# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Schulz, Stephan' _publ_contact_author_email stephan.schulz@uni-due.de _publ_section_title ; Reactions of Dizincocene with sterically demanding Bis(iminodi(phenyl)-phosphorano)methanes ; loop_ _publ_author_name S.Schulz S.Gondzik D.Schuchmann U.Westphal A.Dobrzycki ; R.Boese ; S.Harder # Attachment '3.CIF' data_das591 _database_code_depnum_ccdc_archive 'CCDC 780366' #TrackingRef '3.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H85 N2 P2 Zn2' _chemical_formula_weight 1195.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6320(4) _cell_length_b 13.5140(5) _cell_length_c 21.8795(7) _cell_angle_alpha 73.9330(10) _cell_angle_beta 89.0060(10) _cell_angle_gamma 64.2620(10) _cell_volume 3210.15(19) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9912 _cell_measurement_theta_min 2.247 _cell_measurement_theta_max 30.636 _exptl_crystal_description prismtic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1266 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8433 _exptl_absorpt_correction_T_max 0.8986 _exptl_absorpt_process_details ; Bruker SADABS (Version 2008/1) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 75343 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0298 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 0.98 _diffrn_reflns_theta_max 30.70 _reflns_number_total 19793 _reflns_number_gt 16085 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1, Diamond 3.1' _computing_publication_material SHELXTL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19793 _refine_ls_number_parameters 806 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0846 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.174122(12) 0.443494(12) 0.750163(7) 0.01193(4) Uani 1 1 d . . . Zn2 Zn -0.026366(13) 0.490276(14) 0.748703(8) 0.01703(4) Uani 1 1 d . . . P1 P 0.43027(3) 0.28857(3) 0.835852(15) 0.01147(6) Uani 1 1 d . . . P2 P 0.39596(3) 0.47563(3) 0.709533(15) 0.01165(6) Uani 1 1 d . . . N1 N 0.28675(9) 0.34007(9) 0.82863(5) 0.01216(19) Uani 1 1 d . . . N2 N 0.26344(9) 0.49932(9) 0.68586(5) 0.01338(19) Uani 1 1 d . . . C1 C 0.47508(11) 0.34646(11) 0.76715(6) 0.0137(2) Uani 1 1 d . . . H1 H 0.5536 0.3017 0.7598 0.016 Uiso 1 1 calc R . . C2 C 0.48364(11) 0.47967(11) 0.64375(6) 0.0143(2) Uani 1 1 d . . . C3 C 0.55823(12) 0.37843(12) 0.62989(6) 0.0175(2) Uani 1 1 d . . . H3 H 0.5651 0.3064 0.6561 0.021 Uiso 1 1 calc R . . C4 C 0.62245(12) 0.38293(13) 0.57775(7) 0.0211(3) Uani 1 1 d . . . H4 H 0.6733 0.3139 0.5686 0.025 Uiso 1 1 calc R . . C5 C 0.61251(13) 0.48787(14) 0.53911(7) 0.0227(3) Uani 1 1 d . . . H5 H 0.6564 0.4907 0.5035 0.027 Uiso 1 1 calc R . . C6 C 0.53842(14) 0.58841(14) 0.55256(7) 0.0230(3) Uani 1 1 d . . . H6 H 0.5319 0.6602 0.5262 0.028 Uiso 1 1 calc R . . C7 C 0.47344(13) 0.58512(12) 0.60438(6) 0.0187(3) Uani 1 1 d . . . H7 H 0.4221 0.6545 0.6130 0.022 Uiso 1 1 calc R . . C8 C 0.38532(11) 0.59269(11) 0.73953(6) 0.0143(2) Uani 1 1 d . . . C9 C 0.48869(12) 0.60273(12) 0.75127(6) 0.0181(2) Uani 1 1 d . . . H9 H 0.5617 0.5524 0.7407 0.022 Uiso 1 1 calc R . . C10 C 0.48466(14) 0.68583(13) 0.77826(7) 0.0224(3) Uani 1 1 d . . . H10 H 0.5547 0.6929 0.7854 0.027 Uiso 1 1 calc R . . C11 C 0.37864(15) 0.75857(13) 0.79490(7) 0.0245(3) Uani 1 1 d . . . H11 H 0.3764 0.8146 0.8140 0.029 Uiso 1 1 calc R . . C12 C 0.27622(14) 0.74932(13) 0.78365(7) 0.0228(3) Uani 1 1 d . . . H12 H 0.2037 0.7991 0.7950 0.027 Uiso 1 1 calc R . . C13 C 0.27928(12) 0.66695(11) 0.75570(6) 0.0174(2) Uani 1 1 d . . . H13 H 0.2086 0.6616 0.7477 0.021 Uiso 1 1 calc R . . C14 C 0.21861(11) 0.51878(11) 0.62149(6) 0.0143(2) Uani 1 1 d . . . C15 C 0.15528(12) 0.63265(12) 0.58052(6) 0.0168(2) Uani 1 1 d . . . C16 C 0.09939(13) 0.65020(13) 0.52118(7) 0.0210(3) Uani 1 1 d . . . H16 H 0.0576 0.7263 0.4932 0.025 Uiso 1 1 calc R . . C17 C 0.10365(13) 0.55889(14) 0.50229(7) 0.0222(3) Uani 1 1 d . . . H17 H 0.0629 0.5726 0.4624 0.027 Uiso 1 1 calc R . . C18 C 0.16761(13) 0.44774(13) 0.54190(7) 0.0209(3) Uani 1 1 d . . . H18 H 0.1714 0.3852 0.5286 0.025 Uiso 1 1 calc R . . C19 C 0.22691(12) 0.42548(12) 0.60118(6) 0.0165(2) Uani 1 1 d . . . C20 C 0.14130(13) 0.73437(12) 0.60203(7) 0.0209(3) Uani 1 1 d . . . H20 H 0.2127 0.7085 0.6326 0.025 Uiso 1 1 calc R . . C21 C 0.13355(18) 0.83753(14) 0.54733(8) 0.0360(4) Uani 1 1 d . . . H21A H 0.2011 0.8123 0.5230 0.054 Uiso 1 1 calc R . . H21B H 0.1348 0.8962 0.5651 0.054 Uiso 1 1 calc R . . H21C H 0.0598 0.8701 0.5189 0.054 Uiso 1 1 calc R . . C22 C 0.03288(14) 0.77045(14) 0.63862(8) 0.0285(3) Uani 1 1 d . . . H22A H -0.0393 0.8032 0.6089 0.043 Uiso 1 1 calc R . . H22B H 0.0312 0.8282 0.6581 0.043 Uiso 1 1 calc R . . H22C H 0.0374 0.7030 0.6723 0.043 Uiso 1 1 calc R . . C23 C 0.29616(14) 0.30105(12) 0.64213(7) 0.0205(3) Uani 1 1 d . . . H23 H 0.3401 0.3005 0.6799 0.025 Uiso 1 1 calc R . . C24 C 0.38730(14) 0.22709(14) 0.60605(8) 0.0255(3) Uani 1 1 d . . . H24A H 0.3462 0.2232 0.5699 0.038 Uiso 1 1 calc R . . H24B H 0.4336 0.1493 0.6351 0.038 Uiso 1 1 calc R . . H24C H 0.4404 0.2616 0.5901 0.038 Uiso 1 1 calc R . . C25 C 0.21251(16) 0.24789(14) 0.66746(8) 0.0294(3) Uani 1 1 d . . . H25A H 0.1592 0.2917 0.6936 0.044 Uiso 1 1 calc R . . H25B H 0.2591 0.1678 0.6936 0.044 Uiso 1 1 calc R . . H25C H 0.1659 0.2502 0.6313 0.044 Uiso 1 1 calc R . . C26 C 0.22305(11) 0.32318(11) 0.88256(6) 0.0131(2) Uani 1 1 d . . . C27 C 0.19357(11) 0.23037(11) 0.89792(6) 0.0146(2) Uani 1 1 d . . . C28 C 0.12646(12) 0.21898(12) 0.94847(6) 0.0195(3) Uani 1 1 d . . . H28 H 0.1055 0.1572 0.9586 0.023 Uiso 1 1 calc R . . C29 C 0.08987(13) 0.29581(13) 0.98399(7) 0.0224(3) Uani 1 1 d . . . H29 H 0.0465 0.2854 1.0191 0.027 Uiso 1 1 calc R . . C30 C 0.11701(12) 0.38808(13) 0.96783(7) 0.0205(3) Uani 1 1 d . . . H30 H 0.0919 0.4406 0.9924 0.025 Uiso 1 1 calc R . . C31 C 0.18037(11) 0.40572(11) 0.91644(6) 0.0157(2) Uani 1 1 d . . . C32 C 0.23037(12) 0.14308(11) 0.86101(6) 0.0165(2) Uani 1 1 d . . . H32 H 0.2769 0.1642 0.8268 0.020 Uiso 1 1 calc R . . C33 C 0.31024(13) 0.02089(12) 0.90445(7) 0.0235(3) Uani 1 1 d . . . H33A H 0.2663 -0.0021 0.9383 0.035 Uiso 1 1 calc R . . H33B H 0.3802 0.0199 0.9238 0.035 Uiso 1 1 calc R . . H33C H 0.3350 -0.0330 0.8789 0.035 Uiso 1 1 calc R . . C34 C 0.12313(13) 0.14377(13) 0.82842(7) 0.0233(3) Uani 1 1 d . . . H34A H 0.1506 0.0896 0.8031 0.035 Uiso 1 1 calc R . . H34B H 0.0729 0.2214 0.8003 0.035 Uiso 1 1 calc R . . H34C H 0.0775 0.1207 0.8611 0.035 Uiso 1 1 calc R . . C35 C 0.19363(12) 0.51644(12) 0.89604(7) 0.0176(2) Uani 1 1 d . . . H35 H 0.2526 0.5087 0.8644 0.021 Uiso 1 1 calc R . . C36 C 0.23716(13) 0.54290(13) 0.95177(8) 0.0252(3) Uani 1 1 d . . . H36A H 0.1787 0.5545 0.9824 0.038 Uiso 1 1 calc R . . H36B H 0.2477 0.6128 0.9353 0.038 Uiso 1 1 calc R . . H36C H 0.3128 0.4783 0.9732 0.038 Uiso 1 1 calc R . . C37 C 0.07485(13) 0.61834(12) 0.86279(7) 0.0216(3) Uani 1 1 d . . . H37A H 0.0498 0.6049 0.8250 0.032 Uiso 1 1 calc R . . H37B H 0.0841 0.6893 0.8497 0.032 Uiso 1 1 calc R . . H37C H 0.0149 0.6257 0.8926 0.032 Uiso 1 1 calc R . . C38 C 0.51117(11) 0.13321(11) 0.84870(6) 0.0155(2) Uani 1 1 d . . . C39 C 0.49067(13) 0.09205(12) 0.80023(7) 0.0191(3) Uani 1 1 d . . . H39 H 0.4369 0.1445 0.7632 0.023 Uiso 1 1 calc R . . C40 C 0.54780(14) -0.02412(13) 0.80554(8) 0.0253(3) Uani 1 1 d . . . H40 H 0.5321 -0.0511 0.7727 0.030 Uiso 1 1 calc R . . C41 C 0.62815(15) -0.10117(13) 0.85895(8) 0.0302(4) Uani 1 1 d . . . H41 H 0.6671 -0.1809 0.8627 0.036 Uiso 1 1 calc R . . C42 C 0.65148(14) -0.06194(13) 0.90657(8) 0.0281(3) Uani 1 1 d . . . H42 H 0.7072 -0.1147 0.9428 0.034 Uiso 1 1 calc R . . C43 C 0.59322(13) 0.05530(12) 0.90164(7) 0.0213(3) Uani 1 1 d . . . H43 H 0.6096 0.0819 0.9345 0.026 Uiso 1 1 calc R . . C44 C 0.47956(11) 0.30579(11) 0.90839(6) 0.0141(2) Uani 1 1 d . . . C45 C 0.46167(12) 0.25117(11) 0.96944(6) 0.0164(2) Uani 1 1 d . . . H45 H 0.4221 0.2041 0.9738 0.020 Uiso 1 1 calc R . . C46 C 0.50177(12) 0.26585(12) 1.02352(6) 0.0190(3) Uani 1 1 d . . . H46 H 0.4893 0.2289 1.0648 0.023 Uiso 1 1 calc R . . C47 C 0.55988(13) 0.33402(13) 1.01761(7) 0.0211(3) Uani 1 1 d . . . H47 H 0.5877 0.3432 1.0547 0.025 Uiso 1 1 calc R . . C48 C 0.57741(13) 0.38892(13) 0.95733(7) 0.0210(3) Uani 1 1 d . . . H48 H 0.6168 0.4360 0.9532 0.025 Uiso 1 1 calc R . . C49 C 0.53717(12) 0.37488(12) 0.90293(6) 0.0171(2) Uani 1 1 d . . . H49 H 0.5491 0.4127 0.8618 0.021 Uiso 1 1 calc R . . C50 C -0.18563(12) 0.47028(13) 0.71798(7) 0.0214(3) Uani 1 1 d . . . C51 C -0.18017(12) 0.45277(13) 0.78541(7) 0.0214(3) Uani 1 1 d . . . C52 C -0.19646(12) 0.55683(13) 0.79677(7) 0.0221(3) Uani 1 1 d . . . C53 C -0.21283(12) 0.63961(13) 0.73620(7) 0.0212(3) Uani 1 1 d . . . C54 C -0.20625(12) 0.58593(13) 0.68767(7) 0.0203(3) Uani 1 1 d . . . C55 C -0.17438(16) 0.38238(16) 0.68549(9) 0.0326(4) Uani 1 1 d . . . H55A H -0.1780 0.4148 0.6391 0.049 Uiso 1 1 calc R . . H55B H -0.2393 0.3612 0.6945 0.049 Uiso 1 1 calc R . . H55C H -0.0985 0.3138 0.7016 0.049 Uiso 1 1 calc R . . C56 C -0.17079(14) 0.34674(15) 0.83571(8) 0.0314(4) Uani 1 1 d . . . H56A H -0.1130 0.3269 0.8718 0.047 Uiso 1 1 calc R . . H56B H -0.1451 0.2827 0.8173 0.047 Uiso 1 1 calc R . . H56C H -0.2482 0.3616 0.8508 0.047 Uiso 1 1 calc R . . C57 C -0.20093(14) 0.57479(15) 0.86190(7) 0.0306(3) Uani 1 1 d . . . H57A H -0.2801 0.5919 0.8749 0.046 Uiso 1 1 calc R . . H57B H -0.1834 0.6394 0.8601 0.046 Uiso 1 1 calc R . . H57C H -0.1422 0.5048 0.8931 0.046 Uiso 1 1 calc R . . C58 C -0.23803(15) 0.76301(14) 0.72482(8) 0.0314(3) Uani 1 1 d . . . H58A H -0.2017 0.7872 0.6873 0.047 Uiso 1 1 calc R . . H58B H -0.2050 0.7708 0.7625 0.047 Uiso 1 1 calc R . . H58C H -0.3238 0.8116 0.7173 0.047 Uiso 1 1 calc R . . C59 C -0.21975(15) 0.64313(15) 0.61641(7) 0.0286(3) Uani 1 1 d . . . H59A H -0.1518 0.6588 0.6056 0.043 Uiso 1 1 calc R . . H59B H -0.2927 0.7156 0.6042 0.043 Uiso 1 1 calc R . . H59C H -0.2234 0.5920 0.5932 0.043 Uiso 1 1 calc R . . C1A C 0.8020(2) 0.0486(2) 0.75314(11) 0.0510(5) Uani 1 1 d . . . H1A1 H 0.7632 0.0410 0.7905 0.061 Uiso 1 1 calc R . . C2A C 0.9084(2) 0.0547(2) 0.75609(10) 0.0512(5) Uani 1 1 d . . . H2A H 0.9436 0.0493 0.7956 0.061 Uiso 1 1 calc R . . C3A C 0.96311(19) 0.06869(18) 0.70125(10) 0.0415(4) Uani 1 1 d . . . H3A H 1.0357 0.0736 0.7030 0.050 Uiso 1 1 calc R . . C4A C 0.91234(18) 0.07542(15) 0.64426(9) 0.0374(4) Uani 1 1 d . . . H4A H 0.9497 0.0855 0.6065 0.045 Uiso 1 1 calc R . . C5A C 0.80717(18) 0.06762(16) 0.64174(10) 0.0393(4) Uani 1 1 d . . . H5A H 0.7725 0.0720 0.6023 0.047 Uiso 1 1 calc R . . C6A C 0.75227(19) 0.05350(17) 0.69629(11) 0.0429(4) Uani 1 1 d . . . H6A H 0.6804 0.0472 0.6946 0.052 Uiso 1 1 calc R . . C1B C 0.4265(12) -0.1233(11) 0.5894(6) 0.058(4) Uani 0.50 1 d PD A 1 H1B1 H 0.4935 -0.1925 0.6117 0.070 Uiso 0.50 1 calc PR A 1 C2B C 0.4180(11) -0.0750(11) 0.5249(6) 0.059(3) Uani 0.50 1 d PD A 1 H2B H 0.4824 -0.1140 0.5038 0.071 Uiso 0.50 1 calc PR A 1 C3B C 0.3261(10) 0.0239(10) 0.4871(4) 0.044(2) Uani 0.50 1 d PD A 1 H3B H 0.3260 0.0515 0.4422 0.053 Uiso 0.50 1 calc PR A 1 C4B C 0.2351(2) 0.08010(18) 0.51822(11) 0.0463(5) Uani 0.50 1 d PD A 1 H4B H 0.1686 0.1494 0.4956 0.056 Uiso 0.50 1 calc PR A 1 C5B C 0.2423(9) 0.0337(9) 0.5830(4) 0.052(3) Uani 0.50 1 d PD A 1 H5B H 0.1788 0.0745 0.6040 0.062 Uiso 0.50 1 calc PR A 1 C6B C 0.3336(12) -0.0671(11) 0.6207(7) 0.049(3) Uani 0.50 1 d PD A 1 H6B H 0.3325 -0.0960 0.6655 0.059 Uiso 0.50 1 calc PR A 1 C1D C 0.4028(11) -0.1085(9) 0.6045(5) 0.047(3) Uani 0.50 1 d PD B 2 H1D H 0.4592 -0.1735 0.6365 0.056 Uiso 0.50 1 calc PR B 2 C2D C 0.4286(13) -0.0916(13) 0.5423(5) 0.057(3) Uani 0.50 1 d PD B 2 H2D H 0.4988 -0.1411 0.5290 0.068 Uiso 0.50 1 calc PR B 2 C3D C 0.3392(10) 0.0068(12) 0.5015(4) 0.050(3) Uani 0.50 1 d PD B 2 H3D H 0.3507 0.0257 0.4576 0.060 Uiso 0.50 1 calc PR B 2 C4D C 0.2351(2) 0.08010(18) 0.51822(11) 0.0463(5) Uani 0.50 1 d PD B 2 H4D H 0.1791 0.1462 0.4866 0.056 Uiso 0.50 1 calc PR B 2 C5D C 0.2127(9) 0.0570(9) 0.5811(3) 0.0331(15) Uani 0.50 1 d PD B 2 H5D H 0.1407 0.1037 0.5943 0.040 Uiso 0.50 1 calc PR B 2 C6D C 0.3008(13) -0.0377(12) 0.6233(7) 0.051(3) Uani 0.50 1 d PD B 2 H6D H 0.2908 -0.0549 0.6675 0.061 Uiso 0.50 1 calc PR B 2 C1C C 1.0845(9) -0.0514(10) 1.0408(4) 0.081(5) Uani 0.50 1 d PD C -3 H1C H 1.1455 -0.0770 1.0744 0.097 Uiso 0.50 1 calc PR C -3 C2C C 0.9793(10) 0.0461(8) 1.0359(4) 0.084(3) Uani 0.50 1 d PD C -3 H2C H 0.9658 0.0846 1.0677 0.101 Uiso 0.50 1 calc PR C -3 C3C C 0.8943(9) 0.0871(8) 0.9845(5) 0.059(2) Uani 0.50 1 d PD C -3 H3C H 0.8224 0.1545 0.9805 0.070 Uiso 0.50 1 calc PR C -3 C4C C 0.9138(8) 0.0297(10) 0.9386(5) 0.063(3) Uani 0.50 1 d PD C -3 H4C H 0.8565 0.0595 0.9024 0.076 Uiso 0.50 1 calc PR C -3 C5C C 1.0159(8) -0.0702(7) 0.9452(4) 0.085(3) Uani 0.50 1 d PD C -3 H5C H 1.0278 -0.1107 0.9145 0.102 Uiso 0.50 1 calc PR C -3 C6C C 1.1007(9) -0.1114(8) 0.9965(5) 0.102(5) Uani 0.50 1 d PD C -3 H6C H 1.1706 -0.1812 1.0016 0.123 Uiso 0.50 1 calc PR C -3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01032(7) 0.01474(7) 0.01082(7) -0.00363(5) 0.00179(5) -0.00582(5) Zn2 0.01057(7) 0.02202(8) 0.01866(8) -0.00728(6) 0.00233(5) -0.00672(6) P1 0.01036(14) 0.01211(13) 0.01055(13) -0.00283(11) 0.00187(10) -0.00415(11) P2 0.01147(14) 0.01382(14) 0.01030(13) -0.00326(11) 0.00218(10) -0.00646(12) N1 0.0106(5) 0.0140(5) 0.0108(4) -0.0032(4) 0.0021(4) -0.0049(4) N2 0.0124(5) 0.0181(5) 0.0106(5) -0.0030(4) 0.0011(4) -0.0084(4) C1 0.0116(5) 0.0150(5) 0.0120(5) -0.0020(4) 0.0027(4) -0.0050(4) C2 0.0129(5) 0.0207(6) 0.0112(5) -0.0040(4) 0.0022(4) -0.0098(5) C3 0.0153(6) 0.0225(6) 0.0138(6) -0.0044(5) 0.0017(5) -0.0083(5) C4 0.0149(6) 0.0305(7) 0.0166(6) -0.0094(5) 0.0029(5) -0.0077(6) C5 0.0184(6) 0.0415(8) 0.0138(6) -0.0087(6) 0.0050(5) -0.0181(6) C6 0.0279(7) 0.0325(8) 0.0150(6) -0.0033(5) 0.0030(5) -0.0216(6) C7 0.0214(6) 0.0223(6) 0.0152(6) -0.0051(5) 0.0035(5) -0.0126(5) C8 0.0162(6) 0.0147(5) 0.0122(5) -0.0031(4) 0.0006(4) -0.0076(5) C9 0.0156(6) 0.0208(6) 0.0184(6) -0.0053(5) 0.0004(5) -0.0089(5) C10 0.0247(7) 0.0271(7) 0.0205(7) -0.0067(5) -0.0015(5) -0.0162(6) C11 0.0342(8) 0.0243(7) 0.0221(7) -0.0108(6) 0.0028(6) -0.0169(6) C12 0.0254(7) 0.0211(6) 0.0242(7) -0.0114(5) 0.0064(6) -0.0100(6) C13 0.0174(6) 0.0183(6) 0.0178(6) -0.0056(5) 0.0022(5) -0.0089(5) C14 0.0130(5) 0.0200(6) 0.0116(5) -0.0036(4) 0.0022(4) -0.0096(5) C15 0.0146(6) 0.0203(6) 0.0146(6) -0.0019(5) 0.0001(4) -0.0090(5) C16 0.0174(6) 0.0271(7) 0.0150(6) -0.0011(5) -0.0013(5) -0.0098(6) C17 0.0202(7) 0.0363(8) 0.0134(6) -0.0064(5) 0.0008(5) -0.0161(6) C18 0.0248(7) 0.0315(7) 0.0158(6) -0.0101(5) 0.0048(5) -0.0191(6) C19 0.0183(6) 0.0224(6) 0.0135(6) -0.0054(5) 0.0044(5) -0.0132(5) C20 0.0220(7) 0.0172(6) 0.0197(6) 0.0001(5) -0.0046(5) -0.0087(5) C21 0.0512(11) 0.0263(8) 0.0287(8) 0.0047(6) -0.0098(8) -0.0229(8) C22 0.0231(7) 0.0226(7) 0.0331(8) -0.0094(6) -0.0013(6) -0.0037(6) C23 0.0301(7) 0.0204(6) 0.0162(6) -0.0069(5) 0.0044(5) -0.0150(6) C24 0.0274(8) 0.0269(7) 0.0259(7) -0.0110(6) 0.0066(6) -0.0136(6) C25 0.0433(10) 0.0254(7) 0.0300(8) -0.0132(6) 0.0179(7) -0.0222(7) C26 0.0099(5) 0.0165(5) 0.0103(5) -0.0026(4) 0.0015(4) -0.0045(4) C27 0.0122(5) 0.0165(6) 0.0131(5) -0.0028(4) 0.0021(4) -0.0056(5) C28 0.0174(6) 0.0212(6) 0.0170(6) -0.0013(5) 0.0041(5) -0.0088(5) C29 0.0178(6) 0.0284(7) 0.0147(6) -0.0034(5) 0.0071(5) -0.0067(6) C30 0.0162(6) 0.0254(7) 0.0162(6) -0.0087(5) 0.0044(5) -0.0045(5) C31 0.0116(5) 0.0188(6) 0.0148(6) -0.0059(5) 0.0017(4) -0.0045(5) C32 0.0169(6) 0.0163(6) 0.0174(6) -0.0041(5) 0.0046(5) -0.0090(5) C33 0.0227(7) 0.0172(6) 0.0274(7) -0.0040(5) 0.0052(6) -0.0077(6) C34 0.0236(7) 0.0267(7) 0.0244(7) -0.0078(6) 0.0040(5) -0.0154(6) C35 0.0162(6) 0.0191(6) 0.0196(6) -0.0105(5) 0.0041(5) -0.0069(5) C36 0.0198(7) 0.0263(7) 0.0296(8) -0.0154(6) -0.0021(6) -0.0061(6) C37 0.0213(7) 0.0202(6) 0.0220(7) -0.0089(5) 0.0011(5) -0.0065(5) C38 0.0139(6) 0.0135(5) 0.0172(6) -0.0037(4) 0.0056(5) -0.0051(5) C39 0.0199(6) 0.0174(6) 0.0197(6) -0.0064(5) 0.0064(5) -0.0078(5) C40 0.0286(8) 0.0200(7) 0.0315(8) -0.0135(6) 0.0148(6) -0.0115(6) C41 0.0296(8) 0.0127(6) 0.0401(9) -0.0064(6) 0.0165(7) -0.0034(6) C42 0.0229(7) 0.0183(7) 0.0284(8) 0.0008(6) 0.0052(6) -0.0009(6) C43 0.0177(6) 0.0187(6) 0.0196(6) -0.0013(5) 0.0028(5) -0.0037(5) C44 0.0112(5) 0.0152(5) 0.0133(5) -0.0037(4) 0.0005(4) -0.0039(4) C45 0.0158(6) 0.0164(6) 0.0151(6) -0.0031(5) 0.0019(5) -0.0063(5) C46 0.0199(6) 0.0198(6) 0.0122(6) -0.0026(5) 0.0003(5) -0.0056(5) C47 0.0207(7) 0.0260(7) 0.0155(6) -0.0073(5) -0.0023(5) -0.0086(6) C48 0.0213(7) 0.0244(7) 0.0207(6) -0.0069(5) -0.0001(5) -0.0130(6) C49 0.0155(6) 0.0202(6) 0.0150(6) -0.0036(5) 0.0012(5) -0.0084(5) C50 0.0137(6) 0.0285(7) 0.0224(7) -0.0048(5) 0.0002(5) -0.0113(5) C51 0.0107(6) 0.0280(7) 0.0200(6) -0.0009(5) 0.0022(5) -0.0075(5) C52 0.0115(6) 0.0277(7) 0.0193(6) -0.0051(5) 0.0043(5) -0.0032(5) C53 0.0124(6) 0.0238(7) 0.0204(6) -0.0048(5) 0.0040(5) -0.0030(5) C54 0.0123(6) 0.0276(7) 0.0163(6) -0.0030(5) 0.0002(5) -0.0068(5) C55 0.0311(9) 0.0407(9) 0.0347(9) -0.0126(7) -0.0020(7) -0.0227(8) C56 0.0196(7) 0.0351(8) 0.0310(8) 0.0030(7) 0.0055(6) -0.0124(7) C57 0.0226(7) 0.0386(9) 0.0205(7) -0.0103(6) 0.0065(6) -0.0038(7) C58 0.0273(8) 0.0244(7) 0.0333(9) -0.0092(6) 0.0084(6) -0.0033(6) C59 0.0263(8) 0.0345(8) 0.0178(7) -0.0013(6) -0.0025(6) -0.0109(7) C1A 0.0624(14) 0.0606(14) 0.0444(12) -0.0186(10) 0.0242(10) -0.0391(12) C2A 0.0672(15) 0.0682(15) 0.0374(11) -0.0192(10) 0.0111(10) -0.0455(13) C3A 0.0428(11) 0.0457(11) 0.0458(11) -0.0151(9) 0.0117(9) -0.0279(9) C4A 0.0435(10) 0.0295(8) 0.0370(9) -0.0097(7) 0.0130(8) -0.0149(8) C5A 0.0414(10) 0.0300(9) 0.0404(10) -0.0080(7) -0.0009(8) -0.0117(8) C6A 0.0375(10) 0.0374(10) 0.0546(12) -0.0108(9) 0.0094(9) -0.0193(8) C1B 0.039(3) 0.026(3) 0.108(10) -0.014(5) 0.003(5) -0.016(2) C2B 0.055(6) 0.036(4) 0.098(8) -0.030(5) 0.038(6) -0.026(4) C3B 0.080(5) 0.050(4) 0.014(4) 0.000(3) 0.005(3) -0.045(3) C4B 0.0473(12) 0.0391(10) 0.0551(13) -0.0031(9) -0.0097(10) -0.0277(10) C5B 0.036(5) 0.053(5) 0.099(7) -0.055(5) 0.034(4) -0.029(4) C6B 0.085(8) 0.052(8) 0.029(3) -0.005(4) 0.002(4) -0.050(6) C1D 0.066(9) 0.026(4) 0.043(4) -0.001(3) -0.015(4) -0.020(5) C2D 0.064(5) 0.043(5) 0.063(6) -0.008(4) -0.006(4) -0.027(4) C3D 0.081(5) 0.067(6) 0.013(4) 0.005(4) -0.001(3) -0.052(4) C4D 0.0473(12) 0.0391(10) 0.0551(13) -0.0031(9) -0.0097(10) -0.0277(10) C5D 0.038(4) 0.035(3) 0.042(3) -0.020(2) 0.013(2) -0.026(3) C6D 0.084(7) 0.045(6) 0.037(3) -0.007(4) -0.006(4) -0.044(5) C1C 0.077(8) 0.104(12) 0.055(9) 0.032(6) -0.005(6) -0.068(8) C2C 0.141(9) 0.091(7) 0.069(5) -0.020(5) 0.048(6) -0.098(7) C3C 0.066(4) 0.045(4) 0.066(6) -0.005(4) 0.035(4) -0.035(3) C4C 0.056(4) 0.077(5) 0.051(6) 0.007(4) 0.019(3) -0.041(4) C5C 0.121(8) 0.063(4) 0.096(7) -0.027(4) 0.077(6) -0.063(5) C6C 0.046(4) 0.058(6) 0.143(11) 0.048(6) 0.031(6) -0.018(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N2 1.9794(11) . ? Zn1 N1 1.9886(10) . ? Zn1 Zn2 2.3272(2) . ? Zn2 C50 2.2786(14) . ? Zn2 C54 2.2839(13) . ? Zn2 C51 2.2918(14) . ? Zn2 C53 2.2987(14) . ? Zn2 C52 2.3018(14) . ? P1 N1 1.6277(11) . ? P1 C1 1.7018(13) . ? P1 C44 1.8235(13) . ? P1 C38 1.8307(13) . ? P2 N2 1.6266(11) . ? P2 C1 1.7163(13) . ? P2 C2 1.8043(13) . ? P2 C8 1.8272(13) . ? N1 C26 1.4385(16) . ? N2 C14 1.4376(16) . ? C1 H1 0.9500 . ? C2 C3 1.3971(19) . ? C2 C7 1.3980(18) . ? C3 C4 1.3911(19) . ? C3 H3 0.9500 . ? C4 C5 1.388(2) . ? C4 H4 0.9500 . ? C5 C6 1.384(2) . ? C5 H5 0.9500 . ? C6 C7 1.3901(19) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C13 1.3925(19) . ? C8 C9 1.4050(18) . ? C9 C10 1.3890(19) . ? C9 H9 0.9500 . ? C10 C11 1.389(2) . ? C10 H10 0.9500 . ? C11 C12 1.385(2) . ? C11 H11 0.9500 . ? C12 C13 1.3975(19) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C19 1.4114(18) . ? C14 C15 1.4154(18) . ? C15 C16 1.3986(18) . ? C15 C20 1.5122(19) . ? C16 C17 1.386(2) . ? C16 H16 0.9500 . ? C17 C18 1.382(2) . ? C17 H17 0.9500 . ? C18 C19 1.3984(18) . ? C18 H18 0.9500 . ? C19 C23 1.5203(19) . ? C20 C21 1.532(2) . ? C20 C22 1.534(2) . ? C20 H20 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.534(2) . ? C23 C25 1.536(2) . ? C23 H23 1.0000 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.4117(18) . ? C26 C31 1.4163(18) . ? C27 C28 1.3971(18) . ? C27 C32 1.5159(18) . ? C28 C29 1.383(2) . ? C28 H28 0.9500 . ? C29 C30 1.386(2) . ? C29 H29 0.9500 . ? C30 C31 1.3957(19) . ? C30 H30 0.9500 . ? C31 C35 1.5205(19) . ? C32 C34 1.537(2) . ? C32 C33 1.5380(19) . ? C32 H32 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.5336(19) . ? C35 C37 1.5381(19) . ? C35 H35 1.0000 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C43 1.3940(19) . ? C38 C39 1.4008(19) . ? C39 C40 1.3845(19) . ? C39 H39 0.9500 . ? C40 C41 1.389(2) . ? C40 H40 0.9500 . ? C41 C42 1.381(3) . ? C41 H41 0.9500 . ? C42 C43 1.400(2) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C49 1.3932(18) . ? C44 C45 1.4031(18) . ? C45 C46 1.3907(18) . ? C45 H45 0.9500 . ? C46 C47 1.386(2) . ? C46 H46 0.9500 . ? C47 C48 1.389(2) . ? C47 H47 0.9500 . ? C48 C49 1.3930(18) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C54 1.424(2) . ? C50 C51 1.426(2) . ? C50 C55 1.501(2) . ? C51 C52 1.422(2) . ? C51 C56 1.504(2) . ? C52 C53 1.428(2) . ? C52 C57 1.506(2) . ? C53 C54 1.425(2) . ? C53 C58 1.502(2) . ? C54 C59 1.512(2) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C1A C6A 1.375(3) . ? C1A C2A 1.386(3) . ? C1A H1A1 0.9500 . ? C2A C3A 1.383(3) . ? C2A H2A 0.9500 . ? C3A C4A 1.374(3) . ? C3A H3A 0.9500 . ? C4A C5A 1.381(3) . ? C4A H4A 0.9500 . ? C5A C6A 1.379(3) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? C1B C2B 1.365(8) . ? C1B C6B 1.383(8) . ? C1B H1B1 0.9500 . ? C2B C3B 1.375(8) . ? C2B H2B 0.9500 . ? C3B C4B 1.364(8) . ? C3B H3B 0.9500 . ? C4B C5B 1.368(8) . ? C4B H4B 0.9500 . ? C5B C6B 1.383(8) . ? C5B H5B 0.9500 . ? C6B H6B 0.9500 . ? C1D C6D 1.368(8) . ? C1D C2D 1.375(8) . ? C1D H1D 0.9500 . ? C2D C3D 1.384(8) . ? C2D H2D 0.9500 . ? C3D H3D 0.9500 . ? C5D C6D 1.369(8) . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C1C C2C 1.385(7) . ? C1C C6C 1.386(7) . ? C1C H1C 0.9500 . ? C2C C3C 1.381(7) . ? C2C H2C 0.9500 . ? C3C C4C 1.389(7) . ? C3C H3C 0.9500 . ? C4C C5C 1.375(7) . ? C4C H4C 0.9500 . ? C5C C6C 1.378(7) . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Zn1 N1 107.47(4) . . ? N2 Zn1 Zn2 131.41(3) . . ? N1 Zn1 Zn2 120.91(3) . . ? C50 Zn2 C54 36.39(5) . . ? C50 Zn2 C51 36.35(5) . . ? C54 Zn2 C51 60.41(5) . . ? C50 Zn2 C53 60.58(5) . . ? C54 Zn2 C53 36.24(5) . . ? C51 Zn2 C53 60.27(5) . . ? C50 Zn2 C52 60.52(5) . . ? C54 Zn2 C52 60.37(5) . . ? C51 Zn2 C52 36.07(6) . . ? C53 Zn2 C52 36.16(5) . . ? C50 Zn2 Zn1 150.30(4) . . ? C54 Zn2 Zn1 145.57(4) . . ? C51 Zn2 Zn1 152.00(4) . . ? C53 Zn2 Zn1 144.07(4) . . ? C52 Zn2 Zn1 147.71(4) . . ? N1 P1 C1 110.43(6) . . ? N1 P1 C44 109.05(6) . . ? C1 P1 C44 115.51(6) . . ? N1 P1 C38 115.06(6) . . ? C1 P1 C38 103.83(6) . . ? C44 P1 C38 102.87(6) . . ? N2 P2 C1 114.56(6) . . ? N2 P2 C2 111.60(6) . . ? C1 P2 C2 106.99(6) . . ? N2 P2 C8 108.92(6) . . ? C1 P2 C8 109.31(6) . . ? C2 P2 C8 105.01(6) . . ? C26 N1 P1 122.33(8) . . ? C26 N1 Zn1 110.19(8) . . ? P1 N1 Zn1 127.25(6) . . ? C14 N2 P2 126.02(9) . . ? C14 N2 Zn1 112.18(8) . . ? P2 N2 Zn1 118.01(6) . . ? P1 C1 P2 128.02(8) . . ? P1 C1 H1 116.0 . . ? P2 C1 H1 116.0 . . ? C3 C2 C7 119.35(12) . . ? C3 C2 P2 120.54(10) . . ? C7 C2 P2 120.06(10) . . ? C4 C3 C2 120.07(13) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 120.28(14) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C6 C5 C4 119.83(13) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? C5 C6 C7 120.45(13) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C6 C7 C2 120.02(13) . . ? C6 C7 H7 120.0 . . ? C2 C7 H7 120.0 . . ? C13 C8 C9 118.90(12) . . ? C13 C8 P2 121.84(10) . . ? C9 C8 P2 119.09(10) . . ? C10 C9 C8 120.36(13) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 120.25(13) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 119.88(13) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 120.20(14) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C8 C13 C12 120.41(13) . . ? C8 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C19 C14 C15 119.69(11) . . ? C19 C14 N2 120.11(11) . . ? C15 C14 N2 119.88(11) . . ? C16 C15 C14 118.90(13) . . ? C16 C15 C20 120.22(12) . . ? C14 C15 C20 120.76(11) . . ? C17 C16 C15 121.40(13) . . ? C17 C16 H16 119.3 . . ? C15 C16 H16 119.3 . . ? C18 C17 C16 119.45(12) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C17 C18 C19 121.34(13) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C18 C19 C14 119.15(13) . . ? C18 C19 C23 118.52(12) . . ? C14 C19 C23 122.32(11) . . ? C15 C20 C21 113.78(13) . . ? C15 C20 C22 109.88(12) . . ? C21 C20 C22 110.42(13) . . ? C15 C20 H20 107.5 . . ? C21 C20 H20 107.5 . . ? C22 C20 H20 107.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 C24 112.32(12) . . ? C19 C23 C25 110.95(13) . . ? C24 C23 C25 110.04(12) . . ? C19 C23 H23 107.8 . . ? C24 C23 H23 107.8 . . ? C25 C23 H23 107.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 C31 119.92(11) . . ? C27 C26 N1 119.98(11) . . ? C31 C26 N1 119.84(11) . . ? C28 C27 C26 119.02(12) . . ? C28 C27 C32 118.43(12) . . ? C26 C27 C32 122.54(11) . . ? C29 C28 C27 121.32(13) . . ? C29 C28 H28 119.3 . . ? C27 C28 H28 119.3 . . ? C28 C29 C30 119.37(13) . . ? C28 C29 H29 120.3 . . ? C30 C29 H29 120.3 . . ? C29 C30 C31 121.65(13) . . ? C29 C30 H30 119.2 . . ? C31 C30 H30 119.2 . . ? C30 C31 C26 118.56(12) . . ? C30 C31 C35 118.89(12) . . ? C26 C31 C35 122.41(11) . . ? C27 C32 C34 112.06(11) . . ? C27 C32 C33 111.41(11) . . ? C34 C32 C33 109.55(11) . . ? C27 C32 H32 107.9 . . ? C34 C32 H32 107.9 . . ? C33 C32 H32 107.9 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C35 C36 113.41(12) . . ? C31 C35 C37 109.93(11) . . ? C36 C35 C37 109.05(11) . . ? C31 C35 H35 108.1 . . ? C36 C35 H35 108.1 . . ? C37 C35 H35 108.1 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C43 C38 C39 118.66(12) . . ? C43 C38 P1 124.73(11) . . ? C39 C38 P1 116.57(10) . . ? C40 C39 C38 120.85(14) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 119.95(15) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C42 C41 C40 120.06(14) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C41 C42 C43 120.17(14) . . ? C41 C42 H42 119.9 . . ? C43 C42 H42 119.9 . . ? C38 C43 C42 120.28(14) . . ? C38 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C49 C44 C45 119.11(12) . . ? C49 C44 P1 118.91(10) . . ? C45 C44 P1 121.98(10) . . ? C46 C45 C44 120.02(12) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C47 C46 C45 120.41(13) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 119.95(12) . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C49 119.96(13) . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C48 C49 C44 120.54(12) . . ? C48 C49 H49 119.7 . . ? C44 C49 H49 119.7 . . ? C54 C50 C51 107.73(13) . . ? C54 C50 C55 126.73(14) . . ? C51 C50 C55 125.52(14) . . ? C54 C50 Zn2 72.01(8) . . ? C51 C50 Zn2 72.33(8) . . ? C55 C50 Zn2 122.36(11) . . ? C52 C51 C50 108.28(13) . . ? C52 C51 C56 125.40(14) . . ? C50 C51 C56 126.08(15) . . ? C52 C51 Zn2 72.35(8) . . ? C50 C51 Zn2 71.32(8) . . ? C56 C51 Zn2 126.58(10) . . ? C51 C52 C53 107.93(13) . . ? C51 C52 C57 124.62(14) . . ? C53 C52 C57 127.40(15) . . ? C51 C52 Zn2 71.58(8) . . ? C53 C52 Zn2 71.80(8) . . ? C57 C52 Zn2 124.44(10) . . ? C54 C53 C52 107.84(13) . . ? C54 C53 C58 125.58(13) . . ? C52 C53 C58 126.52(14) . . ? C54 C53 Zn2 71.32(8) . . ? C52 C53 Zn2 72.04(8) . . ? C58 C53 Zn2 124.28(11) . . ? C50 C54 C53 108.22(12) . . ? C50 C54 C59 126.34(14) . . ? C53 C54 C59 125.43(14) . . ? C50 C54 Zn2 71.60(8) . . ? C53 C54 Zn2 72.44(8) . . ? C59 C54 Zn2 122.06(10) . . ? C50 C55 H55A 109.5 . . ? C50 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C50 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C6A C1A C2A 120.2(2) . . ? C6A C1A H1A1 119.9 . . ? C2A C1A H1A1 119.9 . . ? C3A C2A C1A 119.7(2) . . ? C3A C2A H2A 120.1 . . ? C1A C2A H2A 120.1 . . ? C4A C3A C2A 119.9(2) . . ? C4A C3A H3A 120.0 . . ? C2A C3A H3A 120.0 . . ? C3A C4A C5A 120.12(18) . . ? C3A C4A H4A 119.9 . . ? C5A C4A H4A 119.9 . . ? C6A C5A C4A 120.23(19) . . ? C6A C5A H5A 119.9 . . ? C4A C5A H5A 119.9 . . ? C1A C6A C5A 119.7(2) . . ? C1A C6A H6A 120.1 . . ? C5A C6A H6A 120.1 . . ? C2B C1B C6B 117.1(12) . . ? C2B C1B H1B1 121.5 . . ? C6B C1B H1B1 121.5 . . ? C1B C2B C3B 127.0(11) . . ? C1B C2B H2B 116.5 . . ? C3B C2B H2B 116.5 . . ? C4B C3B C2B 115.9(8) . . ? C4B C3B H3B 122.1 . . ? C2B C3B H3B 122.1 . . ? C3B C4B C5B 118.1(6) . . ? C3B C4B H4B 121.0 . . ? C5B C4B H4B 121.0 . . ? C4B C5B C6B 126.1(9) . . ? C4B C5B H5B 117.0 . . ? C6B C5B H5B 117.0 . . ? C1B C6B C5B 115.9(12) . . ? C1B C6B H6B 122.1 . . ? C5B C6B H6B 122.1 . . ? C6D C1D C2D 124.1(11) . . ? C6D C1D H1D 118.0 . . ? C2D C1D H1D 118.0 . . ? C1D C2D C3D 111.3(11) . . ? C1D C2D H2D 124.4 . . ? C3D C2D H2D 124.4 . . ? C2D C3D H3D 116.7 . . ? C6D C5D H5D 122.2 . . ? C1D C6D C5D 122.8(13) . . ? C1D C6D H6D 118.6 . . ? C5D C6D H6D 118.6 . . ? C2C C1C C6C 120.0(5) . . ? C2C C1C H1C 120.0 . . ? C6C C1C H1C 120.0 . . ? C3C C2C C1C 119.6(5) . . ? C3C C2C H2C 120.2 . . ? C1C C2C H2C 120.2 . . ? C2C C3C C4C 120.0(5) . . ? C2C C3C H3C 120.0 . . ? C4C C3C H3C 120.0 . . ? C5C C4C C3C 120.3(5) . . ? C5C C4C H4C 119.9 . . ? C3C C4C H4C 119.9 . . ? C4C C5C C6C 119.9(5) . . ? C4C C5C H5C 120.1 . . ? C6C C5C H5C 120.1 . . ? C5C C6C C1C 120.1(5) . . ? C5C C6C H6C 119.9 . . ? C1C C6C H6C 119.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Zn1 Zn2 C50 80.63(9) . . . . ? N1 Zn1 Zn2 C50 -105.27(8) . . . . ? N2 Zn1 Zn2 C54 9.07(8) . . . . ? N1 Zn1 Zn2 C54 -176.84(8) . . . . ? N2 Zn1 Zn2 C51 161.13(9) . . . . ? N1 Zn1 Zn2 C51 -24.77(9) . . . . ? N2 Zn1 Zn2 C53 -56.23(8) . . . . ? N1 Zn1 Zn2 C53 117.87(7) . . . . ? N2 Zn1 Zn2 C52 -123.15(8) . . . . ? N1 Zn1 Zn2 C52 50.95(8) . . . . ? C1 P1 N1 C26 -168.16(10) . . . . ? C44 P1 N1 C26 -40.21(11) . . . . ? C38 P1 N1 C26 74.72(11) . . . . ? C1 P1 N1 Zn1 5.87(9) . . . . ? C44 P1 N1 Zn1 133.82(7) . . . . ? C38 P1 N1 Zn1 -111.25(8) . . . . ? N2 Zn1 N1 C26 163.37(8) . . . . ? Zn2 Zn1 N1 C26 -11.99(9) . . . . ? N2 Zn1 N1 P1 -11.26(9) . . . . ? Zn2 Zn1 N1 P1 173.38(5) . . . . ? C1 P2 N2 C14 -120.40(11) . . . . ? C2 P2 N2 C14 1.37(13) . . . . ? C8 P2 N2 C14 116.85(11) . . . . ? C1 P2 N2 Zn1 35.86(9) . . . . ? C2 P2 N2 Zn1 157.63(6) . . . . ? C8 P2 N2 Zn1 -86.88(7) . . . . ? N1 Zn1 N2 C14 148.06(8) . . . . ? Zn2 Zn1 N2 C14 -37.25(10) . . . . ? N1 Zn1 N2 P2 -11.36(8) . . . . ? Zn2 Zn1 N2 P2 163.33(4) . . . . ? N1 P1 C1 P2 24.71(11) . . . . ? C44 P1 C1 P2 -99.60(10) . . . . ? C38 P1 C1 P2 148.58(9) . . . . ? N2 P2 C1 P1 -48.13(11) . . . . ? C2 P2 C1 P1 -172.38(9) . . . . ? C8 P2 C1 P1 74.41(10) . . . . ? N2 P2 C2 C3 -94.35(11) . . . . ? C1 P2 C2 C3 31.70(12) . . . . ? C8 P2 C2 C3 147.79(10) . . . . ? N2 P2 C2 C7 82.81(11) . . . . ? C1 P2 C2 C7 -151.14(10) . . . . ? C8 P2 C2 C7 -35.04(12) . . . . ? C7 C2 C3 C4 0.66(19) . . . . ? P2 C2 C3 C4 177.84(10) . . . . ? C2 C3 C4 C5 -0.2(2) . . . . ? C3 C4 C5 C6 0.0(2) . . . . ? C4 C5 C6 C7 -0.3(2) . . . . ? C5 C6 C7 C2 0.7(2) . . . . ? C3 C2 C7 C6 -0.89(19) . . . . ? P2 C2 C7 C6 -178.09(10) . . . . ? N2 P2 C8 C13 16.94(12) . . . . ? C1 P2 C8 C13 -108.91(11) . . . . ? C2 P2 C8 C13 136.60(11) . . . . ? N2 P2 C8 C9 -168.01(10) . . . . ? C1 P2 C8 C9 66.13(12) . . . . ? C2 P2 C8 C9 -48.36(12) . . . . ? C13 C8 C9 C10 -0.3(2) . . . . ? P2 C8 C9 C10 -175.49(11) . . . . ? C8 C9 C10 C11 1.1(2) . . . . ? C9 C10 C11 C12 -1.0(2) . . . . ? C10 C11 C12 C13 0.1(2) . . . . ? C9 C8 C13 C12 -0.6(2) . . . . ? P2 C8 C13 C12 174.49(11) . . . . ? C11 C12 C13 C8 0.7(2) . . . . ? P2 N2 C14 C19 92.08(14) . . . . ? Zn1 N2 C14 C19 -65.35(14) . . . . ? P2 N2 C14 C15 -94.44(14) . . . . ? Zn1 N2 C14 C15 108.13(11) . . . . ? C19 C14 C15 C16 1.72(19) . . . . ? N2 C14 C15 C16 -171.80(12) . . . . ? C19 C14 C15 C20 177.79(12) . . . . ? N2 C14 C15 C20 4.27(19) . . . . ? C14 C15 C16 C17 0.8(2) . . . . ? C20 C15 C16 C17 -175.27(13) . . . . ? C15 C16 C17 C18 -2.1(2) . . . . ? C16 C17 C18 C19 0.9(2) . . . . ? C17 C18 C19 C14 1.6(2) . . . . ? C17 C18 C19 C23 -179.66(13) . . . . ? C15 C14 C19 C18 -2.90(19) . . . . ? N2 C14 C19 C18 170.60(12) . . . . ? C15 C14 C19 C23 178.41(12) . . . . ? N2 C14 C19 C23 -8.09(19) . . . . ? C16 C15 C20 C21 -34.97(19) . . . . ? C14 C15 C20 C21 149.01(14) . . . . ? C16 C15 C20 C22 89.40(15) . . . . ? C14 C15 C20 C22 -86.61(15) . . . . ? C18 C19 C23 C24 54.90(17) . . . . ? C14 C19 C23 C24 -126.40(14) . . . . ? C18 C19 C23 C25 -68.73(16) . . . . ? C14 C19 C23 C25 109.98(14) . . . . ? P1 N1 C26 C27 -94.09(13) . . . . ? Zn1 N1 C26 C27 90.97(12) . . . . ? P1 N1 C26 C31 91.84(13) . . . . ? Zn1 N1 C26 C31 -83.10(12) . . . . ? C31 C26 C27 C28 -2.70(18) . . . . ? N1 C26 C27 C28 -176.76(11) . . . . ? C31 C26 C27 C32 176.36(11) . . . . ? N1 C26 C27 C32 2.30(18) . . . . ? C26 C27 C28 C29 -0.8(2) . . . . ? C32 C27 C28 C29 -179.89(12) . . . . ? C27 C28 C29 C30 2.1(2) . . . . ? C28 C29 C30 C31 0.1(2) . . . . ? C29 C30 C31 C26 -3.5(2) . . . . ? C29 C30 C31 C35 172.30(13) . . . . ? C27 C26 C31 C30 4.78(18) . . . . ? N1 C26 C31 C30 178.85(11) . . . . ? C27 C26 C31 C35 -170.88(12) . . . . ? N1 C26 C31 C35 3.19(18) . . . . ? C28 C27 C32 C34 61.05(16) . . . . ? C26 C27 C32 C34 -118.01(13) . . . . ? C28 C27 C32 C33 -62.09(16) . . . . ? C26 C27 C32 C33 118.85(13) . . . . ? C30 C31 C35 C36 50.23(17) . . . . ? C26 C31 C35 C36 -134.12(13) . . . . ? C30 C31 C35 C37 -72.13(15) . . . . ? C26 C31 C35 C37 103.51(14) . . . . ? N1 P1 C38 C43 -121.20(12) . . . . ? C1 P1 C38 C43 118.00(12) . . . . ? C44 P1 C38 C43 -2.75(13) . . . . ? N1 P1 C38 C39 60.98(12) . . . . ? C1 P1 C38 C39 -59.81(11) . . . . ? C44 P1 C38 C39 179.44(10) . . . . ? C43 C38 C39 C40 2.0(2) . . . . ? P1 C38 C39 C40 179.94(11) . . . . ? C38 C39 C40 C41 -1.1(2) . . . . ? C39 C40 C41 C42 -0.3(2) . . . . ? C40 C41 C42 C43 0.8(2) . . . . ? C39 C38 C43 C42 -1.5(2) . . . . ? P1 C38 C43 C42 -179.23(11) . . . . ? C41 C42 C43 C38 0.1(2) . . . . ? N1 P1 C44 C49 -117.62(11) . . . . ? C1 P1 C44 C49 7.41(13) . . . . ? C38 P1 C44 C49 119.79(11) . . . . ? N1 P1 C44 C45 62.67(12) . . . . ? C1 P1 C44 C45 -172.30(10) . . . . ? C38 P1 C44 C45 -59.92(12) . . . . ? C49 C44 C45 C46 -0.33(19) . . . . ? P1 C44 C45 C46 179.38(10) . . . . ? C44 C45 C46 C47 -0.2(2) . . . . ? C45 C46 C47 C48 0.6(2) . . . . ? C46 C47 C48 C49 -0.4(2) . . . . ? C47 C48 C49 C44 -0.2(2) . . . . ? C45 C44 C49 C48 0.5(2) . . . . ? P1 C44 C49 C48 -179.20(11) . . . . ? C51 Zn2 C50 C54 116.08(13) . . . . ? C53 Zn2 C50 C54 37.29(8) . . . . ? C52 Zn2 C50 C54 79.04(9) . . . . ? Zn1 Zn2 C50 C54 -115.28(9) . . . . ? C54 Zn2 C50 C51 -116.08(13) . . . . ? C53 Zn2 C50 C51 -78.79(9) . . . . ? C52 Zn2 C50 C51 -37.03(8) . . . . ? Zn1 Zn2 C50 C51 128.64(8) . . . . ? C54 Zn2 C50 C55 122.59(16) . . . . ? C51 Zn2 C50 C55 -121.33(16) . . . . ? C53 Zn2 C50 C55 159.88(14) . . . . ? C52 Zn2 C50 C55 -158.37(14) . . . . ? Zn1 Zn2 C50 C55 7.31(18) . . . . ? C54 C50 C51 C52 -0.42(15) . . . . ? C55 C50 C51 C52 -179.10(14) . . . . ? Zn2 C50 C51 C52 63.33(10) . . . . ? C54 C50 C51 C56 174.10(13) . . . . ? C55 C50 C51 C56 -4.6(2) . . . . ? Zn2 C50 C51 C56 -122.14(14) . . . . ? C54 C50 C51 Zn2 -63.76(9) . . . . ? C55 C50 C51 Zn2 117.57(15) . . . . ? C50 Zn2 C51 C52 -117.07(12) . . . . ? C54 Zn2 C51 C52 -79.28(9) . . . . ? C53 Zn2 C51 C52 -37.33(8) . . . . ? Zn1 Zn2 C51 C52 118.45(9) . . . . ? C54 Zn2 C51 C50 37.79(9) . . . . ? C53 Zn2 C51 C50 79.73(9) . . . . ? C52 Zn2 C51 C50 117.07(12) . . . . ? Zn1 Zn2 C51 C50 -124.48(9) . . . . ? C50 Zn2 C51 C56 121.55(18) . . . . ? C54 Zn2 C51 C56 159.33(16) . . . . ? C53 Zn2 C51 C56 -158.72(16) . . . . ? C52 Zn2 C51 C56 -121.39(17) . . . . ? Zn1 Zn2 C51 C56 -2.9(2) . . . . ? C50 C51 C52 C53 0.35(16) . . . . ? C56 C51 C52 C53 -174.22(13) . . . . ? Zn2 C51 C52 C53 63.02(10) . . . . ? C50 C51 C52 C57 177.69(13) . . . . ? C56 C51 C52 C57 3.1(2) . . . . ? Zn2 C51 C52 C57 -119.64(14) . . . . ? C50 C51 C52 Zn2 -62.67(10) . . . . ? C56 C51 C52 Zn2 122.76(14) . . . . ? C50 Zn2 C52 C51 37.33(8) . . . . ? C54 Zn2 C52 C51 79.40(9) . . . . ? C53 Zn2 C52 C51 116.80(12) . . . . ? Zn1 Zn2 C52 C51 -129.40(8) . . . . ? C50 Zn2 C52 C53 -79.48(9) . . . . ? C54 Zn2 C52 C53 -37.41(9) . . . . ? C51 Zn2 C52 C53 -116.80(12) . . . . ? Zn1 Zn2 C52 C53 113.79(9) . . . . ? C50 Zn2 C52 C57 157.17(15) . . . . ? C54 Zn2 C52 C57 -160.76(16) . . . . ? C51 Zn2 C52 C57 119.85(17) . . . . ? C53 Zn2 C52 C57 -123.35(18) . . . . ? Zn1 Zn2 C52 C57 -9.56(18) . . . . ? C51 C52 C53 C54 -0.14(16) . . . . ? C57 C52 C53 C54 -177.39(14) . . . . ? Zn2 C52 C53 C54 62.73(10) . . . . ? C51 C52 C53 C58 177.34(14) . . . . ? C57 C52 C53 C58 0.1(2) . . . . ? Zn2 C52 C53 C58 -119.78(15) . . . . ? C51 C52 C53 Zn2 -62.88(10) . . . . ? C57 C52 C53 Zn2 119.87(15) . . . . ? C50 Zn2 C53 C54 -37.44(8) . . . . ? C51 Zn2 C53 C54 -79.48(9) . . . . ? C52 Zn2 C53 C54 -116.72(13) . . . . ? Zn1 Zn2 C53 C54 119.68(8) . . . . ? C50 Zn2 C53 C52 79.28(10) . . . . ? C54 Zn2 C53 C52 116.72(13) . . . . ? C51 Zn2 C53 C52 37.24(9) . . . . ? Zn1 Zn2 C53 C52 -123.61(8) . . . . ? C50 Zn2 C53 C58 -158.29(14) . . . . ? C54 Zn2 C53 C58 -120.85(16) . . . . ? C51 Zn2 C53 C58 159.67(15) . . . . ? C52 Zn2 C53 C58 122.43(17) . . . . ? Zn1 Zn2 C53 C58 -1.18(16) . . . . ? C51 C50 C54 C53 0.33(15) . . . . ? C55 C50 C54 C53 178.99(14) . . . . ? Zn2 C50 C54 C53 -63.63(10) . . . . ? C51 C50 C54 C59 -179.31(13) . . . . ? C55 C50 C54 C59 -0.7(2) . . . . ? Zn2 C50 C54 C59 116.73(14) . . . . ? C51 C50 C54 Zn2 63.96(9) . . . . ? C55 C50 C54 Zn2 -117.38(15) . . . . ? C52 C53 C54 C50 -0.12(16) . . . . ? C58 C53 C54 C50 -177.63(14) . . . . ? Zn2 C53 C54 C50 63.09(10) . . . . ? C52 C53 C54 C59 179.53(13) . . . . ? C58 C53 C54 C59 2.0(2) . . . . ? Zn2 C53 C54 C59 -117.26(14) . . . . ? C52 C53 C54 Zn2 -63.20(10) . . . . ? C58 C53 C54 Zn2 119.28(15) . . . . ? C51 Zn2 C54 C50 -37.76(8) . . . . ? C53 Zn2 C54 C50 -116.80(12) . . . . ? C52 Zn2 C54 C50 -79.48(9) . . . . ? Zn1 Zn2 C54 C50 127.60(8) . . . . ? C50 Zn2 C54 C53 116.80(12) . . . . ? C51 Zn2 C54 C53 79.04(9) . . . . ? C52 Zn2 C54 C53 37.32(8) . . . . ? Zn1 Zn2 C54 C53 -115.61(8) . . . . ? C50 Zn2 C54 C59 -121.91(16) . . . . ? C51 Zn2 C54 C59 -159.67(15) . . . . ? C53 Zn2 C54 C59 121.29(16) . . . . ? C52 Zn2 C54 C59 158.61(15) . . . . ? Zn1 Zn2 C54 C59 5.68(17) . . . . ? C6A C1A C2A C3A 1.6(4) . . . . ? C1A C2A C3A C4A -0.6(3) . . . . ? C2A C3A C4A C5A -0.3(3) . . . . ? C3A C4A C5A C6A 0.3(3) . . . . ? C2A C1A C6A C5A -1.7(3) . . . . ? C4A C5A C6A C1A 0.8(3) . . . . ? C6B C1B C2B C3B 0(3) . . . . ? C1B C2B C3B C4B 1(3) . . . . ? C2B C3B C4B C5B 0(2) . . . . ? C3B C4B C5B C6B -1(2) . . . . ? C2B C1B C6B C5B -1(2) . . . . ? C4B C5B C6B C1B 2(3) . . . . ? C6D C1D C2D C3D 1(3) . . . . ? C2D C1D C6D C5D 1(3) . . . . ? C6C C1C C2C C3C -4.2(16) . . . . ? C1C C2C C3C C4C 0.9(16) . . . . ? C2C C3C C4C C5C 2(2) . . . . ? C3C C4C C5C C6C -2.1(19) . . . . ? C4C C5C C6C C1C -1.2(16) . . . . ? C2C C1C C6C C5C 4.4(18) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 30.70 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.556 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.064 # Attachment '1.CIF' data_sg087_2 _database_code_depnum_ccdc_archive 'CCDC 785388' #TrackingRef '1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C95 H86 N4 P4 Zn2' _chemical_formula_weight 1538.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.7145(15) _cell_length_b 9.7542(5) _cell_length_c 29.716(2) _cell_angle_alpha 90.00 _cell_angle_beta 119.1590(10) _cell_angle_gamma 90.00 _cell_volume 7774.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 101(2) _cell_measurement_reflns_used 9995 _cell_measurement_theta_min 2.222 _cell_measurement_theta_max 28.297 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 0.750 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_T_max 0.929 _exptl_absorpt_process_details ; Bruker SADABS (Version 2008/1) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 101(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49120 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8939 _reflns_number_gt 7016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1, Diamond 3.1' _computing_publication_material SHELXTL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+8.9122P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8939 _refine_ls_number_parameters 680 _refine_ls_number_restraints 118 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0913 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.017390(8) 0.13543(2) 0.222485(8) 0.02331(7) Uani 1 1 d . . . P1 P 0.117553(18) 0.19236(5) 0.241689(18) 0.01918(10) Uani 1 1 d . . . P2 P 0.026812(19) 0.27964(5) 0.142669(18) 0.02145(11) Uani 1 1 d . . . N1 N -0.01120(6) 0.16997(17) 0.14543(6) 0.0257(4) Uani 1 1 d . A . N2 N 0.08621(6) 0.05641(15) 0.23861(6) 0.0219(3) Uani 1 1 d . B . C1 C 0.07253(7) 0.31172(19) 0.20549(7) 0.0217(4) Uani 1 1 d . B . H1 H 0.0809(8) 0.398(2) 0.2143(8) 0.024(5) Uiso 1 1 d . . . C2 C -0.0598(4) 0.1152(13) 0.1092(4) 0.017(2) Uani 0.50 1 d PD A 1 C3 C -0.0836(4) 0.1603(9) 0.0580(5) 0.0242(19) Uani 0.50 1 d PD A 1 H3 H -0.0674 0.2241 0.0469 0.029 Uiso 0.50 1 calc PR A 1 C4 C -0.1308(4) 0.1122(8) 0.0233(3) 0.030(2) Uani 0.50 1 d PD A 1 H4 H -0.1466 0.1432 -0.0114 0.036 Uiso 0.50 1 calc PR A 1 C5 C -0.1551(4) 0.0199(9) 0.0385(4) 0.031(2) Uani 0.50 1 d PD A 1 H5 H -0.1876 -0.0115 0.0147 0.038 Uiso 0.50 1 calc PR A 1 C6 C -0.1320(4) -0.0262(10) 0.0885(5) 0.0269(18) Uani 0.50 1 d PD A 1 H6 H -0.1486 -0.0901 0.0990 0.032 Uiso 0.50 1 calc PR A 1 C7 C -0.0844(5) 0.0192(12) 0.1241(4) 0.0187(17) Uani 0.50 1 d PD A 1 H7 H -0.0686 -0.0149 0.1584 0.022 Uiso 0.50 1 calc PR A 1 C2A C -0.0568(4) 0.1395(13) 0.1030(5) 0.020(2) Uani 0.50 1 d PD A 2 C3A C -0.0795(4) 0.1937(9) 0.0536(4) 0.0191(16) Uani 0.50 1 d PD A 2 H3A H -0.0621 0.2579 0.0442 0.023 Uiso 0.50 1 calc PR A 2 C4A C -0.1281(4) 0.1543(8) 0.0173(3) 0.0237(17) Uani 0.50 1 d PD A 2 H4A H -0.1431 0.1922 -0.0164 0.028 Uiso 0.50 1 calc PR A 2 C5A C -0.1542(4) 0.0612(8) 0.0300(4) 0.027(2) Uani 0.50 1 d PD A 2 H5A H -0.1872 0.0353 0.0054 0.033 Uiso 0.50 1 calc PR A 2 C6A C -0.1316(5) 0.0062(10) 0.0794(5) 0.029(2) Uani 0.50 1 d PD A 2 H6A H -0.1490 -0.0585 0.0886 0.035 Uiso 0.50 1 calc PR A 2 C7A C -0.0840(5) 0.0452(12) 0.1148(4) 0.021(2) Uani 0.50 1 d PD A 2 H7A H -0.0691 0.0068 0.1484 0.025 Uiso 0.50 1 calc PR A 2 C8 C 0.10396(8) -0.0697(2) 0.26297(8) 0.0269(4) Uani 1 1 d . . . C9 C 0.06981(9) -0.1775(2) 0.24980(10) 0.0379(5) Uani 1 1 d . B . H9 H 0.0358 -0.1628 0.2251 0.045 Uiso 1 1 calc R . . C10 C 0.08499(11) -0.3054(2) 0.27241(13) 0.0535(7) Uani 1 1 d . . . H10 H 0.0612 -0.3772 0.2631 0.064 Uiso 1 1 calc R B . C11 C 0.13390(12) -0.3298(3) 0.30813(13) 0.0584(8) Uani 1 1 d . B . H11 H 0.1442 -0.4180 0.3231 0.070 Uiso 1 1 calc R . . C12 C 0.16761(11) -0.2244(3) 0.32180(12) 0.0542(8) Uani 1 1 d . . . H12 H 0.2014 -0.2403 0.3467 0.065 Uiso 1 1 calc R B . C13 C 0.15331(9) -0.0949(2) 0.30001(9) 0.0388(5) Uani 1 1 d . B . H13 H 0.1772 -0.0233 0.3104 0.047 Uiso 1 1 calc R . . C14 C 0.15284(7) 0.26181(18) 0.30663(7) 0.0237(4) Uani 0.50 1 d PD B 1 C15 C 0.1285(4) 0.2833(10) 0.3340(4) 0.029(3) Uani 0.50 1 d PD B 1 H15 H 0.0938 0.2650 0.3181 0.035 Uiso 0.50 1 calc PR B 1 C16 C 0.1530(5) 0.3316(14) 0.3850(4) 0.030(4) Uani 0.50 1 d PD B 1 H16 H 0.1351 0.3461 0.4032 0.037 Uiso 0.50 1 calc PR B 1 C17 C 0.2034(5) 0.3573(11) 0.4080(4) 0.034(2) Uani 0.50 1 d PD B 1 H17 H 0.2206 0.3893 0.4425 0.041 Uiso 0.50 1 calc PR B 1 C18 C 0.2291(3) 0.3371(7) 0.3812(4) 0.0343(17) Uani 0.50 1 d PD B 1 H18 H 0.2639 0.3548 0.3973 0.041 Uiso 0.50 1 calc PR B 1 C19 C 0.2038(4) 0.2907(9) 0.3304(4) 0.0329(19) Uani 0.50 1 d PD B 1 H19 H 0.2214 0.2786 0.3118 0.039 Uiso 0.50 1 calc PR B 1 C14A C 0.15284(7) 0.26181(18) 0.30663(7) 0.0237(4) Uani 0.50 1 d PD B 2 C15A C 0.1239(4) 0.3010(11) 0.3305(4) 0.0182(17) Uani 0.50 1 d PD B 2 H15A H 0.0886 0.3043 0.3109 0.022 Uiso 0.50 1 calc PR B 2 C16A C 0.1476(5) 0.3337(15) 0.3817(5) 0.035(4) Uani 0.50 1 d PD B 2 H16A H 0.1283 0.3599 0.3974 0.042 Uiso 0.50 1 calc PR B 2 C17A C 0.1991(5) 0.3294(12) 0.4113(4) 0.046(3) Uani 0.50 1 d PD B 2 H17A H 0.2148 0.3511 0.4470 0.055 Uiso 0.50 1 calc PR B 2 C18A C 0.2272(3) 0.2934(10) 0.3887(3) 0.065(3) Uani 0.50 1 d PD B 2 H18A H 0.2625 0.2934 0.4087 0.077 Uiso 0.50 1 calc PR B 2 C19A C 0.2047(4) 0.2571(10) 0.3370(4) 0.047(3) Uani 0.50 1 d PD B 2 H19A H 0.2247 0.2290 0.3222 0.057 Uiso 0.50 1 calc PR B 2 C20 C 0.16260(7) 0.15608(18) 0.22035(7) 0.0218(4) Uani 1 1 d . B . C21 C 0.16350(7) 0.02840(19) 0.19984(7) 0.0249(4) Uani 1 1 d . . . H21 H 0.1412 -0.0413 0.1983 0.030 Uiso 1 1 calc R B . C22 C 0.19643(8) 0.0018(2) 0.18158(8) 0.0294(4) Uani 1 1 d . B . H22 H 0.1965 -0.0855 0.1674 0.035 Uiso 1 1 calc R . . C23 C 0.22922(8) 0.1024(2) 0.18402(9) 0.0344(5) Uani 1 1 d . . . H23 H 0.2524 0.0836 0.1724 0.041 Uiso 1 1 calc R B . C24 C 0.22819(8) 0.2310(2) 0.20348(10) 0.0368(5) Uani 1 1 d . B . H24 H 0.2505 0.3004 0.2049 0.044 Uiso 1 1 calc R . . C25 C 0.19470(8) 0.2581(2) 0.22084(9) 0.0315(5) Uani 1 1 d . . . H25 H 0.1935 0.3471 0.2332 0.038 Uiso 1 1 calc R B . C26 C 0.05266(7) 0.2172(2) 0.10326(7) 0.0244(4) Uani 1 1 d . B . C27 C 0.03793(8) 0.0919(2) 0.07772(8) 0.0313(5) Uani 1 1 d . . . H27 H 0.0120 0.0407 0.0786 0.038 Uiso 1 1 calc R B . C28 C 0.06126(8) 0.0416(2) 0.05082(8) 0.0374(5) Uani 1 1 d . B . H28 H 0.0508 -0.0431 0.0329 0.045 Uiso 1 1 calc R . . C29 C 0.09918(9) 0.1138(2) 0.05011(8) 0.0368(5) Uani 1 1 d . . . H29 H 0.1151 0.0786 0.0320 0.044 Uiso 1 1 calc R B . C30 C 0.11428(9) 0.2377(2) 0.07560(9) 0.0360(5) Uani 1 1 d . B . H30 H 0.1405 0.2876 0.0749 0.043 Uiso 1 1 calc R . . C31 C 0.09127(8) 0.2897(2) 0.10215(8) 0.0299(5) Uani 1 1 d . . . H31 H 0.1018 0.3749 0.1196 0.036 Uiso 1 1 calc R B . C32 C -0.0081(3) 0.4317(9) 0.1141(4) 0.0175(15) Uani 0.50 1 d PD B 1 C33 C -0.0155(2) 0.4804(7) 0.0671(3) 0.0217(14) Uani 0.50 1 d PD B 1 H33 H -0.0020 0.4313 0.0491 0.026 Uiso 0.50 1 calc PR B 1 C34 C -0.0423(2) 0.5997(7) 0.0460(3) 0.0371(16) Uani 0.50 1 d PD B 1 H34 H -0.0470 0.6317 0.0137 0.045 Uiso 0.50 1 calc PR B 1 C35 C -0.0621(3) 0.6721(7) 0.0718(3) 0.0480(18) Uani 0.50 1 d PD B 1 H35 H -0.0805 0.7539 0.0574 0.058 Uiso 0.50 1 calc PR B 1 C36 C -0.0551(3) 0.6246(9) 0.1186(3) 0.042(2) Uani 0.50 1 d PD B 1 H36 H -0.0686 0.6743 0.1365 0.050 Uiso 0.50 1 calc PR B 1 C37 C -0.0286(4) 0.5049(10) 0.1398(4) 0.0246(18) Uani 0.50 1 d PD B 1 H37 H -0.0243 0.4726 0.1719 0.030 Uiso 0.50 1 calc PR B 1 C32A C 0.0025(3) 0.4551(8) 0.1174(4) 0.0163(15) Uani 0.50 1 d PD B 2 C33A C -0.0017(2) 0.5094(7) 0.0721(3) 0.0226(14) Uani 0.50 1 d PD B 2 H33A H 0.0109 0.4600 0.0533 0.027 Uiso 0.50 1 calc PR B 2 C34A C -0.0243(2) 0.6351(6) 0.0545(3) 0.0306(13) Uani 0.50 1 d PD B 2 H34A H -0.0274 0.6719 0.0234 0.037 Uiso 0.50 1 calc PR B 2 C35A C -0.0424(2) 0.7075(6) 0.0817(3) 0.0303(13) Uani 0.50 1 d PD B 2 H35A H -0.0574 0.7947 0.0697 0.036 Uiso 0.50 1 calc PR B 2 C36A C -0.0387(3) 0.6540(9) 0.1262(3) 0.0334(18) Uani 0.50 1 d PD B 2 H36A H -0.0514 0.7038 0.1449 0.040 Uiso 0.50 1 calc PR B 2 C37A C -0.0165(4) 0.5269(11) 0.1439(4) 0.028(2) Uani 0.50 1 d PD B 2 H37A H -0.0144 0.4893 0.1744 0.034 Uiso 0.50 1 calc PR B 2 C1S C 0.10312(14) 0.6906(4) 0.13114(15) 0.0501(19) Uani 0.60 1 d PG C 3 H1S H 0.0781 0.7320 0.1367 0.060 Uiso 0.30 1 calc PR C 3 C2S C 0.14881(17) 0.6547(6) 0.17270(11) 0.048(4) Uani 0.60 1 d PG C 3 H2S H 0.1552 0.6705 0.2069 0.058 Uiso 0.60 1 d PG C 3 C3S C 0.18545(14) 0.5952(6) 0.16394(11) 0.0422(15) Uani 0.60 1 d PG C 3 H3S H 0.2168 0.5716 0.1924 0.051 Uiso 0.60 1 d PG C 3 C4S C 0.17641(12) 0.5705(4) 0.11417(13) 0.0396(13) Uani 0.60 1 d PG C 3 H4S H 0.2014 0.5303 0.1083 0.047 Uiso 0.30 1 calc PR C 3 C5S C 0.13025(12) 0.6053(4) 0.07292(10) 0.0426(13) Uani 0.60 1 d PG C 3 H5S H 0.1235 0.5875 0.0387 0.051 Uiso 0.60 1 d PG C 3 C6S C 0.09426(11) 0.6652(4) 0.08129(12) 0.0426(13) Uani 0.60 1 d PG C 3 H6S H 0.0630 0.6896 0.0527 0.051 Uiso 0.60 1 d PG C 3 C7SA C 0.06297(18) 0.7570(6) 0.1358(2) 0.044(2) Uani 0.30 1 d PG C 3 H7S1 H 0.0346 0.7726 0.1014 0.066 Uiso 0.30 1 d PG C 3 H7S2 H 0.0747 0.8451 0.1536 0.066 Uiso 0.30 1 d PG C 3 H7S3 H 0.0526 0.6981 0.1556 0.066 Uiso 0.30 1 d PG C 3 C7SB C 0.21465(16) 0.5135(6) 0.1040(2) 0.049(2) Uani 0.30 1 d PG C 3 H7S4 H 0.2013 0.5044 0.0667 0.073 Uiso 0.30 1 d PG C 3 H7S5 H 0.2248 0.4232 0.1202 0.073 Uiso 0.30 1 d PG C 3 H7S6 H 0.2436 0.5748 0.1181 0.073 Uiso 0.30 1 d PG C 3 C1X C 0.1562(2) 0.6007(5) 0.0859(2) 0.056(3) Uani 0.40 1 d PG D 4 H1X H 0.1589 0.5842 0.0559 0.067 Uiso 0.10 1 calc PR D 4 C2X C 0.19400(18) 0.5602(7) 0.1335(3) 0.071(4) Uani 0.40 1 d PG D 4 H2X H 0.2228 0.5163 0.1362 0.085 Uiso 0.40 1 d PG D 4 C3X C 0.1901(3) 0.5833(10) 0.1775(2) 0.064(4) Uani 0.40 1 d PG D 4 H3X H 0.2159 0.5546 0.2102 0.077 Uiso 0.40 1 d PG D 4 C4X C 0.1482(3) 0.6486(9) 0.1733(2) 0.072(8) Uani 0.40 1 d PG D 4 H4X H 0.1457 0.6654 0.2034 0.087 Uiso 0.30 1 calc PR D 4 C5X C 0.1098(2) 0.6898(8) 0.1257(3) 0.061(3) Uani 0.40 1 d PG D 4 H5X H 0.0810 0.7338 0.1229 0.073 Uiso 0.40 1 d PG D 4 C6X C 0.11461(19) 0.6648(7) 0.0819(2) 0.054(3) Uani 0.40 1 d PG D 4 H6X H 0.0888 0.6926 0.0490 0.065 Uiso 0.40 1 d PG D 4 C7XA C 0.1618(3) 0.5745(8) 0.0418(3) 0.070(3) Uani 0.30 1 d PG D 4 H7X1 H 0.1942 0.5311 0.0527 0.105 Uiso 0.30 1 d PG D 4 H7X2 H 0.1601 0.6612 0.0243 0.105 Uiso 0.30 1 d PG D 4 H7X3 H 0.1351 0.5134 0.0181 0.105 Uiso 0.30 1 d PG D 4 C7XB C 0.1440(5) 0.6677(14) 0.2184(3) 0.076(10) Uiso 0.10 1 d PG D 4 H7X4 H 0.1127 0.7150 0.2094 0.114 Uiso 0.10 1 d PG D 4 H7X5 H 0.1721 0.7231 0.2433 0.114 Uiso 0.10 1 d PG D 4 H7X6 H 0.1444 0.5784 0.2337 0.114 Uiso 0.10 1 d PG D 4 C1T C 0.2881(3) 0.7918(8) 0.5073(3) 0.060(5) Uiso 0.20 1 d PG . 4 C2T C 0.2740(3) 0.7099(9) 0.4634(3) 0.048(3) Uiso 0.20 1 d PG . 4 H2T H 0.2950 0.7014 0.4485 0.058 Uiso 0.20 1 d PG . 4 C3T C 0.2284(3) 0.6415(9) 0.4424(3) 0.041(3) Uiso 0.20 1 d PG . 4 H3T H 0.2182 0.5860 0.4127 0.049 Uiso 0.20 1 d PG . 4 C4T C 0.1979(3) 0.6537(10) 0.4643(3) 0.040(6) Uiso 0.20 1 d PG . 4 H4T H 0.1671 0.6060 0.4497 0.048 Uiso 0.20 1 d PG . 4 C5T C 0.2120(3) 0.7347(12) 0.5074(4) 0.059(3) Uiso 0.20 1 d PGU . 4 H5T H 0.1908 0.7433 0.5221 0.071 Uiso 0.20 1 d PG . 4 C6T C 0.2576(3) 0.8039(11) 0.5292(3) 0.047(5) Uiso 0.20 1 d PG . 4 H6T H 0.2676 0.8591 0.5590 0.056 Uiso 0.20 1 d PG . 4 C7T C 0.3359(3) 0.8629(12) 0.5292(4) 0.052(3) Uiso 0.20 1 d PGU . 4 H7T1 H 0.3511 0.8476 0.5073 0.078 Uiso 0.20 1 d PG . 4 H7T2 H 0.3580 0.8275 0.5639 0.078 Uiso 0.20 1 d PG . 4 H7T3 H 0.3307 0.9614 0.5311 0.078 Uiso 0.20 1 d PG . 4 C1U C 0.2822(3) 0.8239(9) 0.5048(4) 0.038(3) Uiso 0.20 1 d PG E -6 C2U C 0.2754(4) 0.7949(11) 0.5463(4) 0.041(4) Uiso 0.20 1 d PG E -6 H2U H 0.2974 0.8333 0.5791 0.049 Uiso 0.20 1 d PG E -6 C3U C 0.2367(4) 0.7095(12) 0.5408(5) 0.054(4) Uiso 0.20 1 d PG E -6 H3U H 0.2323 0.6899 0.5697 0.064 Uiso 0.20 1 d PG E -6 C4U C 0.2044(4) 0.6534(11) 0.4930(5) 0.061(4) Uiso 0.20 1 d PG E -6 H4U H 0.1779 0.5956 0.4890 0.073 Uiso 0.20 1 d PG E -6 C5U C 0.2111(4) 0.6820(11) 0.4510(4) 0.046(3) Uiso 0.20 1 d PG E -6 H5U H 0.1893 0.6434 0.4183 0.055 Uiso 0.20 1 d PG E -6 C6U C 0.2497(4) 0.7672(10) 0.4569(4) 0.056(3) Uiso 0.20 1 d PGU E -6 H6U H 0.2541 0.7870 0.4280 0.067 Uiso 0.20 1 d PG E -6 C7U C 0.3240(4) 0.9162(11) 0.5089(4) 0.051(3) Uiso 0.20 1 d PGU E -6 H7U1 H 0.3229 0.9208 0.4754 0.077 Uiso 0.20 1 d PG E -6 H7U2 H 0.3563 0.8786 0.5346 0.077 Uiso 0.20 1 d PG E -6 H7U3 H 0.3199 1.0084 0.5193 0.077 Uiso 0.20 1 d PG E -6 C1V C 0.2271(5) 0.7172(16) 0.4905(5) 0.027(4) Uiso 0.10 1 d PGU F -7 C2V C 0.2341(5) 0.7027(16) 0.4483(4) 0.042(4) Uiso 0.10 1 d PGU F -7 H2V H 0.2095 0.6580 0.4182 0.050 Uiso 0.10 1 d PG F -7 C3V C 0.2772(6) 0.7534(17) 0.4495(5) 0.032(4) Uiso 0.10 1 d PGU F -7 H3V H 0.2819 0.7435 0.4204 0.039 Uiso 0.10 1 d PG F -7 C4V C 0.3133(5) 0.8187(17) 0.4937(6) 0.033(4) Uiso 0.10 1 d PGU F -7 H4V H 0.3428 0.8529 0.4949 0.040 Uiso 0.10 1 d PG F -7 C5V C 0.3060(6) 0.834(2) 0.5362(6) 0.050(15) Uiso 0.10 1 d PG F -7 H5V H 0.3304 0.8790 0.5662 0.060 Uiso 0.10 1 d PG F -7 C6V C 0.2632(7) 0.783(2) 0.5347(5) 0.029(8) Uiso 0.10 1 d PG F -7 H6V H 0.2585 0.7925 0.5638 0.034 Uiso 0.10 1 d PG F -7 C7V C 0.1809(6) 0.665(2) 0.4903(9) 0.044(7) Uiso 0.10 1 d PG F -7 H7V1 H 0.1831 0.6832 0.5238 0.065 Uiso 0.10 1 d PG F -7 H7V2 H 0.1780 0.5655 0.4840 0.065 Uiso 0.10 1 d PG F -7 H7V3 H 0.1515 0.7107 0.4631 0.065 Uiso 0.10 1 d PG F -7 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 0.01903(12) 0.02435(12) 0.02175(11) -0.00023(9) 0.00618(9) -0.00076(9) P1 0.0186(2) 0.0157(2) 0.0190(2) 0.00014(17) 0.00586(19) -0.00247(18) P2 0.0233(3) 0.0193(2) 0.0169(2) -0.00024(18) 0.0060(2) 0.00369(19) N1 0.0211(8) 0.0286(9) 0.0192(8) -0.0031(6) 0.0034(7) -0.0007(7) N2 0.0195(8) 0.0170(7) 0.0264(8) 0.0022(6) 0.0090(7) -0.0012(6) C1 0.0244(10) 0.0155(8) 0.0196(9) -0.0015(7) 0.0063(8) -0.0016(7) C2 0.015(3) 0.021(5) 0.011(3) -0.001(3) 0.004(3) -0.001(3) C3 0.026(3) 0.026(4) 0.025(3) -0.001(3) 0.016(3) -0.006(3) C4 0.030(4) 0.040(5) 0.017(3) -0.001(3) 0.008(2) 0.002(4) C5 0.020(3) 0.040(5) 0.031(5) -0.011(4) 0.010(3) -0.006(3) C6 0.022(3) 0.026(4) 0.036(4) -0.008(3) 0.016(3) -0.011(3) C7 0.022(3) 0.014(4) 0.022(4) -0.001(3) 0.012(3) -0.006(3) C2A 0.021(3) 0.015(4) 0.030(5) -0.003(3) 0.018(3) -0.004(2) C3A 0.015(3) 0.022(4) 0.018(3) 0.001(3) 0.006(2) -0.004(2) C4A 0.016(3) 0.031(4) 0.020(3) 0.000(3) 0.005(2) 0.004(3) C5A 0.020(3) 0.034(5) 0.024(3) -0.006(3) 0.008(2) -0.003(3) C6A 0.030(3) 0.025(4) 0.039(5) -0.006(3) 0.022(4) -0.011(3) C7A 0.027(3) 0.016(5) 0.020(3) 0.006(2) 0.012(3) -0.001(3) C8 0.0324(11) 0.0198(9) 0.0365(11) 0.0054(8) 0.0231(10) 0.0020(8) C9 0.0397(13) 0.0249(10) 0.0578(15) 0.0032(10) 0.0306(12) -0.0018(9) C10 0.0663(19) 0.0222(11) 0.095(2) 0.0104(13) 0.0568(18) -0.0010(12) C11 0.078(2) 0.0315(13) 0.093(2) 0.0342(14) 0.0626(19) 0.0219(13) C12 0.0509(16) 0.0486(15) 0.0730(19) 0.0389(14) 0.0380(15) 0.0232(13) C13 0.0361(13) 0.0328(12) 0.0482(14) 0.0188(10) 0.0211(11) 0.0064(10) C14 0.0238(10) 0.0208(9) 0.0196(9) -0.0005(7) 0.0051(8) -0.0033(7) C15 0.027(5) 0.016(3) 0.030(5) 0.005(3) 0.004(3) -0.009(3) C16 0.048(8) 0.032(7) 0.010(4) -0.004(3) 0.013(4) -0.009(4) C17 0.036(4) 0.023(3) 0.023(3) 0.004(2) -0.001(3) -0.013(3) C18 0.027(3) 0.026(3) 0.035(3) 0.002(2) 0.003(2) -0.006(2) C19 0.033(4) 0.021(2) 0.033(4) 0.002(2) 0.006(3) 0.000(2) C14A 0.0238(10) 0.0208(9) 0.0196(9) -0.0005(7) 0.0051(8) -0.0033(7) C15A 0.023(4) 0.020(3) 0.013(3) 0.001(3) 0.011(3) -0.004(3) C16A 0.023(5) 0.035(7) 0.041(7) -0.002(5) 0.011(4) -0.014(4) C17A 0.040(5) 0.071(8) 0.021(4) -0.017(4) 0.010(4) -0.006(5) C18A 0.022(3) 0.119(10) 0.033(4) -0.030(5) -0.001(3) -0.002(5) C19A 0.018(3) 0.087(8) 0.029(4) -0.022(5) 0.005(3) 0.007(4) C20 0.0195(9) 0.0188(9) 0.0227(9) 0.0020(7) 0.0069(8) -0.0013(7) C21 0.0249(10) 0.0180(9) 0.0280(10) -0.0001(7) 0.0101(8) -0.0043(7) C22 0.0330(11) 0.0192(9) 0.0339(11) -0.0007(8) 0.0146(9) 0.0022(8) C23 0.0311(12) 0.0282(11) 0.0491(13) 0.0023(10) 0.0236(11) 0.0031(9) C24 0.0313(12) 0.0245(10) 0.0609(15) -0.0023(10) 0.0275(12) -0.0058(9) C25 0.0301(11) 0.0197(9) 0.0472(13) -0.0037(9) 0.0207(10) -0.0035(8) C26 0.0273(10) 0.0222(9) 0.0186(9) 0.0012(7) 0.0071(8) 0.0083(8) C27 0.0240(11) 0.0294(10) 0.0299(11) -0.0067(9) 0.0048(9) 0.0060(8) C28 0.0352(12) 0.0335(12) 0.0311(11) -0.0096(9) 0.0064(10) 0.0144(10) C29 0.0421(13) 0.0393(12) 0.0301(11) 0.0004(9) 0.0184(10) 0.0172(10) C30 0.0483(14) 0.0300(11) 0.0394(12) 0.0078(9) 0.0291(11) 0.0107(10) C31 0.0420(13) 0.0205(10) 0.0289(10) 0.0031(8) 0.0186(10) 0.0070(9) C32 0.015(3) 0.014(3) 0.020(3) -0.004(2) 0.006(3) -0.010(2) C33 0.020(3) 0.019(3) 0.025(2) 0.000(2) 0.009(3) 0.000(2) C34 0.044(4) 0.038(4) 0.028(3) 0.013(3) 0.016(3) 0.016(3) C35 0.058(5) 0.040(4) 0.047(4) 0.016(3) 0.026(4) 0.027(3) C36 0.051(6) 0.041(5) 0.044(5) 0.010(3) 0.032(5) 0.019(4) C37 0.027(5) 0.024(3) 0.027(3) 0.001(2) 0.016(3) 0.004(3) C32A 0.010(3) 0.011(3) 0.022(3) -0.001(2) 0.004(2) -0.003(2) C33A 0.025(4) 0.020(3) 0.026(3) 0.002(2) 0.014(3) -0.002(2) C34A 0.033(4) 0.024(3) 0.034(3) 0.009(2) 0.016(3) 0.004(2) C35A 0.027(3) 0.019(3) 0.036(3) 0.004(2) 0.008(3) 0.006(2) C36A 0.030(4) 0.032(4) 0.032(3) -0.005(2) 0.011(3) 0.010(3) C37A 0.023(4) 0.031(4) 0.027(3) 0.004(3) 0.010(3) 0.001(3) C1S 0.063(5) 0.026(3) 0.065(5) -0.007(3) 0.034(5) -0.013(3) C2S 0.075(10) 0.037(6) 0.034(4) -0.001(3) 0.028(5) -0.026(5) C3S 0.048(4) 0.027(3) 0.039(3) 0.014(2) 0.012(2) -0.008(2) C4S 0.043(4) 0.027(3) 0.042(3) 0.012(2) 0.015(3) 0.006(2) C5S 0.039(4) 0.046(3) 0.037(2) 0.012(2) 0.014(3) 0.001(3) C6S 0.038(3) 0.032(2) 0.052(3) 0.011(2) 0.018(3) 0.000(2) C7SA 0.059(5) 0.033(4) 0.055(5) -0.024(4) 0.038(5) -0.025(4) C7SB 0.035(5) 0.047(5) 0.059(5) -0.007(4) 0.018(4) -0.004(4) C1X 0.047(6) 0.024(3) 0.087(8) 0.017(4) 0.026(6) 0.005(4) C2X 0.036(5) 0.035(4) 0.110(11) 0.047(6) 0.010(6) 0.008(4) C3X 0.057(6) 0.029(5) 0.072(6) 0.021(5) 0.005(5) -0.016(4) C4X 0.053(13) 0.017(7) 0.120(14) 0.001(7) 0.021(10) -0.015(7) C5X 0.043(6) 0.027(6) 0.098(11) 0.008(6) 0.023(7) -0.001(4) C6X 0.028(5) 0.042(5) 0.068(6) 0.015(4) 0.004(4) 0.006(4) C7XA 0.088(8) 0.050(6) 0.076(7) 0.010(5) 0.043(7) -0.004(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N1 2.0417(16) . ? Zn1 N2 2.0746(16) . ? Zn1 Zn1 2.3490(5) 2 ? Zn1 P2 2.8909(6) . ? Zn1 P1 2.8962(5) . ? P1 N2 1.6149(16) . ? P1 C1 1.7249(19) . ? P1 C20 1.816(2) . ? P1 C14 1.8219(19) . ? P2 N1 1.6148(18) . ? P2 C1 1.7321(19) . ? P2 C32 1.784(9) . ? P2 C26 1.811(2) . ? P2 C32A 1.872(8) . ? N1 C2A 1.385(12) . ? N1 C2 1.451(10) . ? N2 C8 1.396(2) . ? C1 H1 0.88(2) . ? C2 C3 1.401(11) . ? C2 C7 1.403(10) . ? C3 C4 1.388(11) . ? C3 H3 0.9500 . ? C4 C5 1.379(9) . ? C4 H4 0.9500 . ? C5 C6 1.372(10) . ? C5 H5 0.9500 . ? C6 C7 1.395(11) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C2A C3A 1.388(12) . ? C2A C7A 1.397(10) . ? C3A C4A 1.402(10) . ? C3A H3A 0.9500 . ? C4A C5A 1.382(8) . ? C4A H4A 0.9500 . ? C5A C6A 1.388(10) . ? C5A H5A 0.9500 . ? C6A C7A 1.375(11) . ? C6A H6A 0.9500 . ? C7A H7A 0.9500 . ? C8 C13 1.394(3) . ? C8 C9 1.400(3) . ? C9 C10 1.385(3) . ? C9 H9 0.9500 . ? C10 C11 1.373(4) . ? C10 H10 0.9500 . ? C11 C12 1.372(4) . ? C11 H11 0.9500 . ? C12 C13 1.389(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.363(11) . ? C14 C19 1.396(11) . ? C15 C16 1.403(11) . ? C15 H15 0.9500 . ? C16 C17 1.378(12) . ? C16 H16 0.9500 . ? C17 C18 1.381(12) . ? C17 H17 0.9500 . ? C18 C19 1.395(11) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C15A C16A 1.367(12) . ? C15A H15A 0.9500 . ? C16A C17A 1.385(12) . ? C16A H16A 0.9500 . ? C17A C18A 1.373(11) . ? C17A H17A 0.9500 . ? C18A C19A 1.389(10) . ? C18A H18A 0.9500 . ? C19A H19A 0.9500 . ? C20 C21 1.393(3) . ? C20 C25 1.396(3) . ? C21 C22 1.386(3) . ? C21 H21 0.9500 . ? C22 C23 1.383(3) . ? C22 H22 0.9500 . ? C23 C24 1.388(3) . ? C23 H23 0.9500 . ? C24 C25 1.382(3) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.393(3) . ? C26 C31 1.395(3) . ? C27 C28 1.397(3) . ? C27 H27 0.9500 . ? C28 C29 1.370(3) . ? C28 H28 0.9500 . ? C29 C30 1.381(3) . ? C29 H29 0.9500 . ? C30 C31 1.387(3) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.386(11) . ? C32 C37 1.399(12) . ? C33 C34 1.387(9) . ? C33 H33 0.9500 . ? C34 C35 1.385(9) . ? C34 H34 0.9500 . ? C35 C36 1.379(10) . ? C35 H35 0.9500 . ? C36 C37 1.387(11) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C32A C37A 1.378(12) . ? C32A C33A 1.392(11) . ? C33A C34A 1.380(9) . ? C33A H33A 0.9500 . ? C34A C35A 1.378(9) . ? C34A H34A 0.9500 . ? C35A C36A 1.375(10) . ? C35A H35A 0.9500 . ? C36A C37A 1.389(11) . ? C36A H36A 0.9500 . ? C37A H37A 0.9500 . ? C1S C2S 1.3887 . ? C1S C6S 1.3918 . ? C1S H1S 0.9500 . ? C2S C3S 1.3986 . ? C2S H2S 0.9497 . ? C3S C4S 1.3866 . ? C3S H3S 0.9500 . ? C4S C5S 1.3909 . ? C4S H4S 0.9500 . ? C5S C6S 1.3760 . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? C7SA H7S1 0.9800 . ? C7SA H7S2 0.9800 . ? C7SA H7S3 0.9799 . ? C7SB H7S4 0.9801 . ? C7SB H7S5 0.9800 . ? C7SB H7S6 0.9801 . ? C1X C6X 1.3732 . ? C1X C2X 1.3811 . ? C1X H1X 0.9500 . ? C2X C3X 1.3878 . ? C2X H2X 0.9499 . ? C3X C4X 1.3859 . ? C3X H3X 0.9500 . ? C4X C5X 1.3889 . ? C4X H4X 0.9500 . ? C5X C6X 1.4000 . ? C5X H5X 0.9499 . ? C6X H6X 0.9500 . ? C7XA H7X1 0.9801 . ? C7XA H7X2 0.9800 . ? C7XA H7X3 0.9800 . ? C7XB H7X4 0.9800 . ? C7XB H7X5 0.9800 . ? C7XB H7X6 0.9800 . ? C1T C5T 0.506(14) 7_566 ? C1T C4T 0.908(13) 7_566 ? C1T C6T 1.3813 . ? C1T C2T 1.4052 . ? C1T C7T 1.4596 . ? C1T C6T 1.591(12) 7_566 ? C1T C3T 1.912(14) 7_566 ? C2T C5T 0.930(14) 7_566 ? C2T C6T 1.101(14) 7_566 ? C2T C3T 1.3933 . ? C2T H2T 0.9500 . ? C3T C6T 0.910(11) 7_566 ? C3T C4T 1.3831 . ? C3T C1T 1.911(12) 7_566 ? C3T H3T 0.9499 . ? C4T C1T 0.908(12) 7_566 ? C4T C7T 1.156(15) 7_566 ? C4T C6T 1.349(13) 7_566 ? C4T C5T 1.3813 . ? C4T H4T 0.9501 . ? C5T C1T 0.506(12) 7_566 ? C5T C2T 0.930(18) 7_566 ? C5T C6T 1.3960 . ? C5T C7T 1.642(17) 7_566 ? C5T C6T 1.784(14) 7_566 ? C5T H5T 0.9499 . ? C6T C3T 0.910(12) 7_566 ? C6T C2T 1.101(15) 7_566 ? C6T C4T 1.349(16) 7_566 ? C6T C1T 1.591(12) 7_566 ? C6T C5T 1.784(13) 7_566 ? C6T C6T 1.882(12) 7_566 ? C6T H6T 0.9499 . ? C7T C4T 1.156(18) 7_566 ? C7T C5T 1.642(13) 7_566 ? C7T H7T1 0.9800 . ? C7T H7T2 0.9799 . ? C7T H7T3 0.9800 . ? C1U C2U 1.3776 . ? C1U C6U 1.3948 . ? C1U C7U 1.5243 . ? C2U C3U 1.3961 . ? C2U H2U 0.9501 . ? C3U C4U 1.3897 . ? C3U H3U 0.9500 . ? C4U C5U 1.3876 . ? C4U H4U 0.9499 . ? C5U C6U 1.3880 . ? C5U H5U 0.9499 . ? C6U H6U 0.9500 . ? C7U H7U1 0.9800 . ? C7U H7U2 0.9800 . ? C7U H7U3 0.9800 . ? C1V C2V 1.3821 . ? C1V C6V 1.3937 . ? C1V C7V 1.5054 . ? C2V C3V 1.3968 . ? C2V H2V 0.9499 . ? C3V C4V 1.3925 . ? C3V H3V 0.9500 . ? C4V C5V 1.3910 . ? C4V H4V 0.9501 . ? C5V C6V 1.3849 . ? C5V H5V 0.9501 . ? C6V H6V 0.9501 . ? C7V H7V1 0.9801 . ? C7V H7V2 0.9800 . ? C7V H7V3 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N2 98.82(6) . . ? N1 Zn1 Zn1 133.46(5) . 2 ? N2 Zn1 Zn1 126.65(5) . 2 ? N1 Zn1 P2 32.84(5) . . ? N2 Zn1 P2 82.66(4) . . ? Zn1 Zn1 P2 146.353(13) 2 . ? N1 Zn1 P1 91.40(5) . . ? N2 Zn1 P1 32.95(4) . . ? Zn1 Zn1 P1 131.495(16) 2 . ? P2 Zn1 P1 63.063(14) . . ? N2 P1 C1 104.14(9) . . ? N2 P1 C20 110.79(8) . . ? C1 P1 C20 115.43(9) . . ? N2 P1 C14 113.33(8) . . ? C1 P1 C14 106.98(9) . . ? C20 P1 C14 106.32(9) . . ? C1 P1 Zn1 63.56(7) . . ? C20 P1 Zn1 144.19(6) . . ? C14 P1 Zn1 107.86(7) . . ? N1 P2 C1 106.95(9) . . ? N1 P2 C32 107.1(2) . . ? C1 P2 C32 110.2(3) . . ? N1 P2 C26 111.45(9) . . ? C1 P2 C26 112.15(9) . . ? C32 P2 C26 108.9(4) . . ? N1 P2 C32A 118.0(2) . . ? C1 P2 C32A 102.9(3) . . ? C26 P2 C32A 105.2(3) . . ? C1 P2 Zn1 63.67(7) . . ? C32 P2 Zn1 121.2(3) . . ? C26 P2 Zn1 128.14(6) . . ? C32A P2 Zn1 126.5(3) . . ? C2A N1 P2 122.1(5) . . ? C2 N1 P2 135.6(5) . . ? C2A N1 Zn1 132.6(6) . . ? C2 N1 Zn1 119.7(5) . . ? P2 N1 Zn1 103.87(8) . . ? C8 N2 P1 128.49(14) . . ? C8 N2 Zn1 122.93(13) . . ? P1 N2 Zn1 102.72(8) . . ? P1 C1 P2 122.20(11) . . ? P1 C1 H1 115.4(14) . . ? P2 C1 H1 117.4(14) . . ? C3 C2 C7 118.4(7) . . ? C3 C2 N1 119.6(9) . . ? C7 C2 N1 122.0(9) . . ? C4 C3 C2 120.3(7) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C5 C4 C3 120.9(7) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C6 C5 C4 119.4(7) . . ? C6 C5 H5 120.3 . . ? C4 C5 H5 120.3 . . ? C5 C6 C7 121.1(7) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C6 C7 C2 119.9(7) . . ? C6 C7 H7 120.0 . . ? C2 C7 H7 120.0 . . ? N1 C2A C3A 130.2(10) . . ? N1 C2A C7A 112.1(10) . . ? C3A C2A C7A 117.6(8) . . ? C2A C3A C4A 120.5(7) . . ? C2A C3A H3A 119.8 . . ? C4A C3A H3A 119.8 . . ? C5A C4A C3A 120.8(7) . . ? C5A C4A H4A 119.6 . . ? C3A C4A H4A 119.6 . . ? C4A C5A C6A 118.9(7) . . ? C4A C5A H5A 120.5 . . ? C6A C5A H5A 120.5 . . ? C7A C6A C5A 120.1(7) . . ? C7A C6A H6A 120.0 . . ? C5A C6A H6A 120.0 . . ? C6A C7A C2A 122.1(7) . . ? C6A C7A H7A 118.9 . . ? C2A C7A H7A 118.9 . . ? C13 C8 N2 124.39(19) . . ? C13 C8 C9 117.8(2) . . ? N2 C8 C9 117.81(19) . . ? C10 C9 C8 120.8(2) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C11 C10 C9 120.9(2) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C12 C11 C10 118.8(2) . . ? C12 C11 H11 120.6 . . ? C10 C11 H11 120.6 . . ? C11 C12 C13 121.4(3) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C12 C13 C8 120.2(2) . . ? C12 C13 H13 119.9 . . ? C8 C13 H13 119.9 . . ? C15 C14 C19 118.2(7) . . ? C15 C14 P1 118.2(5) . . ? C19 C14 P1 123.5(5) . . ? C14 C15 C16 122.3(8) . . ? C14 C15 H15 118.8 . . ? C16 C15 H15 118.8 . . ? C17 C16 C15 118.5(8) . . ? C17 C16 H16 120.7 . . ? C15 C16 H16 120.7 . . ? C16 C17 C18 120.5(7) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C19 119.8(8) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C18 C19 C14 120.5(8) . . ? C18 C19 H19 119.7 . . ? C14 C19 H19 119.7 . . ? C16A C15A H15A 120.3 . . ? C15A C16A C17A 121.6(8) . . ? C15A C16A H16A 119.2 . . ? C17A C16A H16A 119.2 . . ? C18A C17A C16A 119.4(7) . . ? C18A C17A H17A 120.3 . . ? C16A C17A H17A 120.3 . . ? C17A C18A C19A 121.0(7) . . ? C17A C18A H18A 119.5 . . ? C19A C18A H18A 119.5 . . ? C18A C19A H19A 120.0 . . ? C21 C20 C25 118.53(18) . . ? C21 C20 P1 120.54(14) . . ? C25 C20 P1 120.79(15) . . ? C22 C21 C20 120.87(18) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C23 C22 C21 119.88(19) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 120.0(2) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 120.1(2) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C20 120.63(19) . . ? C24 C25 H25 119.7 . . ? C20 C25 H25 119.7 . . ? C27 C26 C31 119.09(19) . . ? C27 C26 P2 121.27(17) . . ? C31 C26 P2 119.37(15) . . ? C26 C27 C28 119.9(2) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 C27 120.3(2) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 120.2(2) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C29 C30 C31 120.3(2) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C30 C31 C26 120.2(2) . . ? C30 C31 H31 119.9 . . ? C26 C31 H31 119.9 . . ? C33 C32 C37 118.6(8) . . ? C33 C32 P2 122.0(8) . . ? C37 C32 P2 119.4(7) . . ? C32 C33 C34 120.9(7) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C35 C34 C33 120.1(6) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C36 C35 C34 119.5(6) . . ? C36 C35 H35 120.2 . . ? C34 C35 H35 120.2 . . ? C35 C36 C37 120.6(7) . . ? C35 C36 H36 119.7 . . ? C37 C36 H36 119.7 . . ? C36 C37 C32 120.1(8) . . ? C36 C37 H37 119.9 . . ? C32 C37 H37 119.9 . . ? C37A C32A C33A 119.5(7) . . ? C37A C32A P2 115.6(7) . . ? C33A C32A P2 124.6(7) . . ? C34A C33A C32A 119.8(7) . . ? C34A C33A H33A 120.1 . . ? C32A C33A H33A 120.1 . . ? C35A C34A C33A 120.3(6) . . ? C35A C34A H34A 119.9 . . ? C33A C34A H34A 119.9 . . ? C36A C35A C34A 120.2(6) . . ? C36A C35A H35A 119.9 . . ? C34A C35A H35A 119.9 . . ? C35A C36A C37A 119.8(7) . . ? C35A C36A H36A 120.1 . . ? C37A C36A H36A 120.1 . . ? C32A C37A C36A 120.3(8) . . ? C32A C37A H37A 119.8 . . ? C36A C37A H37A 119.8 . . ? C2S C1S C6S 119.4 . . ? C2S C1S H1S 120.3 . . ? C6S C1S H1S 120.3 . . ? C1S C2S C3S 119.7 . . ? C4S C3S C2S 120.6 . . ? C3S C4S C5S 119.1 . . ? C3S C4S H4S 120.5 . . ? C5S C4S H4S 120.5 . . ? C6S C5S C4S 120.5 . . ? C5S C6S C1S 120.7 . . ? C6X C1X C2X 120.1 . . ? C6X C1X H1X 119.9 . . ? C2X C1X H1X 119.9 . . ? H5S C1X H1X 47.9 . . ? C1X C2X C3X 120.2 . . ? C4X C3X C2X 119.5 . . ? C3X C4X C5X 121.0 . . ? C3X C4X H4X 119.5 . . ? C5X C4X H4X 119.5 . . ? C4X C5X C6X 118.3 . . ? C1X C6X C5X 120.9 . . ? C5T C1T C4T 154(2) 7_566 7_566 ? C5T C1T C6T 136.8(14) 7_566 . ? C4T C1T C6T 68.7(11) 7_566 . ? C4T C1T C2T 170.5(11) 7_566 . ? C6T C1T C2T 120.8 . . ? C5T C1T C7T 102.1(14) 7_566 . ? C4T C1T C7T 52.4(11) 7_566 . ? C6T C1T C7T 121.0 . . ? C2T C1T C7T 118.2 . . ? C5T C1T C6T 58.6(12) 7_566 7_566 ? C4T C1T C6T 146.9(13) 7_566 7_566 ? C6T C1T C6T 78.2(5) . 7_566 ? C7T C1T C6T 160.7(5) . 7_566 ? C5T C1T C3T 162.9(18) 7_566 7_566 ? C2T C1T C3T 147.1(6) . 7_566 ? C7T C1T C3T 94.7(6) . 7_566 ? C6T C1T C3T 104.5(7) 7_566 7_566 ? C5T C2T C6T 86.4(9) 7_566 7_566 ? C5T C2T C3T 127.1(8) 7_566 . ? C6T C2T C1T 77.8(6) 7_566 . ? C3T C2T C1T 118.5 . . ? C6T C3T C4T 68.5(9) 7_566 . ? C6T C3T C2T 52.1(9) 7_566 . ? C4T C3T C2T 120.7 . . ? C2T C3T C1T 94.4(4) . 7_566 ? C1T C4T C7T 89.2(14) 7_566 7_566 ? C1T C4T C6T 72.5(8) 7_566 7_566 ? C7T C4T C6T 161.7(16) 7_566 7_566 ? C7T C4T C5T 80.1(12) 7_566 . ? C6T C4T C5T 81.6(5) 7_566 . ? C1T C4T C3T 111.4(8) 7_566 . ? C7T C4T C3T 159.4(12) 7_566 . ? C5T C4T C3T 120.5 . . ? C1T C5T C2T 155(2) 7_566 7_566 ? C2T C5T C4T 171.7(10) 7_566 . ? C1T C5T C6T 103.4(14) 7_566 . ? C2T C5T C6T 51.9(10) 7_566 . ? C4T C5T C6T 119.8 . . ? C1T C5T C7T 60.3(16) 7_566 7_566 ? C2T C5T C7T 144.3(11) 7_566 7_566 ? C6T C5T C7T 163.7(8) . 7_566 ? C2T C5T C6T 123.3(12) 7_566 7_566 ? C4T C5T C6T 48.4(4) . 7_566 ? C6T C5T C6T 71.4(4) . 7_566 ? C7T C5T C6T 92.3(8) 7_566 7_566 ? C3T C6T C2T 87.1(10) 7_566 7_566 ? C3T C6T C4T 72.6(10) 7_566 7_566 ? C2T C6T C4T 159.7(11) 7_566 7_566 ? C3T C6T C1T 111.4(13) 7_566 . ? C2T C6T C1T 161.4(10) 7_566 . ? C3T C6T C5T 128.8(13) 7_566 . ? C4T C6T C5T 158.6(6) 7_566 . ? C1T C6T C5T 119.8 . . ? C3T C6T C1T 146.8(16) 7_566 7_566 ? C2T C6T C1T 59.7(9) 7_566 7_566 ? C4T C6T C1T 140.6(10) 7_566 7_566 ? C1T C6T C1T 101.8(4) . 7_566 ? C3T C6T C5T 122.6(14) 7_566 7_566 ? C2T C6T C5T 150.2(11) 7_566 7_566 ? C4T C6T C5T 50.0(5) 7_566 7_566 ? C5T C6T C5T 108.6(4) . 7_566 ? C1T C6T C5T 90.6(6) 7_566 7_566 ? C3T C6T C6T 167.2(15) 7_566 7_566 ? C2T C6T C6T 105.6(10) 7_566 7_566 ? C4T C6T C6T 94.7(7) 7_566 7_566 ? C1T C6T C6T 55.8(4) . 7_566 ? C5T C6T C6T 63.9(4) . 7_566 ? C1T C6T C6T 45.9(3) 7_566 7_566 ? C4T C7T C5T 56.0(5) 7_566 7_566 ? C2U C1U C6U 119.3 . . ? C2U C1U C7U 122.6 . . ? C6U C1U C7U 118.1 . . ? C1U C2U C3U 120.7 . . ? C4U C3U C2U 119.8 . . ? C5U C4U C3U 119.8 . . ? C4U C5U C6U 120.0 . . ? C5U C6U C1U 120.5 . . ? C2V C1V C6V 119.7 . . ? C2V C1V C7V 121.7 . . ? C6V C1V C7V 118.6 . . ? C1V C2V C3V 120.4 . . ? C4V C3V C2V 119.7 . . ? C5V C4V C3V 119.9 . . ? C6V C5V C4V 120.1 . . ? C5V C6V C1V 120.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Zn1 P1 N2 -104.14(9) . . . . ? Zn1 Zn1 P1 N2 95.77(8) 2 . . . ? P2 Zn1 P1 N2 -121.37(8) . . . . ? N1 Zn1 P1 C1 49.95(8) . . . . ? N2 Zn1 P1 C1 154.09(11) . . . . ? Zn1 Zn1 P1 C1 -110.14(7) 2 . . . ? P2 Zn1 P1 C1 32.72(7) . . . . ? N1 Zn1 P1 C20 -47.55(11) . . . . ? N2 Zn1 P1 C20 56.59(13) . . . . ? Zn1 Zn1 P1 C20 152.36(10) 2 . . . ? P2 Zn1 P1 C20 -64.78(10) . . . . ? N1 Zn1 P1 C14 150.46(8) . . . . ? N2 Zn1 P1 C14 -105.39(10) . . . . ? Zn1 Zn1 P1 C14 -9.63(7) 2 . . . ? P2 Zn1 P1 C14 133.23(6) . . . . ? N2 Zn1 P2 N1 118.99(10) . . . . ? Zn1 Zn1 P2 N1 -87.79(9) 2 . . . ? P1 Zn1 P2 N1 146.91(9) . . . . ? N1 Zn1 P2 C1 -179.45(12) . . . . ? N2 Zn1 P2 C1 -60.46(8) . . . . ? Zn1 Zn1 P2 C1 92.76(8) 2 . . . ? P1 Zn1 P2 C1 -32.54(7) . . . . ? N1 Zn1 P2 C32 81.8(3) . . . . ? N2 Zn1 P2 C32 -159.2(3) . . . . ? Zn1 Zn1 P2 C32 -6.0(3) 2 . . . ? P1 Zn1 P2 C32 -131.3(3) . . . . ? N1 Zn1 P2 C26 -81.05(12) . . . . ? N2 Zn1 P2 C26 37.94(9) . . . . ? Zn1 Zn1 P2 C26 -168.83(8) 2 . . . ? P1 Zn1 P2 C26 65.86(8) . . . . ? N1 Zn1 P2 C32A 93.8(3) . . . . ? N2 Zn1 P2 C32A -147.2(3) . . . . ? Zn1 Zn1 P2 C32A 6.0(3) 2 . . . ? P1 Zn1 P2 C32A -119.3(3) . . . . ? C1 P2 N1 C2A 168.5(7) . . . . ? C32 P2 N1 C2A 50.3(8) . . . . ? C26 P2 N1 C2A -68.6(7) . . . . ? C32A P2 N1 C2A 53.2(8) . . . . ? Zn1 P2 N1 C2A 167.9(7) . . . . ? C1 P2 N1 C2 169.4(8) . . . . ? C32 P2 N1 C2 51.3(9) . . . . ? C26 P2 N1 C2 -67.7(8) . . . . ? C32A P2 N1 C2 54.2(9) . . . . ? Zn1 P2 N1 C2 168.9(8) . . . . ? C1 P2 N1 Zn1 0.51(11) . . . . ? C32 P2 N1 Zn1 -117.6(4) . . . . ? C26 P2 N1 Zn1 123.42(9) . . . . ? C32A P2 N1 Zn1 -114.7(4) . . . . ? N2 Zn1 N1 C2A 132.5(8) . . . . ? Zn1 Zn1 N1 C2A -35.8(8) 2 . . . ? P2 Zn1 N1 C2A -166.1(8) . . . . ? P1 Zn1 N1 C2A 164.8(8) . . . . ? N2 Zn1 N1 C2 127.5(6) . . . . ? Zn1 Zn1 N1 C2 -40.8(6) 2 . . . ? P2 Zn1 N1 C2 -171.1(7) . . . . ? P1 Zn1 N1 C2 159.8(6) . . . . ? N2 Zn1 N1 P2 -61.39(9) . . . . ? Zn1 Zn1 N1 P2 130.29(6) 2 . . . ? P1 Zn1 N1 P2 -29.13(8) . . . . ? C1 P1 N2 C8 -176.87(17) . . . . ? C20 P1 N2 C8 58.42(19) . . . . ? C14 P1 N2 C8 -60.99(19) . . . . ? Zn1 P1 N2 C8 -153.1(2) . . . . ? C1 P1 N2 Zn1 -23.79(10) . . . . ? C20 P1 N2 Zn1 -148.50(8) . . . . ? C14 P1 N2 Zn1 92.09(9) . . . . ? N1 Zn1 N2 C8 -126.16(15) . . . . ? Zn1 Zn1 N2 C8 43.28(17) 2 . . . ? P2 Zn1 N2 C8 -154.85(15) . . . . ? P1 Zn1 N2 C8 155.0(2) . . . . ? N1 Zn1 N2 P1 78.81(9) . . . . ? Zn1 Zn1 N2 P1 -111.74(6) 2 . . . ? P2 Zn1 N2 P1 50.13(7) . . . . ? N2 P1 C1 P2 -53.55(15) . . . . ? C20 P1 C1 P2 68.12(15) . . . . ? C14 P1 C1 P2 -173.81(12) . . . . ? Zn1 P1 C1 P2 -71.90(11) . . . . ? N1 P2 C1 P1 71.67(15) . . . . ? C32 P2 C1 P1 -172.3(3) . . . . ? C26 P2 C1 P1 -50.79(16) . . . . ? C32A P2 C1 P1 -163.4(3) . . . . ? Zn1 P2 C1 P1 72.07(11) . . . . ? C2A N1 C2 C3 4(4) . . . . ? P2 N1 C2 C3 0.0(13) . . . . ? Zn1 N1 C2 C3 167.6(5) . . . . ? C2A N1 C2 C7 -175(6) . . . . ? P2 N1 C2 C7 -178.9(5) . . . . ? Zn1 N1 C2 C7 -11.3(10) . . . . ? C7 C2 C3 C4 1.0(4) . . . . ? N1 C2 C3 C4 -177.9(11) . . . . ? C2 C3 C4 C5 0.2(4) . . . . ? C3 C4 C5 C6 -0.9(8) . . . . ? C4 C5 C6 C7 0.2(10) . . . . ? C5 C6 C7 C2 1.1(9) . . . . ? C3 C2 C7 C6 -1.7(7) . . . . ? N1 C2 C7 C6 177.3(12) . . . . ? P2 N1 C2A C3A -2.6(13) . . . . ? Zn1 N1 C2A C3A 161.4(6) . . . . ? C2 N1 C2A C7A 5(5) . . . . ? P2 N1 C2A C7A -178.1(4) . . . . ? Zn1 N1 C2A C7A -14.1(11) . . . . ? N1 C2A C3A C4A -175.2(13) . . . . ? C7A C2A C3A C4A 0.1(3) . . . . ? C2A C3A C4A C5A 0.1(3) . . . . ? C3A C4A C5A C6A -0.4(6) . . . . ? C4A C5A C6A C7A 0.5(8) . . . . ? C5A C6A C7A C2A -0.3(8) . . . . ? N1 C2A C7A C6A 176.1(11) . . . . ? C3A C2A C7A C6A 0.0(6) . . . . ? P1 N2 C8 C13 7.8(3) . . . . ? Zn1 N2 C8 C13 -140.48(18) . . . . ? P1 N2 C8 C9 -173.06(16) . . . . ? Zn1 N2 C8 C9 38.7(2) . . . . ? C13 C8 C9 C10 -1.0(3) . . . . ? N2 C8 C9 C10 179.8(2) . . . . ? C8 C9 C10 C11 -0.3(4) . . . . ? C9 C10 C11 C12 1.0(4) . . . . ? C10 C11 C12 C13 -0.5(5) . . . . ? C11 C12 C13 C8 -0.7(4) . . . . ? N2 C8 C13 C12 -179.4(2) . . . . ? C9 C8 C13 C12 1.5(3) . . . . ? N2 P1 C14 C15 -50.7(5) . . . . ? C1 P1 C14 C15 63.5(5) . . . . ? C20 P1 C14 C15 -172.6(5) . . . . ? Zn1 P1 C14 C15 -3.5(5) . . . . ? N2 P1 C14 C19 127.5(4) . . . . ? C1 P1 C14 C19 -118.3(4) . . . . ? C20 P1 C14 C19 5.6(4) . . . . ? Zn1 P1 C14 C19 174.7(4) . . . . ? C19 C14 C15 C16 -0.7(4) . . . . ? P1 C14 C15 C16 177.6(3) . . . . ? C14 C15 C16 C17 -0.3(5) . . . . ? C15 C16 C17 C18 0.6(9) . . . . ? C16 C17 C18 C19 0.2(11) . . . . ? C17 C18 C19 C14 -1.2(10) . . . . ? C15 C14 C19 C18 1.5(8) . . . . ? P1 C14 C19 C18 -176.7(5) . . . . ? C15A C16A C17A C18A 0.9(10) . . . . ? C16A C17A C18A C19A -2.1(13) . . . . ? N2 P1 C20 C21 5.89(18) . . . . ? C1 P1 C20 C21 -112.14(16) . . . . ? C14 P1 C20 C21 129.42(16) . . . . ? Zn1 P1 C20 C21 -32.7(2) . . . . ? N2 P1 C20 C25 -178.56(16) . . . . ? C1 P1 C20 C25 63.41(19) . . . . ? C14 P1 C20 C25 -55.02(18) . . . . ? Zn1 P1 C20 C25 142.84(14) . . . . ? C25 C20 C21 C22 1.7(3) . . . . ? P1 C20 C21 C22 177.40(15) . . . . ? C20 C21 C22 C23 0.5(3) . . . . ? C21 C22 C23 C24 -1.7(3) . . . . ? C22 C23 C24 C25 0.6(4) . . . . ? C23 C24 C25 C20 1.8(4) . . . . ? C21 C20 C25 C24 -2.9(3) . . . . ? P1 C20 C25 C24 -178.53(18) . . . . ? N1 P2 C26 C27 2.82(19) . . . . ? C1 P2 C26 C27 122.70(17) . . . . ? C32 P2 C26 C27 -115.0(3) . . . . ? C32A P2 C26 C27 -126.2(3) . . . . ? Zn1 P2 C26 C27 49.52(19) . . . . ? N1 P2 C26 C31 -171.30(15) . . . . ? C1 P2 C26 C31 -51.43(18) . . . . ? C32 P2 C26 C31 70.8(3) . . . . ? C32A P2 C26 C31 59.7(3) . . . . ? Zn1 P2 C26 C31 -124.61(14) . . . . ? C31 C26 C27 C28 -1.0(3) . . . . ? P2 C26 C27 C28 -175.12(16) . . . . ? C26 C27 C28 C29 1.1(3) . . . . ? C27 C28 C29 C30 -0.6(3) . . . . ? C28 C29 C30 C31 0.1(3) . . . . ? C29 C30 C31 C26 -0.1(3) . . . . ? C27 C26 C31 C30 0.5(3) . . . . ? P2 C26 C31 C30 174.74(16) . . . . ? N1 P2 C32 C33 -116.0(4) . . . . ? C1 P2 C32 C33 128.0(4) . . . . ? C26 P2 C32 C33 4.6(5) . . . . ? C32A P2 C32 C33 77(3) . . . . ? Zn1 P2 C32 C33 -161.2(3) . . . . ? N1 P2 C32 C37 64.2(5) . . . . ? C1 P2 C32 C37 -51.8(5) . . . . ? C26 P2 C32 C37 -175.2(4) . . . . ? C32A P2 C32 C37 -102(4) . . . . ? Zn1 P2 C32 C37 19.0(6) . . . . ? C37 C32 C33 C34 0.5(4) . . . . ? P2 C32 C33 C34 -179.3(5) . . . . ? C32 C33 C34 C35 0.0(4) . . . . ? C33 C34 C35 C36 -0.1(8) . . . . ? C34 C35 C36 C37 -0.3(10) . . . . ? C35 C36 C37 C32 0.7(11) . . . . ? C33 C32 C37 C36 -0.8(9) . . . . ? P2 C32 C37 C36 178.9(6) . . . . ? N1 P2 C32A C37A 58.8(6) . . . . ? C1 P2 C32A C37A -58.6(5) . . . . ? C32 P2 C32A C37A 73(3) . . . . ? C26 P2 C32A C37A -176.2(4) . . . . ? Zn1 P2 C32A C37A 8.0(6) . . . . ? N1 P2 C32A C33A -114.9(4) . . . . ? C1 P2 C32A C33A 127.7(4) . . . . ? C32 P2 C32A C33A -100(4) . . . . ? C26 P2 C32A C33A 10.2(4) . . . . ? Zn1 P2 C32A C33A -165.6(3) . . . . ? C37A C32A C33A C34A 0.8(4) . . . . ? P2 C32A C33A C34A 174.2(5) . . . . ? C32A C33A C34A C35A 0.5(4) . . . . ? C33A C34A C35A C36A -1.1(7) . . . . ? C34A C35A C36A C37A 0.4(9) . . . . ? C33A C32A C37A C36A -1.4(9) . . . . ? P2 C32A C37A C36A -175.4(6) . . . . ? C35A C36A C37A C32A 0.8(10) . . . . ? C6S C1S C2S C3S 0.7 . . . . ? C1S C2S C3S C4S -0.7 . . . . ? C2S C3S C4S C5S -0.2 . . . . ? C3S C4S C5S C6S 0.9 . . . . ? C4S C5S C6S C1S -0.8 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? C6X C1X C2X C3X 0.4 . . . . ? C1X C2X C3X C4X -0.7 . . . . ? C2X C3X C4X C5X 0.8 . . . . ? C3X C4X C5X C6X -0.6 . . . . ? C2X C1X C6X C5X -0.2 . . . . ? C4X C5X C6X C1X 0.3 . . . . ? C6T C1T C2T C5T -172(7) . . . 7_566 ? C7T C1T C2T C5T 8(7) . . . 7_566 ? C6T C1T C2T C5T -171(7) 7_566 . . 7_566 ? C3T C1T C2T C5T -171(8) 7_566 . . 7_566 ? C5T C1T C2T C6T 171(7) 7_566 . . 7_566 ? C6T C1T C2T C6T -0.7(8) . . . 7_566 ? C7T C1T C2T C6T 179.0(8) . . . 7_566 ? C3T C1T C2T C6T 0.3(17) 7_566 . . 7_566 ? C5T C1T C2T C3T 172(7) 7_566 . . . ? C6T C1T C2T C3T 0.2 . . . . ? C7T C1T C2T C3T 179.9 . . . . ? C6T C1T C2T C3T 0.9(8) 7_566 . . . ? C3T C1T C2T C3T 1.1(17) 7_566 . . . ? C5T C2T C3T C6T 0.2(9) 7_566 . . 7_566 ? C1T C2T C3T C6T -1.3(12) . . . 7_566 ? C5T C2T C3T C4T 1.3(13) 7_566 . . . ? C6T C2T C3T C4T 1.1(12) 7_566 . . . ? C1T C2T C3T C4T -0.2 . . . . ? C5T C2T C3T C1T 0.9(10) 7_566 . . 7_566 ? C6T C2T C3T C1T 0.7(9) 7_566 . . 7_566 ? C1T C2T C3T C1T -0.6(5) . . . 7_566 ? C6T C3T C4T C1T 0.0(7) 7_566 . . 7_566 ? C2T C3T C4T C1T -0.9(12) . . . 7_566 ? C6T C3T C4T C7T -178(5) 7_566 . . 7_566 ? C2T C3T C4T C7T -179(4) . . . 7_566 ? C1T C3T C4T C7T -178(5) 7_566 . . 7_566 ? C2T C3T C4T C6T -0.9(10) . . . 7_566 ? C1T C3T C4T C6T 0.0(7) 7_566 . . 7_566 ? C6T C3T C4T C5T 1.3(10) 7_566 . . . ? C2T C3T C4T C5T 0.4 . . . . ? C1T C3T C4T C5T 1.3(12) 7_566 . . . ? C7T C4T C5T C1T 172(8) 7_566 . . 7_566 ? C6T C4T C5T C1T -7(6) 7_566 . . 7_566 ? C3T C4T C5T C1T -8(7) . . . 7_566 ? C1T C4T C5T C6T 7(7) 7_566 . . . ? C7T C4T C5T C6T 179.1(15) 7_566 . . . ? C6T C4T C5T C6T 0.3(7) 7_566 . . . ? C3T C4T C5T C6T -0.5 . . . . ? C1T C4T C5T C7T -172(8) 7_566 . . 7_566 ? C6T C4T C5T C7T -179(2) 7_566 . . 7_566 ? C3T C4T C5T C7T -179.6(15) . . . 7_566 ? C1T C4T C5T C6T 7(6) 7_566 . . 7_566 ? C7T C4T C5T C6T 179(2) 7_566 . . 7_566 ? C3T C4T C5T C6T -0.8(7) . . . 7_566 ? C5T C1T C6T C3T 176(4) 7_566 . . 7_566 ? C4T C1T C6T C3T 0.0(10) 7_566 . . 7_566 ? C2T C1T C6T C3T 179(2) . . . 7_566 ? C7T C1T C6T C3T -1(2) . . . 7_566 ? C6T C1T C6T C3T 178(2) 7_566 . . 7_566 ? C5T C1T C6T C2T -1(5) 7_566 . . 7_566 ? C4T C1T C6T C2T -177(6) 7_566 . . 7_566 ? C2T C1T C6T C2T 2(5) . . . 7_566 ? C7T C1T C6T C2T -178(5) . . . 7_566 ? C6T C1T C6T C2T 2(5) 7_566 . . 7_566 ? C3T C1T C6T C2T -177(7) 7_566 . . 7_566 ? C5T C1T C6T C4T 176(4) 7_566 . . 7_566 ? C2T C1T C6T C4T 178.9(16) . . . 7_566 ? C7T C1T C6T C4T -0.8(16) . . . 7_566 ? C6T C1T C6T C4T 178.4(19) 7_566 . . 7_566 ? C3T C1T C6T C4T 0.0(10) 7_566 . . 7_566 ? C5T C1T C6T C5T -4(3) 7_566 . . . ? C4T C1T C6T C5T -179.2(16) 7_566 . . . ? C2T C1T C6T C5T -0.3 . . . . ? C7T C1T C6T C5T 180.0 . . . . ? C6T C1T C6T C5T -0.8(6) 7_566 . . . ? C3T C1T C6T C5T -179(2) 7_566 . . . ? C5T C1T C6T C1T -3(2) 7_566 . . 7_566 ? C4T C1T C6T C1T -178(2) 7_566 . . 7_566 ? C2T C1T C6T C1T 0.5(6) . . . 7_566 ? C7T C1T C6T C1T -179.2(6) . . . 7_566 ? C6T C1T C6T C1T 0.0(4) 7_566 . . 7_566 ? C3T C1T C6T C1T -178(3) 7_566 . . 7_566 ? C4T C1T C6T C5T -176(4) 7_566 . . 7_566 ? C2T C1T C6T C5T 3(3) . . . 7_566 ? C7T C1T C6T C5T -176(3) . . . 7_566 ? C6T C1T C6T C5T 3(2) 7_566 . . 7_566 ? C3T C1T C6T C5T -176(4) 7_566 . . 7_566 ? C5T C1T C6T C6T -3(2) 7_566 . . 7_566 ? C4T C1T C6T C6T -178.4(19) 7_566 . . 7_566 ? C2T C1T C6T C6T 0.5(6) . . . 7_566 ? C7T C1T C6T C6T -179.2(6) . . . 7_566 ? C3T C1T C6T C6T -178(2) 7_566 . . 7_566 ? C1T C5T C6T C3T -176(4) 7_566 . . 7_566 ? C2T C5T C6T C3T -0.2(9) 7_566 . . 7_566 ? C4T C5T C6T C3T -179(3) . . . 7_566 ? C7T C5T C6T C3T -176(5) 7_566 . . 7_566 ? C6T C5T C6T C3T -178(3) 7_566 . . 7_566 ? C1T C5T C6T C2T -176(4) 7_566 . . 7_566 ? C4T C5T C6T C2T -178(2) . . . 7_566 ? C7T C5T C6T C2T -176(6) 7_566 . . 7_566 ? C6T C5T C6T C2T -178(3) 7_566 . . 7_566 ? C1T C5T C6T C4T 1.2(17) 7_566 . . 7_566 ? C2T C5T C6T C4T 178(5) 7_566 . . 7_566 ? C4T C5T C6T C4T -1(3) . . . 7_566 ? C7T C5T C6T C4T 1(4) 7_566 . . 7_566 ? C6T C5T C6T C4T -1(3) 7_566 . . 7_566 ? C1T C5T C6T C1T 3(2) 7_566 . . . ? C2T C5T C6T C1T 179(2) 7_566 . . . ? C4T C5T C6T C1T 0.5 . . . . ? C7T C5T C6T C1T 3(4) 7_566 . . . ? C6T C5T C6T C1T 0.7(5) 7_566 . . . ? C2T C5T C6T C1T 176(4) 7_566 . . 7_566 ? C4T C5T C6T C1T -2(2) . . . 7_566 ? C7T C5T C6T C1T 0(3) 7_566 . . 7_566 ? C6T C5T C6T C1T -1.8(16) 7_566 . . 7_566 ? C1T C5T C6T C5T 1.8(17) 7_566 . . 7_566 ? C2T C5T C6T C5T 178(3) 7_566 . . 7_566 ? C4T C5T C6T C5T -0.2(6) . . . 7_566 ? C7T C5T C6T C5T 2(4) 7_566 . . 7_566 ? C6T C5T C6T C5T 0.0(4) 7_566 . . 7_566 ? C1T C5T C6T C6T 1.8(16) 7_566 . . 7_566 ? C2T C5T C6T C6T 178(3) 7_566 . . 7_566 ? C4T C5T C6T C6T -0.2(5) . . . 7_566 ? C7T C5T C6T C6T 2(3) 7_566 . . 7_566 ? C5T C1T C7T C4T -177(4) 7_566 . . 7_566 ? C6T C1T C7T C4T 0.9(19) . . . 7_566 ? C2T C1T C7T C4T -178.8(19) . . . 7_566 ? C6T C1T C7T C4T -177(3) 7_566 . . 7_566 ? C3T C1T C7T C4T 0.5(11) 7_566 . . 7_566 ? C4T C1T C7T C5T 177(4) 7_566 . . 7_566 ? C6T C1T C7T C5T 177.5(19) . . . 7_566 ? C2T C1T C7T C5T -2.2(19) . . . 7_566 ? C6T C1T C7T C5T -0.2(13) 7_566 . . 7_566 ? C3T C1T C7T C5T 177(3) 7_566 . . 7_566 ? C6U C1U C2U C3U 0.1 . . . . ? C7U C1U C2U C3U -179.9 . . . . ? C1U C2U C3U C4U -0.1 . . . . ? C2U C3U C4U C5U 0.3 . . . . ? C3U C4U C5U C6U -0.4 . . . . ? C4U C5U C6U C1U 0.4 . . . . ? C2U C1U C6U C5U -0.2 . . . . ? C7U C1U C6U C5U 179.8 . . . . ? C6V C1V C2V C3V 0.0 . . . . ? C7V C1V C2V C3V 179.6 . . . . ? C1V C2V C3V C4V 0.1 . . . . ? C2V C3V C4V C5V -0.4 . . . . ? C3V C4V C5V C6V 0.6 . . . . ? C4V C5V C6V C1V -0.5 . . . . ? C2V C1V C6V C5V 0.2 . . . . ? C7V C1V C6V C5V -179.4 . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.578 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.058