) -0.015(6) 0.011(5) 0.028(5) C68 0.065(4) 0.085(5) 0.097(5) -0.020(4) -0.005(4) 0.015(3) C69 0.099(6) 0.146(8) 0.090(6) -0.006(5) -0.004(5) 0.017(6) C70 0.077(5) 0.149(8) 0.078(5) 0.001(5) -0.005(4) 0.039(5) C71 0.122(11) 0.184(13) 0.174(15) -0.022(11) -0.042(10) 0.028(9) C72 0.175(16) 0.212(15) 0.152(13) -0.038(12) -0.022(9) -0.009(11) C73 0.141(12) 0.185(12) 0.140(11) -0.036(10) -0.039(7) 0.016(8) C74 0.195(15) 0.188(13) 0.122(11) -0.051(10) -0.008(8) 0.000(9) C75 0.152(13) 0.157(11) 0.158(12) -0.009(10) -0.019(8) 0.036(8) C76 0.207(15) 0.139(11) 0.122(10) -0.035(9) 0.025(9) 0.035(8) C77 0.21(2) 0.190(17) 0.21(2) -0.051(15) 0.076(14) 0.012(12) C370 0.092(4) 0.122(5) 0.106(5) -0.008(4) 0.037(4) 0.013(4) C380 0.086(6) 0.123(7) 0.111(6) -0.002(5) 0.033(5) 0.012(5) C390 0.097(6) 0.123(6) 0.117(7) -0.007(6) 0.036(6) 0.019(5) C400 0.101(6) 0.130(7) 0.110(6) -0.008(6) 0.043(6) 0.009(6) C371 0.093(5) 0.133(5) 0.094(5) -0.014(5) 0.037(4) 0.014(5) C381 0.095(6) 0.139(7) 0.101(7) -0.016(7) 0.032(5) 0.017(6) C391 0.094(6) 0.133(6) 0.092(7) -0.014(6) 0.037(6) 0.020(6) C401 0.099(7) 0.139(7) 0.098(6) -0.012(6) 0.043(6) 0.012(7) C420 0.130(7) 0.148(7) 0.077(6) -0.012(6) -0.012(5) -0.009(6) C430 0.132(7) 0.143(6) 0.079(6) -0.011(6) -0.013(6) -0.002(6) C440 0.129(6) 0.144(7) 0.078(6) -0.015(6) -0.013(6) -0.008(6) C421 0.147(6) 0.145(6) 0.082(4) -0.021(4) -0.017(5) -0.001(5) C431 0.140(6) 0.139(5) 0.082(5) -0.007(5) -0.009(5) 0.002(5) C441 0.129(5) 0.156(6) 0.081(5) -0.013(5) -0.018(4) -0.002(5) N780 0.056(7) 0.082(8) 0.139(10) -0.046(7) -0.012(7) -0.010(6) C790 0.058(7) 0.086(8) 0.140(11) -0.042(7) -0.012(7) -0.013(6) C800 0.067(7) 0.089(8) 0.141(11) -0.043(7) -0.012(7) -0.020(6) C810 0.073(7) 0.087(8) 0.141(11) -0.046(7) -0.009(7) -0.014(6) C820 0.066(8) 0.087(8) 0.139(11) -0.046(7) -0.011(7) -0.007(6) C830 0.060(7) 0.083(8) 0.137(11) -0.044(7) -0.011(7) -0.007(6) N781 0.070(7) 0.080(7) 0.138(9) -0.022(7) -0.017(6) -0.013(5) C791 0.066(7) 0.084(7) 0.142(9) -0.019(7) -0.022(6) -0.014(5) C801 0.071(7) 0.086(7) 0.144(9) -0.016(7) -0.027(7) -0.019(5) C811 0.071(7) 0.083(7) 0.136(9) -0.018(7) -0.032(7) -0.018(5) C821 0.070(7) 0.082(7) 0.129(9) -0.024(7) -0.027(6) -0.016(5) C831 0.070(7) 0.081(7) 0.131(9) -0.023(7) -0.019(7) -0.016(6) C840 0.141(9) 0.199(11) 0.171(10) 0.053(9) -0.018(7) 0.015(9) C850 0.129(8) 0.191(9) 0.161(8) 0.058(7) -0.022(6) 0.009(7) C860 0.133(7) 0.190(9) 0.162(8) 0.057(7) -0.026(6) 0.003(7) C870 0.130(8) 0.189(10) 0.159(9) 0.065(7) -0.026(6) 0.004(7) C880 0.125(8) 0.188(10) 0.152(9) 0.066(8) -0.026(7) 0.009(7) C890 0.127(8) 0.186(10) 0.158(9) 0.063(8) -0.027(7) 0.007(7) C900 0.124(8) 0.187(10) 0.160(9) 0.062(8) -0.026(6) 0.009(7) C841 0.141(11) 0.189(13) 0.168(12) 0.056(11) -0.022(10) 0.001(10) C851 0.136(9) 0.190(11) 0.165(10) 0.056(9) -0.022(8) -0.001(8) C861 0.136(10) 0.188(12) 0.166(11) 0.054(10) -0.026(9) -0.003(9) C871 0.134(9) 0.190(11) 0.165(10) 0.060(9) -0.023(8) -0.001(9) C881 0.133(10) 0.191(11) 0.164(11) 0.059(10) -0.022(9) 0.000(9) C891 0.134(11) 0.190(12) 0.166(11) 0.056(10) -0.022(9) -0.002(10) C901 0.135(10) 0.191(11) 0.166(11) 0.055(10) -0.021(9) -0.002(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.3729(8) 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 . N2 . 2.087(5) yes Zn1 . N8 . 2.037(5) yes Zn1 . N14 . 2.084(4) yes Zn1 . N20 . 2.051(4) yes Zn1 . N65 . 2.124(5) yes N2 . C3 . 1.377(6) yes N2 . C6 . 1.382(7) yes C3 . C4 . 1.452(8) yes C3 . C25 . 1.416(7) yes C4 . C5 . 1.351(8) yes C4 . H41 . 0.946 no C5 . C6 . 1.447(8) yes C5 . H51 . 0.932 no C6 . C7 . 1.387(7) yes C7 . C9 . 1.403(7) yes C7 . C31 . 1.498(8) yes N8 . C9 . 1.370(7) yes N8 . C12 . 1.376(6) yes C9 . C10 . 1.453(7) yes C10 . C11 . 1.344(8) yes C10 . H101 . 0.931 no C11 . C12 . 1.456(8) yes C11 . H111 . 0.926 no C12 . C13 . 1.398(8) yes C13 . C15 . 1.402(8) yes C13 . C45 . 1.504(7) yes N14 . C15 . 1.374(6) yes N14 . C18 . 1.367(7) yes C15 . C16 . 1.435(8) yes C16 . C17 . 1.347(8) yes C16 . H161 . 0.925 no C17 . C18 . 1.455(7) yes C17 . H171 . 0.936 no C18 . C19 . 1.401(8) yes C19 . C21 . 1.417(7) yes C19 . C51 . 1.494(8) yes N20 . C21 . 1.383(7) yes N20 . C24 . 1.347(6) yes C21 . C22 . 1.418(7) yes C22 . C23 . 1.366(7) yes C22 . H221 . 0.933 no C23 . C24 . 1.439(7) yes C23 . C27 . 1.453(7) yes C24 . C25 . 1.406(7) yes C25 . C29 . 1.483(7) yes O26 . C27 . 1.244(6) yes C27 . C28 . 1.470(7) yes C28 . C30 2_667 1.392(7) yes C28 . C29 . 1.420(7) yes C29 . C30 . 1.390(7) yes C30 . H301 . 0.933 no C31 . C32 . 1.384(8) yes C31 . C36 . 1.388(9) yes C32 . C33 . 1.410(8) yes C32 . H321 . 0.935 no C33 . C34 . 1.369(10) yes C33 . C370 . 1.553(5) yes C33 . C34 . 1.369(10) yes C33 . C371 . 1.534(5) yes C34 . C35 . 1.399(10) yes C34 . H341 . 0.933 no C35 . C36 . 1.389(9) yes C35 . C41 . 1.544(4) yes C36 . H361 . 0.931 no C41 . C420 . 1.546(6) yes C41 . C430 . 1.542(6) yes C41 . C440 . 1.548(6) yes C41 . C421 . 1.540(5) yes C41 . C431 . 1.547(5) yes C41 . C441 . 1.549(5) yes C45 . C46 . 1.395(7) yes C45 . C50 . 1.383(8) yes C46 . C47 . 1.382(8) yes C46 . H461 . 0.935 no C47 . C48 . 1.361(9) yes C47 . H471 . 0.934 no C48 . C49 . 1.369(8) yes C48 . H481 . 0.931 no C49 . C50 . 1.392(8) yes C49 . H491 . 0.932 no C50 . H501 . 0.947 no C51 . C52 . 1.380(9) yes C51 . C56 . 1.384(8) yes C52 . C53 . 1.401(9) yes C52 . H521 . 0.927 no C53 . C54 . 1.381(10) yes C53 . C57 . 1.535(11) yes C54 . C55 . 1.392(10) yes C54 . H541 . 0.935 no C55 . C56 . 1.392(8) yes C55 . C61 . 1.531(10) yes C56 . H561 . 0.939 no C57 . C58 . 1.511(14) yes C57 . C59 . 1.522(13) yes C57 . C60 . 1.549(12) yes C58 . H583 . 0.964 no C58 . H582 . 0.961 no C58 . H581 . 0.964 no C59 . H591 . 0.968 no C59 . H593 . 0.968 no C59 . H592 . 0.967 no C60 . H601 . 0.962 no C60 . H603 . 0.968 no C60 . H602 . 0.962 no C61 . C62 . 1.512(12) yes C61 . C63 . 1.521(14) yes C61 . C64 . 1.519(13) yes C62 . H621 . 0.959 no C62 . H622 . 0.964 no C62 . H623 . 0.963 no C63 . H633 . 0.963 no C63 . H632 . 0.964 no C63 . H631 . 0.964 no C64 . H643 . 0.966 no C64 . H642 . 0.966 no C64 . H641 . 0.971 no N65 . C66 . 1.305(8) yes N65 . C70 . 1.292(9) yes C66 . C67 . 1.399(11) yes C66 . H661 . 0.938 no C67 . C68 . 1.345(11) yes C67 . H671 . 0.946 no C68 . C69 . 1.336(10) yes C68 . H681 . 0.934 no C69 . C70 . 1.418(11) yes C69 . H691 . 0.935 no C70 . H701 . 0.936 no C71 . C72 . 1.495(5) yes C71 . H713 . 0.961 no C71 . H712 . 0.961 no C71 . H711 . 0.961 no C72 . C73 . 1.492(5) yes C72 . H722 . 0.974 no C72 . H721 . 0.975 no C73 . C74 . 1.498(5) yes C73 . H731 . 0.970 no C73 . H732 . 0.970 no C74 . C75 . 1.496(5) yes C74 . H742 . 0.971 no C74 . H741 . 0.975 no C75 . C76 . 1.495(5) yes C75 . H752 . 0.973 no C75 . H751 . 0.973 no C76 . C77 . 1.495(5) yes C76 . H761 . 0.969 no C76 . H762 . 0.969 no C77 . H772 . 0.962 no C77 . H771 . 0.962 no C77 . H773 . 0.963 no C370 . C380 . 1.549(5) yes C370 . C390 . 1.542(5) yes C370 . C400 . 1.549(5) yes C380 . H3802 . 0.963 no C380 . H3801 . 0.964 no C380 . H3803 . 0.964 no C390 . H3901 . 0.963 no C390 . H3903 . 0.966 no C390 . H3902 . 0.965 no C400 . H4003 . 0.980 no C400 . H4002 . 0.982 no C400 . H4001 . 0.980 no C371 . C381 . 1.543(6) yes C371 . C391 . 1.546(6) yes C371 . C401 . 1.550(6) yes C381 . H3811 . 0.966 no C381 . H3812 . 0.963 no C381 . H3813 . 0.965 no C391 . H3913 . 0.963 no C391 . H3911 . 0.964 no C391 . H3912 . 0.963 no C401 . H4012 . 0.998 no C401 . H4011 . 0.997 no C401 . H4013 . 0.995 no C420 . H4201 . 1.026 no C420 . H4203 . 1.024 no C420 . H4202 . 1.025 no C430 . H4303 . 0.977 no C430 . H4302 . 0.979 no C430 . H4301 . 0.977 no C440 . H4401 . 0.963 no C440 . H4402 . 0.961 no C440 . H4403 . 0.964 no C421 . H4213 . 1.041 no C421 . H4211 . 1.047 no C421 . H4212 . 1.055 no C431 . H4312 . 0.960 no C431 . H4311 . 0.960 no C431 . H4313 . 0.964 no C441 . H4411 . 1.056 no C441 . H4413 . 1.068 no C441 . H4412 . 1.055 no N780 . C790 . 1.297(6) yes N780 . C830 . 1.300(6) yes C790 . C800 . 1.368(6) yes C790 . H7901 . 0.925 no C800 . C810 . 1.342(6) yes C800 . H8001 . 0.934 no C810 . C820 . 1.339(6) yes C810 . H8101 . 0.935 no C820 . C830 . 1.368(6) yes C820 . H8201 . 0.928 no C830 . H8301 . 0.933 no N781 . C791 . 1.297(5) yes N781 . C831 . 1.300(6) yes C791 . C801 . 1.369(6) yes C791 . H7911 . 0.926 no C801 . C811 . 1.340(6) yes C801 . H8011 . 0.930 no C811 . C821 . 1.340(5) yes C811 . H8111 . 0.934 no C821 . C831 . 1.367(6) yes C821 . H8211 . 0.928 no C831 . H8311 . 0.934 no C840 . C850 . 1.499(3) yes C840 . H8401 . 0.965 no C840 . H8402 . 0.965 no C840 . H8403 . 0.967 no C850 . C860 . 1.363(3) yes C850 . C900 . 1.363(3) yes C860 . C870 . 1.363(3) yes C860 . H8601 . 0.929 no C870 . C880 . 1.364(3) yes C870 . H8701 . 0.932 no C880 . C890 . 1.362(3) yes C880 . H8801 . 0.931 no C890 . C900 . 1.364(3) yes C890 . H8901 . 0.934 no C900 . H9001 . 0.931 no C841 . C851 . 1.494(7) yes C841 . H8411 . 0.968 no C841 . H8413 . 0.966 no C841 . H8412 . 0.967 no C851 . C861 . 1.362(3) yes C851 . C901 . 1.364(3) yes C861 . C871 . 1.364(3) yes C861 . H8611 . 0.929 no C871 . C881 . 1.363(3) yes C871 . H8711 . 0.931 no C881 . C891 . 1.363(3) yes C881 . H8811 . 0.929 no C891 . C901 . 1.364(3) yes C891 . H8911 . 0.932 no C901 . H9011 . 0.931 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 N2 . Zn1 . N8 . 89.16(18) yes N2 . Zn1 . N14 . 162.28(16) yes N8 . Zn1 . N14 . 88.35(18) yes N2 . Zn1 . N20 . 87.49(19) yes N8 . Zn1 . N20 . 158.91(17) yes N14 . Zn1 . N20 . 88.55(18) yes N2 . Zn1 . N65 . 97.92(18) yes N8 . Zn1 . N65 . 105.42(18) yes N14 . Zn1 . N65 . 99.66(19) yes N20 . Zn1 . N65 . 95.7(2) yes Zn1 . N2 . C3 . 127.7(4) yes Zn1 . N2 . C6 . 125.6(3) yes C3 . N2 . C6 . 106.6(4) yes N2 . C3 . C4 . 109.4(5) yes N2 . C3 . C25 . 123.0(5) yes C4 . C3 . C25 . 127.4(5) yes C3 . C4 . C5 . 107.2(5) yes C3 . C4 . H41 . 125.5 no C5 . C4 . H41 . 127.3 no C4 . C5 . C6 . 107.3(5) yes C4 . C5 . H51 . 126.5 no C6 . C5 . H51 . 126.1 no C5 . C6 . N2 . 109.4(5) yes C5 . C6 . C7 . 124.4(5) yes N2 . C6 . C7 . 126.2(5) yes C6 . C7 . C9 . 125.4(5) yes C6 . C7 . C31 . 117.4(5) yes C9 . C7 . C31 . 117.3(5) yes Zn1 . N8 . C9 . 127.8(3) yes Zn1 . N8 . C12 . 126.1(4) yes C9 . N8 . C12 . 106.1(4) yes C7 . C9 . N8 . 125.5(5) yes C7 . C9 . C10 . 124.3(5) yes N8 . C9 . C10 . 110.2(5) yes C9 . C10 . C11 . 106.7(5) yes C9 . C10 . H101 . 126.4 no C11 . C10 . H101 . 126.8 no C10 . C11 . C12 . 107.3(5) yes C10 . C11 . H111 . 125.9 no C12 . C11 . H111 . 126.8 no C11 . C12 . N8 . 109.6(5) yes C11 . C12 . C13 . 124.3(5) yes N8 . C12 . C13 . 126.1(5) yes C12 . C13 . C15 . 125.3(5) yes C12 . C13 . C45 . 115.8(5) yes C15 . C13 . C45 . 118.8(5) yes Zn1 . N14 . C15 . 125.3(3) yes Zn1 . N14 . C18 . 126.2(3) yes C15 . N14 . C18 . 106.8(4) yes C13 . C15 . N14 . 124.2(5) yes C13 . C15 . C16 . 126.0(5) yes N14 . C15 . C16 . 109.8(5) yes C15 . C16 . C17 . 107.2(5) yes C15 . C16 . H161 . 126.0 no C17 . C16 . H161 . 126.8 no C16 . C17 . C18 . 107.2(5) yes C16 . C17 . H171 . 126.6 no C18 . C17 . H171 . 126.2 no C17 . C18 . N14 . 109.0(5) yes C17 . C18 . C19 . 125.2(5) yes N14 . C18 . C19 . 125.8(5) yes C18 . C19 . C21 . 125.0(5) yes C18 . C19 . C51 . 118.1(5) yes C21 . C19 . C51 . 116.9(5) yes Zn1 . N20 . C21 . 127.6(3) yes Zn1 . N20 . C24 . 125.7(3) yes C21 . N20 . C24 . 106.1(4) yes C19 . C21 . N20 . 125.1(5) yes C19 . C21 . C22 . 124.3(5) yes N20 . C21 . C22 . 110.4(4) yes C21 . C22 . C23 . 106.4(5) yes C21 . C22 . H221 . 126.9 no C23 . C22 . H221 . 126.7 no C22 . C23 . C24 . 106.8(5) yes C22 . C23 . C27 . 131.6(5) yes C24 . C23 . C27 . 121.6(5) yes C23 . C24 . N20 . 110.3(5) yes C23 . C24 . C25 . 122.1(5) yes N20 . C24 . C25 . 127.6(5) yes C3 . C25 . C24 . 123.3(5) yes C3 . C25 . C29 . 120.3(5) yes C24 . C25 . C29 . 116.3(5) yes C23 . C27 . O26 . 122.0(5) yes C23 . C27 . C28 . 115.9(4) yes O26 . C27 . C28 . 121.9(5) yes C27 . C28 . C30 2_667 118.5(5) yes C27 . C28 . C29 . 120.9(5) yes C30 2_667 C28 . C29 . 120.5(5) yes C25 . C29 . C28 . 121.3(5) yes C25 . C29 . C30 . 123.0(5) yes C28 . C29 . C30 . 115.7(5) yes C28 2_667 C30 . C29 . 123.7(5) yes C28 2_667 C30 . H301 . 117.5 no C29 . C30 . H301 . 118.8 no C7 . C31 . C32 . 119.0(6) yes C7 . C31 . C36 . 121.1(5) yes C32 . C31 . C36 . 119.9(6) yes C31 . C32 . C33 . 120.5(6) yes C31 . C32 . H321 . 119.9 no C33 . C32 . H321 . 119.6 no C32 . C33 . C34 . 117.5(5) yes C32 . C33 . C370 . 115.7(5) yes C34 . C33 . C370 . 126.5(5) yes C32 . C33 . C34 . 117.5(5) yes C32 . C33 . C371 . 121.4(6) yes C34 . C33 . C371 . 120.2(6) yes C33 . C34 . C35 . 123.7(6) yes C33 . C34 . H341 . 118.2 no C35 . C34 . H341 . 118.1 no C34 . C35 . C36 . 117.1(6) yes C34 . C35 . C41 . 121.5(5) yes C36 . C35 . C41 . 121.2(5) yes C35 . C36 . C31 . 121.2(6) yes C35 . C36 . H361 . 119.6 no C31 . C36 . H361 . 119.3 no C35 . C41 . C420 . 109.66(10) yes C35 . C41 . C430 . 109.67(10) yes C420 . C41 . C430 . 109.29(7) yes C35 . C41 . C440 . 109.64(9) yes C420 . C41 . C440 . 109.28(10) yes C430 . C41 . C440 . 109.29(8) yes C35 . C41 . C421 . 109.66(9) yes C35 . C41 . C431 . 109.64(9) yes C421 . C41 . C431 . 109.28(10) yes C35 . C41 . C441 . 109.68(10) yes C421 . C41 . C441 . 109.30(7) yes C431 . C41 . C441 . 109.26(10) yes C13 . C45 . C46 . 119.4(5) yes C13 . C45 . C50 . 121.9(5) yes C46 . C45 . C50 . 118.6(5) yes C45 . C46 . C47 . 120.3(5) yes C45 . C46 . H461 . 120.0 no C47 . C46 . H461 . 119.7 no C46 . C47 . C48 . 120.5(5) yes C46 . C47 . H471 . 119.8 no C48 . C47 . H471 . 119.7 no C47 . C48 . C49 . 119.9(6) yes C47 . C48 . H481 . 119.7 no C49 . C48 . H481 . 120.3 no C48 . C49 . C50 . 120.6(5) yes C48 . C49 . H491 . 120.0 no C50 . C49 . H491 . 119.4 no C49 . C50 . C45 . 120.0(5) yes C49 . C50 . H501 . 120.5 no C45 . C50 . H501 . 119.5 no C19 . C51 . C52 . 120.0(5) yes C19 . C51 . C56 . 120.0(6) yes C52 . C51 . C56 . 120.0(5) yes C51 . C52 . C53 . 120.7(6) yes C51 . C52 . H521 . 119.9 no C53 . C52 . H521 . 119.4 no C52 . C53 . C54 . 117.7(7) yes C52 . C53 . C57 . 118.0(7) yes C54 . C53 . C57 . 124.2(6) yes C53 . C54 . C55 . 123.1(6) yes C53 . C54 . H541 . 118.6 no C55 . C54 . H541 . 118.4 no C54 . C55 . C56 . 117.4(6) yes C54 . C55 . C61 . 120.3(6) yes C56 . C55 . C61 . 122.3(7) yes C55 . C56 . C51 . 121.1(6) yes C55 . C56 . H561 . 119.7 no C51 . C56 . H561 . 119.2 no C53 . C57 . C58 . 110.0(8) yes C53 . C57 . C59 . 110.1(7) yes C58 . C57 . C59 . 110.1(10) yes C53 . C57 . C60 . 112.0(8) yes C58 . C57 . C60 . 108.1(9) yes C59 . C57 . C60 . 106.6(9) yes C57 . C58 . H583 . 109.2 no C57 . C58 . H582 . 109.2 no H583 . C58 . H582 . 109.3 no C57 . C58 . H581 . 109.8 no H583 . C58 . H581 . 109.5 no H582 . C58 . H581 . 109.9 no C57 . C59 . H591 . 108.0 no C57 . C59 . H593 . 110.3 no H591 . C59 . H593 . 109.8 no C57 . C59 . H592 . 109.6 no H591 . C59 . H592 . 109.2 no H593 . C59 . H592 . 109.9 no C57 . C60 . H601 . 108.2 no C57 . C60 . H603 . 110.8 no H601 . C60 . H603 . 109.2 no C57 . C60 . H602 . 109.4 no H601 . C60 . H602 . 110.1 no H603 . C60 . H602 . 109.2 no C55 . C61 . C62 . 110.5(7) yes C55 . C61 . C63 . 107.7(8) yes C62 . C61 . C63 . 108.9(9) yes C55 . C61 . C64 . 112.6(6) yes C62 . C61 . C64 . 108.2(9) yes C63 . C61 . C64 . 108.8(9) yes C61 . C62 . H621 . 108.8 no C61 . C62 . H622 . 108.6 no H621 . C62 . H622 . 110.2 no C61 . C62 . H623 . 108.8 no H621 . C62 . H623 . 110.2 no H622 . C62 . H623 . 110.1 no C61 . C63 . H633 . 109.3 no C61 . C63 . H632 . 109.0 no H633 . C63 . H632 . 109.7 no C61 . C63 . H631 . 109.2 no H633 . C63 . H631 . 109.5 no H632 . C63 . H631 . 110.2 no C61 . C64 . H643 . 109.4 no C61 . C64 . H642 . 109.2 no H643 . C64 . H642 . 109.5 no C61 . C64 . H641 . 109.0 no H643 . C64 . H641 . 109.6 no H642 . C64 . H641 . 110.0 no Zn1 . N65 . C66 . 121.5(5) yes Zn1 . N65 . C70 . 120.1(4) yes C66 . N65 . C70 . 117.1(6) yes N65 . C66 . C67 . 122.8(8) yes N65 . C66 . H661 . 118.0 no C67 . C66 . H661 . 119.1 no C66 . C67 . C68 . 120.3(7) yes C66 . C67 . H671 . 120.1 no C68 . C67 . H671 . 119.6 no C67 . C68 . C69 . 116.8(7) yes C67 . C68 . H681 . 121.4 no C69 . C68 . H681 . 121.8 no C68 . C69 . C70 . 120.1(8) yes C68 . C69 . H691 . 119.8 no C70 . C69 . H691 . 120.2 no C69 . C70 . N65 . 122.6(7) yes C69 . C70 . H701 . 118.8 no N65 . C70 . H701 . 118.6 no C72 . C71 . H713 . 108.5 no C72 . C71 . H712 . 109.3 no H713 . C71 . H712 . 110.0 no C72 . C71 . H711 . 108.4 no H713 . C71 . H711 . 110.4 no H712 . C71 . H711 . 110.2 no C71 . C72 . C73 . 104.7(15) yes C71 . C72 . H722 . 110.6 no C73 . C72 . H722 . 109.6 no C71 . C72 . H721 . 111.2 no C73 . C72 . H721 . 111.2 no H722 . C72 . H721 . 109.4 no C72 . C73 . C74 . 111.0(14) yes C72 . C73 . H731 . 109.7 no C74 . C73 . H731 . 108.4 no C72 . C73 . H732 . 108.2 no C74 . C73 . H732 . 110.2 no H731 . C73 . H732 . 109.4 no C73 . C74 . C75 . 117.8(14) yes C73 . C74 . H742 . 106.6 no C75 . C74 . H742 . 108.2 no C73 . C74 . H741 . 107.8 no C75 . C74 . H741 . 106.8 no H742 . C74 . H741 . 109.5 no C74 . C75 . C76 . 121.3(15) yes C74 . C75 . H752 . 105.3 no C76 . C75 . H752 . 106.2 no C74 . C75 . H751 . 107.7 no C76 . C75 . H751 . 107.1 no H752 . C75 . H751 . 108.9 no C75 . C76 . C77 . 113.1(14) yes C75 . C76 . H761 . 108.0 no C77 . C76 . H761 . 107.6 no C75 . C76 . H762 . 108.1 no C77 . C76 . H762 . 109.6 no H761 . C76 . H762 . 110.4 no C76 . C77 . H772 . 109.4 no C76 . C77 . H771 . 109.2 no H772 . C77 . H771 . 109.5 no C76 . C77 . H773 . 109.3 no H772 . C77 . H773 . 110.0 no H771 . C77 . H773 . 109.3 no C33 . C370 . C380 . 109.67(7) yes C33 . C370 . C390 . 109.65(8) yes C380 . C370 . C390 . 109.28(10) yes C33 . C370 . C400 . 109.67(8) yes C380 . C370 . C400 . 109.28(10) yes C390 . C370 . C400 . 109.28(9) yes C370 . C380 . H3802 . 109.7 no C370 . C380 . H3801 . 110.6 no H3802 . C380 . H3801 . 108.6 no C370 . C380 . H3803 . 110.1 no H3802 . C380 . H3803 . 109.1 no H3801 . C380 . H3803 . 108.7 no C370 . C390 . H3901 . 109.1 no C370 . C390 . H3903 . 109.0 no H3901 . C390 . H3903 . 110.3 no C370 . C390 . H3902 . 108.8 no H3901 . C390 . H3902 . 109.5 no H3903 . C390 . H3902 . 110.1 no C370 . C400 . H4003 . 108.8 no C370 . C400 . H4002 . 108.8 no H4003 . C400 . H4002 . 110.2 no C370 . C400 . H4001 . 108.8 no H4003 . C400 . H4001 . 110.1 no H4002 . C400 . H4001 . 110.2 no C33 . C371 . C381 . 109.65(8) yes C33 . C371 . C391 . 109.65(10) yes C381 . C371 . C391 . 109.29(9) yes C33 . C371 . C401 . 109.66(8) yes C381 . C371 . C401 . 109.29(10) yes C391 . C371 . C401 . 109.29(7) yes C371 . C381 . H3811 . 109.5 no C371 . C381 . H3812 . 110.1 no H3811 . C381 . H3812 . 109.5 no C371 . C381 . H3813 . 108.8 no H3811 . C381 . H3813 . 109.1 no H3812 . C381 . H3813 . 109.8 no C371 . C391 . H3913 . 110.0 no C371 . C391 . H3911 . 109.4 no H3913 . C391 . H3911 . 109.1 no C371 . C391 . H3912 . 109.7 no H3913 . C391 . H3912 . 109.6 no H3911 . C391 . H3912 . 109.0 no C371 . C401 . H4012 . 107.9 no C371 . C401 . H4011 . 108.3 no H4012 . C401 . H4011 . 110.7 no C371 . C401 . H4013 . 108.5 no H4012 . C401 . H4013 . 110.6 no H4011 . C401 . H4013 . 110.7 no C41 . C420 . H4201 . 107.6 no C41 . C420 . H4203 . 107.7 no H4201 . C420 . H4203 . 111.5 no C41 . C420 . H4202 . 107.2 no H4201 . C420 . H4202 . 111.5 no H4203 . C420 . H4202 . 111.1 no C41 . C430 . H4303 . 108.7 no C41 . C430 . H4302 . 109.0 no H4303 . C430 . H4302 . 110.5 no C41 . C430 . H4301 . 108.0 no H4303 . C430 . H4301 . 110.1 no H4302 . C430 . H4301 . 110.6 no C41 . C440 . H4401 . 109.2 no C41 . C440 . H4402 . 108.9 no H4401 . C440 . H4402 . 109.2 no C41 . C440 . H4403 . 110.0 no H4401 . C440 . H4403 . 109.7 no H4402 . C440 . H4403 . 109.7 no C41 . C421 . H4213 . 107.6 no C41 . C421 . H4211 . 107.0 no H4213 . C421 . H4211 . 110.9 no C41 . C421 . H4212 . 105.7 no H4213 . C421 . H4212 . 112.5 no H4211 . C421 . H4212 . 112.8 no C41 . C431 . H4312 . 109.2 no C41 . C431 . H4311 . 109.8 no H4312 . C431 . H4311 . 109.2 no C41 . C431 . H4313 . 110.3 no H4312 . C431 . H4313 . 109.8 no H4311 . C431 . H4313 . 108.4 no C41 . C441 . H4411 . 106.5 no C41 . C441 . H4413 . 106.5 no H4411 . C441 . H4413 . 113.2 no C41 . C441 . H4412 . 107.1 no H4411 . C441 . H4412 . 110.8 no H4413 . C441 . H4412 . 112.3 no C790 . N780 . C830 . 120.23(10) yes N780 . C790 . C800 . 121.42(9) yes N780 . C790 . H7901 . 119.5 no C800 . C790 . H7901 . 118.0 no C790 . C800 . C810 . 118.28(8) yes C790 . C800 . H8001 . 123.0 no C810 . C800 . H8001 . 118.7 no C800 . C810 . C820 . 120.36(9) yes C800 . C810 . H8101 . 122.2 no C820 . C810 . H8101 . 116.5 no C810 . C820 . C830 . 118.28(10) yes C810 . C820 . H8201 . 121.5 no C830 . C820 . H8201 . 119.3 no C820 . C830 . N780 . 121.43(7) yes C820 . C830 . H8301 . 121.3 no N780 . C830 . H8301 . 117.2 no C791 . N781 . C831 . 120.23(10) yes N781 . C791 . C801 . 121.41(10) yes N781 . C791 . H7911 . 117.5 no C801 . C791 . H7911 . 119.9 no C791 . C801 . C811 . 118.28(8) yes C791 . C801 . H8011 . 120.4 no C811 . C801 . H8011 . 121.1 no C801 . C811 . C821 . 120.36(9) yes C801 . C811 . H8111 . 119.2 no C821 . C811 . H8111 . 120.0 no C811 . C821 . C831 . 118.28(10) yes C811 . C821 . H8211 . 120.0 no C831 . C821 . H8211 . 121.2 no C821 . C831 . N781 . 121.43(8) yes C821 . C831 . H8311 . 118.5 no N781 . C831 . H8311 . 119.6 no C850 . C840 . H8401 . 108.6 no C850 . C840 . H8402 . 108.7 no H8401 . C840 . H8402 . 109.5 no C850 . C840 . H8403 . 110.4 no H8401 . C840 . H8403 . 109.6 no H8402 . C840 . H8403 . 110.0 no C840 . C850 . C860 . 120.00(7) yes C840 . C850 . C900 . 120.00(7) yes C860 . C850 . C900 . 120.00(7) yes C850 . C860 . C870 . 120.00(7) yes C850 . C860 . H8601 . 119.7 no C870 . C860 . H8601 . 120.3 no C860 . C870 . C880 . 120.00(6) yes C860 . C870 . H8701 . 119.9 no C880 . C870 . H8701 . 120.1 no C870 . C880 . C890 . 120.00(7) yes C870 . C880 . H8801 . 119.6 no C890 . C880 . H8801 . 120.4 no C880 . C890 . C900 . 119.99(7) yes C880 . C890 . H8901 . 119.3 no C900 . C890 . H8901 . 120.7 no C890 . C900 . C850 . 119.99(6) yes C890 . C900 . H9001 . 120.2 no C850 . C900 . H9001 . 119.8 no C851 . C841 . H8411 . 106.3 no C851 . C841 . H8413 . 112.3 no H8411 . C841 . H8413 . 109.8 no C851 . C841 . H8412 . 108.9 no H8411 . C841 . H8412 . 109.7 no H8413 . C841 . H8412 . 109.8 no C841 . C851 . C861 . 120.00(9) yes C841 . C851 . C901 . 120.00(8) yes C861 . C851 . C901 . 120.00(6) yes C851 . C861 . C871 . 120.00(6) yes C851 . C861 . H8611 . 116.1 no C871 . C861 . H8611 . 123.9 no C861 . C871 . C881 . 120.01(7) yes C861 . C871 . H8711 . 116.2 no C881 . C871 . H8711 . 123.8 no C871 . C881 . C891 . 120.00(6) yes C871 . C881 . H8811 . 116.5 no C891 . C881 . H8811 . 123.5 no C881 . C891 . C901 . 119.99(6) yes C881 . C891 . H8911 . 116.1 no C901 . C891 . H8911 . 123.9 no C891 . C901 . C851 . 120.00(7) yes C891 . C901 . H9011 . 116.4 no C851 . C901 . H9011 . 123.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C48 . H481 . N780 2_656 170 0.93 2.50 3.426(15) yes C68 . H681 . O26 1_455 141 0.93 2.44 3.222(15) yes C420 . H4201 . C401 2_558 131 1.03 2.52 3.282(15) yes C800 . H8001 . O26 2_766 168 0.93 2.46 3.379(15) yes C880 . H8801 . O26 2_766 167 0.93 2.42 3.329(15) yes #============================================================================== data_6 _database_code_depnum_ccdc_archive 'CCDC 860950' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 11-12-19 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title DIA0126 _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 11.254(3) _cell_length_b 16.718(4) _cell_length_c 19.850(4) _cell_angle_alpha 83.634(6) _cell_angle_beta 79.865(4) _cell_angle_gamma 87.849(7) _cell_volume 3653.1(14) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' Zn 0.2340 1.3590 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C154 N5 Zn2 # Dc = 0.93 Fooo = 1412.00 Mu = 3.72 M = 1025.24 # Found Formula = C184 H178.00 N10 Zn2 # Dc = 1.21 FOOO = 1412.00 Mu = 3.87 M = 1330.13 _chemical_formula_sum 'C184 H178 N10 Zn2' _chemical_formula_moiety 'C150 H140 N10 Zn2, 4(C7 H8), C6 H6' _chemical_compound_source . _chemical_formula_weight 2660.26 _cell_measurement_reflns_used 10326 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 31.6 _cell_measurement_temperature 100 _exptl_crystal_description lath _exptl_crystal_colour clear_dark_orange _exptl_crystal_size_min 0.002 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_max 0.010 _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1412.000 _exptl_absorpt_coefficient_mu 0.387 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)' _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 1.00 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_source Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_detector CCD _diffrn_measurement_device ; CrystalLogic Kappa (3 circle) ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68890 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_details ; scan: Number of images: 175 Slice: -60.0000 - 115.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 0.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 0.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 120.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 240.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 0.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 120.0000 XTD: 59.6189 2theta: 30.0301 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 1.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 240.0000 XTD: 59.6189 2theta: 30.0301 ; # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 100 _diffrn_reflns_number 79373 _reflns_number_total 24243 _diffrn_reflns_av_R_equivalents 0.047 # Number of reflections with Friedels Law is 24243 # Theoretical number of reflections is about 54487 _diffrn_reflns_theta_min 1.016 _diffrn_reflns_theta_max 31.734 _diffrn_measured_fraction_theta_max 0.889 _diffrn_reflns_theta_full 25.070 _diffrn_measured_fraction_theta_full 0.969 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _reflns_limit_h_min -16 _reflns_limit_h_max 17 _reflns_limit_k_min -24 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 29 _oxford_diffrn_Wilson_B_factor 2.26 _oxford_diffrn_Wilson_scale 3.83 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.93 _refine_diff_density_max 2.12 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 24242 _refine_ls_number_restraints 810 _refine_ls_number_parameters 1094 _oxford_refine_ls_R_factor_ref 0.0937 _refine_ls_wR_factor_ref 0.1680 _refine_ls_goodness_of_fit_ref 0.9953 _refine_ls_shift/su_max 0.0069631 _refine_ls_shift/su_mean 0.0002785 # The values computed from all data _oxford_reflns_number_all 24242 _refine_ls_R_factor_all 0.0937 _refine_ls_wR_factor_all 0.1680 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 19889 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_gt 0.1594 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _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: 61.3 97.4 55.7 20.5 4.13 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Rigaku (2010). CrystalClear-SM Expert 2.0 r5. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.90471(2) 0.086959(13) 0.736046(11) 0.0290 1.0000 Uani . . . . . . N2 N 0.75711(15) 0.15148(9) 0.78509(8) 0.0268 1.0000 Uani . . . . . . C3 C 0.66496(17) 0.12372(10) 0.83676(9) 0.0260 1.0000 Uani . . . . . . C4 C 0.57499(18) 0.18739(11) 0.84927(10) 0.0294 1.0000 Uani . . . . . . C5 C 0.61540(19) 0.25336(11) 0.80640(10) 0.0312 1.0000 Uani . . . . . . C6 C 0.72994(18) 0.23116(11) 0.76661(9) 0.0286 1.0000 Uani . . . . . . N7 N 0.93608(16) 0.18173(9) 0.65955(8) 0.0303 1.0000 Uani . . . . . . C8 C 0.89491(19) 0.25981(11) 0.66481(10) 0.0304 1.0000 Uani . . . . . . C9 C 0.9612(2) 0.31244(12) 0.60894(11) 0.0373 1.0000 Uani . . . . . . C10 C 1.0371(2) 0.26506(13) 0.56921(12) 0.0430 1.0000 Uani . . . . . . C11 C 1.0229(2) 0.18353(12) 0.60130(10) 0.0349 1.0000 Uani . . . . . . N12 N 1.00944(17) 0.01243(10) 0.67014(8) 0.0330 1.0000 Uani . . . . . . C13 C 1.0868(2) 0.03810(12) 0.61054(11) 0.0384 1.0000 Uani . . . . . . C14 C 1.1682(2) -0.02667(13) 0.58904(12) 0.0431 1.0000 Uani . . . . . . C15 C 1.1413(2) -0.09078(12) 0.63681(11) 0.0368 1.0000 Uani . . . . . . C16 C 1.04025(19) -0.06711(11) 0.68687(10) 0.0305 1.0000 Uani . . . . . . N17 N 0.83017(14) -0.01554(9) 0.79152(8) 0.0257 1.0000 Uani . . . . . . C18 C 0.87339(16) -0.09348(10) 0.78663(9) 0.0246 1.0000 Uani . . . . . . C19 C 0.79299(17) -0.14855(10) 0.83267(9) 0.0251 1.0000 Uani . . . . . . C20 C 0.70228(16) -0.10327(10) 0.86570(9) 0.0240 1.0000 Uani . . . . . . C21 C 0.72893(16) -0.02061(10) 0.84115(8) 0.0241 1.0000 Uani . . . . . . C22 C 0.79888(19) 0.28354(11) 0.71469(9) 0.0293 1.0000 Uani . . . . . . C23 C 0.76282(19) 0.37100(11) 0.71191(10) 0.0300 1.0000 Uani . . . . . . C24 C 0.7567(2) 0.41095(12) 0.77092(10) 0.0323 1.0000 Uani . . . . . . C25 C 0.7210(2) 0.49197(11) 0.77125(11) 0.0330 1.0000 Uani . . . . . . C26 C 0.6949(2) 0.53249(12) 0.70979(11) 0.0364 1.0000 Uani . . . . . . C27 C 0.7026(2) 0.49523(12) 0.64976(11) 0.0341 1.0000 Uani . . . . . . C28 C 0.73411(19) 0.41309(12) 0.65225(10) 0.0317 1.0000 Uani . . . . . . C29 C 0.7041(2) 0.53534(13) 0.83677(12) 0.0408 1.0000 Uani . . . . . . C30 C 0.7563(3) 0.48715(17) 0.89543(13) 0.0574 1.0000 Uani . . . . . . C31 C 0.5676(3) 0.5478(2) 0.85995(16) 0.0606 1.0000 Uani . . . . . . C32 C 0.7651(3) 0.61802(14) 0.82228(14) 0.0489 1.0000 Uani . . . . . . C33 C 0.6777(3) 0.54203(14) 0.58254(13) 0.0452 1.0000 Uani . . . . . . C34 C 0.6506(7) 0.6309(3) 0.5862(3) 0.0810 0.603(5) Uani . . P 1 1 . C35 C 0.8025(5) 0.5386(3) 0.5267(2) 0.0530 0.603(5) Uani . . P 1 1 . C36 C 0.5853(6) 0.5010(4) 0.5528(4) 0.0803 0.603(5) Uani . . P 1 1 . C37 C 0.5412(6) 0.5779(4) 0.5998(3) 0.0452 0.397(5) Uani . . P 1 2 . C38 C 0.7607(8) 0.6107(5) 0.5647(4) 0.0624 0.397(5) Uani . . P 1 2 . C39 C 0.6824(8) 0.4925(5) 0.5258(3) 0.0534 0.397(5) Uani . . P 1 2 . C40 C 0.97725(17) -0.11740(11) 0.74255(9) 0.0269 1.0000 Uani . . . . . . C41 C 1.02096(17) -0.20216(11) 0.75511(9) 0.0267 1.0000 Uani . . . . . . C42 C 1.03778(18) -0.25319(11) 0.70292(9) 0.0287 1.0000 Uani . . . . . . C43 C 1.08592(19) -0.33102(11) 0.71321(10) 0.0307 1.0000 Uani . . . . . . C44 C 1.11302(19) -0.35750(12) 0.77839(10) 0.0324 1.0000 Uani . . . . . . C45 C 1.09452(18) -0.30863(12) 0.83255(10) 0.0302 1.0000 Uani . . . . . . C46 C 1.04876(18) -0.23075(11) 0.81971(9) 0.0286 1.0000 Uani . . . . . . C47 C 1.1125(2) -0.38564(13) 0.65485(11) 0.0392 1.0000 Uani . . . . . . C48 C 1.0732(3) -0.34615(16) 0.58874(13) 0.0541 1.0000 Uani . . . . . . C49 C 1.2488(3) -0.4027(2) 0.64025(16) 0.0636 1.0000 Uani . . . . . . C50 C 1.0464(3) -0.46500(16) 0.67566(15) 0.0584 1.0000 Uani . . . . . . C51 C 1.1255(2) -0.34124(13) 0.90320(11) 0.0356 1.0000 Uani . . . . . . C52 C 1.2566(3) -0.37273(19) 0.89465(15) 0.0540 1.0000 Uani . . . . . . C53 C 1.0410(3) -0.4100(2) 0.93454(15) 0.0581 1.0000 Uani . . . . . . C54 C 1.1123(4) -0.27655(18) 0.95279(14) 0.0629 1.0000 Uani . . . . . . C55 C 1.0909(2) 0.11724(11) 0.57672(10) 0.0427 1.0000 Uani D . . . . . C56 C 1.1818(2) 0.1331(2) 0.51331(13) 0.0512 0.551(5) Uani D . P 2 1 . C57 C 1.3058(3) 0.1431(2) 0.51681(18) 0.0578 0.551(5) Uani D . P 2 1 . C58 C 1.3909(3) 0.1548(2) 0.4576(2) 0.0679 0.551(5) Uani D . P 2 1 . C59 C 1.3569(4) 0.1569(2) 0.3948(2) 0.0643 0.551(5) Uani D . P 2 1 . C60 C 1.2364(4) 0.1475(2) 0.39102(16) 0.0634 0.551(5) Uani D . P 2 1 . C61 C 1.1501(3) 0.1355(2) 0.45139(17) 0.0529 0.551(5) Uani D . P 2 1 . C62 C 1.1670(3) 0.1254(2) 0.50426(15) 0.0477 0.449(5) Uani D . P 2 2 . C63 C 1.2687(4) 0.1690(2) 0.4902(2) 0.0482 0.449(5) Uani D . P 2 2 . C64 C 1.3409(3) 0.1745(2) 0.4245(2) 0.0560 0.449(5) Uani D . P 2 2 . C65 C 1.3081(4) 0.1351(3) 0.37218(18) 0.0525 0.449(5) Uani D . P 2 2 . C66 C 1.2048(4) 0.0910(3) 0.38530(17) 0.0485 0.449(5) Uani D . P 2 2 . C67 C 1.1338(3) 0.0854(2) 0.45024(18) 0.0420 0.449(5) Uani D . P 2 2 . C68 C 0.65776(16) 0.04339(10) 0.86866(9) 0.0244 1.0000 Uani . . . . . . C69 C 0.57570(16) 0.02034(10) 0.93470(9) 0.0234 1.0000 Uani . . . . . . C70 C 0.53656(17) 0.07748(10) 0.98142(9) 0.0252 1.0000 Uani . . . . . . C71 C 0.46038(17) 0.05980(10) 1.04422(9) 0.0246 1.0000 Uani . . . . . . C72 C 0.41710(16) 0.12758(10) 1.08977(9) 0.0241 1.0000 Uani . . . . . . C73 C 0.50572(17) 0.13854(11) 1.13985(9) 0.0272 1.0000 Uani . . . . . . C74 C 0.4788(2) 0.19753(14) 1.18540(11) 0.0362 1.0000 Uani . . . . . . C75 C 0.5560(2) 0.21148(15) 1.23001(11) 0.0411 1.0000 Uani . . . . . . C76 C 0.6610(2) 0.16627(16) 1.23101(12) 0.0431 1.0000 Uani . . . . . . C77 C 0.6879(2) 0.10736(17) 1.18688(15) 0.0502 1.0000 Uani . . . . . . C78 C 0.6111(2) 0.09358(14) 1.14123(12) 0.0396 1.0000 Uani . . . . . . C79 C 0.40311(17) 0.20713(10) 1.04429(9) 0.0254 1.0000 Uani . . . . . . C80 C 0.4945(2) 0.26420(11) 1.02872(10) 0.0323 1.0000 Uani . . . . . . C81 C 0.4814(2) 0.33443(13) 0.98586(11) 0.0391 1.0000 Uani . . . . . . C82 C 0.3776(3) 0.34995(13) 0.95806(12) 0.0427 1.0000 Uani . . . . . . C83 C 0.2863(2) 0.29384(14) 0.97261(12) 0.0408 1.0000 Uani . . . . . . C84 C 0.2994(2) 0.22286(12) 1.01508(10) 0.0329 1.0000 Uani . . . . . . N85 N 1.04301(17) 0.11272(11) 0.79205(10) 0.0352 1.0000 Uani . . . . . . C86 C 1.0149(2) 0.14494(15) 0.85197(13) 0.0430 1.0000 Uani . . . . . . C87 C 1.1007(3) 0.16278(19) 0.88981(16) 0.0560 1.0000 Uani . . . . . . C88 C 1.2203(3) 0.1459(2) 0.86568(18) 0.0611 1.0000 Uani . . . . . . C89 C 1.2509(3) 0.1132(2) 0.80417(17) 0.0584 1.0000 Uani . . . . . . C90 C 1.1600(2) 0.09767(16) 0.76885(14) 0.0459 1.0000 Uani . . . . . . C101 C 0.8842(3) 0.0135(2) -0.00736(17) 0.0594 1.0000 Uani . . . . . . C102 C 0.9244(3) 0.04713(18) 0.04346(15) 0.0539 1.0000 Uani . . . . . . C103 C 1.0409(3) 0.03353(19) 0.05016(15) 0.0556 1.0000 Uani . . . . . . C104 C 0.2751(5) 0.8068(3) 0.4629(3) 0.0874 0.522(4) Uani D . P 3 1 . C105 C 0.3636(4) 0.8653(3) 0.4227(2) 0.0702 0.522(4) Uani D . P 3 1 . C106 C 0.4470(4) 0.8991(3) 0.4535(2) 0.0762 0.522(4) Uani D . P 3 1 . C107 C 0.5299(4) 0.9534(3) 0.4161(3) 0.0800 0.522(4) Uani D . P 3 1 . C108 C 0.5293(4) 0.9748(3) 0.3472(3) 0.0788 0.522(4) Uani D . P 3 1 . C109 C 0.4469(5) 0.9415(3) 0.3160(2) 0.0760 0.522(4) Uani D . P 3 1 . C110 C 0.3642(4) 0.8871(3) 0.3537(3) 0.0750 0.522(4) Uani D . P 3 1 . C111 C 0.4310(7) 0.9681(5) 0.3091(3) 0.0931 0.478(4) Uani D . P 3 2 . C112 C 0.3952(5) 0.8996(3) 0.3608(3) 0.0833 0.478(4) Uani D . P 3 2 . C113 C 0.4629(4) 0.8287(4) 0.3610(3) 0.0889 0.478(4) Uani D . P 3 2 . C114 C 0.4298(5) 0.7641(3) 0.4101(3) 0.0979 0.478(4) Uani D . P 3 2 . C115 C 0.3283(6) 0.7694(4) 0.4590(3) 0.0933 0.478(4) Uani D . P 3 2 . C116 C 0.2594(5) 0.8399(4) 0.4591(3) 0.0884 0.478(4) Uani D . P 3 2 . C117 C 0.2930(5) 0.9042(4) 0.4102(3) 0.0775 0.478(4) Uani D . P 3 2 . C118 C 0.9569(6) 0.6325(4) 0.1638(3) 0.0969 0.474(8) Uani D . P 4 1 . C119 C 0.8407(4) 0.6326(3) 0.2096(2) 0.0688 0.474(8) Uani D . P 4 1 . C120 C 0.8235(5) 0.6747(3) 0.2670(3) 0.0642 0.474(8) Uani D . P 4 1 . C121 C 0.7130(6) 0.6746(3) 0.3108(3) 0.0797 0.474(8) Uani D . P 4 1 . C122 C 0.6187(5) 0.6324(4) 0.2978(3) 0.0844 0.474(8) Uani D . P 4 1 . C123 C 0.6348(5) 0.5902(3) 0.2410(4) 0.0825 0.474(8) Uani D . P 4 1 . C124 C 0.7459(6) 0.5903(3) 0.1974(3) 0.0712 0.474(8) Uani D . P 4 1 . C125 C 0.6124(10) 0.7060(4) 0.3621(4) 0.1440 0.526(8) Uani D . P 4 2 . C126 C 0.6843(7) 0.6705(3) 0.3032(3) 0.1124 0.526(8) Uani D . P 4 2 . C127 C 0.6331(6) 0.6186(3) 0.2676(4) 0.1050 0.526(8) Uani D . P 4 2 . C128 C 0.7004(9) 0.5853(3) 0.2121(4) 0.1072 0.526(8) Uani D . P 4 2 . C129 C 0.8203(9) 0.6038(4) 0.1914(3) 0.1161 0.526(8) Uani D . P 4 2 . C130 C 0.8728(6) 0.6551(4) 0.2268(4) 0.1183 0.526(8) Uani D . P 4 2 . C131 C 0.8053(7) 0.6881(3) 0.2822(4) 0.1066 0.526(8) Uani D . P 4 2 . H41 H 0.5014 0.1815 0.8814 0.0356 1.0000 Uiso R . . . . . H51 H 0.5761 0.3033 0.8013 0.0370 1.0000 Uiso R . . . . . H91 H 0.9527 0.3692 0.6023 0.0452 1.0000 Uiso R . . . . . H101 H 1.0899 0.2817 0.5282 0.0515 1.0000 Uiso R . . . . . H141 H 1.2284 -0.0256 0.5499 0.0514 1.0000 Uiso R . . . . . H151 H 1.1801 -0.1417 0.6379 0.0440 1.0000 Uiso R . . . . . H191 H 0.8033 -0.2040 0.8381 0.0293 1.0000 Uiso R . . . . . H241 H 0.7757 0.3821 0.8114 0.0392 1.0000 Uiso R . . . . . H261 H 0.6704 0.5863 0.7089 0.0443 1.0000 Uiso R . . . . . H281 H 0.7383 0.3866 0.6129 0.0374 1.0000 Uiso R . . . . . H301 H 0.7455 0.5177 0.9347 0.0859 1.0000 Uiso R . . . . . H302 H 0.8428 0.4780 0.8802 0.0851 1.0000 Uiso R . . . . . H303 H 0.7164 0.4368 0.9077 0.0853 1.0000 Uiso R . . . . . H311 H 0.5523 0.5743 0.9009 0.0909 1.0000 Uiso R . . . . . H312 H 0.5282 0.4965 0.8690 0.0898 1.0000 Uiso R . . . . . H313 H 0.5355 0.5801 0.8247 0.0904 1.0000 Uiso R . . . . . H321 H 0.7486 0.6428 0.8643 0.0727 1.0000 Uiso R . . . . . H322 H 0.8500 0.6112 0.8079 0.0723 1.0000 Uiso R . . . . . H323 H 0.7324 0.6499 0.7874 0.0719 1.0000 Uiso R . . . . . H341 H 0.6379 0.6569 0.5424 0.1208 0.603(5) Uiso R . P 1 1 . H342 H 0.7162 0.6566 0.5997 0.1209 0.603(5) Uiso R . P 1 1 . H343 H 0.5789 0.6379 0.6194 0.1207 0.603(5) Uiso R . P 1 1 . H351 H 0.7909 0.5674 0.4834 0.0798 0.603(5) Uiso R . P 1 1 . H352 H 0.8663 0.5629 0.5433 0.0798 0.603(5) Uiso R . P 1 1 . H353 H 0.8246 0.4835 0.5197 0.0799 0.603(5) Uiso R . P 1 1 . H361 H 0.5759 0.5301 0.5093 0.1209 0.603(5) Uiso R . P 1 1 . H362 H 0.5102 0.5008 0.5850 0.1207 0.603(5) Uiso R . P 1 1 . H363 H 0.6105 0.4463 0.5456 0.1205 0.603(5) Uiso R . P 1 1 . H371 H 0.5209 0.6092 0.5599 0.0680 0.397(5) Uiso R . P 1 2 . H372 H 0.5338 0.6114 0.6368 0.0680 0.397(5) Uiso R . P 1 2 . H373 H 0.4866 0.5337 0.6127 0.0677 0.397(5) Uiso R . P 1 2 . H381 H 0.7410 0.6426 0.5248 0.0940 0.397(5) Uiso R . P 1 2 . H382 H 0.7521 0.6435 0.6022 0.0941 0.397(5) Uiso R . P 1 2 . H383 H 0.8423 0.5908 0.5547 0.0939 0.397(5) Uiso R . P 1 2 . H391 H 0.6617 0.5249 0.4863 0.0799 0.397(5) Uiso R . P 1 2 . H392 H 0.7620 0.4701 0.5138 0.0799 0.397(5) Uiso R . P 1 2 . H393 H 0.6254 0.4492 0.5390 0.0795 0.397(5) Uiso R . P 1 2 . H421 H 1.0170 -0.2336 0.6600 0.0343 1.0000 Uiso R . . . . . H441 H 1.1464 -0.4101 0.7852 0.0401 1.0000 Uiso R . . . . . H461 H 1.0384 -0.1951 0.8541 0.0339 1.0000 Uiso R . . . . . H481 H 1.0854 -0.3833 0.5542 0.0807 1.0000 Uiso R . . . . . H482 H 1.1203 -0.2986 0.5713 0.0801 1.0000 Uiso R . . . . . H483 H 0.9871 -0.3319 0.5986 0.0803 1.0000 Uiso R . . . . . H491 H 1.2685 -0.4370 0.6036 0.0954 1.0000 Uiso R . . . . . H492 H 1.2739 -0.4299 0.6813 0.0956 1.0000 Uiso R . . . . . H493 H 1.2908 -0.3517 0.6269 0.0960 1.0000 Uiso R . . . . . H501 H 1.0668 -0.4988 0.6389 0.0878 1.0000 Uiso R . . . . . H502 H 1.0707 -0.4915 0.7168 0.0876 1.0000 Uiso R . . . . . H503 H 0.9592 -0.4551 0.6841 0.0876 1.0000 Uiso R . . . . . H521 H 1.2768 -0.3935 0.9392 0.0805 1.0000 Uiso R . . . . . H522 H 1.3114 -0.3288 0.8749 0.0809 1.0000 Uiso R . . . . . H523 H 1.2692 -0.4159 0.8653 0.0804 1.0000 Uiso R . . . . . H531 H 1.0619 -0.4308 0.9798 0.0871 1.0000 Uiso R . . . . . H532 H 1.0513 -0.4535 0.9038 0.0869 1.0000 Uiso R . . . . . H533 H 0.9586 -0.3879 0.9417 0.0871 1.0000 Uiso R . . . . . H541 H 1.1362 -0.3009 0.9961 0.0940 1.0000 Uiso R . . . . . H542 H 1.1690 -0.2342 0.9317 0.0937 1.0000 Uiso R . . . . . H543 H 1.0280 -0.2570 0.9608 0.0938 1.0000 Uiso R . . . . . H571 H 1.3298 0.1419 0.5587 0.0686 0.551(5) Uiso R . P 2 1 . H581 H 1.4707 0.1612 0.4618 0.0821 0.551(5) Uiso R . P 2 1 . H591 H 1.4134 0.1631 0.3545 0.0781 0.551(5) Uiso R . P 2 1 . H601 H 1.2113 0.1488 0.3489 0.0762 0.551(5) Uiso R . P 2 1 . H611 H 1.0694 0.1303 0.4485 0.0635 0.551(5) Uiso R . P 2 1 . H631 H 1.2917 0.1940 0.5252 0.0577 0.449(5) Uiso R . P 2 2 . H641 H 1.4112 0.2048 0.4170 0.0670 0.449(5) Uiso R . P 2 2 . H651 H 1.3567 0.1393 0.3288 0.0640 0.449(5) Uiso R . P 2 2 . H661 H 1.1819 0.0647 0.3510 0.0580 0.449(5) Uiso R . P 2 2 . H671 H 1.0656 0.0551 0.4587 0.0507 0.449(5) Uiso R . P 2 2 . H701 H 0.5642 0.1294 0.9697 0.0291 1.0000 Uiso R . . . . . H741 H 0.4056 0.2280 1.1863 0.0435 1.0000 Uiso R . . . . . H751 H 0.5378 0.2523 1.2592 0.0485 1.0000 Uiso R . . . . . H761 H 0.7126 0.1747 1.2615 0.0524 1.0000 Uiso R . . . . . H771 H 0.7589 0.0754 1.1875 0.0603 1.0000 Uiso R . . . . . H781 H 0.6308 0.0532 1.1112 0.0482 1.0000 Uiso R . . . . . H801 H 0.5652 0.2545 1.0460 0.0392 1.0000 Uiso R . . . . . H811 H 0.5459 0.3711 0.9764 0.0472 1.0000 Uiso R . . . . . H821 H 0.3693 0.3970 0.9289 0.0510 1.0000 Uiso R . . . . . H831 H 0.2164 0.3035 0.9541 0.0489 1.0000 Uiso R . . . . . H841 H 0.2359 0.1860 1.0244 0.0391 1.0000 Uiso R . . . . . H861 H 0.9316 0.1552 0.8697 0.0515 1.0000 Uiso R . . . . . H871 H 1.0769 0.1851 0.9328 0.0677 1.0000 Uiso R . . . . . H881 H 1.2795 0.1561 0.8917 0.0734 1.0000 Uiso R . . . . . H891 H 1.3322 0.1041 0.7851 0.0704 1.0000 Uiso R . . . . . H901 H 1.1806 0.0760 0.7265 0.0549 1.0000 Uiso R . . . . . H1011 H 0.8031 0.0234 -0.0151 0.0714 1.0000 Uiso R . . . . . H1021 H 0.8745 0.0760 0.0709 0.0669 1.0000 Uiso R . . . . . H1031 H 1.0712 0.0559 0.0857 0.0673 1.0000 Uiso R . . . . . H1041 H 0.2116 0.7989 0.4367 0.1313 0.522(4) Uiso R . P 3 1 . H1042 H 0.2390 0.8259 0.5073 0.1312 0.522(4) Uiso R . P 3 1 . H1043 H 0.3164 0.7553 0.4723 0.1315 0.522(4) Uiso R . P 3 1 . H1061 H 0.4489 0.8853 0.5008 0.0920 0.522(4) Uiso R . P 3 1 . H1071 H 0.5862 0.9750 0.4383 0.0964 0.522(4) Uiso R . P 3 1 . H1081 H 0.5844 1.0117 0.3222 0.0952 0.522(4) Uiso R . P 3 1 . H1091 H 0.4473 0.9538 0.2688 0.0914 0.522(4) Uiso R . P 3 1 . H1101 H 0.3071 0.8652 0.3310 0.0891 0.522(4) Uiso R . P 3 1 . H1111 H 0.3614 1.0032 0.3082 0.1390 0.478(4) Uiso R . P 3 2 . H1112 H 0.4951 0.9949 0.3230 0.1387 0.478(4) Uiso R . P 3 2 . H1113 H 0.4588 0.9479 0.2650 0.1392 0.478(4) Uiso R . P 3 2 . H1131 H 0.5316 0.8241 0.3272 0.1072 0.478(4) Uiso R . P 3 2 . H1141 H 0.4763 0.7166 0.4092 0.1163 0.478(4) Uiso R . P 3 2 . H1151 H 0.3060 0.7252 0.4925 0.1110 0.478(4) Uiso R . P 3 2 . H1161 H 0.1888 0.8443 0.4926 0.1050 0.478(4) Uiso R . P 3 2 . H1171 H 0.2468 0.9510 0.4099 0.0917 0.478(4) Uiso R . P 3 2 . H1201 H 0.8870 0.7029 0.2763 0.0790 0.474(8) Uiso R . P 4 1 . H1211 H 0.7048 0.7061 0.3484 0.0965 0.474(8) Uiso R . P 4 1 . H1221 H 0.5447 0.6332 0.3276 0.1021 0.474(8) Uiso R . P 4 1 . H1231 H 0.5716 0.5610 0.2318 0.0988 0.474(8) Uiso R . P 4 1 . H1241 H 0.7561 0.5615 0.1596 0.0850 0.474(8) Uiso R . P 4 1 . H1251 H 0.6222 0.7636 0.3541 0.2150 0.526(8) Uiso R . P 4 2 . H1252 H 0.5292 0.6914 0.3642 0.2149 0.526(8) Uiso R . P 4 2 . H1253 H 0.6426 0.6842 0.4029 0.2152 0.526(8) Uiso R . P 4 2 . H1271 H 0.5521 0.6055 0.2810 0.1261 0.526(8) Uiso R . P 4 2 . H1281 H 0.6630 0.5507 0.1890 0.1281 0.526(8) Uiso R . P 4 2 . H1291 H 0.8653 0.5827 0.1528 0.1402 0.526(8) Uiso R . P 4 2 . H1301 H 0.9535 0.6689 0.2135 0.1420 0.526(8) Uiso R . P 4 2 . H1311 H 0.8418 0.7218 0.3066 0.1251 0.526(8) Uiso R . P 4 2 . H1181 H 0.9443 0.6171 0.1199 0.1451 0.474(8) Uiso R . P 4 1 . H1182 H 0.9888 0.6864 0.1583 0.1451 0.474(8) Uiso R . P 4 1 . H1183 H 1.0102 0.5939 0.1841 0.1451 0.474(8) Uiso R . P 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 0.03589(12) 0.01973(10) 0.02634(10) 0.00107(7) 0.00596(8) 0.00169(8) N2 0.0345(8) 0.0171(6) 0.0247(7) 0.0005(5) 0.0039(6) 0.0007(5) C3 0.0317(8) 0.0201(7) 0.0236(7) -0.0019(6) 0.0021(6) 0.0003(6) C4 0.0340(9) 0.0229(8) 0.0286(8) -0.0025(6) 0.0009(7) 0.0036(7) C5 0.0391(10) 0.0211(8) 0.0302(8) -0.0019(6) 0.0008(7) 0.0045(7) C6 0.0360(9) 0.0202(8) 0.0267(8) -0.0001(6) 0.0005(7) 0.0026(7) N7 0.0380(8) 0.0201(7) 0.0280(7) 0.0015(5) 0.0045(6) 0.0022(6) C8 0.0392(10) 0.0203(8) 0.0281(8) 0.0016(6) 0.0007(7) 0.0016(7) C9 0.0457(11) 0.0231(9) 0.0361(10) 0.0067(7) 0.0059(8) 0.0010(8) C10 0.0519(13) 0.0263(9) 0.0393(11) 0.0109(8) 0.0135(9) 0.0054(9) C11 0.0417(10) 0.0242(9) 0.0310(9) 0.0058(7) 0.0086(8) 0.0025(7) N12 0.0425(9) 0.0215(7) 0.0276(7) 0.0030(5) 0.0097(6) 0.0041(6) C13 0.0472(12) 0.0259(9) 0.0318(9) 0.0048(7) 0.0149(8) 0.0060(8) C14 0.0489(12) 0.0322(10) 0.0362(10) 0.0045(8) 0.0185(9) 0.0091(9) C15 0.0403(10) 0.0279(9) 0.0342(9) 0.0015(7) 0.0107(8) 0.0077(8) C16 0.0378(10) 0.0225(8) 0.0262(8) 0.0006(6) 0.0046(7) 0.0045(7) N17 0.0307(7) 0.0192(6) 0.0240(6) -0.0021(5) 0.0035(5) 0.0010(5) C18 0.0309(8) 0.0179(7) 0.0226(7) -0.0007(5) 0.0010(6) -0.0007(6) C19 0.0322(8) 0.0173(7) 0.0240(7) -0.0023(5) 0.0003(6) -0.0010(6) C20 0.0301(8) 0.0182(7) 0.0225(7) -0.0032(5) -0.0007(6) -0.0018(6) C21 0.0299(8) 0.0193(7) 0.0212(7) -0.0020(5) 0.0008(6) -0.0006(6) C22 0.0383(9) 0.0197(8) 0.0268(8) 0.0005(6) 0.0003(7) 0.0016(7) C23 0.0371(9) 0.0203(8) 0.0299(8) -0.0010(6) -0.0002(7) 0.0016(7) C24 0.0427(10) 0.0226(8) 0.0294(8) -0.0008(6) -0.0013(7) -0.0015(7) C25 0.0418(10) 0.0214(8) 0.0338(9) -0.0048(7) 0.0004(8) -0.0026(7) C26 0.0452(11) 0.0208(8) 0.0402(10) -0.0026(7) -0.0006(8) 0.0035(8) C27 0.0421(11) 0.0230(9) 0.0348(9) 0.0002(7) -0.0029(8) 0.0033(7) C28 0.0390(10) 0.0242(8) 0.0299(8) -0.0020(6) -0.0014(7) 0.0027(7) C29 0.0540(13) 0.0286(10) 0.0379(10) -0.0100(8) 0.0029(9) -0.0087(9) C30 0.094(2) 0.0423(14) 0.0364(12) -0.0079(10) -0.0093(13) -0.0132(14) C31 0.0595(17) 0.0641(18) 0.0564(16) -0.0308(14) 0.0124(13) -0.0107(14) C32 0.0650(16) 0.0295(11) 0.0518(14) -0.0122(9) -0.0027(12) -0.0083(10) C33 0.0595(15) 0.0318(11) 0.0437(12) 0.0042(9) -0.0139(11) 0.0071(10) C34 0.137(6) 0.039(2) 0.059(3) 0.011(2) -0.013(3) 0.038(3) C35 0.076(3) 0.041(2) 0.0369(19) 0.0062(16) -0.0031(19) -0.002(2) C36 0.080(4) 0.084(4) 0.079(4) 0.026(3) -0.040(4) -0.008(3) C37 0.041(3) 0.050(4) 0.044(3) -0.001(2) -0.012(2) 0.015(3) C38 0.062(5) 0.063(5) 0.058(4) 0.027(4) -0.017(4) -0.013(4) C39 0.066(5) 0.062(4) 0.031(3) -0.005(3) -0.011(3) 0.026(3) C40 0.0329(9) 0.0212(8) 0.0238(7) -0.0010(6) 0.0011(6) 0.0014(6) C41 0.0307(8) 0.0215(8) 0.0251(7) -0.0001(6) 0.0011(6) 0.0023(6) C42 0.0364(9) 0.0227(8) 0.0244(7) 0.0001(6) -0.0004(7) 0.0035(7) C43 0.0387(10) 0.0226(8) 0.0291(8) -0.0025(6) -0.0022(7) 0.0049(7) C44 0.0383(10) 0.0234(8) 0.0341(9) 0.0002(7) -0.0056(8) 0.0042(7) C45 0.0353(9) 0.0260(9) 0.0282(8) 0.0007(6) -0.0050(7) 0.0011(7) C46 0.0340(9) 0.0239(8) 0.0265(8) -0.0022(6) -0.0020(7) 0.0010(7) C47 0.0568(13) 0.0269(9) 0.0323(9) -0.0065(7) -0.0043(9) 0.0125(9) C48 0.087(2) 0.0406(13) 0.0347(11) -0.0104(9) -0.0113(12) 0.0164(13) C49 0.0637(18) 0.073(2) 0.0527(15) -0.0240(14) -0.0010(13) 0.0254(15) C50 0.095(2) 0.0317(12) 0.0499(14) -0.0111(10) -0.0122(15) -0.0020(13) C51 0.0447(11) 0.0301(10) 0.0318(9) 0.0024(7) -0.0098(8) -0.0003(8) C52 0.0521(15) 0.0614(17) 0.0507(14) 0.0002(12) -0.0207(12) 0.0068(12) C53 0.0641(17) 0.0638(18) 0.0437(13) 0.0213(12) -0.0154(12) -0.0174(14) C54 0.108(3) 0.0478(15) 0.0373(12) -0.0041(11) -0.0259(15) 0.0112(16) C55 0.0523(12) 0.0269(9) 0.0361(10) 0.0079(7) 0.0185(9) 0.0082(8) C56 0.065(3) 0.031(2) 0.040(2) 0.0120(18) 0.026(2) 0.008(2) C57 0.067(3) 0.047(3) 0.048(2) 0.005(2) 0.018(2) -0.020(2) C58 0.070(3) 0.064(3) 0.057(3) 0.000(2) 0.024(2) -0.017(3) C59 0.072(3) 0.064(3) 0.043(3) 0.000(2) 0.028(2) -0.006(3) C60 0.076(3) 0.072(3) 0.0306(19) 0.005(2) 0.015(2) 0.008(3) C61 0.060(3) 0.055(3) 0.0319(19) 0.0112(18) 0.0097(17) 0.014(2) C62 0.052(3) 0.035(3) 0.040(2) 0.012(2) 0.021(2) 0.014(2) C63 0.062(3) 0.034(2) 0.038(2) 0.0073(19) 0.015(2) -0.005(2) C64 0.061(3) 0.051(3) 0.041(3) 0.012(2) 0.023(2) -0.007(2) C65 0.054(3) 0.058(3) 0.032(2) 0.012(2) 0.018(2) 0.010(2) C66 0.048(3) 0.065(3) 0.0258(19) 0.004(2) 0.0035(18) 0.012(2) C67 0.042(2) 0.050(3) 0.0278(19) 0.0071(18) 0.0033(17) 0.010(2) C68 0.0298(8) 0.0181(7) 0.0232(7) -0.0019(5) 0.0007(6) -0.0010(6) C69 0.0279(8) 0.0170(7) 0.0234(7) -0.0023(5) 0.0012(6) -0.0009(6) C70 0.0304(8) 0.0167(7) 0.0267(7) -0.0023(5) 0.0005(6) -0.0019(6) C71 0.0309(8) 0.0179(7) 0.0235(7) -0.0029(5) -0.0002(6) -0.0001(6) C72 0.0301(8) 0.0168(7) 0.0236(7) -0.0032(5) 0.0009(6) 0.0001(6) C73 0.0311(8) 0.0244(8) 0.0243(7) -0.0014(6) -0.0001(6) -0.0033(6) C74 0.0377(10) 0.0391(11) 0.0330(9) -0.0132(8) -0.0037(8) 0.0006(8) C75 0.0454(12) 0.0481(13) 0.0313(9) -0.0117(9) -0.0038(8) -0.0098(10) C76 0.0452(12) 0.0526(14) 0.0326(10) 0.0003(9) -0.0111(9) -0.0102(10) C77 0.0458(13) 0.0498(14) 0.0592(15) -0.0070(12) -0.0218(12) 0.0065(11) C78 0.0410(11) 0.0356(11) 0.0444(11) -0.0088(9) -0.0120(9) 0.0058(9) C79 0.0335(9) 0.0175(7) 0.0235(7) -0.0032(5) 0.0007(6) -0.0009(6) C80 0.0401(10) 0.0222(8) 0.0328(9) -0.0024(7) -0.0012(7) -0.0047(7) C81 0.0565(13) 0.0236(9) 0.0343(10) 0.0023(7) -0.0014(9) -0.0098(9) C82 0.0656(15) 0.0253(10) 0.0343(10) 0.0061(7) -0.0063(10) -0.0014(9) C83 0.0517(13) 0.0335(11) 0.0361(10) 0.0063(8) -0.0114(9) 0.0007(9) C84 0.0408(10) 0.0266(9) 0.0301(9) 0.0013(7) -0.0053(7) -0.0027(7) N85 0.0363(9) 0.0289(8) 0.0381(9) -0.0021(7) -0.0005(7) -0.0012(7) C86 0.0422(12) 0.0420(12) 0.0439(12) -0.0099(9) -0.0007(9) -0.0046(9) C87 0.0501(15) 0.0652(18) 0.0555(15) -0.0243(13) -0.0052(12) -0.0046(13) C88 0.0446(14) 0.072(2) 0.0719(19) -0.0251(16) -0.0137(13) -0.0052(13) C89 0.0388(13) 0.0665(19) 0.0706(19) -0.0198(15) -0.0042(12) 0.0002(12) C90 0.0418(12) 0.0461(13) 0.0482(13) -0.0111(10) 0.0005(10) 0.0011(10) C101 0.0449(14) 0.0688(19) 0.0652(18) -0.0046(15) -0.0140(13) 0.0029(13) C102 0.0564(16) 0.0538(16) 0.0496(14) -0.0132(12) -0.0005(12) 0.0065(12) C103 0.0645(17) 0.0584(17) 0.0488(14) -0.0137(12) -0.0167(13) -0.0082(13) C104 0.081(5) 0.101(6) 0.077(4) -0.011(4) 0.002(4) -0.021(4) C105 0.071(3) 0.088(4) 0.052(3) -0.012(3) -0.006(2) -0.007(3) C106 0.080(4) 0.095(4) 0.055(3) -0.012(3) -0.010(3) -0.019(3) C107 0.076(4) 0.090(4) 0.073(3) -0.014(3) -0.004(3) -0.020(3) C108 0.076(4) 0.079(4) 0.072(3) -0.006(3) 0.012(3) -0.005(3) C109 0.082(4) 0.090(4) 0.051(3) -0.004(3) -0.003(3) 0.014(3) C110 0.079(4) 0.092(4) 0.057(3) -0.017(3) -0.015(3) 0.002(3) C111 0.111(6) 0.106(6) 0.066(5) -0.022(4) -0.016(4) -0.007(5) C112 0.086(4) 0.099(4) 0.071(4) -0.032(3) -0.014(3) -0.009(3) C113 0.083(4) 0.095(4) 0.087(4) -0.031(3) 0.005(4) -0.011(3) C114 0.089(4) 0.099(5) 0.100(5) -0.025(4) 0.012(4) -0.015(4) C115 0.086(4) 0.096(5) 0.097(5) -0.030(4) 0.004(4) -0.017(4) C116 0.083(4) 0.103(5) 0.083(4) -0.030(4) -0.008(4) -0.009(4) C117 0.072(4) 0.101(4) 0.066(4) -0.032(3) -0.016(3) -0.002(3) C118 0.114(5) 0.076(5) 0.101(5) 0.005(4) -0.030(4) 0.013(4) C119 0.091(4) 0.045(3) 0.083(4) 0.000(3) -0.052(3) -0.001(3) C120 0.072(4) 0.042(3) 0.087(4) -0.008(3) -0.035(3) -0.008(3) C121 0.080(4) 0.056(4) 0.103(5) -0.005(4) -0.018(4) 0.001(3) C122 0.080(4) 0.062(4) 0.114(5) 0.004(4) -0.032(4) -0.004(3) C123 0.092(4) 0.056(4) 0.111(5) 0.003(4) -0.056(4) -0.001(3) C124 0.096(4) 0.042(3) 0.092(4) 0.002(3) -0.068(3) 0.001(3) C125 0.191(8) 0.101(6) 0.143(7) -0.008(5) -0.043(6) 0.025(6) C126 0.156(6) 0.069(4) 0.126(5) -0.004(4) -0.069(5) 0.007(4) C127 0.148(6) 0.066(4) 0.119(5) 0.004(4) -0.081(4) 0.008(4) C128 0.152(6) 0.066(4) 0.118(5) 0.009(4) -0.078(5) 0.013(4) C129 0.158(6) 0.066(4) 0.127(6) 0.019(4) -0.057(5) 0.027(4) C130 0.155(6) 0.064(4) 0.139(6) 0.024(4) -0.059(5) 0.019(4) C131 0.149(6) 0.057(4) 0.130(6) 0.007(4) -0.077(5) -0.002(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5292(6) 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 . N2 . 2.0977(15) yes Zn1 . N7 . 2.0641(16) yes Zn1 . N12 . 2.0884(16) yes Zn1 . N17 . 2.0535(15) yes Zn1 . N85 . 2.147(2) yes N2 . C3 . 1.378(2) yes N2 . C6 . 1.379(2) yes C3 . C4 . 1.452(2) yes C3 . C68 . 1.419(2) yes C4 . C5 . 1.357(3) yes C4 . H41 . 0.952 no C5 . C6 . 1.447(3) yes C5 . H51 . 0.933 no C6 . C22 . 1.414(3) yes N7 . C8 . 1.377(2) yes N7 . C11 . 1.374(2) yes C8 . C9 . 1.450(3) yes C8 . C22 . 1.409(3) yes C9 . C10 . 1.352(3) yes C9 . H91 . 0.947 no C10 . C11 . 1.441(3) yes C10 . H101 . 0.941 no C11 . C55 . 1.406(3) yes N12 . C13 . 1.377(2) yes N12 . C16 . 1.381(2) yes C13 . C14 . 1.444(3) yes C13 . C55 . 1.414(3) yes C14 . C15 . 1.355(3) yes C14 . H141 . 0.936 no C15 . C16 . 1.447(3) yes C15 . H151 . 0.942 no C16 . C40 . 1.412(2) yes N17 . C18 . 1.381(2) yes N17 . C21 . 1.367(2) yes C18 . C19 . 1.444(2) yes C18 . C40 . 1.405(2) yes C19 . C20 . 1.364(2) yes C19 . H191 . 0.927 no C20 . C72 2_657 1.515(2) yes C20 . C21 . 1.438(2) yes C21 . C68 . 1.413(2) yes C22 . C23 . 1.500(3) yes C23 . C24 . 1.402(3) yes C23 . C28 . 1.391(3) yes C24 . C25 . 1.399(3) yes C24 . H241 . 0.943 no C25 . C26 . 1.400(3) yes C25 . C29 . 1.538(3) yes C26 . C27 . 1.393(3) yes C26 . H261 . 0.931 no C27 . C28 . 1.403(3) yes C27 . C33 . 1.534(3) yes C28 . H281 . 0.932 no C29 . C30 . 1.532(4) yes C29 . C31 . 1.538(4) yes C29 . C32 . 1.542(3) yes C30 . H301 . 0.966 no C30 . H302 . 0.979 no C30 . H303 . 0.956 no C31 . H311 . 0.954 no C31 . H312 . 0.965 no C31 . H313 . 0.949 no C32 . H321 . 0.958 no C32 . H322 . 0.954 no C32 . H323 . 0.944 no C33 . C34 . 1.513(5) yes C33 . C35 . 1.632(6) yes C33 . C36 . 1.504(7) yes C33 . C37 . 1.621(6) yes C33 . C38 . 1.479(8) yes C33 . C39 . 1.463(7) yes C34 . H341 . 0.960 no C34 . H342 . 0.959 no C34 . H343 . 0.960 no C35 . H351 . 0.964 no C35 . H352 . 0.961 no C35 . H353 . 0.963 no C36 . H361 . 0.964 no C36 . H362 . 0.966 no C36 . H363 . 0.966 no C37 . H371 . 0.957 no C37 . H372 . 0.963 no C37 . H373 . 0.962 no C38 . H381 . 0.958 no C38 . H382 . 0.963 no C38 . H383 . 0.960 no C39 . H391 . 0.962 no C39 . H392 . 0.958 no C39 . H393 . 0.968 no C40 . C41 . 1.492(2) yes C41 . C42 . 1.397(3) yes C41 . C46 . 1.402(3) yes C42 . C43 . 1.398(3) yes C42 . H421 . 0.944 no C43 . C44 . 1.402(3) yes C43 . C47 . 1.535(3) yes C44 . C45 . 1.404(3) yes C44 . H441 . 0.949 no C45 . C46 . 1.396(3) yes C45 . C51 . 1.541(3) yes C46 . H461 . 0.945 no C47 . C48 . 1.531(3) yes C47 . C49 . 1.532(4) yes C47 . C50 . 1.526(4) yes C48 . H481 . 0.964 no C48 . H482 . 0.969 no C48 . H483 . 0.980 no C49 . H491 . 0.965 no C49 . H492 . 0.970 no C49 . H493 . 0.979 no C50 . H501 . 0.964 no C50 . H502 . 0.963 no C50 . H503 . 0.977 no C51 . C52 . 1.535(4) yes C51 . C53 . 1.526(3) yes C51 . C54 . 1.527(4) yes C52 . H521 . 0.975 no C52 . H522 . 0.979 no C52 . H523 . 0.969 no C53 . H531 . 0.991 no C53 . H532 . 0.992 no C53 . H533 . 0.978 no C54 . H541 . 0.986 no C54 . H542 . 0.979 no C54 . H543 . 0.984 no C55 . C56 . 1.481(3) yes C55 . C62 . 1.534(3) yes C56 . C57 . 1.427(4) yes C56 . C61 . 1.334(4) yes C57 . C58 . 1.380(4) yes C57 . H571 . 0.917 no C58 . C59 . 1.363(4) yes C58 . H581 . 0.928 no C59 . C60 . 1.387(4) yes C59 . H591 . 0.928 no C60 . C61 . 1.404(4) yes C60 . H601 . 0.926 no C61 . H611 . 0.929 no C62 . C63 . 1.350(4) yes C62 . C67 . 1.434(4) yes C63 . C64 . 1.406(4) yes C63 . H631 . 0.928 no C64 . C65 . 1.399(5) yes C64 . H641 . 0.935 no C65 . C66 . 1.370(4) yes C65 . H651 . 0.932 no C66 . C67 . 1.388(4) yes C66 . H661 . 0.927 no C67 . H671 . 0.916 no C68 . C69 . 1.486(2) yes C69 . C71 2_657 1.411(2) yes C69 . C70 . 1.410(2) yes C70 . C71 . 1.392(2) yes C70 . H701 . 0.924 no C71 . C72 . 1.539(2) yes C72 . C73 . 1.555(3) yes C72 . C79 . 1.542(2) yes C73 . C74 . 1.400(3) yes C73 . C78 . 1.383(3) yes C74 . C75 . 1.388(3) yes C74 . H741 . 0.950 no C75 . C76 . 1.380(4) yes C75 . H751 . 0.937 no C76 . C77 . 1.380(4) yes C76 . H761 . 0.935 no C77 . C78 . 1.400(3) yes C77 . H771 . 0.945 no C78 . H781 . 0.944 no C79 . C80 . 1.400(3) yes C79 . C84 . 1.397(3) yes C80 . C81 . 1.390(3) yes C80 . H801 . 0.922 no C81 . C82 . 1.382(4) yes C81 . H811 . 0.948 no C82 . C83 . 1.388(4) yes C82 . H821 . 0.936 no C83 . C84 . 1.396(3) yes C83 . H831 . 0.927 no C84 . H841 . 0.941 no N85 . C86 . 1.342(3) yes N85 . C90 . 1.341(3) yes C86 . C87 . 1.382(4) yes C86 . H861 . 0.958 no C87 . C88 . 1.377(4) yes C87 . H871 . 0.960 no C88 . C89 . 1.376(4) yes C88 . H881 . 0.942 no C89 . C90 . 1.385(4) yes C89 . H891 . 0.941 no C90 . H901 . 0.941 no C101 . C103 2_755 1.377(4) yes C101 . C102 . 1.358(4) yes C101 . H1011 . 0.957 no C102 . C103 . 1.350(4) yes C102 . H1021 . 0.881 no C103 . H1031 . 0.952 no C104 . C105 . 1.486(6) yes C104 . H1041 . 0.976 no C104 . H1042 . 0.984 no C104 . H1043 . 0.978 no C105 . C106 . 1.376(5) yes C105 . C110 . 1.378(5) yes C106 . C107 . 1.384(5) yes C106 . H1061 . 0.946 no C107 . C108 . 1.375(5) yes C107 . H1071 . 0.936 no C108 . C109 . 1.368(5) yes C108 . H1081 . 0.929 no C109 . C110 . 1.386(5) yes C109 . H1091 . 0.935 no C110 . H1101 . 0.951 no C111 . C112 . 1.467(6) yes C111 . H1111 . 0.963 no C111 . H1112 . 0.959 no C111 . H1113 . 0.970 no C112 . C113 . 1.385(5) yes C112 . C117 . 1.380(5) yes C113 . C114 . 1.387(5) yes C113 . H1131 . 0.937 no C114 . C115 . 1.369(5) yes C114 . H1141 . 0.935 no C115 . C116 . 1.386(5) yes C115 . H1151 . 0.947 no C116 . C117 . 1.382(5) yes C116 . H1161 . 0.948 no C117 . H1171 . 0.923 no C118 . C119 . 1.455(6) yes C118 . H1181 . 0.970 no C118 . H1182 . 0.971 no C118 . H1183 . 0.969 no C119 . C120 . 1.387(5) yes C119 . C124 . 1.373(5) yes C120 . C121 . 1.386(5) yes C120 . H1201 . 0.926 no C121 . C122 . 1.373(5) yes C121 . H1211 . 0.950 no C122 . C123 . 1.377(5) yes C122 . H1221 . 0.934 no C123 . C124 . 1.390(5) yes C123 . H1231 . 0.933 no C124 . H1241 . 0.923 no C125 . C126 . 1.469(6) yes C125 . H1251 . 0.965 no C125 . H1252 . 0.969 no C125 . H1253 . 0.963 no C126 . C127 . 1.378(5) yes C126 . C131 . 1.385(5) yes C127 . C128 . 1.381(5) yes C127 . H1271 . 0.931 no C128 . C129 . 1.376(5) yes C128 . H1281 . 0.931 no C129 . C130 . 1.377(5) yes C129 . H1291 . 0.937 no C130 . C131 . 1.378(5) yes C130 . H1301 . 0.930 no C131 . H1311 . 0.932 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 N2 . Zn1 . N7 . 89.29(6) yes N2 . Zn1 . N12 . 161.60(7) yes N7 . Zn1 . N12 . 89.13(6) yes N2 . Zn1 . N17 . 87.72(6) yes N7 . Zn1 . N17 . 159.93(7) yes N12 . Zn1 . N17 . 87.50(6) yes N2 . Zn1 . N85 . 101.29(7) yes N7 . Zn1 . N85 . 97.54(7) yes N12 . Zn1 . N85 . 97.09(8) yes N17 . Zn1 . N85 . 102.51(7) yes Zn1 . N2 . C3 . 128.59(12) yes Zn1 . N2 . C6 . 124.69(12) yes C3 . N2 . C6 . 106.55(15) yes N2 . C3 . C4 . 109.48(15) yes N2 . C3 . C68 . 124.05(16) yes C4 . C3 . C68 . 126.35(16) yes C3 . C4 . C5 . 107.12(16) yes C3 . C4 . H41 . 124.6 no C5 . C4 . H41 . 128.3 no C4 . C5 . C6 . 107.12(16) yes C4 . C5 . H51 . 127.3 no C6 . C5 . H51 . 125.5 no C5 . C6 . N2 . 109.69(16) yes C5 . C6 . C22 . 124.00(17) yes N2 . C6 . C22 . 126.25(17) yes Zn1 . N7 . C8 . 125.84(12) yes Zn1 . N7 . C11 . 125.95(13) yes C8 . N7 . C11 . 106.63(15) yes N7 . C8 . C9 . 109.35(16) yes N7 . C8 . C22 . 124.88(17) yes C9 . C8 . C22 . 125.69(17) yes C8 . C9 . C10 . 106.93(17) yes C8 . C9 . H91 . 125.9 no C10 . C9 . H91 . 127.2 no C9 . C10 . C11 . 107.40(18) yes C9 . C10 . H101 . 126.8 no C11 . C10 . H101 . 125.8 no C10 . C11 . N7 . 109.62(17) yes C10 . C11 . C55 . 124.22(18) yes N7 . C11 . C55 . 126.15(17) yes Zn1 . N12 . C13 . 125.58(13) yes Zn1 . N12 . C16 . 125.93(12) yes C13 . N12 . C16 . 106.21(15) yes N12 . C13 . C14 . 110.09(17) yes N12 . C13 . C55 . 125.42(17) yes C14 . C13 . C55 . 124.42(18) yes C13 . C14 . C15 . 106.84(17) yes C13 . C14 . H141 . 127.5 no C15 . C14 . H141 . 125.6 no C14 . C15 . C16 . 107.32(17) yes C14 . C15 . H151 . 127.3 no C16 . C15 . H151 . 125.4 no C15 . C16 . N12 . 109.49(16) yes C15 . C16 . C40 . 126.24(17) yes N12 . C16 . C40 . 124.19(16) yes Zn1 . N17 . C18 . 126.71(11) yes Zn1 . N17 . C21 . 127.21(12) yes C18 . N17 . C21 . 106.07(14) yes N17 . C18 . C19 . 109.61(14) yes N17 . C18 . C40 . 126.19(16) yes C19 . C18 . C40 . 124.17(16) yes C18 . C19 . C20 . 107.02(15) yes C18 . C19 . H191 . 125.2 no C20 . C19 . H191 . 127.8 no C72 2_657 C20 . C19 . 130.85(15) yes C72 2_657 C20 . C21 . 121.87(15) yes C19 . C20 . C21 . 106.52(15) yes C20 . C21 . N17 . 110.66(14) yes C20 . C21 . C68 . 121.66(15) yes N17 . C21 . C68 . 127.65(16) yes C6 . C22 . C8 . 125.38(17) yes C6 . C22 . C23 . 116.45(16) yes C8 . C22 . C23 . 118.13(16) yes C22 . C23 . C24 . 119.28(17) yes C22 . C23 . C28 . 121.44(17) yes C24 . C23 . C28 . 119.28(17) yes C23 . C24 . C25 . 121.34(19) yes C23 . C24 . H241 . 119.1 no C25 . C24 . H241 . 119.6 no C24 . C25 . C26 . 117.54(18) yes C24 . C25 . C29 . 122.31(19) yes C26 . C25 . C29 . 120.08(18) yes C25 . C26 . C27 . 122.69(18) yes C25 . C26 . H261 . 119.0 no C27 . C26 . H261 . 118.3 no C26 . C27 . C28 . 118.04(19) yes C26 . C27 . C33 . 121.44(18) yes C28 . C27 . C33 . 120.51(19) yes C27 . C28 . C23 . 121.03(19) yes C27 . C28 . H281 . 119.6 no C23 . C28 . H281 . 119.4 no C25 . C29 . C30 . 112.8(2) yes C25 . C29 . C31 . 107.2(2) yes C30 . C29 . C31 . 108.9(2) yes C25 . C29 . C32 . 111.00(19) yes C30 . C29 . C32 . 107.8(2) yes C31 . C29 . C32 . 109.1(2) yes C29 . C30 . H301 . 109.4 no C29 . C30 . H302 . 108.9 no H301 . C30 . H302 . 108.6 no C29 . C30 . H303 . 109.9 no H301 . C30 . H303 . 110.0 no H302 . C30 . H303 . 110.0 no C29 . C31 . H311 . 110.4 no C29 . C31 . H312 . 110.0 no H311 . C31 . H312 . 108.8 no C29 . C31 . H313 . 109.3 no H311 . C31 . H313 . 108.9 no H312 . C31 . H313 . 109.5 no C29 . C32 . H321 . 106.9 no C29 . C32 . H322 . 110.0 no H321 . C32 . H322 . 110.6 no C29 . C32 . H323 . 109.7 no H321 . C32 . H323 . 110.1 no H322 . C32 . H323 . 109.5 no C27 . C33 . C34 . 115.0(3) yes C27 . C33 . C35 . 106.7(2) yes C34 . C33 . C35 . 104.6(4) yes C27 . C33 . C36 . 111.4(3) yes C34 . C33 . C36 . 112.8(4) yes C35 . C33 . C36 . 105.5(4) yes C27 . C33 . C37 . 105.8(3) yes C27 . C33 . C38 . 108.6(3) yes C37 . C33 . C38 . 108.0(5) yes C27 . C33 . C39 . 114.1(3) yes C37 . C33 . C39 . 107.5(4) yes C38 . C33 . C39 . 112.5(5) yes C33 . C34 . H341 . 110.9 no C33 . C34 . H342 . 110.6 no H341 . C34 . H342 . 108.4 no C33 . C34 . H343 . 109.6 no H341 . C34 . H343 . 108.6 no H342 . C34 . H343 . 108.7 no C33 . C35 . H351 . 109.6 no C33 . C35 . H352 . 109.7 no H351 . C35 . H352 . 109.3 no C33 . C35 . H353 . 110.0 no H351 . C35 . H353 . 108.9 no H352 . C35 . H353 . 109.3 no C33 . C36 . H361 . 109.0 no C33 . C36 . H362 . 107.9 no H361 . C36 . H362 . 110.7 no C33 . C36 . H363 . 110.7 no H361 . C36 . H363 . 109.0 no H362 . C36 . H363 . 109.5 no C33 . C37 . H371 . 109.8 no C33 . C37 . H372 . 110.5 no H371 . C37 . H372 . 108.9 no C33 . C37 . H373 . 108.8 no H371 . C37 . H373 . 109.1 no H372 . C37 . H373 . 109.7 no C33 . C38 . H381 . 108.9 no C33 . C38 . H382 . 110.2 no H381 . C38 . H382 . 109.1 no C33 . C38 . H383 . 109.5 no H381 . C38 . H383 . 109.4 no H382 . C38 . H383 . 109.9 no C33 . C39 . H391 . 109.7 no C33 . C39 . H392 . 110.3 no H391 . C39 . H392 . 108.9 no C33 . C39 . H393 . 110.0 no H391 . C39 . H393 . 108.7 no H392 . C39 . H393 . 109.2 no C16 . C40 . C18 . 124.25(16) yes C16 . C40 . C41 . 118.60(16) yes C18 . C40 . C41 . 117.14(15) yes C40 . C41 . C42 . 121.08(16) yes C40 . C41 . C46 . 119.69(16) yes C42 . C41 . C46 . 119.21(16) yes C41 . C42 . C43 . 121.22(17) yes C41 . C42 . H421 . 118.4 no C43 . C42 . H421 . 120.4 no C42 . C43 . C44 . 117.96(17) yes C42 . C43 . C47 . 121.67(17) yes C44 . C43 . C47 . 120.34(17) yes C43 . C44 . C45 . 122.38(17) yes C43 . C44 . H441 . 117.9 no C45 . C44 . H441 . 119.7 no C44 . C45 . C46 . 117.85(17) yes C44 . C45 . C51 . 120.00(17) yes C46 . C45 . C51 . 122.15(18) yes C41 . C46 . C45 . 121.33(17) yes C41 . C46 . H461 . 118.1 no C45 . C46 . H461 . 120.5 no C43 . C47 . C48 . 111.90(17) yes C43 . C47 . C49 . 108.3(2) yes C48 . C47 . C49 . 108.8(2) yes C43 . C47 . C50 . 110.56(19) yes C48 . C47 . C50 . 108.0(2) yes C49 . C47 . C50 . 109.3(2) yes C47 . C48 . H481 . 109.9 no C47 . C48 . H482 . 110.0 no H481 . C48 . H482 . 108.8 no C47 . C48 . H483 . 109.0 no H481 . C48 . H483 . 108.7 no H482 . C48 . H483 . 110.4 no C47 . C49 . H491 . 110.3 no C47 . C49 . H492 . 109.4 no H491 . C49 . H492 . 108.6 no C47 . C49 . H493 . 109.0 no H491 . C49 . H493 . 109.6 no H492 . C49 . H493 . 110.0 no C47 . C50 . H501 . 108.9 no C47 . C50 . H502 . 109.6 no H501 . C50 . H502 . 109.6 no C47 . C50 . H503 . 110.2 no H501 . C50 . H503 . 109.2 no H502 . C50 . H503 . 109.4 no C45 . C51 . C52 . 109.99(19) yes C45 . C51 . C53 . 108.83(19) yes C52 . C51 . C53 . 109.3(2) yes C45 . C51 . C54 . 112.19(18) yes C52 . C51 . C54 . 107.6(2) yes C53 . C51 . C54 . 108.9(2) yes C51 . C52 . H521 . 110.4 no C51 . C52 . H522 . 109.7 no H521 . C52 . H522 . 108.1 no C51 . C52 . H523 . 111.2 no H521 . C52 . H523 . 107.9 no H522 . C52 . H523 . 109.5 no C51 . C53 . H531 . 108.2 no C51 . C53 . H532 . 109.7 no H531 . C53 . H532 . 109.8 no C51 . C53 . H533 . 107.7 no H531 . C53 . H533 . 108.8 no H532 . C53 . H533 . 112.5 no C51 . C54 . H541 . 107.8 no C51 . C54 . H542 . 106.7 no H541 . C54 . H542 . 109.2 no C51 . C54 . H543 . 109.3 no H541 . C54 . H543 . 110.9 no H542 . C54 . H543 . 112.8 no C13 . C55 . C11 . 125.36(17) yes C13 . C55 . C56 . 117.2(2) yes C11 . C55 . C56 . 117.2(2) yes C13 . C55 . C11 . 125.36(17) yes C13 . C55 . C62 . 114.4(2) yes C11 . C55 . C62 . 119.9(2) yes C55 . C56 . C57 . 120.94(6) yes C55 . C56 . C61 . 120.66(6) yes C57 . C56 . C61 . 118.36(5) yes C56 . C57 . C58 . 120.76(6) yes C56 . C57 . H571 . 120.1 no C58 . C57 . H571 . 119.1 no C57 . C58 . C59 . 120.04(7) yes C57 . C58 . H581 . 118.5 no C59 . C58 . H581 . 121.5 no C58 . C59 . C60 . 119.49(6) yes C58 . C59 . H591 . 121.1 no C60 . C59 . H591 . 119.4 no C59 . C60 . C61 . 120.29(6) yes C59 . C60 . H601 . 121.0 no C61 . C60 . H601 . 118.7 no C60 . C61 . C56 . 121.05(6) yes C60 . C61 . H611 . 119.8 no C56 . C61 . H611 . 119.1 no C55 . C62 . C63 . 120.72(6) yes C55 . C62 . C67 . 120.94(6) yes C63 . C62 . C67 . 118.31(5) yes C62 . C63 . C64 . 121.01(6) yes C62 . C63 . H631 . 118.8 no C64 . C63 . H631 . 120.2 no C63 . C64 . C65 . 120.31(6) yes C63 . C64 . H641 . 118.4 no C65 . C64 . H641 . 121.3 no C64 . C65 . C66 . 119.53(6) yes C64 . C65 . H651 . 119.5 no C66 . C65 . H651 . 120.9 no C65 . C66 . C67 . 120.07(6) yes C65 . C66 . H661 . 120.4 no C67 . C66 . H661 . 119.5 no C62 . C67 . C66 . 120.76(6) yes C62 . C67 . H671 . 119.9 no C66 . C67 . H671 . 119.4 no C3 . C68 . C21 . 123.03(15) yes C3 . C68 . C69 . 122.29(15) yes C21 . C68 . C69 . 114.67(14) yes C68 . C69 . C71 2_657 122.20(15) yes C68 . C69 . C70 . 120.86(15) yes C71 2_657 C69 . C70 . 116.82(15) yes C69 . C70 . C71 . 123.76(15) yes C69 . C70 . H701 . 117.8 no C71 . C70 . H701 . 118.5 no C69 2_657 C71 . C70 . 119.33(15) yes C69 2_657 C71 . C72 . 120.94(15) yes C70 . C71 . C72 . 119.73(15) yes C71 . C72 . C20 2_657 108.09(14) yes C71 . C72 . C73 . 111.48(14) yes C20 2_657 C72 . C73 . 106.44(14) yes C71 . C72 . C79 . 109.92(14) yes C20 2_657 C72 . C79 . 110.86(14) yes C73 . C72 . C79 . 109.99(14) yes C72 . C73 . C74 . 118.66(17) yes C72 . C73 . C78 . 123.34(17) yes C74 . C73 . C78 . 117.99(19) yes C73 . C74 . C75 . 121.2(2) yes C73 . C74 . H741 . 119.4 no C75 . C74 . H741 . 119.4 no C74 . C75 . C76 . 120.3(2) yes C74 . C75 . H751 . 120.1 no C76 . C75 . H751 . 119.6 no C75 . C76 . C77 . 119.0(2) yes C75 . C76 . H761 . 120.7 no C77 . C76 . H761 . 120.3 no C76 . C77 . C78 . 121.0(2) yes C76 . C77 . H771 . 119.9 no C78 . C77 . H771 . 119.2 no C77 . C78 . C73 . 120.5(2) yes C77 . C78 . H781 . 120.1 no C73 . C78 . H781 . 119.5 no C72 . C79 . C80 . 121.75(17) yes C72 . C79 . C84 . 120.32(16) yes C80 . C79 . C84 . 117.88(17) yes C79 . C80 . C81 . 120.8(2) yes C79 . C80 . H801 . 119.8 no C81 . C80 . H801 . 119.4 no C80 . C81 . C82 . 120.9(2) yes C80 . C81 . H811 . 117.9 no C82 . C81 . H811 . 121.2 no C81 . C82 . C83 . 119.2(2) yes C81 . C82 . H821 . 120.7 no C83 . C82 . H821 . 120.1 no C82 . C83 . C84 . 120.3(2) yes C82 . C83 . H831 . 119.9 no C84 . C83 . H831 . 119.8 no C79 . C84 . C83 . 121.1(2) yes C79 . C84 . H841 . 120.3 no C83 . C84 . H841 . 118.6 no Zn1 . N85 . C86 . 120.81(16) yes Zn1 . N85 . C90 . 121.75(16) yes C86 . N85 . C90 . 117.4(2) yes N85 . C86 . C87 . 123.0(2) yes N85 . C86 . H861 . 118.5 no C87 . C86 . H861 . 118.5 no C86 . C87 . C88 . 118.8(3) yes C86 . C87 . H871 . 120.5 no C88 . C87 . H871 . 120.7 no C87 . C88 . C89 . 119.0(3) yes C87 . C88 . H881 . 119.7 no C89 . C88 . H881 . 121.2 no C88 . C89 . C90 . 118.8(3) yes C88 . C89 . H891 . 120.8 no C90 . C89 . H891 . 120.2 no C89 . C90 . N85 . 122.9(2) yes C89 . C90 . H901 . 119.1 no N85 . C90 . H901 . 118.0 no C103 2_755 C101 . C102 . 121.4(3) yes C103 2_755 C101 . H1011 . 118.4 no C102 . C101 . H1011 . 120.3 no C101 . C102 . C103 . 117.6(3) yes C101 . C102 . H1021 . 119.8 no C103 . C102 . H1021 . 122.6 no C101 2_755 C103 . C102 . 121.0(3) yes C101 2_755 C103 . H1031 . 119.6 no C102 . C103 . H1031 . 119.3 no C105 . C104 . H1041 . 109.8 no C105 . C104 . H1042 . 110.8 no H1041 . C104 . H1042 . 109.6 no C105 . C104 . H1043 . 109.2 no H1041 . C104 . H1043 . 109.3 no H1042 . C104 . H1043 . 108.1 no C104 . C105 . C106 . 120.82(6) yes C104 . C105 . C110 . 120.82(6) yes C106 . C105 . C110 . 118.36(6) yes C105 . C106 . C107 . 120.91(6) yes C105 . C106 . H1061 . 120.3 no C107 . C106 . H1061 . 118.8 no C106 . C107 . C108 . 120.17(6) yes C106 . C107 . H1071 . 119.1 no C108 . C107 . H1071 . 120.8 no C107 . C108 . C109 . 119.48(6) yes C107 . C108 . H1081 . 120.2 no C109 . C108 . H1081 . 120.3 no C108 . C109 . C110 . 120.17(6) yes C108 . C109 . H1091 . 120.6 no C110 . C109 . H1091 . 119.2 no C109 . C110 . C105 . 120.92(6) yes C109 . C110 . H1101 . 118.8 no C105 . C110 . H1101 . 120.3 no C112 . C111 . H1111 . 107.4 no C112 . C111 . H1112 . 107.9 no H1111 . C111 . H1112 . 110.7 no C112 . C111 . H1113 . 108.6 no H1111 . C111 . H1113 . 111.8 no H1112 . C111 . H1113 . 110.2 no C111 . C112 . C113 . 120.82(6) yes C111 . C112 . C117 . 120.81(6) yes C113 . C112 . C117 . 118.37(6) yes C112 . C113 . C114 . 120.92(6) yes C112 . C113 . H1131 . 119.6 no C114 . C113 . H1131 . 119.5 no C113 . C114 . C115 . 120.17(6) yes C113 . C114 . H1141 . 119.7 no C115 . C114 . H1141 . 120.1 no C114 . C115 . C116 . 119.48(6) yes C114 . C115 . H1151 . 120.0 no C116 . C115 . H1151 . 120.6 no C115 . C116 . C117 . 120.16(6) yes C115 . C116 . H1161 . 120.3 no C117 . C116 . H1161 . 119.5 no C116 . C117 . C112 . 120.90(6) yes C116 . C117 . H1171 . 120.3 no C112 . C117 . H1171 . 118.8 no C119 . C118 . H1181 . 108.3 no C119 . C118 . H1182 . 108.1 no H1181 . C118 . H1182 . 110.6 no C119 . C118 . H1183 . 108.5 no H1181 . C118 . H1183 . 110.2 no H1182 . C118 . H1183 . 111.0 no C118 . C119 . C120 . 120.83(6) yes C118 . C119 . C124 . 120.80(6) yes C120 . C119 . C124 . 118.37(5) yes C119 . C120 . C121 . 120.89(6) yes C119 . C120 . H1201 . 119.3 no C121 . C120 . H1201 . 119.8 no C120 . C121 . C122 . 120.16(7) yes C120 . C121 . H1211 . 117.7 no C122 . C121 . H1211 . 122.1 no C121 . C122 . C123 . 119.48(7) yes C121 . C122 . H1221 . 119.1 no C123 . C122 . H1221 . 121.4 no C122 . C123 . C124 . 120.18(6) yes C122 . C123 . H1231 . 120.3 no C124 . C123 . H1231 . 119.5 no C123 . C124 . C119 . 120.92(6) yes C123 . C124 . H1241 . 119.7 no C119 . C124 . H1241 . 119.4 no C126 . C125 . H1251 . 107.6 no C126 . C125 . H1252 . 107.3 no H1251 . C125 . H1252 . 111.6 no C126 . C125 . H1253 . 107.9 no H1251 . C125 . H1253 . 110.9 no H1252 . C125 . H1253 . 111.3 no C125 . C126 . C127 . 120.82(6) yes C125 . C126 . C131 . 120.81(6) yes C127 . C126 . C131 . 118.37(6) yes C126 . C127 . C128 . 120.91(7) yes C126 . C127 . H1271 . 119.9 no C128 . C127 . H1271 . 119.2 no C127 . C128 . C129 . 120.18(6) yes C127 . C128 . H1281 . 118.8 no C129 . C128 . H1281 . 121.0 no C128 . C129 . C130 . 119.49(6) yes C128 . C129 . H1291 . 120.2 no C130 . C129 . H1291 . 120.3 no C129 . C130 . C131 . 120.16(7) yes C129 . C130 . H1301 . 121.1 no C131 . C130 . H1301 . 118.8 no C126 . C131 . C130 . 120.90(6) yes C126 . C131 . H1311 . 119.3 no C130 . C131 . H1311 . 119.7 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C36 . H361 . C36 2_666 121.9(3) 0.964 2.465 3.084(5) yes C58 . H581 . C106 2_766 123.55(16) 0.928 2.191 2.812(5) yes C106 . H1061 . C58 2_766 124.52(15) 0.946 2.166 2.812(5) yes C110 . H1101 . N2 2_666 146.38(13) 0.951 2.580 3.413(5) yes C108 . H1112 . C111 . 120.7(7) 0.716 0.959 1.461(5) yes C114 . H1141 . C125 . 125.4(3) 0.935 1.663 2.333(5) yes C117 . H1171 . C66 1_465 156.73(17) 0.923 2.385 3.253(5) yes C125 . H1211 . C120 . 135.0(6) 1.027 2.011 2.832(5) yes C125 . H1211 . C131 . 137.7(8) 1.027 1.624 2.482(5) yes #============================================================================== data_10 _database_code_depnum_ccdc_archive 'CCDC 860951' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 10-01-13 _audit_creation_method CRYSTALS_ver_12.80 _oxford_structure_analysis_title 'ox120 in P-1' _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 15.4354(8) _cell_length_b 16.6155(9) _cell_length_c 21.9618(12) _cell_angle_alpha 98.915(1) _cell_angle_beta 98.974(1) _cell_angle_gamma 93.126(1) _cell_volume 5478.4(5) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 _chemical_formula_sum 'C236 H235 Br2 Cl3 N16 O8 Zn4 ' _chemical_formula_moiety '2(C116 H117 Br N8 O2 Zn2), C H Cl3, 3(C H4 O), H2 O' _chemical_compound_source . _chemical_formula_weight 3951.13 _cell_measurement_reflns_used 62260 _cell_measurement_theta_min 1 _cell_measurement_theta_max 30 _cell_measurement_temperature 150(2) _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_min 0.01 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_max 0.02 _exptl_crystal_density_diffrn 1.198 _exptl_crystal_density_meas 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2068 _exptl_absorpt_coefficient_mu 0.893 _exptl_absorpt_process_details ; Correction applied by SADABS - note that the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by CRYSTALS. ; _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_T_max 1.00 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker SMART APEX2 CCD' _diffrn_measurement_method 'fine-slice \w scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 5 _diffrn_radiation_wavelength 0.69430 _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution Sir2000 _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_ambient_temperature 150(2) _diffrn_reflns_number 62260 _reflns_number_total 32269 _diffrn_reflns_av_R_equivalents 0.023 # Number of reflections with Friedels Law is 32269 # Theoretical number of reflections is about 33401 _diffrn_reflns_theta_min 1.216 _diffrn_reflns_theta_max 29.727 _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min -23 _reflns_limit_k_max 23 _reflns_limit_l_min 0 _reflns_limit_l_max 31 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _diffrn_special_details ; The small crystal size, large unit cell and high degree of disorder within the crystl gave rise to very weak scattering despite the use of a synchrotron radiation source. As high-angle data had negligable intensity, they were not measured. ; _refine_special_details ; Due to the low number of observed data, anisotropic atomic displacement parameters were only included in the model for the porphyrin cores There is a large number of disordered solvent in the asymmetric unit. Hydrogen atoms attached to oxygen could not be identified by examination of a difference Fourier map. Hydrogen atoms on carbon atoms were placed geometrically after each cycle. H atoms of the disordered methanol and H2O molecules could not be placed with precision. All phenyl rings were severely disordered: refinement with similarity restrains; tert-butyl groups were all refined with restrains as rotationally disordered over two positions with partial occupancies. ; _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.64 _refine_diff_density_max 4.01 _refine_ls_number_reflns 17394 _refine_ls_number_restraints 146 _refine_ls_number_parameters 1065 #_refine_ls_R_factor_ref 0.0915 _refine_ls_wR_factor_ref 0.1069 _refine_ls_goodness_of_fit_ref 1.0451 #_reflns_number_all 32215 _refine_ls_R_factor_all 0.1354 _refine_ls_wR_factor_all 0.1316 # 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 17394 _refine_ls_R_factor_gt 0.0915 _refine_ls_wR_factor_gt 0.1069 _refine_ls_shift/su_max 0.007711 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _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: 1.18 1.03 0.731 ; # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # Insert your own references if required - in alphabetical order _publ_section_references ; Data collection: APEX2, Bruker AXS Inc., Madison, USA, 2004 Data reduction (frames integration): SAINT, Bruker AXS Inc., Madison, USA, 2004 Cell refinement: SAINT, Bruker AXS Inc., Madison, USA, 2004 Absorption correction: SADABS, Bruker AXS Inc., Madison, USA, 2004 Station 9.8: R. J. Cernik, W. Clegg, C. R. A. Catlow, G. Bushnell-Wye, J. V. Flaherty, G. N. Greaves, M. Hamichi, I. Burrows, D. J. Taylor and S. J. Teat, J. Synchotron Radiation 1997, 4, 279-286; 7, 40. Synchrotron chemical crystallography: W. Clegg, J. Chem. Soc., Dalton Trans. 2000, 3223-3232. Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) J. Appl. Cryst. (27), 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Siemens Industrial Automation, Inc (1993) SMART: Area-Detector Software Package; Madison, WI. Siemens Industrial Automation, Inc (1995). SAINT: Area-Detector Integration Software.; Madison, WI. Siemens Industrial Automation, Inc (1996). SADABS: Area-Detector Absorption Correction;: Madison, WI. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.53042(3) 0.59513(3) 0.30976(2) 0.0279 1.0000 Uani . . . . . . Zn2 Zn 0.98880(4) 1.13924(4) 0.16919(3) 0.0365 1.0000 Uani . . . . . . Br1 Br 0.65580(4) 1.11299(3) 0.27049(3) 0.0482 1.0000 Uani . . . . . . Cl2 Cl 0.5017(3) 1.0311(3) -0.0350(2) 0.0822 0.5000 Uani . . . . . . Cl3 Cl 0.4531(3) 1.1534(3) -0.1118(2) 0.0804 0.5000 Uani . . . . . . Cl4 Cl 0.5466(3) 1.2036(3) 0.0201(2) 0.0848 0.5000 Uani . . . . . . N1 N 0.6305(2) 0.6468(2) 0.27704(18) 0.0293 1.0000 Uani . . . . . . N2 N 0.6062(2) 0.4951(2) 0.31429(17) 0.0279 1.0000 Uani . . . . . . N3 N 0.4506(2) 0.5522(2) 0.36360(18) 0.0297 1.0000 Uani . . . . . . N4 N 0.4797(2) 0.7107(2) 0.32644(19) 0.0300 1.0000 Uani . . . . . . N5 N 0.8581(3) 1.1015(3) 0.13339(19) 0.0361 1.0000 Uani . . . . . . N6 N 0.9920(3) 1.1985(2) 0.09437(19) 0.0344 1.0000 Uani . . . . . . N7 N 1.1054(3) 1.2024(2) 0.21361(18) 0.0309 1.0000 Uani . . . . . . N8 N 0.9713(3) 1.1032(2) 0.25219(18) 0.0324 1.0000 Uani . . . . . . C1 C 0.6369(3) 0.7268(3) 0.2736(2) 0.0298 1.0000 Uani . . . . . . C2 C 0.7155(3) 0.7508(3) 0.2513(2) 0.0323 1.0000 Uani . . . . . . C3 C 0.7596(3) 0.6830(3) 0.2413(2) 0.0336 1.0000 Uani . . . . . . C4 C 0.7060(3) 0.6164(3) 0.2585(2) 0.0313 1.0000 Uani . . . . . . C5 C 0.7296(3) 0.5382(3) 0.2638(2) 0.0290 1.0000 Uani . . . . . . C6 C 0.6817(3) 0.4808(3) 0.2899(2) 0.0298 1.0000 Uani . . . . . . C7 C 0.7066(3) 0.4003(3) 0.2979(2) 0.0355 1.0000 Uani . . . . . . C8 C 0.6469(3) 0.3664(3) 0.3278(2) 0.0359 1.0000 Uani . . . . . . C9 C 0.5836(3) 0.4269(3) 0.3381(2) 0.0298 1.0000 Uani . . . . . . C10 C 0.5110(3) 0.4170(3) 0.3689(2) 0.0302 1.0000 Uani . . . . . . C11 C 0.4488(3) 0.4746(3) 0.3785(2) 0.0299 1.0000 Uani . . . . . . C12 C 0.3692(3) 0.4587(3) 0.4034(2) 0.0352 1.0000 Uani . . . . . . C13 C 0.3239(3) 0.5251(3) 0.4018(3) 0.0366 1.0000 Uani . . . . . . C14 C 0.3755(3) 0.5842(3) 0.3779(2) 0.0359 1.0000 Uani . . . . . . C15 C 0.3514(3) 0.6640(3) 0.3702(2) 0.0336 1.0000 Uani . . . . . . C16 C 0.4033(3) 0.7231(3) 0.3497(2) 0.0333 1.0000 Uani . . . . . . C17 C 0.3860(3) 0.8087(3) 0.3537(3) 0.0367 1.0000 Uani . . . . . . C18 C 0.4540(3) 0.8460(3) 0.3332(3) 0.0364 1.0000 Uani . . . . . . C19 C 0.5112(3) 0.7851(3) 0.3155(2) 0.0303 1.0000 Uani . . . . . . C20 C 0.5878(3) 0.7925(3) 0.2895(2) 0.0298 1.0000 Uani . . . . . . C21 C 0.6372(3) 0.8654(3) 0.2750(2) 0.0299 1.0000 Uani . . . . . . C22 C 0.6211(3) 0.9467(3) 0.2802(2) 0.0327 1.0000 Uani . . . . . . C23 C 0.6815(3) 1.0016(3) 0.2623(2) 0.0362 1.0000 Uani . . . . . . C24 C 0.7560(3) 0.9782(3) 0.2393(2) 0.0344 1.0000 Uani . . . . . . C25 C 0.7723(3) 0.8950(3) 0.2345(2) 0.0360 1.0000 Uani . . . . . . C26 C 0.7147(3) 0.8387(3) 0.2514(2) 0.0339 1.0000 Uani . . . . . . C27 C 0.8219(3) 1.0353(3) 0.2207(2) 0.0354 1.0000 Uani . . . . . . C28 C 0.8026(3) 1.0555(3) 0.1610(2) 0.0372 1.0000 Uani . . . . . . C29 C 0.7201(4) 1.0337(4) 0.1190(3) 0.0466 1.0000 Uani . . . . . . C30 C 0.7265(4) 1.0661(4) 0.0665(3) 0.0472 1.0000 Uani . . . . . . C31 C 0.8140(3) 1.1066(3) 0.0748(2) 0.0388 1.0000 Uani . . . . . . C32 C 0.8469(4) 1.1470(3) 0.0312(2) 0.0373 1.0000 Uani . . . . . . C33 C 0.9304(4) 1.1886(3) 0.0404(2) 0.0368 1.0000 Uani . . . . . . C34 C 0.9675(4) 1.2260(3) -0.0066(2) 0.0421 1.0000 Uani . . . . . . C35 C 1.0493(4) 1.2562(4) 0.0184(3) 0.0450 1.0000 Uani . . . . . . C36 C 1.0654(3) 1.2390(3) 0.0822(2) 0.0366 1.0000 Uani . . . . . . C37 C 1.1443(3) 1.2630(3) 0.1249(3) 0.0412 1.0000 Uani . . . . . . C38 C 1.1615(3) 1.2467(3) 0.1859(2) 0.0343 1.0000 Uani . . . . . . C39 C 1.2415(3) 1.2732(3) 0.2301(3) 0.0398 1.0000 Uani . . . . . . C40 C 1.2333(3) 1.2450(3) 0.2842(2) 0.0353 1.0000 Uani . . . . . . C41 C 1.1472(3) 1.1995(3) 0.2729(2) 0.0301 1.0000 Uani . . . . . . C42 C 1.1139(3) 1.1590(3) 0.3169(2) 0.0316 1.0000 Uani . . . . . . C43 C 1.0322(3) 1.1147(3) 0.3069(2) 0.0309 1.0000 Uani . . . . . . C44 C 0.9956(3) 1.0758(3) 0.3532(2) 0.0334 1.0000 Uani . . . . . . C45 C 0.9150(3) 1.0408(3) 0.3260(2) 0.0349 1.0000 Uani . . . . . . C46 C 0.8997(3) 1.0579(3) 0.2628(2) 0.0311 1.0000 Uani . . . . . . C47 C 0.2655(3) 0.6894(3) 0.3872(3) 0.0355 1.0000 Uani . . . . . . C48 C 0.2029(3) 0.7142(3) 0.3420(3) 0.0375 1.0000 Uani . . . . . . C49 C 0.1246(3) 0.7435(3) 0.3565(3) 0.0362 1.0000 Uani . . . . . . C50 C 0.1083(3) 0.7441(3) 0.4176(3) 0.0378 1.0000 Uani . . . . . . C51 C 0.1675(3) 0.7194(3) 0.4637(3) 0.0370 1.0000 Uani . . . . . . C52 C 0.2474(3) 0.6923(3) 0.4473(3) 0.0356 1.0000 Uani . . . . . . C53 C 0.8138(3) 0.5147(3) 0.2435(2) 0.0318 1.0000 Uani . . . . . . C54 C 0.8265(4) 0.5179(3) 0.1816(2) 0.0419 1.0000 Uani . . . . . . C55 C 0.9071(4) 0.4989(4) 0.1637(3) 0.0501 1.0000 Uani . . . . . . C56 C 0.9727(4) 0.4781(4) 0.2065(3) 0.0520 1.0000 Uani . . . . . . C57 C 0.9628(3) 0.4741(3) 0.2678(3) 0.0419 1.0000 Uani . . . . . . C58 C 0.8812(3) 0.4936(3) 0.2853(2) 0.0342 1.0000 Uani . . . . . . C59 C 0.7886(4) 1.1458(3) -0.0303(2) 0.0406 1.0000 Uani . . . . . . C60 C 0.7619(5) 1.2190(3) -0.0471(3) 0.0511 1.0000 Uani . . . . . . C61 C 0.7110(6) 1.2201(4) -0.1051(3) 0.0625 1.0000 Uani . . . . . . C62 C 0.6867(5) 1.1454(4) -0.1451(3) 0.0587 1.0000 Uani . . . . . . C63 C 0.7120(4) 1.0725(4) -0.1297(2) 0.0440 1.0000 Uani . . . . . . C64 C 0.7645(4) 1.0739(3) -0.0719(3) 0.0418 1.0000 Uani . . . . . . C65 C 1.1674(3) 1.1654(3) 0.3814(2) 0.0300 1.0000 Uani . . . . . . C66 C 1.1794(3) 1.2403(3) 0.4218(2) 0.0297 1.0000 Uani . . . . . . C67 C 1.2215(3) 1.2466(3) 0.4833(2) 0.0308 1.0000 Uani . . . . . . C68 C 1.2517(3) 1.1764(3) 0.5036(2) 0.0367 1.0000 Uani . . . . . . C69 C 1.2406(4) 1.1002(3) 0.4649(3) 0.0438 1.0000 Uani . . . . . . C70 C 1.1986(3) 1.0961(3) 0.4033(2) 0.0370 1.0000 Uani . . . . . . C71 C 0.4991(3) 0.3382(3) 0.3923(2) 0.0316 1.0000 Uani . . . . . . C72 C 0.4732(4) 0.2652(3) 0.3506(3) 0.0463 1.0000 Uani . . . . . . C73 C 0.4654(5) 0.1919(4) 0.3748(4) 0.0618 1.0000 Uani . . . . . . C74 C 0.4827(5) 0.1912(4) 0.4377(4) 0.0604 1.0000 Uani . . . . . . C75 C 0.5087(4) 0.2628(4) 0.4787(3) 0.0521 1.0000 Uani . . . . . . C76 C 0.5166(4) 0.3366(3) 0.4566(2) 0.0392 1.0000 Uani . . . . . . C77 C 1.2149(6) 1.3152(6) 0.1029(6) 0.1095 1.0000 Uani D U . . . . C78 C 1.1982(6) 1.3916(6) 0.0909(6) 0.1122 1.0000 Uani D U . . . . C79 C 1.2563(6) 1.4356(5) 0.0655(6) 0.1139 1.0000 Uani D U . . . . C80 C 1.3333(6) 1.4052(6) 0.0552(6) 0.1148 1.0000 Uani D U . . . . C81 C 1.3475(6) 1.3274(6) 0.0624(6) 0.1144 1.0000 Uani D U . . . . C82 C 1.2889(6) 1.2827(5) 0.0872(6) 0.1126 1.0000 Uani D U . . . . C101 C 0.1502(3) 0.7177(3) 0.5304(2) 0.0456(9) 1.0000 Uiso D U . . . . C102 C 0.0602(3) 0.7473(4) 0.5398(3) 0.0518(12) 1.0000 Uiso D U . . . . C103 C 0.1541(4) 0.6299(3) 0.5438(3) 0.0467(11) 1.0000 Uiso D U . . . . C104 C 0.2213(4) 0.7730(3) 0.5770(3) 0.0517(12) 1.0000 Uiso D U . . . . C105 C 0.0593(3) 0.7740(3) 0.3073(2) 0.0487(10) 1.0000 Uiso D U . . . . C111 C 0.9206(4) 0.5024(3) 0.0961(3) 0.0609(11) 1.0000 Uiso D U . . . . C118 C 1.0343(4) 0.4470(3) 0.3147(3) 0.0655(12) 1.0000 Uiso D U . . . . C119 C 1.0471(5) 0.5046(4) 0.3772(3) 0.0638(14) 1.0000 Uiso D U . . . . C120 C 1.0033(5) 0.3612(4) 0.3240(4) 0.0716(15) 1.0000 Uiso D U . . . . C121 C 1.1226(4) 0.4426(5) 0.2918(4) 0.0730(15) 1.0000 Uiso D U . . . . C122 C 1.2685(4) 1.0237(4) 0.4924(3) 0.0728(14) 1.0000 Uiso D U . . . . C129 C 1.2320(2) 1.3273(2) 0.52993(19) 0.0379(8) 1.0000 Uiso D U . . . . C130 C 1.1901(3) 1.3970(3) 0.5011(2) 0.0399(9) 1.0000 Uiso D U . . . . C131 C 1.1880(3) 1.3149(3) 0.5860(2) 0.0450(10) 1.0000 Uiso D U . . . . C132 C 1.3302(3) 1.3517(3) 0.5527(2) 0.0388(9) 1.0000 Uiso D U . . . . C133 C 0.6828(4) 0.9928(4) -0.1775(3) 0.0744(13) 1.0000 Uiso D U . . . . C134 C 0.5826(4) 0.9864(5) -0.1959(4) 0.0806(17) 1.0000 Uiso D U . . . . C135 C 0.7243(5) 0.9963(6) -0.2361(4) 0.0812(17) 1.0000 Uiso D U . . . . C136 C 0.7100(5) 0.9170(5) -0.1504(4) 0.0752(16) 1.0000 Uiso D U . . . . C137 C 0.6938(6) 1.3040(5) -0.1243(4) 0.111(2) 1.0000 Uiso D U . . . . C501 C -0.0201(4) 0.8087(4) 0.3330(3) 0.0545(12) 1.0000 Uiso D U . . . . C502 C 0.0243(4) 0.7019(3) 0.2555(3) 0.0548(12) 1.0000 Uiso D U . . . . C503 C 0.1063(4) 0.8402(3) 0.2804(3) 0.0560(12) 1.0000 Uiso D U . . . . C601 C 0.8388(6) 0.5357(7) 0.0613(6) 0.0636(19) 0.5000 Uiso D U . 1 1 . C602 C 0.9055(8) 0.5843(5) 0.0757(6) 0.0618(19) 0.5000 Uiso D U . 1 2 . C603 C 0.9994(6) 0.5616(6) 0.0943(6) 0.0599(19) 0.5000 Uiso D U . 1 1 . C604 C 1.0171(5) 0.4835(7) 0.0945(6) 0.0602(19) 0.5000 Uiso D U . 1 2 . C605 C 0.9304(8) 0.4187(5) 0.0595(6) 0.0596(19) 0.5000 Uiso D U . 1 1 . C606 C 0.8613(7) 0.4329(6) 0.0533(6) 0.0608(19) 0.5000 Uiso D U . 1 2 . C701 C 0.6512(7) 1.3528(7) -0.0733(5) 0.110(2) 1.0000 Uiso D U . . . . C702 C 0.7814(6) 1.3498(8) -0.1273(5) 0.114(2) 1.0000 Uiso D U . . . . C703 C 0.6346(7) 1.2970(8) -0.1879(4) 0.117(2) 1.0000 Uiso D U . . . . C801 C 1.1870(7) 0.9637(8) 0.4826(6) 0.077(2) 0.5000 Uiso D U . 1 1 . C802 C 1.2422(9) 0.9428(6) 0.4487(6) 0.071(2) 0.5000 Uiso D U . 1 2 . C803 C 1.3322(8) 0.9889(9) 0.4499(6) 0.078(2) 0.5000 Uiso D U . 1 1 . C804 C 1.3676(5) 1.0304(9) 0.5163(6) 0.074(2) 0.5000 Uiso D U . 1 2 . C805 C 1.3132(8) 1.0350(10) 0.5604(4) 0.076(2) 0.5000 Uiso D U . 1 1 . C806 C 1.2214(8) 1.0228(9) 0.5490(5) 0.072(2) 0.5000 Uiso D U . 1 2 . C901 C 1.0261(7) 0.9528(7) 0.1423(5) 0.091(3) 1.0000 Uiso . . . . . . C902 C 0.3802(6) 0.4749(6) 0.2238(4) 0.078(2) 1.0000 Uiso . . . . . . C903 C 0.5762(13) 0.3194(12) 0.1392(9) 0.088(5) 0.5000 Uiso D . . . . 3 C904 C 0.7160(11) 0.2976(13) 0.1342(9) 0.086(5) 0.5000 Uiso D . . . . 3 C905 C 0.5770(13) 0.5200(12) 0.0939(8) 0.082(5) 0.5000 Uiso D . . . . 3 C906 C 0.5311(10) 1.1297(9) -0.0509(7) 0.059(3) 0.5000 Uiso . . . . . . O907 O 0.8125(7) 0.2949(7) 0.1734(5) 0.074(3) 0.5000 Uiso D . . . . 1 O908 O 0.5346(7) 0.2618(6) 0.1723(5) 0.065(2) 0.5000 Uiso D . . . . 1 O1 O 1.0405(3) 1.0297(3) 0.1233(2) 0.0489(9) 1.0000 Uiso . . . . . 1 O2 O 0.4508(3) 0.5381(3) 0.2230(2) 0.0506(9) 1.0000 Uiso . . . . . 1 O4 O 0.5451(6) 0.4748(6) 0.1381(4) 0.058(2) 0.5000 Uiso D . . . . 1 O7 O 0.9471(10) 0.9568(9) 0.0045(7) 0.094(4) 0.5000 Uiso . . . . . 2 H31 H 0.8132 0.6788 0.2260 0.0514 1.0000 Uiso . . . . . . H71 H 0.7559 0.3765 0.2849 0.0532 1.0000 Uiso . . . . . . H81 H 0.6466 0.3144 0.3398 0.0544 1.0000 Uiso . . . . . . H121 H 0.3527 0.4112 0.4173 0.0536 1.0000 Uiso . . . . . . H131 H 0.2695 0.5325 0.4139 0.0564 1.0000 Uiso . . . . . . H171 H 0.3383 0.8327 0.3680 0.0562 1.0000 Uiso . . . . . . H181 H 0.4627 0.9014 0.3308 0.0532 1.0000 Uiso . . . . . . H221 H 0.5711 0.9651 0.2951 0.0483 1.0000 Uiso . . . . . . H251 H 0.8229 0.8765 0.2191 0.0532 1.0000 Uiso . . . . . . H291 H 0.6707 1.0032 0.1268 0.0664 1.0000 Uiso . . . . . . H301 H 0.6829 1.0622 0.0316 0.0662 1.0000 Uiso . . . . . . H341 H 0.9388 1.2289 -0.0466 0.0629 1.0000 Uiso . . . . . . H351 H 1.0894 1.2829 -0.0008 0.0693 1.0000 Uiso . . . . . . H391 H 1.2890 1.3043 0.2226 0.0584 1.0000 Uiso . . . . . . H401 H 1.2745 1.2532 0.3209 0.0499 1.0000 Uiso . . . . . . H441 H 1.0225 1.0754 0.3942 0.0491 1.0000 Uiso . . . . . . H451 H 0.8763 1.0108 0.3443 0.0510 1.0000 Uiso . . . . . . H481 H 0.2128 0.7102 0.3009 0.0571 1.0000 Uiso . . . . . . H501 H 0.0542 0.7620 0.4278 0.0564 1.0000 Uiso . . . . . . H521 H 0.2900 0.6768 0.4779 0.0542 1.0000 Uiso . . . . . . H541 H 0.7810 0.5329 0.1528 0.0633 1.0000 Uiso . . . . . . H561 H 1.0265 0.4654 0.1951 0.0733 1.0000 Uiso . . . . . . H581 H 0.8732 0.4929 0.3268 0.0510 1.0000 Uiso . . . . . . H601 H 0.7794 1.2682 -0.0188 0.0725 1.0000 Uiso . . . . . . H621 H 0.6511 1.1459 -0.1843 0.0811 1.0000 Uiso . . . . . . H641 H 0.7843 1.0248 -0.0609 0.0604 1.0000 Uiso . . . . . . H661 H 1.1583 1.2869 0.4069 0.0434 1.0000 Uiso . . . . . . H681 H 1.2803 1.1793 0.5447 0.0521 1.0000 Uiso . . . . . . H701 H 1.1926 1.0457 0.3758 0.0515 1.0000 Uiso . . . . . . H721 H 0.4615 0.2652 0.3075 0.0671 1.0000 Uiso . . . . . . H731 H 0.4477 0.1427 0.3468 0.0904 1.0000 Uiso . . . . . . H741 H 0.4769 0.1422 0.4528 0.0893 1.0000 Uiso . . . . . . H751 H 0.5223 0.2619 0.5216 0.0813 1.0000 Uiso . . . . . . H761 H 0.5345 0.3857 0.4849 0.0596 1.0000 Uiso . . . . . . H781 H 1.1463 1.4151 0.1016 0.1680 1.0000 Uiso . . . . . . H791 H 1.2429 1.4879 0.0546 0.1702 1.0000 Uiso . . . . . . H801 H 1.3770 1.4381 0.0425 0.1710 1.0000 Uiso . . . . . . H811 H 1.3968 1.3033 0.0476 0.1712 1.0000 Uiso . . . . . . H821 H 1.3000 1.2281 0.0939 0.1693 1.0000 Uiso . . . . . . H1021 H 0.0537 0.7500 0.5835 0.0954 1.0000 Uiso . . . . . . H1022 H 0.0544 0.8008 0.5295 0.0951 1.0000 Uiso . . . . . . H1023 H 0.0151 0.7095 0.5140 0.0949 1.0000 Uiso . . . . . . H1031 H 0.1523 0.6303 0.5875 0.0860 1.0000 Uiso . . . . . . H1032 H 0.2088 0.6092 0.5346 0.0861 1.0000 Uiso . . . . . . H1033 H 0.1057 0.5962 0.5196 0.0860 1.0000 Uiso . . . . . . H1041 H 0.2115 0.7728 0.6189 0.0938 1.0000 Uiso . . . . . . H1042 H 0.2212 0.8288 0.5692 0.0942 1.0000 Uiso . . . . . . H1043 H 0.2795 0.7548 0.5740 0.0941 1.0000 Uiso . . . . . . H1191 H 1.0923 0.4870 0.4067 0.1162 1.0000 Uiso . . . . . . H1192 H 1.0641 0.5591 0.3727 0.1162 1.0000 Uiso . . . . . . H1193 H 0.9931 0.5032 0.3951 0.1162 1.0000 Uiso . . . . . . H1201 H 1.0480 0.3402 0.3520 0.1291 1.0000 Uiso . . . . . . H1202 H 0.9937 0.3245 0.2841 0.1291 1.0000 Uiso . . . . . . H1203 H 0.9499 0.3616 0.3409 0.1291 1.0000 Uiso . . . . . . H1211 H 1.1673 0.4314 0.3250 0.1312 1.0000 Uiso . . . . . . H1212 H 1.1374 0.4947 0.2787 0.1308 1.0000 Uiso . . . . . . H1213 H 1.1173 0.3987 0.2560 0.1311 1.0000 Uiso . . . . . . H1301 H 1.1952 1.4445 0.5335 0.0728 1.0000 Uiso . . . . . . H1302 H 1.2200 1.4088 0.4680 0.0733 1.0000 Uiso . . . . . . H1303 H 1.1292 1.3823 0.4842 0.0730 1.0000 Uiso . . . . . . H1311 H 1.2006 1.3643 0.6161 0.0820 1.0000 Uiso . . . . . . H1312 H 1.2110 1.2696 0.6049 0.0823 1.0000 Uiso . . . . . . H1313 H 1.1253 1.3051 0.5727 0.0824 1.0000 Uiso . . . . . . H1321 H 1.3375 1.4037 0.5795 0.0715 1.0000 Uiso . . . . . . H1322 H 1.3586 1.3578 0.5175 0.0712 1.0000 Uiso . . . . . . H1323 H 1.3587 1.3121 0.5747 0.0710 1.0000 Uiso . . . . . . H1341 H 0.5634 0.9376 -0.2267 0.1431 1.0000 Uiso . . . . . . H1342 H 0.5650 1.0338 -0.2144 0.1430 1.0000 Uiso . . . . . . H1343 H 0.5544 0.9839 -0.1592 0.1428 1.0000 Uiso . . . . . . H1351 H 0.6959 0.9531 -0.2696 0.1453 1.0000 Uiso . . . . . . H1352 H 0.7164 1.0484 -0.2506 0.1450 1.0000 Uiso . . . . . . H1353 H 0.7869 0.9882 -0.2275 0.1449 1.0000 Uiso . . . . . . H1361 H 0.6902 0.8680 -0.1806 0.1353 1.0000 Uiso . . . . . . H1362 H 0.7731 0.9206 -0.1397 0.1349 1.0000 Uiso . . . . . . H1363 H 0.6846 0.9145 -0.1129 0.1348 1.0000 Uiso . . . . . . H5011 H -0.0555 0.8325 0.3013 0.0992 1.0000 Uiso . . . . . . H5012 H -0.0011 0.8509 0.3696 0.0989 1.0000 Uiso . . . . . . H5013 H -0.0561 0.7659 0.3443 0.0992 1.0000 Uiso . . . . . . H5021 H -0.0188 0.7191 0.2243 0.0990 1.0000 Uiso . . . . . . H5022 H -0.0028 0.6579 0.2728 0.0990 1.0000 Uiso . . . . . . H5023 H 0.0729 0.6814 0.2368 0.0993 1.0000 Uiso . . . . . . H5031 H 0.0629 0.8680 0.2557 0.1013 1.0000 Uiso . . . . . . H5032 H 0.1388 0.8797 0.3141 0.1011 1.0000 Uiso . . . . . . H5033 H 0.1465 0.8160 0.2543 0.1011 1.0000 Uiso . . . . . . H7011 H 0.6324 1.4037 -0.0865 0.1983 1.0000 Uiso . . . . . . H7012 H 0.6939 1.3677 -0.0357 0.1981 1.0000 Uiso . . . . . . H7013 H 0.6012 1.3225 -0.0641 0.1980 1.0000 Uiso . . . . . . H7021 H 0.7701 1.4012 -0.1400 0.2041 1.0000 Uiso . . . . . . H7022 H 0.8190 1.3553 -0.0874 0.2040 1.0000 Uiso . . . . . . H7023 H 0.8089 1.3162 -0.1599 0.2042 1.0000 Uiso . . . . . . H7031 H 0.6237 1.3529 -0.1977 0.2089 1.0000 Uiso . . . . . . H7032 H 0.6617 1.2651 -0.2203 0.2090 1.0000 Uiso . . . . . . H7033 H 0.5752 1.2671 -0.1844 0.2089 1.0000 Uiso . . . . . . H9061 H 0.5878 1.1276 -0.0658 0.0870 0.5000 Uiso . . . . . . H9021 H 0.3490 0.4543 0.1806 0.0952 1.0000 Uiso . . . . . . H9022 H 0.3370 0.4995 0.2499 0.0952 1.0000 Uiso . . . . . . H9023 H 0.4058 0.4288 0.2429 0.0952 1.0000 Uiso . . . . . . H9011 H 1.0538 0.9099 0.1161 0.1079 1.0000 Uiso . . . . . . H9012 H 1.0516 0.9560 0.1871 0.1079 1.0000 Uiso . . . . . . H9013 H 0.9608 0.9374 0.1362 0.1079 1.0000 Uiso . . . . . . H6011 H 0.8466 0.5387 0.0170 0.0773 0.5000 Uiso . . . 1 1 . H6012 H 0.8316 0.5926 0.0827 0.0773 0.5000 Uiso . . . 1 1 . H6013 H 0.7848 0.4999 0.0609 0.0773 0.5000 Uiso . . . 1 1 . H6031 H 1.0071 0.5618 0.0496 0.0739 0.5000 Uiso . . . 1 1 . H6032 H 1.0544 0.5422 0.1170 0.0739 0.5000 Uiso . . . 1 1 . H6033 H 0.9907 0.6174 0.1143 0.0739 0.5000 Uiso . . . 1 1 . H6051 H 0.9382 0.4239 0.0157 0.0720 0.5000 Uiso . . . 1 1 . H6052 H 0.9819 0.3940 0.0802 0.0720 0.5000 Uiso . . . 1 1 . H6053 H 0.8755 0.3816 0.0573 0.0720 0.5000 Uiso . . . 1 1 . H6041 H 1.0311 0.4845 0.0518 0.0735 0.5000 Uiso . . . 1 2 . H6042 H 1.0571 0.5258 0.1254 0.0735 0.5000 Uiso . . . 1 2 . H6043 H 1.0265 0.4284 0.1062 0.0735 0.5000 Uiso . . . 1 2 . H6021 H 0.9148 0.5817 0.0309 0.0757 0.5000 Uiso . . . 1 2 . H6022 H 0.9469 0.6280 0.1027 0.0757 0.5000 Uiso . . . 1 2 . H6023 H 0.8431 0.5978 0.0779 0.0757 0.5000 Uiso . . . 1 2 . H6061 H 0.8688 0.4332 0.0085 0.0739 0.5000 Uiso . . . 1 2 . H6062 H 0.8779 0.3790 0.0648 0.0739 0.5000 Uiso . . . 1 2 . H6063 H 0.7983 0.4393 0.0570 0.0739 0.5000 Uiso . . . 1 2 . H8011 H 1.2019 0.9128 0.4986 0.0938 0.5000 Uiso . . . 1 1 . H8012 H 1.1392 0.9889 0.5024 0.0938 0.5000 Uiso . . . 1 1 . H8013 H 1.1639 0.9483 0.4353 0.0938 0.5000 Uiso . . . 1 1 . H8031 H 1.3558 0.9394 0.4634 0.0961 0.5000 Uiso . . . 1 1 . H8032 H 1.3833 1.0320 0.4531 0.0961 0.5000 Uiso . . . 1 1 . H8033 H 1.3022 0.9770 0.4055 0.0961 0.5000 Uiso . . . 1 1 . H8051 H 1.3255 0.9795 0.5718 0.0931 0.5000 Uiso . . . 1 1 . H8052 H 1.3674 1.0705 0.5675 0.0931 0.5000 Uiso . . . 1 1 . H8053 H 1.2709 1.0593 0.5882 0.0931 0.5000 Uiso . . . 1 1 . H8021 H 1.2624 0.8966 0.4702 0.0875 0.5000 Uiso . . . 1 2 . H8022 H 1.2701 0.9419 0.4102 0.0875 0.5000 Uiso . . . 1 2 . H8023 H 1.1766 0.9351 0.4358 0.0875 0.5000 Uiso . . . 1 2 . H8041 H 1.3841 0.9809 0.5341 0.0913 0.5000 Uiso . . . 1 2 . H8042 H 1.3835 1.0802 0.5497 0.0913 0.5000 Uiso . . . 1 2 . H8043 H 1.4002 1.0365 0.4812 0.0913 0.5000 Uiso . . . 1 2 . H8061 H 1.2359 0.9743 0.5690 0.0890 0.5000 Uiso . . . 1 2 . H8062 H 1.2394 1.0740 0.5800 0.0890 0.5000 Uiso . . . 1 2 . H8063 H 1.1555 1.0200 0.5348 0.0890 0.5000 Uiso . . . 1 2 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0252(2) 0.0307(3) 0.0304(3) 0.0111(2) 0.00724(19) 0.00069(18) Zn2 0.0370(3) 0.0403(3) 0.0312(3) 0.0137(2) -0.0008(2) -0.0106(2) Br1 0.0408(3) 0.0333(3) 0.0722(4) 0.0170(2) 0.0082(2) -0.0022(2) Cl2 0.061(2) 0.092(3) 0.091(3) 0.030(2) -0.0055(19) -0.0200(19) Cl3 0.079(3) 0.095(3) 0.062(2) 0.015(2) -0.0039(18) -0.002(2) Cl4 0.069(2) 0.080(3) 0.102(3) -0.011(2) 0.028(2) 0.015(2) N1 0.0266(17) 0.0346(19) 0.0292(18) 0.0117(15) 0.0070(14) -0.0010(14) N2 0.0270(17) 0.0314(18) 0.0273(17) 0.0062(14) 0.0100(14) 0.0018(14) N3 0.0223(16) 0.0345(19) 0.035(2) 0.0137(16) 0.0068(14) 0.0018(14) N4 0.0230(16) 0.0331(19) 0.037(2) 0.0160(16) 0.0034(14) 0.0005(14) N5 0.035(2) 0.039(2) 0.034(2) 0.0161(17) -0.0013(16) -0.0088(16) N6 0.038(2) 0.035(2) 0.032(2) 0.0107(16) 0.0063(16) -0.0009(16) N7 0.0318(18) 0.0297(18) 0.0307(19) 0.0073(15) 0.0033(15) -0.0038(14) N8 0.0297(18) 0.0352(19) 0.0306(19) 0.0105(15) -0.0016(14) -0.0074(15) C1 0.029(2) 0.033(2) 0.030(2) 0.0120(17) 0.0071(16) -0.0009(16) C2 0.032(2) 0.037(2) 0.030(2) 0.0104(18) 0.0080(17) -0.0040(18) C3 0.034(2) 0.039(2) 0.031(2) 0.0114(19) 0.0101(17) -0.0026(18) C4 0.030(2) 0.040(2) 0.026(2) 0.0066(18) 0.0100(16) -0.0012(18) C5 0.031(2) 0.033(2) 0.024(2) 0.0034(16) 0.0094(16) -0.0011(16) C6 0.031(2) 0.032(2) 0.027(2) 0.0036(17) 0.0089(16) -0.0005(17) C7 0.035(2) 0.032(2) 0.042(3) 0.0077(19) 0.0135(19) 0.0018(18) C8 0.033(2) 0.035(2) 0.043(3) 0.013(2) 0.0117(19) 0.0015(18) C9 0.033(2) 0.031(2) 0.027(2) 0.0073(17) 0.0080(16) -0.0009(16) C10 0.029(2) 0.032(2) 0.032(2) 0.0117(17) 0.0061(16) 0.0004(16) C11 0.0253(19) 0.034(2) 0.035(2) 0.0142(18) 0.0093(16) 0.0023(16) C12 0.030(2) 0.037(2) 0.044(3) 0.018(2) 0.0116(19) -0.0005(18) C13 0.029(2) 0.039(2) 0.047(3) 0.017(2) 0.0141(19) 0.0038(18) C14 0.026(2) 0.042(3) 0.042(3) 0.019(2) 0.0040(18) -0.0034(18) C15 0.025(2) 0.038(2) 0.043(3) 0.014(2) 0.0098(18) 0.0053(17) C16 0.027(2) 0.037(2) 0.040(2) 0.0158(19) 0.0081(18) 0.0019(17) C17 0.030(2) 0.038(2) 0.048(3) 0.015(2) 0.0130(19) 0.0075(18) C18 0.030(2) 0.034(2) 0.046(3) 0.013(2) 0.0042(19) 0.0001(18) C19 0.027(2) 0.035(2) 0.030(2) 0.0115(17) 0.0017(16) 0.0024(16) C20 0.028(2) 0.032(2) 0.031(2) 0.0128(17) 0.0048(16) -0.0022(16) C21 0.027(2) 0.034(2) 0.030(2) 0.0118(17) 0.0041(16) -0.0003(16) C22 0.026(2) 0.033(2) 0.039(2) 0.0116(18) 0.0023(17) -0.0018(17) C23 0.031(2) 0.035(2) 0.043(3) 0.016(2) -0.0007(19) -0.0044(18) C24 0.027(2) 0.041(2) 0.036(2) 0.017(2) -0.0018(17) -0.0067(18) C25 0.029(2) 0.040(2) 0.041(3) 0.020(2) 0.0031(18) -0.0055(18) C26 0.030(2) 0.037(2) 0.036(2) 0.0129(19) 0.0026(17) -0.0045(18) C27 0.031(2) 0.037(2) 0.038(2) 0.0158(19) -0.0015(18) -0.0052(18) C28 0.031(2) 0.039(2) 0.040(3) 0.015(2) -0.0042(18) -0.0108(18) C29 0.037(3) 0.052(3) 0.049(3) 0.023(3) -0.007(2) -0.012(2) C30 0.045(3) 0.048(3) 0.042(3) 0.015(2) -0.010(2) -0.016(2) C31 0.042(3) 0.040(2) 0.033(2) 0.015(2) -0.0074(19) -0.006(2) C32 0.046(3) 0.031(2) 0.033(2) 0.0085(18) -0.0022(19) -0.0003(19) C33 0.050(3) 0.031(2) 0.030(2) 0.0099(18) 0.0030(19) 0.002(2) C34 0.051(3) 0.047(3) 0.033(2) 0.015(2) 0.012(2) 0.003(2) C35 0.053(3) 0.048(3) 0.041(3) 0.022(2) 0.015(2) 0.004(2) C36 0.037(2) 0.036(2) 0.041(3) 0.016(2) 0.012(2) 0.0018(19) C37 0.034(2) 0.044(3) 0.052(3) 0.021(2) 0.012(2) 0.002(2) C38 0.029(2) 0.030(2) 0.045(3) 0.0102(19) 0.0088(18) -0.0026(17) C39 0.030(2) 0.040(3) 0.050(3) 0.014(2) 0.004(2) -0.0034(19) C40 0.027(2) 0.032(2) 0.044(3) -0.0004(19) 0.0053(18) -0.0031(17) C41 0.029(2) 0.0257(19) 0.032(2) 0.0002(16) 0.0021(16) -0.0018(16) C42 0.033(2) 0.031(2) 0.029(2) 0.0040(17) 0.0001(17) -0.0008(17) C43 0.029(2) 0.036(2) 0.027(2) 0.0081(17) 0.0020(16) -0.0002(17) C44 0.033(2) 0.041(2) 0.027(2) 0.0101(18) 0.0043(17) 0.0019(18) C45 0.034(2) 0.041(2) 0.032(2) 0.0181(19) 0.0018(17) -0.0039(18) C46 0.030(2) 0.034(2) 0.031(2) 0.0126(18) 0.0040(17) -0.0029(17) C47 0.0229(19) 0.033(2) 0.054(3) 0.018(2) 0.0069(19) 0.0012(16) C48 0.027(2) 0.037(2) 0.051(3) 0.017(2) 0.0075(19) 0.0000(18) C49 0.028(2) 0.029(2) 0.052(3) 0.010(2) 0.0054(19) -0.0003(17) C50 0.028(2) 0.033(2) 0.054(3) 0.010(2) 0.010(2) 0.0025(18) C51 0.033(2) 0.029(2) 0.051(3) 0.011(2) 0.008(2) 0.0000(18) C52 0.026(2) 0.033(2) 0.050(3) 0.014(2) 0.0085(19) 0.0018(17) C53 0.035(2) 0.033(2) 0.030(2) 0.0023(17) 0.0164(17) -0.0016(17) C54 0.049(3) 0.043(3) 0.035(2) 0.003(2) 0.018(2) -0.011(2) C55 0.059(4) 0.047(3) 0.042(3) -0.014(2) 0.033(3) -0.022(3) C56 0.043(3) 0.046(3) 0.065(4) -0.019(3) 0.036(3) -0.013(2) C57 0.032(2) 0.037(2) 0.055(3) -0.009(2) 0.020(2) -0.0020(19) C58 0.032(2) 0.036(2) 0.037(2) 0.0033(19) 0.0167(18) 0.0026(18) C59 0.053(3) 0.037(2) 0.029(2) 0.0101(19) -0.003(2) 0.002(2) C60 0.077(4) 0.034(3) 0.036(3) 0.006(2) -0.009(3) 0.007(3) C61 0.096(5) 0.038(3) 0.046(3) 0.007(2) -0.013(3) 0.014(3) C62 0.084(5) 0.045(3) 0.037(3) 0.001(2) -0.017(3) 0.010(3) C63 0.048(3) 0.046(3) 0.032(2) -0.002(2) -0.002(2) 0.006(2) C64 0.044(3) 0.040(3) 0.039(3) 0.009(2) -0.001(2) 0.005(2) C65 0.028(2) 0.032(2) 0.027(2) 0.0009(17) 0.0001(16) 0.0006(16) C66 0.028(2) 0.032(2) 0.030(2) 0.0073(17) 0.0032(16) -0.0011(16) C67 0.031(2) 0.033(2) 0.027(2) 0.0037(17) 0.0048(16) -0.0036(17) C68 0.040(2) 0.033(2) 0.034(2) 0.0047(18) -0.0047(19) -0.0036(19) C69 0.048(3) 0.030(2) 0.047(3) 0.006(2) -0.011(2) -0.001(2) C70 0.042(3) 0.027(2) 0.036(2) -0.0019(18) -0.002(2) 0.0013(19) C71 0.027(2) 0.033(2) 0.037(2) 0.0114(18) 0.0090(17) 0.0014(16) C72 0.046(3) 0.037(3) 0.054(3) 0.009(2) 0.006(2) -0.008(2) C73 0.071(4) 0.033(3) 0.082(5) 0.013(3) 0.017(4) -0.011(3) C74 0.066(4) 0.041(3) 0.084(5) 0.034(3) 0.020(3) 0.001(3) C75 0.051(3) 0.057(3) 0.058(4) 0.032(3) 0.015(3) 0.004(3) C76 0.042(3) 0.041(3) 0.038(3) 0.015(2) 0.010(2) 0.003(2) C77 0.085(3) 0.132(4) 0.124(4) 0.057(4) 0.032(3) -0.022(3) C78 0.089(3) 0.132(4) 0.127(4) 0.056(4) 0.029(3) -0.022(3) C79 0.090(3) 0.134(4) 0.128(4) 0.055(4) 0.030(3) -0.023(3) C80 0.090(3) 0.135(4) 0.129(4) 0.053(4) 0.030(3) -0.022(3) C81 0.089(3) 0.135(4) 0.130(4) 0.053(4) 0.032(3) -0.021(3) C82 0.088(3) 0.134(4) 0.128(4) 0.054(4) 0.033(3) -0.020(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.1459(3) 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 . N1 . 2.008(3) yes Zn1 . N2 . 2.090(4) yes Zn1 . N3 . 2.011(4) yes Zn1 . N4 . 2.115(4) yes Zn1 . O2 . 2.151(4) yes Zn2 . N5 . 2.072(4) yes Zn2 . N6 . 2.048(4) yes Zn2 . N7 . 2.055(4) yes Zn2 . N8 . 2.057(4) yes Zn2 . O1 . 2.193(4) yes Br1 . C23 . 1.900(5) yes Cl2 . Cl2 2_675 1.988(9) yes Cl2 . C906 . 1.776(15) yes Cl3 . C906 . 1.763(15) yes Cl4 . C906 . 1.804(15) yes N1 . C1 . 1.343(6) yes N1 . C4 . 1.388(6) yes N2 . C6 . 1.373(6) yes N2 . C9 . 1.370(5) yes N3 . C11 . 1.379(6) yes N3 . C14 . 1.362(6) yes N4 . C16 . 1.369(6) yes N4 . C19 . 1.373(6) yes N5 . C28 . 1.386(6) yes N5 . C31 . 1.376(6) yes N6 . C33 . 1.381(6) yes N6 . C36 . 1.370(6) yes N7 . C38 . 1.376(6) yes N7 . C41 . 1.369(6) yes N8 . C43 . 1.387(6) yes N8 . C46 . 1.373(5) yes C1 . C2 . 1.437(6) yes C1 . C20 . 1.392(7) yes C2 . C3 . 1.355(7) yes C2 . C26 . 1.460(7) yes C3 . C4 . 1.477(6) yes C3 . H31 . 0.942 no C4 . C5 . 1.385(7) yes C5 . C6 . 1.418(6) yes C5 . C53 . 1.490(6) yes C6 . C7 . 1.441(7) yes C7 . C8 . 1.358(6) yes C7 . H71 . 0.940 no C8 . C9 . 1.456(7) yes C8 . H81 . 0.942 no C9 . C10 . 1.410(6) yes C10 . C11 . 1.409(7) yes C10 . C71 . 1.492(6) yes C11 . C12 . 1.448(6) yes C12 . C13 . 1.339(7) yes C12 . H121 . 0.926 no C13 . C14 . 1.442(6) yes C13 . H131 . 0.929 no C14 . C15 . 1.425(7) yes C15 . C16 . 1.404(6) yes C15 . C47 . 1.497(6) yes C16 . C17 . 1.454(7) yes C17 . C18 . 1.360(7) yes C17 . H171 . 0.930 no C18 . C19 . 1.427(7) yes C18 . H181 . 0.935 no C19 . C20 . 1.399(6) yes C20 . C21 . 1.498(6) yes C21 . C22 . 1.378(7) yes C21 . C26 . 1.440(7) yes C22 . C23 . 1.411(6) yes C22 . H221 . 0.934 no C23 . C24 . 1.377(8) yes C24 . C25 . 1.410(7) yes C24 . C27 . 1.499(6) yes C25 . C26 . 1.387(6) yes C25 . H251 . 0.947 no C27 . C28 . 1.396(7) yes C27 . C46 . 1.391(6) yes C28 . C29 . 1.444(7) yes C29 . C30 . 1.359(8) yes C29 . H291 . 0.944 no C30 . C31 . 1.448(7) yes C30 . H301 . 0.930 no C31 . C32 . 1.392(7) yes C32 . C33 . 1.400(7) yes C32 . C59 . 1.500(7) yes C33 . C34 . 1.456(7) yes C34 . C35 . 1.333(8) yes C34 . H341 . 0.930 no C35 . C36 . 1.459(7) yes C35 . H351 . 0.932 no C36 . C37 . 1.413(8) yes C37 . C38 . 1.396(7) yes C37 . C77 . 1.538(7) yes C38 . C39 . 1.448(7) yes C39 . C40 . 1.364(7) yes C39 . H391 . 0.925 no C40 . C41 . 1.460(6) yes C40 . H401 . 0.932 no C41 . C42 . 1.404(6) yes C42 . C43 . 1.393(6) yes C42 . C65 . 1.510(6) yes C43 . C44 . 1.453(6) yes C44 . C45 . 1.350(7) yes C44 . H441 . 0.933 no C45 . C46 . 1.446(6) yes C45 . H451 . 0.933 no C47 . C48 . 1.399(7) yes C47 . C52 . 1.386(8) yes C48 . C49 . 1.390(7) yes C48 . H481 . 0.933 no C49 . C50 . 1.402(8) yes C49 . C105 . 1.525(7) yes C50 . C51 . 1.381(7) yes C50 . H501 . 0.950 no C51 . C52 . 1.416(7) yes C51 . C101 . 1.534(7) yes C52 . H521 . 0.940 no C53 . C54 . 1.411(7) yes C53 . C58 . 1.375(7) yes C54 . C55 . 1.400(8) yes C54 . H541 . 0.940 no C55 . C56 . 1.367(10) yes C55 . C111 . 1.541(8) yes C56 . C57 . 1.390(9) yes C56 . H561 . 0.930 no C57 . C58 . 1.412(7) yes C57 . C118 . 1.525(8) yes C58 . H581 . 0.941 no C59 . C60 . 1.390(7) yes C59 . C64 . 1.382(8) yes C60 . C61 . 1.391(8) yes C60 . H601 . 0.944 no C61 . C62 . 1.402(9) yes C61 . C137 . 1.543(10) yes C62 . C63 . 1.368(9) yes C62 . H621 . 0.947 no C63 . C64 . 1.391(7) yes C63 . C133 . 1.553(8) yes C64 . H641 . 0.939 no C65 . C66 . 1.396(6) yes C65 . C70 . 1.396(7) yes C66 . C67 . 1.391(6) yes C66 . H661 . 0.940 no C67 . C68 . 1.391(7) yes C67 . C129 . 1.539(6) yes C68 . C69 . 1.397(7) yes C68 . H681 . 0.932 no C69 . C70 . 1.397(7) yes C69 . C122 . 1.543(8) yes C70 . H701 . 0.943 no C71 . C72 . 1.400(8) yes C71 . C76 . 1.399(7) yes C72 . C73 . 1.409(8) yes C72 . H721 . 0.937 no C73 . C74 . 1.367(11) yes C73 . H731 . 0.943 no C74 . C75 . 1.375(10) yes C74 . H741 . 0.931 no C75 . C76 . 1.394(7) yes C75 . H751 . 0.934 no C76 . H761 . 0.946 no C77 . C78 . 1.366(5) yes C77 . C82 . 1.359(5) yes C78 . C79 . 1.363(5) yes C78 . H781 . 0.956 no C79 . C80 . 1.354(5) yes C79 . H791 . 0.962 no C80 . C81 . 1.352(5) yes C80 . H801 . 0.947 no C81 . C82 . 1.368(5) yes C81 . H811 . 0.957 no C82 . H821 . 0.961 no C101 . C102 . 1.531(4) yes C101 . C103 . 1.534(4) yes C101 . C104 . 1.532(4) yes C102 . H1021 . 0.974 no C102 . H1022 . 0.957 no C102 . H1023 . 0.958 no C103 . H1031 . 0.963 no C103 . H1032 . 0.968 no C103 . H1033 . 0.944 no C104 . H1041 . 0.956 no C104 . H1042 . 0.968 no C104 . H1043 . 0.972 no C105 . C501 . 1.532(4) yes C105 . C502 . 1.528(4) yes C105 . C503 . 1.528(4) yes C111 . C601 . 1.545(5) yes C111 . C602 . 1.516(5) yes C111 . C603 . 1.531(5) yes C111 . C604 . 1.544(5) yes C111 . C605 . 1.523(5) yes C111 . C606 . 1.528(5) yes C118 . C119 . 1.526(5) yes C118 . C120 . 1.533(5) yes C118 . C121 . 1.526(5) yes C119 . H1191 . 0.965 no C119 . H1192 . 0.953 no C119 . H1193 . 0.976 no C120 . H1201 . 0.967 no C120 . H1202 . 0.973 no C120 . H1203 . 0.954 no C121 . H1211 . 0.970 no C121 . H1212 . 0.982 no C121 . H1213 . 0.976 no C122 . C801 . 1.528(5) yes C122 . C802 . 1.521(5) yes C122 . C803 . 1.535(5) yes C122 . C804 . 1.530(5) yes C122 . C805 . 1.523(5) yes C122 . C806 . 1.535(5) yes C129 . C130 . 1.531(4) yes C129 . C131 . 1.531(4) yes C129 . C132 . 1.531(4) yes C130 . H1301 . 0.969 no C130 . H1302 . 0.958 no C130 . H1303 . 0.958 no C131 . H1311 . 0.960 no C131 . H1312 . 0.972 no C131 . H1313 . 0.964 no C132 . H1321 . 0.958 no C132 . H1322 . 0.962 no C132 . H1323 . 0.961 no C133 . C134 . 1.530(5) yes C133 . C135 . 1.532(5) yes C133 . C136 . 1.526(5) yes C134 . H1341 . 0.972 no C134 . H1342 . 0.973 no C134 . H1343 . 0.979 no C135 . H1351 . 0.974 no C135 . H1352 . 0.975 no C135 . H1353 . 0.976 no C136 . H1361 . 0.968 no C136 . H1362 . 0.962 no C136 . H1363 . 0.972 no C137 . C701 . 1.534(5) yes C137 . C702 . 1.530(5) yes C137 . C703 . 1.529(5) yes C501 . H5011 . 0.965 no C501 . H5012 . 0.975 no C501 . H5013 . 0.965 no C502 . H5021 . 0.967 no C502 . H5022 . 0.977 no C502 . H5023 . 0.965 no C503 . H5031 . 0.978 no C503 . H5032 . 0.962 no C503 . H5033 . 0.971 no C601 . C602 . 1.242(15) yes C601 . H6011 . 1.006 no C601 . H6012 . 1.011 no C601 . H6013 . 0.995 no C601 . H6023 . 1.036 no C602 . C603 . 1.526(14) yes C602 . H6012 . 1.188 no C602 . H6021 . 1.011 no C602 . H6022 . 0.993 no C602 . H6023 . 1.007 no C603 . C604 . 1.340(14) yes C603 . H6031 . 1.007 no C603 . H6032 . 1.011 no C603 . H6033 . 0.988 no C604 . C605 . 1.675(14) yes C604 . H6032 . 1.108 no C604 . H6041 . 0.996 no C604 . H6042 . 1.005 no C604 . H6043 . 1.002 no C605 . C606 . 1.098(14) yes C605 . H6051 . 1.005 no C605 . H6052 . 0.993 no C605 . H6053 . 1.011 no C605 . H6062 . 1.049 no C606 . H6053 . 0.906 no C606 . H6061 . 1.008 no C606 . H6062 . 1.004 no C606 . H6063 . 0.998 no C701 . H7011 . 0.981 no C701 . H7012 . 0.962 no C701 . H7013 . 0.963 no C702 . H7021 . 0.955 no C702 . H7022 . 0.961 no C702 . H7023 . 1.000 no C703 . H7031 . 1.003 no C703 . H7032 . 0.981 no C703 . H7033 . 1.038 no C801 . C802 . 1.245(17) yes C801 . C806 . 1.621(16) yes C801 . H8011 . 0.991 no C801 . H8012 . 0.992 no C801 . H8013 . 1.032 no C802 . C803 . 1.544(16) yes C802 . H8013 . 1.210 no C802 . H8021 . 1.001 no C802 . H8022 . 1.006 no C802 . H8023 . 1.004 no C803 . C804 . 1.517(16) yes C803 . H8031 . 0.986 no C803 . H8032 . 1.023 no C803 . H8033 . 0.996 no C804 . C805 . 1.373(17) yes C804 . H8052 . 1.215 no C804 . H8041 . 0.993 no C804 . H8042 . 1.009 no C804 . H8043 . 1.000 no C805 . C806 . 1.398(16) yes C805 . H8051 . 1.012 no C805 . H8052 . 0.974 no C805 . H8053 . 1.019 no C806 . H8053 . 1.130 no C806 . H8061 . 0.995 no C806 . H8062 . 1.001 no C806 . H8063 . 1.013 no C901 . O1 . 1.420(12) yes C901 . H9011 . 1.001 no C901 . H9012 . 0.995 no C901 . H9013 . 1.008 no C902 . O2 . 1.474(10) yes C902 . H9021 . 0.994 no C902 . H9022 . 1.010 no C902 . H9023 . 1.000 no C903 . O908 . 1.467(15) yes C904 . O907 . 1.607(15) yes C905 . O4 . 1.444(15) yes C906 . H9061 . 0.982 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 N1 . Zn1 . N2 . 85.87(15) yes N1 . Zn1 . N3 . 165.34(15) yes N2 . Zn1 . N3 . 91.16(15) yes N1 . Zn1 . N4 . 89.49(15) yes N2 . Zn1 . N4 . 164.35(15) yes N3 . Zn1 . N4 . 89.57(15) yes N1 . Zn1 . O2 . 99.82(16) yes N2 . Zn1 . O2 . 92.72(16) yes N3 . Zn1 . O2 . 94.66(16) yes N4 . Zn1 . O2 . 102.80(16) yes N5 . Zn2 . N6 . 88.18(16) yes N5 . Zn2 . N7 . 165.85(17) yes N6 . Zn2 . N7 . 90.12(15) yes N5 . Zn2 . N8 . 89.22(15) yes N6 . Zn2 . N8 . 166.59(18) yes N7 . Zn2 . N8 . 89.19(15) yes N5 . Zn2 . O1 . 94.88(17) yes N6 . Zn2 . O1 . 92.96(17) yes N7 . Zn2 . O1 . 99.24(16) yes N8 . Zn2 . O1 . 100.37(16) yes Cl2 2_675 Cl2 . C906 . 141.9(6) yes Zn1 . N1 . C1 . 121.7(3) yes Zn1 . N1 . C4 . 132.2(3) yes C1 . N1 . C4 . 105.9(4) yes Zn1 . N2 . C6 . 128.0(3) yes Zn1 . N2 . C9 . 124.7(3) yes C6 . N2 . C9 . 107.0(4) yes Zn1 . N3 . C11 . 125.1(3) yes Zn1 . N3 . C14 . 126.4(3) yes C11 . N3 . C14 . 106.5(3) yes Zn1 . N4 . C16 . 123.7(3) yes Zn1 . N4 . C19 . 129.6(3) yes C16 . N4 . C19 . 106.7(4) yes Zn2 . N5 . C28 . 125.5(3) yes Zn2 . N5 . C31 . 127.0(3) yes C28 . N5 . C31 . 106.9(4) yes Zn2 . N6 . C33 . 126.9(3) yes Zn2 . N6 . C36 . 124.8(3) yes C33 . N6 . C36 . 106.5(4) yes Zn2 . N7 . C38 . 125.5(3) yes Zn2 . N7 . C41 . 126.7(3) yes C38 . N7 . C41 . 107.3(4) yes Zn2 . N8 . C43 . 126.5(3) yes Zn2 . N8 . C46 . 126.7(3) yes C43 . N8 . C46 . 106.7(4) yes N1 . C1 . C2 . 112.0(4) yes N1 . C1 . C20 . 135.2(4) yes C2 . C1 . C20 . 112.7(4) yes C1 . C2 . C3 . 106.9(4) yes C1 . C2 . C26 . 106.0(4) yes C3 . C2 . C26 . 147.0(4) yes C2 . C3 . C4 . 106.0(4) yes C2 . C3 . H31 . 127.2 no C4 . C3 . H31 . 126.8 no C3 . C4 . N1 . 109.2(4) yes C3 . C4 . C5 . 127.0(4) yes N1 . C4 . C5 . 123.3(4) yes C4 . C5 . C6 . 124.6(4) yes C4 . C5 . C53 . 117.3(4) yes C6 . C5 . C53 . 118.0(4) yes C5 . C6 . N2 . 125.0(4) yes C5 . C6 . C7 . 125.5(4) yes N2 . C6 . C7 . 109.4(4) yes C6 . C7 . C8 . 107.7(4) yes C6 . C7 . H71 . 125.4 no C8 . C7 . H71 . 126.9 no C7 . C8 . C9 . 106.3(4) yes C7 . C8 . H81 . 127.0 no C9 . C8 . H81 . 126.7 no C8 . C9 . N2 . 109.6(4) yes C8 . C9 . C10 . 125.0(4) yes N2 . C9 . C10 . 125.4(4) yes C9 . C10 . C11 . 125.5(4) yes C9 . C10 . C71 . 116.8(4) yes C11 . C10 . C71 . 117.7(4) yes C10 . C11 . N3 . 126.7(4) yes C10 . C11 . C12 . 124.1(4) yes N3 . C11 . C12 . 109.2(4) yes C11 . C12 . C13 . 107.1(4) yes C11 . C12 . H121 . 126.1 no C13 . C12 . H121 . 126.8 no C12 . C13 . C14 . 107.4(4) yes C12 . C13 . H131 . 127.0 no C14 . C13 . H131 . 125.6 no C13 . C14 . N3 . 109.8(4) yes C13 . C14 . C15 . 125.2(4) yes N3 . C14 . C15 . 125.0(4) yes C14 . C15 . C16 . 125.3(4) yes C14 . C15 . C47 . 118.4(4) yes C16 . C15 . C47 . 116.3(4) yes C15 . C16 . N4 . 125.9(4) yes C15 . C16 . C17 . 124.3(4) yes N4 . C16 . C17 . 109.7(4) yes C16 . C17 . C18 . 106.0(4) yes C16 . C17 . H171 . 126.5 no C18 . C17 . H171 . 127.6 no C17 . C18 . C19 . 107.9(4) yes C17 . C18 . H181 . 127.0 no C19 . C18 . H181 . 125.1 no C18 . C19 . N4 . 109.7(4) yes C18 . C19 . C20 . 129.5(4) yes N4 . C19 . C20 . 120.8(4) yes C19 . C20 . C1 . 123.2(4) yes C19 . C20 . C21 . 131.5(4) yes C1 . C20 . C21 . 105.2(4) yes C20 . C21 . C22 . 132.3(4) yes C20 . C21 . C26 . 108.2(4) yes C22 . C21 . C26 . 119.4(4) yes C21 . C22 . C23 . 118.7(4) yes C21 . C22 . H221 . 120.8 no C23 . C22 . H221 . 120.5 no Br1 . C23 . C22 . 116.9(4) yes Br1 . C23 . C24 . 119.8(3) yes C22 . C23 . C24 . 123.3(5) yes C23 . C24 . C25 . 117.6(4) yes C23 . C24 . C27 . 124.5(5) yes C25 . C24 . C27 . 117.9(4) yes C24 . C25 . C26 . 121.1(5) yes C24 . C25 . H251 . 120.1 no C26 . C25 . H251 . 118.8 no C2 . C26 . C21 . 107.8(4) yes C2 . C26 . C25 . 132.4(5) yes C21 . C26 . C25 . 119.8(5) yes C24 . C27 . C28 . 117.0(4) yes C24 . C27 . C46 . 116.7(4) yes C28 . C27 . C46 . 126.1(4) yes C27 . C28 . N5 . 125.6(4) yes C27 . C28 . C29 . 125.0(4) yes N5 . C28 . C29 . 109.3(4) yes C28 . C29 . C30 . 107.1(4) yes C28 . C29 . H291 . 126.2 no C30 . C29 . H291 . 126.6 no C29 . C30 . C31 . 107.4(4) yes C29 . C30 . H301 . 126.1 no C31 . C30 . H301 . 126.4 no C30 . C31 . N5 . 109.2(4) yes C30 . C31 . C32 . 125.3(5) yes N5 . C31 . C32 . 125.5(4) yes C31 . C32 . C33 . 125.0(4) yes C31 . C32 . C59 . 117.6(5) yes C33 . C32 . C59 . 117.3(4) yes C32 . C33 . N6 . 125.7(4) yes C32 . C33 . C34 . 125.2(5) yes N6 . C33 . C34 . 109.0(4) yes C33 . C34 . C35 . 107.7(5) yes C33 . C34 . H341 . 126.0 no C35 . C34 . H341 . 126.3 no C34 . C35 . C36 . 107.0(4) yes C34 . C35 . H351 . 127.1 no C36 . C35 . H351 . 125.8 no C35 . C36 . N6 . 109.6(4) yes C35 . C36 . C37 . 124.5(4) yes N6 . C36 . C37 . 125.8(4) yes C36 . C37 . C38 . 125.5(4) yes C36 . C37 . C77 . 116.7(6) yes C38 . C37 . C77 . 117.7(6) yes C37 . C38 . N7 . 125.6(4) yes C37 . C38 . C39 . 125.4(4) yes N7 . C38 . C39 . 109.0(4) yes C38 . C39 . C40 . 107.9(4) yes C38 . C39 . H391 . 125.4 no C40 . C39 . H391 . 126.7 no C39 . C40 . C41 . 106.0(4) yes C39 . C40 . H401 . 126.8 no C41 . C40 . H401 . 127.1 no C40 . C41 . N7 . 109.8(4) yes C40 . C41 . C42 . 124.2(4) yes N7 . C41 . C42 . 126.1(4) yes C41 . C42 . C43 . 125.1(4) yes C41 . C42 . C65 . 119.0(4) yes C43 . C42 . C65 . 115.9(4) yes C42 . C43 . N8 . 125.7(4) yes C42 . C43 . C44 . 125.4(4) yes N8 . C43 . C44 . 108.8(4) yes C43 . C44 . C45 . 107.5(4) yes C43 . C44 . H441 . 126.4 no C45 . C44 . H441 . 126.1 no C44 . C45 . C46 . 107.2(4) yes C44 . C45 . H451 . 126.7 no C46 . C45 . H451 . 126.1 no C45 . C46 . C27 . 124.5(4) yes C45 . C46 . N8 . 109.8(4) yes C27 . C46 . N8 . 125.6(4) yes C15 . C47 . C48 . 119.4(5) yes C15 . C47 . C52 . 121.8(4) yes C48 . C47 . C52 . 118.7(4) yes C47 . C48 . C49 . 121.7(5) yes C47 . C48 . H481 . 119.8 no C49 . C48 . H481 . 118.5 no C48 . C49 . C50 . 117.7(5) yes C48 . C49 . C105 . 120.7(5) yes C50 . C49 . C105 . 121.6(4) yes C49 . C50 . C51 . 122.8(5) yes C49 . C50 . H501 . 118.6 no C51 . C50 . H501 . 118.5 no C50 . C51 . C52 . 117.5(5) yes C50 . C51 . C101 . 123.7(4) yes C52 . C51 . C101 . 118.8(4) yes C51 . C52 . C47 . 121.6(5) yes C51 . C52 . H521 . 119.6 no C47 . C52 . H521 . 118.8 no C5 . C53 . C54 . 120.0(5) yes C5 . C53 . C58 . 120.6(4) yes C54 . C53 . C58 . 119.3(5) yes C53 . C54 . C55 . 119.6(6) yes C53 . C54 . H541 . 120.0 no C55 . C54 . H541 . 120.5 no C54 . C55 . C56 . 119.6(5) yes C54 . C55 . C111 . 119.3(6) yes C56 . C55 . C111 . 121.2(5) yes C55 . C56 . C57 . 122.7(5) yes C55 . C56 . H561 . 120.2 no C57 . C56 . H561 . 117.1 no C56 . C57 . C58 . 117.1(6) yes C56 . C57 . C118 . 122.7(5) yes C58 . C57 . C118 . 120.2(5) yes C57 . C58 . C53 . 121.8(5) yes C57 . C58 . H581 . 118.9 no C53 . C58 . H581 . 119.3 no C32 . C59 . C60 . 119.3(5) yes C32 . C59 . C64 . 121.3(5) yes C60 . C59 . C64 . 119.4(5) yes C59 . C60 . C61 . 120.5(5) yes C59 . C60 . H601 . 119.1 no C61 . C60 . H601 . 120.4 no C60 . C61 . C62 . 118.0(5) yes C60 . C61 . C137 . 117.9(6) yes C62 . C61 . C137 . 123.8(6) yes C61 . C62 . C63 . 122.7(5) yes C61 . C62 . H621 . 118.1 no C63 . C62 . H621 . 119.3 no C62 . C63 . C64 . 117.8(5) yes C62 . C63 . C133 . 119.0(5) yes C64 . C63 . C133 . 123.2(5) yes C63 . C64 . C59 . 121.6(5) yes C63 . C64 . H641 . 119.4 no C59 . C64 . H641 . 119.0 no C42 . C65 . C66 . 119.6(4) yes C42 . C65 . C70 . 120.8(4) yes C66 . C65 . C70 . 119.4(4) yes C65 . C66 . C67 . 121.0(4) yes C65 . C66 . H661 . 119.1 no C67 . C66 . H661 . 120.0 no C66 . C67 . C68 . 118.3(4) yes C66 . C67 . C129 . 122.3(4) yes C68 . C67 . C129 . 119.3(4) yes C67 . C68 . C69 . 122.6(4) yes C67 . C68 . H681 . 119.7 no C69 . C68 . H681 . 117.7 no C68 . C69 . C70 . 117.7(5) yes C68 . C69 . C122 . 119.5(5) yes C70 . C69 . C122 . 122.6(5) yes C69 . C70 . C65 . 121.1(4) yes C69 . C70 . H701 . 119.1 no C65 . C70 . H701 . 119.8 no C10 . C71 . C72 . 120.7(4) yes C10 . C71 . C76 . 119.8(4) yes C72 . C71 . C76 . 119.4(5) yes C71 . C72 . C73 . 118.7(6) yes C71 . C72 . H721 . 120.5 no C73 . C72 . H721 . 120.8 no C72 . C73 . C74 . 121.2(6) yes C72 . C73 . H731 . 118.8 no C74 . C73 . H731 . 120.0 no C73 . C74 . C75 . 120.2(5) yes C73 . C74 . H741 . 119.9 no C75 . C74 . H741 . 119.9 no C74 . C75 . C76 . 120.2(6) yes C74 . C75 . H751 . 119.9 no C76 . C75 . H751 . 119.8 no C71 . C76 . C75 . 120.2(5) yes C71 . C76 . H761 . 119.8 no C75 . C76 . H761 . 120.0 no C37 . C77 . C78 . 119.7(6) yes C37 . C77 . C82 . 120.8(6) yes C78 . C77 . C82 . 118.9(3) yes C77 . C78 . C79 . 120.5(4) yes C77 . C78 . H781 . 119.7 no C79 . C78 . H781 . 119.8 no C78 . C79 . C80 . 119.8(4) yes C78 . C79 . H791 . 120.6 no C80 . C79 . H791 . 119.5 no C79 . C80 . C81 . 119.9(4) yes C79 . C80 . H801 . 120.3 no C81 . C80 . H801 . 119.9 no C80 . C81 . C82 . 120.0(4) yes C80 . C81 . H811 . 119.1 no C82 . C81 . H811 . 120.8 no C81 . C82 . C77 . 120.3(4) yes C81 . C82 . H821 . 120.2 no C77 . C82 . H821 . 119.5 no C51 . C101 . C102 . 112.0(4) yes C51 . C101 . C103 . 109.0(4) yes C102 . C101 . C103 . 109.0(3) yes C51 . C101 . C104 . 109.4(4) yes C102 . C101 . C104 . 108.4(3) yes C103 . C101 . C104 . 108.9(3) yes C101 . C102 . H1021 . 109.7 no C101 . C102 . H1022 . 111.0 no H1021 . C102 . H1022 . 107.7 no C101 . C102 . H1023 . 108.9 no H1021 . C102 . H1023 . 109.5 no H1022 . C102 . H1023 . 110.0 no C101 . C103 . H1031 . 108.9 no C101 . C103 . H1032 . 109.5 no H1031 . C103 . H1032 . 108.5 no C101 . C103 . H1033 . 110.3 no H1031 . C103 . H1033 . 109.2 no H1032 . C103 . H1033 . 110.4 no C101 . C104 . H1041 . 110.7 no C101 . C104 . H1042 . 110.8 no H1041 . C104 . H1042 . 108.2 no C101 . C104 . H1043 . 111.2 no H1041 . C104 . H1043 . 107.9 no H1042 . C104 . H1043 . 107.9 no C49 . C105 . C501 . 113.1(4) yes C49 . C105 . C502 . 108.4(4) yes C501 . C105 . C502 . 107.3(5) yes C49 . C105 . C503 . 109.2(4) yes C501 . C105 . C503 . 108.8(3) yes C502 . C105 . C503 . 110.0(3) yes C55 . C111 . C601 . 108.9(7) yes C55 . C111 . C602 . 114.3(6) yes C55 . C111 . C603 . 111.5(6) yes C601 . C111 . C603 . 106.5(4) yes C602 . C111 . C603 . 60.1(6) yes C55 . C111 . C604 . 105.0(6) yes C601 . C111 . C604 . 145.1(7) yes C602 . C111 . C604 . 109.5(4) yes C55 . C111 . C605 . 112.7(6) yes C601 . C111 . C605 . 106.9(4) yes C602 . C111 . C605 . 132.0(7) yes C603 . C111 . C605 . 110.1(4) yes C604 . C111 . C605 . 66.2(6) yes C55 . C111 . C606 . 107.7(6) yes C601 . C111 . C606 . 69.3(6) yes C602 . C111 . C606 . 111.9(4) yes C603 . C111 . C606 . 139.4(7) yes C604 . C111 . C606 . 108.0(4) yes C57 . C118 . C119 . 110.7(5) yes C57 . C118 . C120 . 107.0(5) yes C119 . C118 . C120 . 109.3(4) yes C57 . C118 . C121 . 112.8(5) yes C119 . C118 . C121 . 108.7(4) yes C120 . C118 . C121 . 108.3(4) yes C118 . C119 . H1191 . 110.3 no C118 . C119 . H1192 . 111.3 no H1191 . C119 . H1192 . 108.2 no C118 . C119 . H1193 . 109.9 no H1191 . C119 . H1193 . 106.7 no H1192 . C119 . H1193 . 110.2 no C118 . C120 . H1201 . 109.9 no C118 . C120 . H1202 . 109.5 no H1201 . C120 . H1202 . 107.9 no C118 . C120 . H1203 . 111.2 no H1201 . C120 . H1203 . 109.0 no H1202 . C120 . H1203 . 109.1 no C118 . C121 . H1211 . 109.6 no C118 . C121 . H1212 . 108.5 no H1211 . C121 . H1212 . 111.2 no C118 . C121 . H1213 . 109.1 no H1211 . C121 . H1213 . 109.4 no H1212 . C121 . H1213 . 109.0 no C69 . C122 . C801 . 107.7(7) yes C69 . C122 . C802 . 115.1(7) yes C69 . C122 . C803 . 102.6(7) yes C801 . C122 . C803 . 108.9(5) yes C802 . C122 . C803 . 60.7(7) yes C69 . C122 . C804 . 111.1(7) yes C801 . C122 . C804 . 141.0(8) yes C802 . C122 . C804 . 109.3(4) yes C803 . C122 . C804 . 59.3(7) yes C69 . C122 . C805 . 118.4(7) yes C801 . C122 . C805 . 109.4(5) yes C802 . C122 . C805 . 126.4(8) yes C803 . C122 . C805 . 109.5(5) yes C804 . C122 . C805 . 53.5(7) yes C69 . C122 . C806 . 105.7(7) yes C801 . C122 . C806 . 63.9(7) yes C802 . C122 . C806 . 107.5(4) yes C803 . C122 . C806 . 151.7(8) yes C804 . C122 . C806 . 107.7(5) yes C805 . C122 . C806 . 54.4(7) yes C67 . C129 . C130 . 112.5(4) yes C67 . C129 . C131 . 109.3(4) yes C130 . C129 . C131 . 108.1(3) yes C67 . C129 . C132 . 108.9(4) yes C130 . C129 . C132 . 108.9(3) yes C131 . C129 . C132 . 109.0(3) yes C129 . C130 . H1301 . 108.2 no C129 . C130 . H1302 . 109.4 no H1301 . C130 . H1302 . 110.4 no C129 . C130 . H1303 . 110.8 no H1301 . C130 . H1303 . 109.5 no H1302 . C130 . H1303 . 108.6 no C129 . C131 . H1311 . 107.5 no C129 . C131 . H1312 . 111.0 no H1311 . C131 . H1312 . 109.1 no C129 . C131 . H1313 . 109.4 no H1311 . C131 . H1313 . 109.4 no H1312 . C131 . H1313 . 110.3 no C129 . C132 . H1321 . 109.5 no C129 . C132 . H1322 . 109.4 no H1321 . C132 . H1322 . 107.2 no C129 . C132 . H1323 . 112.3 no H1321 . C132 . H1323 . 109.4 no H1322 . C132 . H1323 . 108.9 no C63 . C133 . C134 . 108.8(5) yes C63 . C133 . C135 . 109.5(5) yes C134 . C133 . C135 . 108.8(4) yes C63 . C133 . C136 . 111.8(5) yes C134 . C133 . C136 . 108.9(4) yes C135 . C133 . C136 . 108.9(4) yes C133 . C134 . H1341 . 109.8 no C133 . C134 . H1342 . 109.3 no H1341 . C134 . H1342 . 108.4 no C133 . C134 . H1343 . 110.4 no H1341 . C134 . H1343 . 109.3 no H1342 . C134 . H1343 . 109.6 no C133 . C135 . H1351 . 109.6 no C133 . C135 . H1352 . 111.0 no H1351 . C135 . H1352 . 107.8 no C133 . C135 . H1353 . 110.1 no H1351 . C135 . H1353 . 108.6 no H1352 . C135 . H1353 . 109.7 no C133 . C136 . H1361 . 110.6 no C133 . C136 . H1362 . 108.8 no H1361 . C136 . H1362 . 109.5 no C133 . C136 . H1363 . 109.6 no H1361 . C136 . H1363 . 109.4 no H1362 . C136 . H1363 . 108.9 no C61 . C137 . C701 . 107.3(7) yes C61 . C137 . C702 . 109.5(8) yes C701 . C137 . C702 . 108.5(4) yes C61 . C137 . C703 . 112.8(7) yes C701 . C137 . C703 . 110.2(4) yes C702 . C137 . C703 . 108.4(4) yes C105 . C501 . H5011 . 109.5 no C105 . C501 . H5012 . 110.8 no H5011 . C501 . H5012 . 108.7 no C105 . C501 . H5013 . 110.5 no H5011 . C501 . H5013 . 108.1 no H5012 . C501 . H5013 . 109.2 no C105 . C502 . H5021 . 110.1 no C105 . C502 . H5022 . 110.4 no H5021 . C502 . H5022 . 109.3 no C105 . C502 . H5023 . 108.6 no H5021 . C502 . H5023 . 109.9 no H5022 . C502 . H5023 . 108.5 no C105 . C503 . H5031 . 109.6 no C105 . C503 . H5032 . 109.5 no H5031 . C503 . H5032 . 108.7 no C105 . C503 . H5033 . 109.9 no H5031 . C503 . H5033 . 109.7 no H5032 . C503 . H5033 . 109.3 no C111 . C601 . C602 . 64.8(4) yes C111 . C601 . C606 . 54.9(3) yes C602 . C601 . C606 . 114.0(6) yes C111 . C601 . H6011 . 110.0 no C602 . C601 . H6011 . 84.6 no C606 . C601 . H6011 . 92.0 no C111 . C601 . H6012 . 109.6 no C602 . C601 . H6012 . 62.7 no C606 . C601 . H6012 . 158.6 no H6011 . C601 . H6012 . 108.2 no C111 . C601 . H6013 . 110.7 no C602 . C601 . H6013 . 165.8 no C606 . C601 . H6013 . 69.2 no H6011 . C601 . H6013 . 109.4 no H6012 . C601 . H6013 . 109.0 no C111 . C601 . H6023 . 106.2 no C606 . C601 . H6023 . 160.9 no H6011 . C601 . H6023 . 98.1 no H6013 . C601 . H6023 . 121.6 no C111 . C602 . C601 . 67.3(4) yes C111 . C602 . C603 . 60.4(4) yes C601 . C602 . C603 . 125.6(6) yes C111 . C602 . H6012 . 102.0 no C601 . C602 . H6012 . 49.1 no C603 . C602 . H6012 . 154.6 no C111 . C602 . H6021 . 109.6 no C601 . C602 . H6021 . 93.3 no C603 . C602 . H6021 . 90.5 no H6012 . C602 . H6021 . 113.7 no C111 . C602 . H6022 . 110.5 no C601 . C602 . H6022 . 156.1 no C603 . C602 . H6022 . 64.1 no H6012 . C602 . H6022 . 111.7 no H6021 . C602 . H6022 . 109.2 no C111 . C602 . H6023 . 109.9 no C601 . C602 . H6023 . 53.6 no C603 . C602 . H6023 . 161.5 no H6021 . C602 . H6023 . 108.0 no H6022 . C602 . H6023 . 109.5 no C111 . C603 . C602 . 59.4(4) yes C111 . C603 . C604 . 64.7(4) yes C602 . C603 . C604 . 121.2(6) yes C111 . C603 . H6031 . 109.6 no C602 . C603 . H6031 . 87.3 no C604 . C603 . H6031 . 95.2 no C111 . C603 . H6032 . 109.1 no C602 . C603 . H6032 . 163.8 no C604 . C603 . H6032 . 54.1 no H6031 . C603 . H6032 . 108.1 no C111 . C603 . H6033 . 110.6 no C602 . C603 . H6033 . 68.1 no C604 . C603 . H6033 . 154.0 no H6031 . C603 . H6033 . 109.9 no H6032 . C603 . H6033 . 109.5 no C111 . C603 . H6042 . 96.9 no C602 . C603 . H6042 . 153.1 no H6031 . C603 . H6042 . 114.5 no H6033 . C603 . H6042 . 114.6 no C111 . C604 . C603 . 63.7(4) yes C111 . C604 . C605 . 56.3(3) yes C603 . C604 . C605 . 111.7(7) yes C111 . C604 . H6032 . 103.0 no C605 . C604 . H6032 . 158.4 no C111 . C604 . H6041 . 110.1 no C603 . C604 . H6041 . 85.8 no C605 . C604 . H6041 . 86.5 no H6032 . C604 . H6041 . 96.6 no C111 . C604 . H6042 . 109.3 no C603 . C604 . H6042 . 63.6 no C605 . C604 . H6042 . 162.3 no H6041 . C604 . H6042 . 109.4 no C111 . C604 . H6043 . 109.6 no C603 . C604 . H6043 . 164.6 no C605 . C604 . H6043 . 71.1 no H6032 . C604 . H6043 . 126.8 no H6041 . C604 . H6043 . 109.6 no H6042 . C604 . H6043 . 108.9 no C111 . C605 . C606 . 69.2(4) yes C604 . C605 . C606 . 126.0(5) yes C111 . C605 . H6051 . 109.9 no C604 . C605 . H6051 . 95.5 no C606 . C605 . H6051 . 94.8 no C111 . C605 . H6052 . 110.4 no C604 . C605 . H6052 . 63.8 no C606 . C605 . H6052 . 153.3 no H6051 . C605 . H6052 . 109.6 no C111 . C605 . H6053 . 109.6 no C604 . C605 . H6053 . 156.1 no H6051 . C605 . H6053 . 108.2 no H6052 . C605 . H6053 . 109.1 no C111 . C605 . H6062 . 107.6 no C604 . C605 . H6062 . 147.3 no C606 . C605 . H6062 . 55.7 no H6051 . C605 . H6062 . 117.2 no H6052 . C605 . H6062 . 101.8 no C111 . C606 . C601 . 55.8(4) yes C111 . C606 . C605 . 68.6(4) yes C601 . C606 . C605 . 118.1(7) yes C111 . C606 . H6053 . 116.1 no C601 . C606 . H6053 . 168.9 no C605 . C606 . H6053 . 59.7 no C111 . C606 . H6061 . 109.8 no C601 . C606 . H6061 . 90.3 no C605 . C606 . H6061 . 84.2 no H6053 . C606 . H6061 . 100.0 no C111 . C606 . H6062 . 109.9 no C601 . C606 . H6062 . 160.1 no H6061 . C606 . H6062 . 108.5 no C111 . C606 . H6063 . 110.4 no C605 . C606 . H6063 . 165.7 no H6053 . C606 . H6063 . 111.0 no H6061 . C606 . H6063 . 108.9 no H6062 . C606 . H6063 . 109.3 no C137 . C701 . H7011 . 109.6 no C137 . C701 . H7012 . 109.6 no H7011 . C701 . H7012 . 107.1 no C137 . C701 . H7013 . 112.3 no H7011 . C701 . H7013 . 109.1 no H7012 . C701 . H7013 . 109.1 no C137 . C702 . H7021 . 108.9 no C137 . C702 . H7022 . 109.3 no H7021 . C702 . H7022 . 112.9 no C137 . C702 . H7023 . 107.2 no H7021 . C702 . H7023 . 108.8 no H7022 . C702 . H7023 . 109.6 no C137 . C703 . H7031 . 109.8 no C137 . C703 . H7032 . 109.9 no H7031 . C703 . H7032 . 111.2 no C137 . C703 . H7033 . 107.0 no H7031 . C703 . H7033 . 109.0 no H7032 . C703 . H7033 . 109.9 no C122 . C801 . C806 . 58.3(4) yes C802 . C801 . C806 . 118.0(7) yes C122 . C801 . H8011 . 110.8 no C802 . C801 . H8011 . 81.9 no C806 . C801 . H8011 . 94.6 no C122 . C801 . H8012 . 111.1 no C802 . C801 . H8012 . 166.6 no H8011 . C801 . H8012 . 110.9 no C122 . C801 . H8013 . 108.7 no C802 . C801 . H8013 . 63.4 no C806 . C801 . H8013 . 157.5 no H8011 . C801 . H8013 . 107.7 no H8012 . C801 . H8013 . 107.6 no C122 . C801 . H8023 . 107.2 no C802 . C801 . H8023 . 51.0 no C806 . C801 . H8023 . 165.3 no H8011 . C801 . H8023 . 93.4 no H8012 . C801 . H8023 . 122.0 no C801 . C802 . C803 . 126.2(5) yes C122 . C802 . H8013 . 99.9 no C803 . C802 . H8013 . 141.8 no C122 . C802 . H8021 . 109.9 no C801 . C802 . H8021 . 96.1 no C803 . C802 . H8021 . 99.4 no H8013 . C802 . H8021 . 118.5 no C122 . C802 . H8022 . 109.9 no C801 . C802 . H8022 . 154.0 no H8013 . C802 . H8022 . 109.3 no H8021 . C802 . H8022 . 108.9 no C122 . C802 . H8023 . 110.3 no C803 . C802 . H8023 . 151.4 no H8021 . C802 . H8023 . 109.1 no H8022 . C802 . H8023 . 108.7 no C802 . C803 . C804 . 108.8(8) yes C122 . C803 . C804 . 60.2(4) yes C802 . C803 . H8031 . 83.7 no C122 . C803 . H8031 . 110.5 no C804 . C803 . H8031 . 85.4 no C802 . C803 . H8032 . 165.6 no C122 . C803 . H8032 . 108.4 no H8031 . C803 . H8032 . 108.7 no C802 . C803 . H8033 . 72.8 no C122 . C803 . H8033 . 110.3 no C804 . C803 . H8033 . 163.6 no H8031 . C803 . H8033 . 110.9 no H8032 . C803 . H8033 . 107.9 no C122 . C803 . H8022 . 93.9 no C804 . C803 . H8022 . 149.0 no H8031 . C803 . H8022 . 88.9 no H8032 . C803 . H8022 . 143.5 no C802 . C803 . H8043 . 149.4 no C122 . C803 . H8043 . 94.2 no H8031 . C803 . H8043 . 93.1 no H8033 . C803 . H8043 . 135.4 no H8022 . C803 . H8043 . 170.4 no C803 . C804 . C805 . 119.5(7) yes C122 . C804 . H8052 . 98.2 no C803 . C804 . H8052 . 158.3 no C122 . C804 . H8041 . 109.9 no C803 . C804 . H8041 . 98.0 no C805 . C804 . H8041 . 81.8 no H8052 . C804 . H8041 . 92.8 no C122 . C804 . H8042 . 109.2 no C803 . C804 . H8042 . 152.6 no H8041 . C804 . H8042 . 109.3 no C122 . C804 . H8043 . 109.7 no C805 . C804 . H8043 . 168.1 no H8052 . C804 . H8043 . 134.2 no H8041 . C804 . H8043 . 110.0 no H8042 . C804 . H8043 . 108.8 no C804 . C805 . C806 . 126.5(5) yes C122 . C805 . H8051 . 108.9 no C804 . C805 . H8051 . 94.5 no C806 . C805 . H8051 . 97.3 no C122 . C805 . H8052 . 111.3 no C806 . C805 . H8052 . 151.3 no H8051 . C805 . H8052 . 110.6 no C122 . C805 . H8053 . 108.9 no C804 . C805 . H8053 . 158.4 no H8051 . C805 . H8053 . 107.1 no H8052 . C805 . H8053 . 110.0 no C122 . C806 . C805 . 62.3(4) yes C801 . C806 . C805 . 110.9(8) yes C122 . C806 . H8053 . 102.1 no C801 . C806 . H8053 . 157.0 no C805 . C806 . H8053 . 46.0 no C122 . C806 . H8061 . 110.2 no C801 . C806 . H8061 . 90.2 no C805 . C806 . H8061 . 80.3 no H8053 . C806 . H8061 . 86.4 no C122 . C806 . H8062 . 110.0 no C801 . C806 . H8062 . 159.7 no C805 . C806 . H8062 . 71.1 no H8061 . C806 . H8062 . 109.8 no C122 . C806 . H8063 . 109.6 no C801 . C806 . H8063 . 66.0 no C805 . C806 . H8063 . 170.0 no H8053 . C806 . H8063 . 136.4 no H8061 . C806 . H8063 . 108.8 no H8062 . C806 . H8063 . 108.4 no O1 . C901 . H9011 . 109.8 no O1 . C901 . H9012 . 110.0 no H9011 . C901 . H9012 . 109.8 no O1 . C901 . H9013 . 109.3 no H9011 . C901 . H9013 . 108.7 no H9012 . C901 . H9013 . 109.2 no O2 . C902 . H9021 . 110.2 no O2 . C902 . H9022 . 109.0 no H9021 . C902 . H9022 . 109.1 no O2 . C902 . H9023 . 109.8 no H9021 . C902 . H9023 . 109.9 no H9022 . C902 . H9023 . 108.7 no Cl4 . C906 . Cl2 . 110.1(8) yes Cl4 . C906 . Cl3 . 114.4(8) yes Cl2 . C906 . Cl3 . 109.6(8) yes Cl4 . C906 . H9061 . 107.4 no Cl2 . C906 . H9061 . 107.7 no Cl3 . C906 . H9061 . 107.3 no Zn2 . O1 . C901 . 120.7(5) yes C902 . O2 . Zn1 . 119.2(4) yes #============================================================================== data_12 _database_code_depnum_ccdc_archive 'CCDC 860952' #TrackingRef 'CrystallographicData.cif' #============================================================================== _audit_creation_date 11-12-20 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title DIA0131 _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 12.428(4) _cell_length_b 14.323(5) _cell_length_c 21.854(8) _cell_angle_alpha 80.953(8) _cell_angle_beta 87.360(11) _cell_angle_gamma 69.226(11) _cell_volume 3592(2) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-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 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C 4.2.6.8 and 6.1.1.4' N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0070 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 0.2340 1.3590 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C140 H130 N8 O2 Zn2 # Dc = 0.97 Fooo = 1386.00 Mu = 3.80 M = 1043.69 # Found Formula = C172 H182 N16 Zn2 # Dc = 1.20 FOOO = 1386.00 Mu = 3.93 M = 1302.10 _chemical_formula_sum 'C172 H182 N16 Zn2' _chemical_formula_moiety 'C136 H122 N16 Zn2, 4(C6 H12), 2(C6 H6)' _chemical_compound_source . _chemical_formula_weight 2604.20 _cell_measurement_reflns_used 8857 _cell_measurement_theta_min 0.9 _cell_measurement_theta_max 31.6 _cell_measurement_temperature 100 _exptl_crystal_description lath _exptl_crystal_colour clear_intense_green _exptl_crystal_size_min 0.010 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_max 0.010 _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1386 _exptl_absorpt_coefficient_mu 0.393 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)' _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 1.00 _diffrn_radiation_type Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_detector CCD _diffrn_measurement_device ; CrystalLogic Kappa (3 circle) ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_radiation_wavelength 0.68890 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_details ; scan: Number of images: 175 Slice: -60.0000 - 115.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 0.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 0.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 120.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -60.0000 - 60.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -50.0000 Phi: 240.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 0.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 120.0000 XTD: 59.6795 2theta: 29.9985 scan: Number of images: 120 Slice: -10.0000 - 110.0000 Image width: 1.0000 Exp time: 2.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 50.0000 Phi: 240.0000 XTD: 59.6795 2theta: 29.9985 ; # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010) ; _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 100 _diffrn_reflns_number 58776 _reflns_number_total 22887 _diffrn_reflns_av_R_equivalents 0.037 # Number of reflections with Friedels Law is 22887 # Theoretical number of reflections is about 53560 _diffrn_reflns_theta_min 0.915 _diffrn_reflns_theta_max 31.733 _diffrn_measured_fraction_theta_max 0.855 _diffrn_reflns_theta_full 25.069 _diffrn_measured_fraction_theta_full 0.944 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 32 _oxford_diffrn_Wilson_B_factor 2.43 _oxford_diffrn_Wilson_scale 2.50 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.88 _refine_diff_density_max 0.75 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 22840 _refine_ls_number_restraints 648 _refine_ls_number_parameters 939 _oxford_refine_ls_R_factor_ref 0.0953 _refine_ls_wR_factor_ref 0.2040 _refine_ls_goodness_of_fit_ref 1.0002 _refine_ls_shift/su_max 0.0007499 _refine_ls_shift/su_mean 0.0000562 # The values computed from all data _oxford_reflns_number_all 22840 _refine_ls_R_factor_all 0.0953 _refine_ls_wR_factor_all 0.2040 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 18736 _refine_ls_R_factor_gt 0.0796 _refine_ls_wR_factor_gt 0.1880 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _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: 94.9 153. 87.7 32.7 6.79 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Rigaku (2010). CrystalClear-SM Expert 2.0 r5. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.65303(2) 0.958791(19) 0.220743(10) 0.0282 1.0000 Uani . . . . . . N2 N 0.74007(16) 1.02174(14) 0.15391(7) 0.0305 1.0000 Uani . . . . . . C3 C 0.79577(19) 1.08677(17) 0.16100(9) 0.0317 1.0000 Uani . . . . . . C4 C 0.78913(19) 1.13451(17) 0.21352(9) 0.0312 1.0000 Uani . . . . . . C5 C 0.8452(2) 1.21262(17) 0.20974(9) 0.0323 1.0000 Uani . . . . . . C6 C 0.8007(2) 1.30309(19) 0.16896(10) 0.0382 1.0000 Uani . . . . . . C7 C 0.8454(2) 1.3802(2) 0.16708(11) 0.0412 1.0000 Uani . . . . . . C8 C 0.9376(2) 1.36325(19) 0.20718(12) 0.0415 1.0000 Uani . . . . . . C9 C 0.9844(2) 1.27415(19) 0.24843(11) 0.0397 1.0000 Uani . . . . . . C10 C 0.9373(2) 1.19841(19) 0.24875(10) 0.0367 1.0000 Uani . . . . . . C11 C 1.0848(3) 1.2564(2) 0.29271(16) 0.0548 1.0000 Uani . . . . . . C12 C 1.0557(5) 1.2179(4) 0.35898(18) 0.0852 1.0000 Uani . . . . . . C13 C 1.1918(3) 1.1766(3) 0.2716(2) 0.0790 1.0000 Uani . . . . . . C14 C 1.1106(4) 1.3526(3) 0.2940(2) 0.0832 1.0000 Uani . . . . . . C15 C 0.7914(3) 1.4821(2) 0.12501(16) 0.0568 1.0000 Uani . . . . . . C16 C 0.6766(8) 1.4987(6) 0.0932(4) 0.0648 0.480(8) Uani . . P 1 1 . C17 C 0.7737(13) 1.4613(8) 0.0610(5) 0.1118 0.520(8) Uani . . P 1 2 . C18 C 0.8747(9) 1.4941(6) 0.0696(4) 0.0796 0.480(8) Uani . . P 1 1 . C19 C 0.8674(10) 1.5434(7) 0.1206(5) 0.0903 0.520(8) Uani . . P 1 2 . C20 C 0.7715(10) 1.5710(5) 0.1605(5) 0.0805 0.480(8) Uani . . P 1 1 . C21 C 0.6791(10) 1.5339(7) 0.1571(8) 0.1357 0.520(8) Uani . . P 1 2 . C22 C 0.7298(2) 1.11878(17) 0.26851(9) 0.0321 1.0000 Uani . . . . . . N23 N 0.67526(16) 1.04919(14) 0.28204(7) 0.0298 1.0000 Uani . . . . . . C24 C 0.62837(19) 1.06032(17) 0.33984(9) 0.0304 1.0000 Uani . . . . . . C25 C 0.6532(2) 1.14005(19) 0.36313(10) 0.0372 1.0000 Uani . . . . . . C26 C 0.7154(2) 1.17610(19) 0.31892(10) 0.0365 1.0000 Uani . . . . . . C27 C 0.55600(18) 1.00837(17) 0.36818(8) 0.0297 1.0000 Uani . . . . . . C28 C 0.50047(17) 0.96226(16) 0.33426(8) 0.0278 1.0000 Uani . . . . . . N29 N 0.51982(16) 0.93849(14) 0.27563(7) 0.0293 1.0000 Uani . . . . . . C30 C 0.43842(19) 0.89840(17) 0.26227(9) 0.0305 1.0000 Uani . . . . . . C31 C 0.44280(18) 0.84950(17) 0.21074(9) 0.0301 1.0000 Uani . . . . . . C32 C 0.38009(19) 0.77713(17) 0.21323(9) 0.0307 1.0000 Uani . . . . . . C33 C 0.30643(19) 0.78075(17) 0.16573(9) 0.0327 1.0000 Uani . . . . . . C34 C 0.2573(2) 0.70651(19) 0.16677(10) 0.0356 1.0000 Uani . . . . . . C35 C 0.1797(3) 0.7130(2) 0.11202(12) 0.0463 1.0000 Uani . . . . . . C36 C 0.0829(3) 0.8160(3) 0.10258(16) 0.0592 1.0000 Uani . . . . . . C37 C 0.1285(3) 0.6293(3) 0.12119(17) 0.0625 1.0000 Uani . . . . . . C38 C 0.2537(3) 0.7030(3) 0.05261(14) 0.0650 1.0000 Uani . . . . . . C39 C 0.2825(2) 0.62858(19) 0.21713(11) 0.0397 1.0000 Uani . . . . . . C40 C 0.3548(2) 0.62338(19) 0.26611(11) 0.0393 1.0000 Uani . . . . . . C41 C 0.4029(2) 0.69824(18) 0.26292(10) 0.0347 1.0000 Uani . . . . . . C42 C 0.3847(3) 0.5352(2) 0.32012(15) 0.0545 1.0000 Uani . . . . . . C43 C 0.4211(6) 0.5618(4) 0.37830(18) 0.0958 1.0000 Uani . . . . . . C44 C 0.2865(6) 0.4983(5) 0.3344(3) 0.1402 1.0000 Uani . . . . . . C45 C 0.4856(7) 0.4484(4) 0.3010(3) 0.1504 1.0000 Uani . . . . . . C46 C 0.51620(19) 0.85296(17) 0.15926(9) 0.0302 1.0000 Uani . . . . . . N47 N 0.59052(16) 0.90568(15) 0.15210(8) 0.0309 1.0000 Uani . . . . . . C48 C 0.64381(19) 0.88922(17) 0.09587(9) 0.0316 1.0000 Uani . . . . . . C49 C 0.72621(19) 0.92974(17) 0.06965(9) 0.0308 1.0000 Uani . . . . . . C50 C 0.76807(19) 0.99379(17) 0.09625(9) 0.0311 1.0000 Uani . . . . . . C51 C 0.8465(2) 1.04101(19) 0.06658(10) 0.0364 1.0000 Uani . . . . . . C52 C 0.8628(2) 1.09886(18) 0.10639(10) 0.0355 1.0000 Uani . . . . . . C53 C 0.7745(2) 0.89944(18) 0.00831(9) 0.0335 1.0000 Uani . . . . . . C54 C 0.8511(2) 0.8014(2) 0.00641(12) 0.0449 1.0000 Uani . . . . . . C55 C 0.8961(3) 0.7725(3) -0.05022(15) 0.0557 1.0000 Uani . . . . . . C56 C 0.8657(3) 0.8391(3) -0.10430(13) 0.0561 1.0000 Uani . . . . . . C57 C 0.7879(4) 0.9351(3) -0.10296(12) 0.0606 1.0000 Uani . . . . . . C58 C 0.7421(3) 0.9655(2) -0.04657(11) 0.0498 1.0000 Uani . . . . . . C59 C 0.6012(2) 0.82561(19) 0.06692(9) 0.0346 1.0000 Uani . . . . . . C60 C 0.5239(2) 0.80140(18) 0.10662(9) 0.0342 1.0000 Uani . . . . . . C61 C 0.35511(19) 0.90898(17) 0.31336(9) 0.0307 1.0000 Uani . . . . . . C62 C 0.40148(18) 0.94252(17) 0.35899(8) 0.0293 1.0000 Uani . . . . . . C63 C 0.35181(19) 0.96428(17) 0.41617(9) 0.0303 1.0000 Uani . . . . . . C64 C 0.42441(18) 0.98670(17) 0.45841(8) 0.0297 1.0000 Uani . . . . . . C65 C 0.52506(18) 1.00563(17) 0.43454(9) 0.0293 1.0000 Uani . . . . . . C66 C 0.59807(19) 1.01639(18) 0.47792(9) 0.0315 1.0000 Uani . . . . . . C67 C 0.24044(19) 0.96060(19) 0.42547(9) 0.0340 1.0000 Uani . . . . . . C68 C 0.1835(2) 0.93520(19) 0.37870(10) 0.0347 1.0000 Uani . . . . . . C69 C 0.2424(2) 0.90866(18) 0.32206(9) 0.0335 1.0000 Uani . . . . . . C70 C 0.1714(2) 0.8995(2) 0.27560(11) 0.0398 1.0000 Uani . . . . . . N71 N 0.1002(2) 0.9021(2) 0.24244(12) 0.0540 1.0000 Uani . . . . . . N72 N 0.07329(19) 0.9397(2) 0.38546(10) 0.0462 1.0000 Uani . . . . . . C73 C 0.1721(2) 0.9925(2) 0.47814(11) 0.0425 1.0000 Uani . . . . . . N74 N 0.1108(2) 1.0185(3) 0.51804(11) 0.0599 1.0000 Uani . . . . . . N75 N 0.78712(18) 0.81907(16) 0.25421(9) 0.0370 1.0000 Uani . . . . . . C76 C 0.7676(3) 0.7319(2) 0.26582(14) 0.0481 1.0000 Uani . . . . . . C77 C 0.8504(3) 0.6420(3) 0.29166(19) 0.0649 1.0000 Uani . . . . . . C78 C 0.9565(4) 0.6416(3) 0.3046(2) 0.0761 1.0000 Uani . . . . . . C79 C 0.9799(3) 0.7294(3) 0.2900(2) 0.0778 1.0000 Uani . . . . . . C80 C 0.8922(3) 0.8171(2) 0.26503(18) 0.0574 1.0000 Uani . . . . . . C81 C 0.4577(5) 1.3677(4) 0.0754(2) 0.0900 1.0000 Uani . . . . . . C82 C 0.5150(4) 1.2561(4) 0.06244(17) 0.0778 1.0000 Uani . . . . . . C83 C 0.4539(4) 1.1902(3) 0.09540(16) 0.0664 1.0000 Uani . . . . . . C84 C 0.4414(4) 1.1970(3) 0.16345(16) 0.0671 1.0000 Uani . . . . . . C85 C 0.3841(4) 1.3040(4) 0.1759(2) 0.0822 1.0000 Uani . . . . . . C86 C 0.4460(4) 1.3719(4) 0.1429(2) 0.0844 1.0000 Uani . . . . . . C87 C 0.6285(4) 0.7299(3) 0.41813(17) 0.0691 1.0000 Uani . . . . . . C88 C 0.7192(4) 0.7547(3) 0.4323(2) 0.0759 1.0000 Uani . . . . . . C89 C 0.7410(5) 0.7612(3) 0.4923(2) 0.0818 1.0000 Uani . . . . . . C90 C 0.6687(5) 0.7414(3) 0.53914(19) 0.0836 1.0000 Uani . . . . . . C91 C 0.5774(4) 0.7161(3) 0.52494(19) 0.0762 1.0000 Uani . . . . . . C92 C 0.5566(4) 0.7104(3) 0.4643(2) 0.0730 1.0000 Uani . . . . . . C93 C 0.0691(6) 0.6154(6) 0.5027(4) 0.1003 0.528(10) Uani D . P 2 1 . C94 C 0.1184(8) 0.6904(6) 0.4685(3) 0.1045 0.528(10) Uani D . P 2 1 . C95 C 0.1686(7) 0.7275(4) 0.5172(4) 0.0999 0.528(10) Uani D . P 2 1 . C96 C 0.2698(6) 0.6386(6) 0.5456(4) 0.0986 0.528(10) Uani D . P 2 1 . C97 C 0.2207(7) 0.5626(6) 0.5796(3) 0.1004 0.528(10) Uani D . P 2 1 . C98 C 0.1696(7) 0.5263(4) 0.5306(4) 0.1014 0.528(10) Uani D . P 2 1 . C99 C 0.0975(10) 0.5978(8) 0.4866(5) 0.1199 0.472(10) Uani D . P 2 2 . C100 C 0.0813(8) 0.7070(7) 0.4875(5) 0.1187 0.472(10) Uani D . P 2 2 . C101 C 0.1997(9) 0.7102(7) 0.4968(5) 0.1208 0.472(10) Uani D . P 2 2 . C102 C 0.2383(9) 0.6557(8) 0.5608(5) 0.1192 0.472(10) Uani D . P 2 2 . C103 C 0.2547(8) 0.5467(7) 0.5598(5) 0.1220 0.472(10) Uani D . P 2 2 . C104 C 0.1365(9) 0.5433(7) 0.5508(5) 0.1216 0.472(10) Uani D . P 2 2 . H61 H 0.7394 1.3103 0.1432 0.0460 1.0000 Uiso R . . . . . H81 H 0.9702 1.4137 0.2054 0.0502 1.0000 Uiso R . . . . . H101 H 0.9674 1.1374 0.2761 0.0443 1.0000 Uiso R . . . . . H122 H 1.1207 1.2038 0.3859 0.1281 1.0000 Uiso R . . . . . H123 H 0.9887 1.2701 0.3736 0.1282 1.0000 Uiso R . . . . . H121 H 1.0383 1.1566 0.3586 0.1275 1.0000 Uiso R . . . . . H131 H 1.2530 1.1635 0.3012 0.1191 1.0000 Uiso R . . . . . H133 H 1.2135 1.2022 0.2305 0.1187 1.0000 Uiso R . . . . . H132 H 1.1779 1.1133 0.2700 0.1186 1.0000 Uiso R . . . . . H142 H 1.1765 1.3357 0.3207 0.1248 1.0000 Uiso R . . . . . H141 H 1.1282 1.3798 0.2526 0.1247 1.0000 Uiso R . . . . . H143 H 1.0438 1.4013 0.3111 0.1248 1.0000 Uiso R . . . . . H251 H 0.6290 1.1625 0.4016 0.0451 1.0000 Uiso R . . . . . H261 H 0.7446 1.2293 0.3203 0.0440 1.0000 Uiso R . . . . . H331 H 0.2898 0.8343 0.1319 0.0392 1.0000 Uiso R . . . . . H361 H 0.0350 0.8216 0.0674 0.0887 1.0000 Uiso R . . . . . H362 H 0.1139 0.8706 0.0967 0.0887 1.0000 Uiso R . . . . . H363 H 0.0374 0.8199 0.1399 0.0888 1.0000 Uiso R . . . . . H373 H 0.0817 0.6361 0.0856 0.0935 1.0000 Uiso R . . . . . H371 H 0.0795 0.6368 0.1577 0.0934 1.0000 Uiso R . . . . . H372 H 0.1897 0.5632 0.1254 0.0931 1.0000 Uiso R . . . . . H381 H 0.2065 0.7057 0.0172 0.0979 1.0000 Uiso R . . . . . H382 H 0.2843 0.7582 0.0446 0.0974 1.0000 Uiso R . . . . . H383 H 0.3175 0.6379 0.0595 0.0980 1.0000 Uiso R . . . . . H391 H 0.2506 0.5777 0.2188 0.0487 1.0000 Uiso R . . . . . H411 H 0.4544 0.6958 0.2950 0.0425 1.0000 Uiso R . . . . . H432 H 0.4375 0.5041 0.4109 0.1427 1.0000 Uiso R . . . . . H431 H 0.4887 0.5813 0.3692 0.1431 1.0000 Uiso R . . . . . H433 H 0.3543 0.6186 0.3883 0.1430 1.0000 Uiso R . . . . . H442 H 0.3066 0.4458 0.3697 0.2076 1.0000 Uiso R . . . . . H441 H 0.2190 0.5530 0.3435 0.2079 1.0000 Uiso R . . . . . H443 H 0.2705 0.4720 0.2990 0.2079 1.0000 Uiso R . . . . . H451 H 0.5017 0.3910 0.3328 0.2239 1.0000 Uiso R . . . . . H452 H 0.5511 0.4689 0.2952 0.2241 1.0000 Uiso R . . . . . H453 H 0.4678 0.4308 0.2628 0.2240 1.0000 Uiso R . . . . . H511 H 0.8789 1.0333 0.0271 0.0439 1.0000 Uiso R . . . . . H521 H 0.9087 1.1401 0.1000 0.0431 1.0000 Uiso R . . . . . H541 H 0.8729 0.7542 0.0435 0.0542 1.0000 Uiso R . . . . . H551 H 0.9490 0.7062 -0.0505 0.0679 1.0000 Uiso R . . . . . H561 H 0.8983 0.8187 -0.1423 0.0685 1.0000 Uiso R . . . . . H571 H 0.7653 0.9803 -0.1398 0.0740 1.0000 Uiso R . . . . . H581 H 0.6883 1.0304 -0.0462 0.0601 1.0000 Uiso R . . . . . H591 H 0.6219 0.8059 0.0281 0.0420 1.0000 Uiso R . . . . . H601 H 0.4826 0.7590 0.1018 0.0416 1.0000 Uiso R . . . . . H661 H 0.6661 1.0268 0.4631 0.0375 1.0000 Uiso R . . . . . H761 H 0.6932 0.7334 0.2562 0.0578 1.0000 Uiso R . . . . . H771 H 0.8332 0.5826 0.3002 0.0780 1.0000 Uiso R . . . . . H781 H 1.0128 0.5829 0.3241 0.0910 1.0000 Uiso R . . . . . H791 H 1.0523 0.7311 0.2975 0.0929 1.0000 Uiso R . . . . . H801 H 0.9069 0.8787 0.2556 0.0688 1.0000 Uiso R . . . . . H811 H 0.5027 1.4077 0.0562 0.1065 1.0000 Uiso R . . . . . H812 H 0.3794 1.3956 0.0579 0.1074 1.0000 Uiso R . . . . . H821 H 0.5941 1.2311 0.0770 0.0940 1.0000 Uiso R . . . . . H822 H 0.5141 1.2542 0.0189 0.0942 1.0000 Uiso R . . . . . H832 H 0.3738 1.2153 0.0783 0.0794 1.0000 Uiso R . . . . . H831 H 0.4953 1.1198 0.0895 0.0793 1.0000 Uiso R . . . . . H841 H 0.5201 1.1725 0.1823 0.0801 1.0000 Uiso R . . . . . H842 H 0.3993 1.1524 0.1833 0.0803 1.0000 Uiso R . . . . . H851 H 0.3804 1.3055 0.2216 0.0994 1.0000 Uiso R . . . . . H852 H 0.3047 1.3294 0.1564 0.0994 1.0000 Uiso R . . . . . H861 H 0.4040 1.4430 0.1489 0.1017 1.0000 Uiso R . . . . . H862 H 0.5236 1.3472 0.1618 0.1014 1.0000 Uiso R . . . . . H871 H 0.6158 0.7240 0.3765 0.0831 1.0000 Uiso R . . . . . H881 H 0.7692 0.7676 0.4011 0.0914 1.0000 Uiso R . . . . . H891 H 0.8026 0.7799 0.5011 0.0984 1.0000 Uiso R . . . . . H901 H 0.6808 0.7469 0.5797 0.1012 1.0000 Uiso R . . . . . H911 H 0.5278 0.7028 0.5552 0.0921 1.0000 Uiso R . . . . . H921 H 0.4932 0.6928 0.4549 0.0881 1.0000 Uiso R . . . . . H162 H 0.6510 1.5637 0.0683 0.0969 0.480(8) Uiso R . P 1 1 . H161 H 0.6198 1.4955 0.1242 0.0969 0.480(8) Uiso R . P 1 1 . H163 H 0.6877 1.4472 0.0678 0.0967 0.480(8) Uiso R . P 1 1 . H171 H 0.7513 1.5232 0.0326 0.1738 0.520(8) Uiso R . P 1 2 . H172 H 0.8447 1.4152 0.0473 0.1740 0.520(8) Uiso R . P 1 2 . H173 H 0.7150 1.4321 0.0625 0.1738 0.520(8) Uiso R . P 1 2 . H181 H 0.8428 1.5593 0.0453 0.1168 0.480(8) Uiso R . P 1 1 . H182 H 0.9481 1.4865 0.0858 0.1168 0.480(8) Uiso R . P 1 1 . H183 H 0.8853 1.4432 0.0437 0.1168 0.480(8) Uiso R . P 1 1 . H191 H 0.8262 1.6101 0.1001 0.1389 0.520(8) Uiso R . P 1 2 . H192 H 0.8897 1.5464 0.1614 0.1388 0.520(8) Uiso R . P 1 2 . H193 H 0.9346 1.5122 0.0975 0.1389 0.520(8) Uiso R . P 1 2 . H201 H 0.7387 1.6340 0.1333 0.1180 0.480(8) Uiso R . P 1 1 . H203 H 0.8436 1.5676 0.1765 0.1179 0.480(8) Uiso R . P 1 1 . H202 H 0.7197 1.5681 0.1942 0.1180 0.480(8) Uiso R . P 1 1 . H213 H 0.6492 1.6040 0.1396 0.2050 0.520(8) Uiso R . P 1 2 . H211 H 0.6927 1.5273 0.2008 0.2050 0.520(8) Uiso R . P 1 2 . H212 H 0.6242 1.5031 0.1504 0.2049 0.520(8) Uiso R . P 1 2 . H3 H 0.0373 0.9530 0.4207 0.0557 1.0000 Uiso R . . . . . H6 H 0.0428 0.9222 0.3565 0.0547 1.0000 Uiso R . . . . . H931 H 0.0192 0.6444 0.5358 0.1191 0.528(10) Uiso R . P 2 1 . H932 H 0.0255 0.5949 0.4750 0.1193 0.528(10) Uiso R . P 2 1 . H941 H 0.0586 0.7463 0.4444 0.1244 0.528(10) Uiso R . P 2 1 . H942 H 0.1779 0.6569 0.4411 0.1241 0.528(10) Uiso R . P 2 1 . H951 H 0.1118 0.7504 0.5489 0.1183 0.528(10) Uiso R . P 2 1 . H952 H 0.1941 0.7829 0.4999 0.1182 0.528(10) Uiso R . P 2 1 . H961 H 0.3144 0.6593 0.5727 0.1173 0.528(10) Uiso R . P 2 1 . H962 H 0.3176 0.6095 0.5120 0.1172 0.528(10) Uiso R . P 2 1 . H971 H 0.1629 0.5947 0.6085 0.1178 0.528(10) Uiso R . P 2 1 . H972 H 0.2804 0.5065 0.6033 0.1183 0.528(10) Uiso R . P 2 1 . H981 H 0.1437 0.4707 0.5486 0.1213 0.528(10) Uiso R . P 2 1 . H982 H 0.2249 0.5050 0.4982 0.1211 0.528(10) Uiso R . P 2 1 . H991 H 0.0261 0.5904 0.4758 0.1563 0.472(10) Uiso R . P 2 2 . H992 H 0.1580 0.5698 0.4582 0.1562 0.472(10) Uiso R . P 2 2 . H1001 H 0.0326 0.7305 0.5221 0.1543 0.472(10) Uiso R . P 2 2 . H1002 H 0.0461 0.7484 0.4489 0.1544 0.472(10) Uiso R . P 2 2 . H1011 H 0.1974 0.7795 0.4940 0.1573 0.472(10) Uiso R . P 2 2 . H1012 H 0.2544 0.6744 0.4678 0.1571 0.472(10) Uiso R . P 2 2 . H1021 H 0.3105 0.6626 0.5707 0.1532 0.472(10) Uiso R . P 2 2 . H1022 H 0.1798 0.6835 0.5905 0.1532 0.472(10) Uiso R . P 2 2 . H1031 H 0.2903 0.5047 0.5985 0.1563 0.472(10) Uiso R . P 2 2 . H1032 H 0.3022 0.5253 0.5244 0.1563 0.472(10) Uiso R . P 2 2 . H1041 H 0.0828 0.5780 0.5808 0.1560 0.472(10) Uiso R . P 2 2 . H1042 H 0.1385 0.4736 0.5548 0.1562 0.472(10) Uiso R . P 2 2 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.03124(13) 0.03997(13) 0.02003(10) -0.00751(8) 0.00447(7) -0.02001(10) N2 0.0377(9) 0.0404(9) 0.0215(7) -0.0074(6) 0.0056(6) -0.0230(7) C3 0.0354(10) 0.0424(10) 0.0244(8) -0.0053(7) 0.0047(7) -0.0228(9) C4 0.0345(10) 0.0414(10) 0.0251(8) -0.0064(7) 0.0039(7) -0.0222(8) C5 0.0359(11) 0.0420(10) 0.0271(8) -0.0080(7) 0.0065(7) -0.0233(9) C6 0.0446(13) 0.0463(12) 0.0325(10) -0.0060(8) -0.0009(8) -0.0263(10) C7 0.0498(14) 0.0437(12) 0.0376(11) -0.0034(9) -0.0016(9) -0.0264(11) C8 0.0467(14) 0.0422(12) 0.0445(12) -0.0060(9) -0.0003(10) -0.0267(10) C9 0.0437(13) 0.0458(12) 0.0385(11) -0.0087(9) -0.0003(9) -0.0254(10) C10 0.0409(12) 0.0440(11) 0.0338(10) -0.0069(8) 0.0018(8) -0.0251(10) C11 0.0583(18) 0.0547(16) 0.0606(17) -0.0020(13) -0.0177(14) -0.0319(14) C12 0.108(3) 0.112(3) 0.055(2) 0.004(2) -0.033(2) -0.066(3) C13 0.054(2) 0.067(2) 0.113(3) 0.003(2) -0.027(2) -0.0219(17) C14 0.089(3) 0.067(2) 0.108(3) -0.001(2) -0.052(3) -0.045(2) C15 0.070(2) 0.0438(14) 0.0612(17) 0.0043(12) -0.0204(15) -0.0277(14) C16 0.075(5) 0.052(4) 0.068(5) 0.012(3) -0.035(4) -0.027(4) C17 0.172(13) 0.086(6) 0.092(7) 0.046(5) -0.086(8) -0.077(8) C18 0.099(7) 0.062(4) 0.070(5) 0.022(4) 0.009(4) -0.033(4) C19 0.123(8) 0.070(5) 0.091(6) 0.038(5) -0.056(6) -0.065(6) C20 0.114(8) 0.042(3) 0.078(6) -0.006(3) -0.040(6) -0.015(4) C21 0.088(7) 0.047(4) 0.242(18) 0.035(7) -0.012(9) -0.010(4) C22 0.0363(11) 0.0424(10) 0.0259(8) -0.0078(7) 0.0041(7) -0.0231(9) N23 0.0336(9) 0.0422(9) 0.0218(7) -0.0083(6) 0.0050(6) -0.0225(7) C24 0.0335(10) 0.0416(10) 0.0230(8) -0.0101(7) 0.0050(7) -0.0202(8) C25 0.0450(12) 0.0506(12) 0.0276(9) -0.0139(8) 0.0098(8) -0.0288(10) C26 0.0439(12) 0.0457(11) 0.0307(9) -0.0109(8) 0.0075(8) -0.0275(10) C27 0.0327(10) 0.0418(10) 0.0210(7) -0.0083(7) 0.0043(6) -0.0196(8) C28 0.0288(9) 0.0395(10) 0.0208(7) -0.0070(6) 0.0045(6) -0.0183(8) N29 0.0305(8) 0.0436(9) 0.0210(6) -0.0093(6) 0.0039(6) -0.0204(7) C30 0.0329(10) 0.0443(10) 0.0221(7) -0.0086(7) 0.0050(6) -0.0221(8) C31 0.0318(10) 0.0427(10) 0.0235(8) -0.0089(7) 0.0027(6) -0.0213(8) C32 0.0321(10) 0.0421(10) 0.0260(8) -0.0095(7) 0.0034(7) -0.0213(8) C33 0.0345(11) 0.0423(11) 0.0275(8) -0.0080(7) 0.0008(7) -0.0200(9) C34 0.0362(11) 0.0460(11) 0.0324(9) -0.0096(8) -0.0020(8) -0.0222(9) C35 0.0504(15) 0.0581(15) 0.0415(12) -0.0112(11) -0.0107(10) -0.0296(12) C36 0.0594(19) 0.0656(19) 0.0581(17) -0.0085(14) -0.0214(14) -0.0263(15) C37 0.072(2) 0.0682(19) 0.0647(19) -0.0077(15) -0.0235(16) -0.0435(17) C38 0.076(2) 0.096(3) 0.0388(13) -0.0205(15) -0.0045(13) -0.045(2) C39 0.0440(13) 0.0437(12) 0.0411(11) -0.0073(9) -0.0033(9) -0.0266(10) C40 0.0409(12) 0.0457(12) 0.0384(11) -0.0035(9) -0.0047(9) -0.0247(10) C41 0.0361(11) 0.0455(11) 0.0296(9) -0.0064(8) -0.0024(7) -0.0223(9) C42 0.0620(18) 0.0564(16) 0.0533(15) 0.0090(12) -0.0170(13) -0.0359(14) C43 0.166(5) 0.094(3) 0.0491(19) 0.0189(19) -0.029(2) -0.082(3) C44 0.138(5) 0.164(5) 0.142(5) 0.106(4) -0.083(4) -0.125(5) C45 0.187(7) 0.083(4) 0.098(4) 0.024(3) 0.000(4) 0.038(4) C46 0.0319(10) 0.0419(10) 0.0230(7) -0.0077(7) 0.0031(6) -0.0196(8) N47 0.0361(9) 0.0439(9) 0.0221(7) -0.0099(6) 0.0071(6) -0.0243(8) C48 0.0366(11) 0.0433(10) 0.0213(7) -0.0087(7) 0.0057(7) -0.0210(9) C49 0.0349(10) 0.0414(10) 0.0220(7) -0.0076(7) 0.0051(7) -0.0199(8) C50 0.0339(10) 0.0431(10) 0.0225(8) -0.0082(7) 0.0066(7) -0.0206(8) C51 0.0426(12) 0.0506(12) 0.0254(8) -0.0099(8) 0.0098(8) -0.0273(10) C52 0.0412(12) 0.0472(12) 0.0277(9) -0.0078(8) 0.0078(8) -0.0273(10) C53 0.0345(11) 0.0475(11) 0.0269(8) -0.0117(8) 0.0077(7) -0.0228(9) C54 0.0424(13) 0.0549(14) 0.0404(12) -0.0156(10) 0.0037(9) -0.0174(11) C55 0.0452(15) 0.0717(19) 0.0572(16) -0.0344(15) 0.0136(12) -0.0203(14) C56 0.0636(18) 0.083(2) 0.0421(13) -0.0316(14) 0.0254(12) -0.0438(17) C57 0.094(2) 0.0705(19) 0.0282(11) -0.0118(11) 0.0184(13) -0.0420(18) C58 0.0718(19) 0.0511(14) 0.0279(10) -0.0074(9) 0.0112(11) -0.0241(13) C59 0.0367(11) 0.0503(12) 0.0257(8) -0.0137(8) 0.0063(7) -0.0237(9) C60 0.0367(11) 0.0485(12) 0.0267(8) -0.0117(8) 0.0065(7) -0.0248(9) C61 0.0319(10) 0.0454(11) 0.0224(7) -0.0085(7) 0.0048(6) -0.0220(8) C62 0.0300(9) 0.0417(10) 0.0213(7) -0.0080(7) 0.0045(6) -0.0181(8) C63 0.0316(10) 0.0436(10) 0.0227(7) -0.0084(7) 0.0046(6) -0.0209(8) C64 0.0315(10) 0.0425(10) 0.0208(7) -0.0076(7) 0.0048(6) -0.0193(8) C65 0.0303(9) 0.0427(10) 0.0220(7) -0.0094(7) 0.0057(6) -0.0203(8) C66 0.0311(10) 0.0489(11) 0.0223(8) -0.0103(7) 0.0063(6) -0.0223(9) C67 0.0320(10) 0.0546(12) 0.0245(8) -0.0115(8) 0.0059(7) -0.0247(9) C68 0.0330(11) 0.0511(12) 0.0282(9) -0.0093(8) 0.0036(7) -0.0240(9) C69 0.0343(11) 0.0483(11) 0.0260(8) -0.0098(8) 0.0035(7) -0.0230(9) C70 0.0378(12) 0.0605(14) 0.0311(9) -0.0161(9) 0.0072(8) -0.0266(11) N71 0.0398(12) 0.0871(19) 0.0476(12) -0.0275(12) 0.0047(9) -0.0309(12) N72 0.0361(11) 0.0801(16) 0.0373(10) -0.0228(10) 0.0107(8) -0.0341(11) C73 0.0337(11) 0.0750(17) 0.0304(10) -0.0169(10) 0.0067(8) -0.0304(11) N74 0.0405(12) 0.116(2) 0.0391(11) -0.0332(13) 0.0137(9) -0.0393(14) N75 0.0363(10) 0.0421(10) 0.0348(9) -0.0056(7) 0.0060(7) -0.0171(8) C76 0.0517(15) 0.0447(13) 0.0526(14) -0.0047(11) -0.0022(11) -0.0234(12) C77 0.066(2) 0.0439(15) 0.084(2) 0.0005(15) -0.0098(18) -0.0205(14) C78 0.061(2) 0.0461(16) 0.109(3) 0.0069(18) -0.013(2) -0.0105(15) C79 0.0398(17) 0.062(2) 0.126(4) 0.007(2) -0.0109(19) -0.0185(15) C80 0.0388(14) 0.0496(15) 0.083(2) 0.0029(14) -0.0029(13) -0.0202(12) C81 0.089(3) 0.104(4) 0.079(3) 0.018(3) -0.013(2) -0.048(3) C82 0.071(2) 0.134(4) 0.0472(17) -0.028(2) 0.0118(15) -0.054(3) C83 0.067(2) 0.085(2) 0.0527(17) -0.0192(17) 0.0016(15) -0.0308(19) C84 0.067(2) 0.079(2) 0.0508(17) -0.0080(16) 0.0039(15) -0.0212(18) C85 0.082(3) 0.093(3) 0.074(3) -0.026(2) 0.020(2) -0.031(2) C86 0.085(3) 0.085(3) 0.090(3) -0.026(2) 0.015(2) -0.035(2) C87 0.082(3) 0.072(2) 0.0501(17) -0.0106(15) -0.0066(16) -0.0210(19) C88 0.091(3) 0.067(2) 0.070(2) -0.0085(18) 0.004(2) -0.029(2) C89 0.097(3) 0.063(2) 0.086(3) -0.011(2) -0.025(2) -0.026(2) C90 0.127(4) 0.063(2) 0.0504(19) -0.0081(16) -0.019(2) -0.019(2) C91 0.095(3) 0.059(2) 0.058(2) -0.0027(16) 0.0110(19) -0.0105(19) C92 0.071(2) 0.068(2) 0.075(2) -0.0132(18) -0.0058(19) -0.0171(18) C93 0.104(5) 0.088(4) 0.109(5) -0.004(3) -0.018(4) -0.037(3) C94 0.111(5) 0.093(4) 0.103(4) 0.007(3) -0.012(4) -0.037(3) C95 0.108(5) 0.091(4) 0.102(4) 0.006(3) 0.001(4) -0.044(3) C96 0.100(5) 0.093(4) 0.108(5) 0.000(3) -0.004(4) -0.047(3) C97 0.099(5) 0.088(4) 0.118(5) 0.000(3) -0.014(4) -0.043(3) C98 0.103(5) 0.085(4) 0.117(5) -0.006(3) -0.015(4) -0.036(3) C99 0.127(6) 0.122(6) 0.129(6) -0.012(5) -0.007(5) -0.067(5) C100 0.126(6) 0.119(6) 0.125(6) -0.004(5) 0.000(5) -0.066(5) C101 0.129(6) 0.119(6) 0.131(6) -0.004(5) 0.002(5) -0.070(5) C102 0.123(6) 0.118(6) 0.135(6) -0.009(5) -0.006(5) -0.068(5) C103 0.123(6) 0.118(6) 0.139(6) -0.014(5) -0.010(5) -0.061(5) C104 0.126(6) 0.120(6) 0.136(6) -0.012(5) -0.012(5) -0.065(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.6383(11) 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 . N2 . 2.0611(17) yes Zn1 . N23 . 2.0929(17) yes Zn1 . N29 . 2.0767(17) yes Zn1 . N47 . 2.0779(17) yes Zn1 . N75 . 2.145(2) yes N2 . C3 . 1.372(3) yes N2 . C50 . 1.374(2) yes C3 . C4 . 1.411(3) yes C3 . C52 . 1.447(3) yes C4 . C5 . 1.504(3) yes C4 . C22 . 1.411(3) yes C5 . C6 . 1.398(3) yes C5 . C10 . 1.396(3) yes C6 . C7 . 1.397(3) yes C6 . H61 . 0.934 no C7 . C8 . 1.403(4) yes C7 . C15 . 1.538(4) yes C8 . C9 . 1.393(4) yes C8 . H81 . 0.941 no C9 . C10 . 1.403(3) yes C9 . C11 . 1.538(4) yes C10 . H101 . 0.940 no C11 . C12 . 1.541(5) yes C11 . C13 . 1.523(6) yes C11 . C14 . 1.526(4) yes C12 . H122 . 0.965 no C12 . H123 . 0.981 no C12 . H121 . 0.976 no C13 . H131 . 0.969 no C13 . H133 . 0.978 no C13 . H132 . 0.987 no C14 . H142 . 0.962 no C14 . H141 . 0.974 no C14 . H143 . 0.979 no C15 . C16 . 1.542(8) yes C15 . C18 . 1.586(9) yes C15 . C20 . 1.533(8) yes C15 . C17 . 1.516(11) yes C15 . C19 . 1.492(8) yes C15 . C21 . 1.527(14) yes C16 . H162 . 0.954 no C16 . H161 . 0.964 no C16 . H163 . 0.960 no C17 . H171 . 0.957 no C17 . H172 . 0.964 no C17 . H173 . 0.959 no C18 . H181 . 0.955 no C18 . H182 . 0.956 no C18 . H183 . 0.961 no C19 . H191 . 0.956 no C19 . H192 . 0.956 no C19 . H193 . 0.959 no C20 . H201 . 0.962 no C20 . H203 . 0.960 no C20 . H202 . 0.962 no C21 . H213 . 0.960 no C21 . H211 . 0.962 no C21 . H212 . 0.961 no C22 . N23 . 1.381(3) yes C22 . C26 . 1.443(3) yes N23 . C24 . 1.375(2) yes C24 . C25 . 1.451(3) yes C24 . C27 . 1.423(3) yes C25 . C26 . 1.362(3) yes C25 . H251 . 0.945 no C26 . H261 . 0.957 no C27 . C28 . 1.409(3) yes C27 . C65 . 1.481(3) yes C28 . N29 . 1.366(2) yes C28 . C62 . 1.422(3) yes N29 . C30 . 1.389(3) yes C30 . C31 . 1.406(3) yes C30 . C61 . 1.476(3) yes C31 . C32 . 1.495(3) yes C31 . C46 . 1.421(3) yes C32 . C33 . 1.398(3) yes C32 . C41 . 1.397(3) yes C33 . C34 . 1.399(3) yes C33 . H331 . 0.949 no C34 . C35 . 1.542(3) yes C34 . C39 . 1.397(3) yes C35 . C36 . 1.528(5) yes C35 . C37 . 1.529(4) yes C35 . C38 . 1.552(4) yes C36 . H361 . 0.969 no C36 . H362 . 0.976 no C36 . H363 . 0.968 no C37 . H373 . 0.964 no C37 . H371 . 0.977 no C37 . H372 . 0.975 no C38 . H381 . 0.981 no C38 . H382 . 0.981 no C38 . H383 . 0.981 no C39 . C40 . 1.405(3) yes C39 . H391 . 0.941 no C40 . C41 . 1.392(3) yes C40 . C42 . 1.538(4) yes C41 . H411 . 0.959 no C42 . C43 . 1.514(5) yes C42 . C44 . 1.496(5) yes C42 . C45 . 1.517(7) yes C43 . H432 . 0.970 no C43 . H431 . 0.979 no C43 . H433 . 0.980 no C44 . H442 . 0.962 no C44 . H441 . 0.962 no C44 . H443 . 0.969 no C45 . H451 . 0.957 no C45 . H452 . 0.957 no C45 . H453 . 0.964 no C46 . N47 . 1.376(3) yes C46 . C60 . 1.444(3) yes N47 . C48 . 1.382(2) yes C48 . C49 . 1.406(3) yes C48 . C59 . 1.437(3) yes C49 . C50 . 1.409(3) yes C49 . C53 . 1.507(3) yes C50 . C51 . 1.449(3) yes C51 . C52 . 1.359(3) yes C51 . H511 . 0.940 no C52 . H521 . 0.948 no C53 . C54 . 1.394(4) yes C53 . C58 . 1.384(3) yes C54 . C55 . 1.396(4) yes C54 . H541 . 0.953 no C55 . C56 . 1.371(5) yes C55 . H551 . 0.944 no C56 . C57 . 1.376(5) yes C56 . H561 . 0.949 no C57 . C58 . 1.401(4) yes C57 . H571 . 0.935 no C58 . H581 . 0.934 no C59 . C60 . 1.364(3) yes C59 . H591 . 0.934 no C60 . H601 . 0.942 no C61 . C62 . 1.399(3) yes C61 . C69 . 1.407(3) yes C62 . C63 . 1.398(3) yes C63 . C64 . 1.465(3) yes C63 . C67 . 1.408(3) yes C64 . C66 2_676 1.404(3) yes C64 . C65 . 1.430(3) yes C65 . C66 . 1.403(3) yes C66 . H661 . 0.944 no C67 . C68 . 1.429(3) yes C67 . C73 . 1.434(3) yes C68 . C69 . 1.442(3) yes C68 . N72 . 1.351(3) yes C69 . C70 . 1.425(3) yes C70 . N71 . 1.157(3) yes N72 . H3 . 0.885 no N72 . H6 . 0.864 no C73 . N74 . 1.148(3) yes N75 . C76 . 1.338(3) yes N75 . C80 . 1.328(4) yes C76 . C77 . 1.386(4) yes C76 . H761 . 0.950 no C77 . C78 . 1.359(6) yes C77 . H771 . 0.938 no C78 . C79 . 1.375(5) yes C78 . H781 . 0.936 no C79 . C80 . 1.390(5) yes C79 . H791 . 0.931 no C80 . H801 . 0.953 no C81 . C82 . 1.567(7) yes C81 . C86 . 1.485(7) yes C81 . H811 . 0.973 no C81 . H812 . 0.982 no C82 . C83 . 1.493(6) yes C82 . H821 . 0.969 no C82 . H822 . 0.957 no C83 . C84 . 1.503(5) yes C83 . H832 . 0.999 no C83 . H831 . 0.983 no C84 . C85 . 1.506(6) yes C84 . H841 . 0.999 no C84 . H842 . 1.000 no C85 . C86 . 1.521(7) yes C85 . H851 . 1.002 no C85 . H852 . 1.011 no C86 . H861 . 0.993 no C86 . H862 . 0.988 no C87 . C88 . 1.357(6) yes C87 . C92 . 1.379(6) yes C87 . H871 . 0.952 no C88 . C89 . 1.376(6) yes C88 . H881 . 0.942 no C89 . C90 . 1.392(7) yes C89 . H891 . 0.932 no C90 . C91 . 1.370(7) yes C90 . H901 . 0.926 no C91 . C92 . 1.381(6) yes C91 . H911 . 0.927 no C92 . H921 . 0.948 no C93 . C94 . 1.502(4) yes C93 . C98 . 1.502(4) yes C93 . H931 . 0.975 no C93 . H932 . 0.973 no C94 . C95 . 1.509(4) yes C94 . H941 . 0.976 no C94 . H942 . 0.967 no C95 . C96 . 1.508(4) yes C95 . H951 . 0.974 no C95 . H952 . 0.972 no C96 . C97 . 1.512(4) yes C96 . H961 . 0.974 no C96 . H962 . 0.972 no C97 . C98 . 1.515(4) yes C97 . H971 . 0.970 no C97 . H972 . 0.972 no C98 . H981 . 0.983 no C98 . H982 . 0.970 no C99 . C100 . 1.508(4) yes C99 . C104 . 1.504(4) yes C99 . H991 . 0.975 no C99 . H992 . 0.966 no C100 . C101 . 1.512(4) yes C100 . H1001 . 0.971 no C100 . H1002 . 0.973 no C101 . C102 . 1.501(4) yes C101 . H1011 . 0.976 no C101 . H1012 . 0.970 no C102 . C103 . 1.506(4) yes C102 . H1021 . 0.974 no C102 . H1022 . 0.969 no C103 . C104 . 1.509(4) yes C103 . H1031 . 0.978 no C103 . H1032 . 0.972 no C104 . H1041 . 0.974 no C104 . H1042 . 0.980 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 N2 . Zn1 . N23 . 89.53(7) yes N2 . Zn1 . N29 . 160.62(8) yes N23 . Zn1 . N29 . 88.95(7) yes N2 . Zn1 . N47 . 89.14(7) yes N23 . Zn1 . N47 . 163.64(8) yes N29 . Zn1 . N47 . 86.93(7) yes N2 . Zn1 . N75 . 100.65(8) yes N23 . Zn1 . N75 . 99.52(8) yes N29 . Zn1 . N75 . 98.66(8) yes N47 . Zn1 . N75 . 96.75(8) yes Zn1 . N2 . C3 . 127.21(13) yes Zn1 . N2 . C50 . 125.40(14) yes C3 . N2 . C50 . 106.71(16) yes N2 . C3 . C4 . 125.31(18) yes N2 . C3 . C52 . 109.66(17) yes C4 . C3 . C52 . 125.03(19) yes C3 . C4 . C5 . 117.48(17) yes C3 . C4 . C22 . 125.62(19) yes C5 . C4 . C22 . 116.83(18) yes C4 . C5 . C6 . 119.6(2) yes C4 . C5 . C10 . 120.9(2) yes C6 . C5 . C10 . 119.4(2) yes C5 . C6 . C7 . 121.3(2) yes C5 . C6 . H61 . 117.5 no C7 . C6 . H61 . 121.2 no C6 . C7 . C8 . 117.6(2) yes C6 . C7 . C15 . 121.1(2) yes C8 . C7 . C15 . 121.2(2) yes C7 . C8 . C9 . 122.8(2) yes C7 . C8 . H81 . 118.4 no C9 . C8 . H81 . 118.7 no C8 . C9 . C10 . 117.8(2) yes C8 . C9 . C11 . 122.5(2) yes C10 . C9 . C11 . 119.6(2) yes C9 . C10 . C5 . 121.1(2) yes C9 . C10 . H101 . 119.6 no C5 . C10 . H101 . 119.3 no C9 . C11 . C12 . 109.8(3) yes C9 . C11 . C13 . 108.8(3) yes C12 . C11 . C13 . 108.7(3) yes C9 . C11 . C14 . 112.1(3) yes C12 . C11 . C14 . 108.4(3) yes C13 . C11 . C14 . 108.9(3) yes C11 . C12 . H122 . 109.1 no C11 . C12 . H123 . 109.3 no H122 . C12 . H123 . 109.3 no C11 . C12 . H121 . 109.1 no H122 . C12 . H121 . 110.1 no H123 . C12 . H121 . 109.8 no C11 . C13 . H131 . 107.8 no C11 . C13 . H133 . 109.2 no H131 . C13 . H133 . 110.0 no C11 . C13 . H132 . 111.0 no H131 . C13 . H132 . 109.3 no H133 . C13 . H132 . 109.5 no C11 . C14 . H142 . 107.9 no C11 . C14 . H141 . 110.6 no H142 . C14 . H141 . 109.1 no C11 . C14 . H143 . 108.2 no H142 . C14 . H143 . 109.6 no H141 . C14 . H143 . 111.3 no C7 . C15 . C16 . 115.9(3) yes C7 . C15 . C18 . 110.5(4) yes C16 . C15 . C18 . 104.5(6) yes C7 . C15 . C20 . 111.4(4) yes C16 . C15 . C20 . 107.2(6) yes C18 . C15 . C20 . 106.7(6) yes C7 . C15 . C17 . 108.2(4) yes C7 . C15 . C19 . 111.2(4) yes C17 . C15 . C19 . 109.5(7) yes C7 . C15 . C21 . 103.9(5) yes C17 . C15 . C21 . 113.4(9) yes C19 . C15 . C21 . 110.5(7) yes C15 . C16 . H162 . 109.0 no C15 . C16 . H161 . 109.5 no H162 . C16 . H161 . 109.4 no C15 . C16 . H163 . 109.4 no H162 . C16 . H163 . 110.0 no H161 . C16 . H163 . 109.5 no C15 . C17 . H171 . 109.5 no C15 . C17 . H172 . 109.4 no H171 . C17 . H172 . 109.0 no C15 . C17 . H173 . 109.7 no H171 . C17 . H173 . 109.7 no H172 . C17 . H173 . 109.5 no C15 . C18 . H181 . 109.9 no C15 . C18 . H182 . 109.6 no H181 . C18 . H182 . 109.4 no C15 . C18 . H183 . 110.2 no H181 . C18 . H183 . 109.1 no H182 . C18 . H183 . 108.7 no C15 . C19 . H191 . 109.0 no C15 . C19 . H192 . 109.4 no H191 . C19 . H192 . 109.9 no C15 . C19 . H193 . 108.9 no H191 . C19 . H193 . 110.0 no H192 . C19 . H193 . 109.6 no C15 . C20 . H201 . 110.3 no C15 . C20 . H203 . 109.4 no H201 . C20 . H203 . 109.0 no C15 . C20 . H202 . 110.0 no H201 . C20 . H202 . 108.9 no H203 . C20 . H202 . 109.3 no C15 . C21 . H213 . 109.1 no C15 . C21 . H211 . 110.0 no H213 . C21 . H211 . 109.7 no C15 . C21 . H212 . 109.3 no H213 . C21 . H212 . 109.0 no H211 . C21 . H212 . 109.8 no C4 . C22 . N23 . 126.10(18) yes C4 . C22 . C26 . 124.01(19) yes N23 . C22 . C26 . 109.88(17) yes C22 . N23 . Zn1 . 125.50(13) yes C22 . N23 . C24 . 106.49(16) yes Zn1 . N23 . C24 . 127.61(14) yes N23 . C24 . C25 . 109.63(17) yes N23 . C24 . C27 . 123.85(18) yes C25 . C24 . C27 . 126.17(18) yes C24 . C25 . C26 . 107.03(18) yes C24 . C25 . H251 . 125.6 no C26 . C25 . H251 . 127.4 no C22 . C26 . C25 . 106.97(19) yes C22 . C26 . H261 . 125.6 no C25 . C26 . H261 . 127.4 no C24 . C27 . C28 . 122.56(17) yes C24 . C27 . C65 . 122.83(17) yes C28 . C27 . C65 . 114.42(17) yes C27 . C28 . N29 . 130.13(18) yes C27 . C28 . C62 . 119.73(17) yes N29 . C28 . C62 . 109.89(17) yes C28 . N29 . Zn1 . 123.25(13) yes C28 . N29 . C30 . 108.02(16) yes Zn1 . N29 . C30 . 128.71(13) yes N29 . C30 . C31 . 124.33(18) yes N29 . C30 . C61 . 108.35(16) yes C31 . C30 . C61 . 127.15(18) yes C30 . C31 . C32 . 118.83(17) yes C30 . C31 . C46 . 124.12(18) yes C32 . C31 . C46 . 116.44(17) yes C31 . C32 . C33 . 122.72(19) yes C31 . C32 . C41 . 118.38(18) yes C33 . C32 . C41 . 118.73(19) yes C32 . C33 . C34 . 121.3(2) yes C32 . C33 . H331 . 119.5 no C34 . C33 . H331 . 119.2 no C33 . C34 . C35 . 118.8(2) yes C33 . C34 . C39 . 118.3(2) yes C35 . C34 . C39 . 122.9(2) yes C34 . C35 . C36 . 109.7(2) yes C34 . C35 . C37 . 112.6(2) yes C36 . C35 . C37 . 109.7(3) yes C34 . C35 . C38 . 108.2(2) yes C36 . C35 . C38 . 108.2(3) yes C37 . C35 . C38 . 108.3(3) yes C35 . C36 . H361 . 110.3 no C35 . C36 . H362 . 110.9 no H361 . C36 . H362 . 110.3 no C35 . C36 . H363 . 106.6 no H361 . C36 . H363 . 109.4 no H362 . C36 . H363 . 109.3 no C35 . C37 . H373 . 109.4 no C35 . C37 . H371 . 108.5 no H373 . C37 . H371 . 108.5 no C35 . C37 . H372 . 110.3 no H373 . C37 . H372 . 108.4 no H371 . C37 . H372 . 111.6 no C35 . C38 . H381 . 109.7 no C35 . C38 . H382 . 109.7 no H381 . C38 . H382 . 109.6 no C35 . C38 . H383 . 107.8 no H381 . C38 . H383 . 110.1 no H382 . C38 . H383 . 109.8 no C34 . C39 . C40 . 122.0(2) yes C34 . C39 . H391 . 119.8 no C40 . C39 . H391 . 118.3 no C39 . C40 . C41 . 117.9(2) yes C39 . C40 . C42 . 121.2(2) yes C41 . C40 . C42 . 120.8(2) yes C32 . C41 . C40 . 121.8(2) yes C32 . C41 . H411 . 118.2 no C40 . C41 . H411 . 120.0 no C40 . C42 . C43 . 112.8(3) yes C40 . C42 . C44 . 111.3(3) yes C43 . C42 . C44 . 109.6(4) yes C40 . C42 . C45 . 108.3(3) yes C43 . C42 . C45 . 107.2(4) yes C44 . C42 . C45 . 107.5(5) yes C42 . C43 . H432 . 109.2 no C42 . C43 . H431 . 108.9 no H432 . C43 . H431 . 111.3 no C42 . C43 . H433 . 104.2 no H432 . C43 . H433 . 111.4 no H431 . C43 . H433 . 111.6 no C42 . C44 . H442 . 109.1 no C42 . C44 . H441 . 109.8 no H442 . C44 . H441 . 109.4 no C42 . C44 . H443 . 109.7 no H442 . C44 . H443 . 109.7 no H441 . C44 . H443 . 109.2 no C42 . C45 . H451 . 109.4 no C42 . C45 . H452 . 108.5 no H451 . C45 . H452 . 109.7 no C42 . C45 . H453 . 110.2 no H451 . C45 . H453 . 109.4 no H452 . C45 . H453 . 109.5 no C31 . C46 . N47 . 125.22(18) yes C31 . C46 . C60 . 124.95(19) yes N47 . C46 . C60 . 109.83(17) yes C46 . N47 . Zn1 . 127.30(13) yes C46 . N47 . C48 . 106.15(16) yes Zn1 . N47 . C48 . 123.75(14) yes N47 . C48 . C49 . 125.55(18) yes N47 . C48 . C59 . 110.07(18) yes C49 . C48 . C59 . 124.37(18) yes C48 . C49 . C50 . 125.73(18) yes C48 . C49 . C53 . 116.18(18) yes C50 . C49 . C53 . 118.08(18) yes C49 . C50 . N2 . 125.30(18) yes C49 . C50 . C51 . 125.02(18) yes N2 . C50 . C51 . 109.68(18) yes C50 . C51 . C52 . 106.83(18) yes C50 . C51 . H511 . 126.2 no C52 . C51 . H511 . 126.9 no C3 . C52 . C51 . 107.10(19) yes C3 . C52 . H521 . 125.7 no C51 . C52 . H521 . 127.2 no C49 . C53 . C54 . 119.3(2) yes C49 . C53 . C58 . 121.6(2) yes C54 . C53 . C58 . 119.0(2) yes C53 . C54 . C55 . 119.8(3) yes C53 . C54 . H541 . 120.3 no C55 . C54 . H541 . 119.8 no C54 . C55 . C56 . 120.9(3) yes C54 . C55 . H551 . 118.7 no C56 . C55 . H551 . 120.4 no C55 . C56 . C57 . 119.6(2) yes C55 . C56 . H561 . 119.9 no C57 . C56 . H561 . 120.5 no C56 . C57 . C58 . 120.3(3) yes C56 . C57 . H571 . 120.0 no C58 . C57 . H571 . 119.7 no C57 . C58 . C53 . 120.3(3) yes C57 . C58 . H581 . 119.7 no C53 . C58 . H581 . 119.9 no C48 . C59 . C60 . 106.86(18) yes C48 . C59 . H591 . 126.1 no C60 . C59 . H591 . 127.0 no C46 . C60 . C59 . 107.05(19) yes C46 . C60 . H601 . 125.1 no C59 . C60 . H601 . 127.8 no C30 . C61 . C62 . 105.00(17) yes C30 . C61 . C69 . 136.73(18) yes C62 . C61 . C69 . 117.39(18) yes C28 . C62 . C61 . 108.12(16) yes C28 . C62 . C63 . 125.59(18) yes C61 . C62 . C63 . 125.89(19) yes C62 . C63 . C64 . 114.84(18) yes C62 . C63 . C67 . 116.06(18) yes C64 . C63 . C67 . 129.10(18) yes C63 . C64 . C66 2_676 121.77(18) yes C63 . C64 . C65 . 118.76(16) yes C66 2_676 C64 . C65 . 119.34(18) yes C27 . C65 . C64 . 122.70(17) yes C27 . C65 . C66 . 120.63(17) yes C64 . C65 . C66 . 116.59(16) yes C64 2_676 C66 . C65 . 124.03(18) yes C64 2_676 C66 . H661 . 118.3 no C65 . C66 . H661 . 117.7 no C63 . C67 . C68 . 121.02(18) yes C63 . C67 . C73 . 123.06(19) yes C68 . C67 . C73 . 115.55(19) yes C67 . C68 . C69 . 119.84(19) yes C67 . C68 . N72 . 121.0(2) yes C69 . C68 . N72 . 119.1(2) yes C68 . C69 . C61 . 119.36(18) yes C68 . C69 . C70 . 114.4(2) yes C61 . C69 . C70 . 125.48(19) yes C69 . C70 . N71 . 169.4(3) yes C68 . N72 . H3 . 119.9 no C68 . N72 . H6 . 118.0 no H3 . N72 . H6 . 121.7 no C67 . C73 . N74 . 175.3(3) yes Zn1 . N75 . C76 . 121.54(19) yes Zn1 . N75 . C80 . 120.49(19) yes C76 . N75 . C80 . 118.0(2) yes N75 . C76 . C77 . 122.6(3) yes N75 . C76 . H761 . 117.5 no C77 . C76 . H761 . 119.9 no C76 . C77 . C78 . 118.9(3) yes C76 . C77 . H771 . 120.4 no C78 . C77 . H771 . 120.7 no C77 . C78 . C79 . 119.2(3) yes C77 . C78 . H781 . 120.8 no C79 . C78 . H781 . 120.0 no C78 . C79 . C80 . 118.7(3) yes C78 . C79 . H791 . 121.2 no C80 . C79 . H791 . 120.0 no C79 . C80 . N75 . 122.4(3) yes C79 . C80 . H801 . 119.4 no N75 . C80 . H801 . 118.1 no C82 . C81 . C86 . 111.3(4) yes C82 . C81 . H811 . 109.6 no C86 . C81 . H811 . 110.9 no C82 . C81 . H812 . 108.7 no C86 . C81 . H812 . 106.5 no H811 . C81 . H812 . 109.8 no C81 . C82 . C83 . 111.3(3) yes C81 . C82 . H821 . 107.9 no C83 . C82 . H821 . 109.3 no C81 . C82 . H822 . 110.1 no C83 . C82 . H822 . 109.2 no H821 . C82 . H822 . 109.1 no C82 . C83 . C84 . 112.5(3) yes C82 . C83 . H832 . 108.0 no C84 . C83 . H832 . 105.7 no C82 . C83 . H831 . 109.7 no C84 . C83 . H831 . 109.7 no H832 . C83 . H831 . 111.2 no C83 . C84 . C85 . 112.5(4) yes C83 . C84 . H841 . 108.1 no C85 . C84 . H841 . 106.2 no C83 . C84 . H842 . 109.5 no C85 . C84 . H842 . 111.7 no H841 . C84 . H842 . 108.8 no C84 . C85 . C86 . 111.0(4) yes C84 . C85 . H851 . 110.0 no C86 . C85 . H851 . 111.5 no C84 . C85 . H852 . 106.4 no C86 . C85 . H852 . 106.2 no H851 . C85 . H852 . 111.6 no C85 . C86 . C81 . 112.8(4) yes C85 . C86 . H861 . 110.1 no C81 . C86 . H861 . 108.5 no C85 . C86 . H862 . 106.4 no C81 . C86 . H862 . 108.7 no H861 . C86 . H862 . 110.3 no C88 . C87 . C92 . 120.0(4) yes C88 . C87 . H871 . 120.1 no C92 . C87 . H871 . 119.9 no C87 . C88 . C89 . 121.1(4) yes C87 . C88 . H881 . 120.7 no C89 . C88 . H881 . 118.1 no C88 . C89 . C90 . 119.1(5) yes C88 . C89 . H891 . 120.0 no C90 . C89 . H891 . 121.0 no C89 . C90 . C91 . 119.9(4) yes C89 . C90 . H901 . 120.5 no C91 . C90 . H901 . 119.6 no C90 . C91 . C92 . 120.2(4) yes C90 . C91 . H911 . 121.6 no C92 . C91 . H911 . 118.2 no C91 . C92 . C87 . 119.8(4) yes C91 . C92 . H921 . 119.6 no C87 . C92 . H921 . 120.6 no C94 . C93 . C98 . 106.32(5) yes C94 . C93 . H931 . 110.2 no C98 . C93 . H931 . 109.2 no C94 . C93 . H932 . 111.3 no C98 . C93 . H932 . 110.5 no H931 . C93 . H932 . 109.3 no C93 . C94 . C95 . 106.33(4) yes C93 . C94 . H941 . 110.7 no C95 . C94 . H941 . 110.8 no C93 . C94 . H942 . 109.2 no C95 . C94 . H942 . 110.4 no H941 . C94 . H942 . 109.4 no C94 . C95 . C96 . 106.33(5) yes C94 . C95 . H951 . 110.3 no C96 . C95 . H951 . 109.8 no C94 . C95 . H952 . 112.4 no C96 . C95 . H952 . 109.7 no H951 . C95 . H952 . 108.3 no C95 . C96 . C97 . 106.34(5) yes C95 . C96 . H961 . 111.2 no C97 . C96 . H961 . 112.3 no C95 . C96 . H962 . 107.9 no C97 . C96 . H962 . 108.8 no H961 . C96 . H962 . 110.0 no C96 . C97 . C98 . 106.32(4) yes C96 . C97 . H971 . 109.4 no C98 . C97 . H971 . 111.6 no C96 . C97 . H972 . 110.9 no C98 . C97 . H972 . 110.8 no H971 . C97 . H972 . 107.8 no C97 . C98 . C93 . 106.33(5) yes C97 . C98 . H981 . 111.3 no C93 . C98 . H981 . 110.0 no C97 . C98 . H982 . 110.7 no C93 . C98 . H982 . 108.5 no H981 . C98 . H982 . 109.8 no C100 . C99 . C104 . 106.33(4) yes C100 . C99 . H991 . 111.3 no C104 . C99 . H991 . 110.4 no C100 . C99 . H992 . 109.8 no C104 . C99 . H992 . 108.0 no H991 . C99 . H992 . 110.9 no C99 . C100 . C101 . 106.33(4) yes C99 . C100 . H1001 . 109.2 no C101 . C100 . H1001 . 109.8 no C99 . C100 . H1002 . 110.5 no C101 . C100 . H1002 . 111.3 no H1001 . C100 . H1002 . 109.7 no C100 . C101 . C102 . 106.33(5) yes C100 . C101 . H1011 . 111.3 no C102 . C101 . H1011 . 108.9 no C100 . C101 . H1012 . 111.3 no C102 . C101 . H1012 . 107.7 no H1011 . C101 . H1012 . 111.1 no C101 . C102 . C103 . 106.32(5) yes C101 . C102 . H1021 . 109.3 no C103 . C102 . H1021 . 110.6 no C101 . C102 . H1022 . 109.8 no C103 . C102 . H1022 . 110.3 no H1021 . C102 . H1022 . 110.4 no C102 . C103 . C104 . 106.33(4) yes C102 . C103 . H1031 . 110.9 no C104 . C103 . H1031 . 111.0 no C102 . C103 . H1032 . 107.9 no C104 . C103 . H1032 . 109.4 no H1031 . C103 . H1032 . 111.1 no C103 . C104 . C99 . 106.32(5) yes C103 . C104 . H1041 . 110.8 no C99 . C104 . H1041 . 109.0 no C103 . C104 . H1042 . 111.4 no C99 . C104 . H1042 . 110.2 no H1041 . C104 . H1042 . 109.2 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C66 . H661 . C73 2_676 127.01 0.944 2.345 3.009(6) yes C80 . H801 . N71 1_655 128.12 0.953 2.537 3.214(6) yes N72 . H3 . N74 2_576 154.25 0.885 2.182 3.003(6) yes N72 . H6 . N71 . 132.18 0.864 2.592 3.237(6) yes #============================================================================== # start Validation Reply Form #============================================================================== _vrf_PLAT732_3a ; PROBLEM: Angle Calc 109.0(7), Rep 108.99(2) ...... 9.90 su-Ra RESPONSE: Restraints were required to maintain a sensible geometry. The standard uncertainties reported were calculated with the full variance- covariance matrix. ; _vrf_PLAT201_10 ; PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 30 RESPONSE: Due to a paucity of data the disordered parts of the structure were refined with isotropic displacement parameters. ; #============================================================================== # end Validation Reply Form #==============================================================================