Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' # # Two CIF's belonging to manuscript B702375H, M.Kuil et al # Note: PLATON/SQUEEZE was used for both structures to to take the # #disordered solvent contribution to the refinement into account. # _journal_coden_Cambridge 0222 _publ_contact_author_name 'J. Reek' _publ_contact_author_address ; homogeneous and supramolecular catalysis Van 't hoff institute for molecular sciences Nieuwe Achtergracht 166 Amsterdam 1018 WV NETHERLANDS ; _publ_contact_author_email REEK@SCIENCE.UVA.NL _publ_section_title ; Rigid Bis-zinc(II) Salphen Building Blocks for the Formation of Template-Assisted Bidentate Ligands and Their Application in Catalysis ; loop_ _publ_author_name 'J. Reek' 'P. Elsbeth Goudriaan' 'Arjan Willem Kleij' 'Mark Kuil' 'A. Spek' 'Duncan M Tooke' ; P.W.N.M.V.Leeuwen ; # Compound PtCl2(1).(a)2 # data_s3240a _database_code_depnum_ccdc_archive 'CCDC 638013' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? # SQUEEZE RESULTS loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.030 -0.154 0.317 1304.8 181.3 _platon_squeeze_details ; ? ; _chemical_formula_moiety 'C100 H114 Cl2 N6 O4 P2 Pt Zn2' _chemical_formula_sum 'C100 H114 Cl2 N6 O4 P2 Pt Zn2' _chemical_formula_weight 1922.64 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.390(2) _cell_length_b 18.1344(15) _cell_length_c 19.6577(19) _cell_angle_alpha 115.297(7) _cell_angle_beta 96.581(11) _cell_angle_gamma 92.182(9) _cell_volume 5541.6(10) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 249 _cell_measurement_theta_min 3.078 _cell_measurement_theta_max 21.996 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.152 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1980 _exptl_absorpt_coefficient_mu 1.810 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.42 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_reflns_number 121700 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 26.00 _reflns_number_total 21810 _reflns_number_gt 17290 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DIRAX _computing_data_reduction 'EvalCCD and SADABS' _computing_structure_solution DIRDIF99 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLATON _computing_publication_material PLATON _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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 21810 _refine_ls_number_parameters 1171 _refine_ls_number_restraints 237 _refine_ls_R_factor_all 0.0506 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0830 _refine_ls_wR_factor_gt 0.0792 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.002 _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 Pt1 Pt 0.381428(7) 0.383032(7) 0.386088(7) 0.02320(4) Uani 1 1 d . . . Zn1 Zn 0.043112(19) 0.28533(2) 0.312477(19) 0.02381(8) Uani 1 1 d . . . Zn2 Zn 0.30367(2) 0.57670(2) 0.18734(2) 0.02905(9) Uani 1 1 d . . . Cl1 Cl 0.31743(5) 0.40806(5) 0.49178(4) 0.03223(18) Uani 1 1 d . . . Cl2 Cl 0.37777(5) 0.52145(5) 0.41522(5) 0.03399(19) Uani 1 1 d . . . P1 P 0.37523(5) 0.25211(5) 0.36961(5) 0.02550(18) Uani 1 1 d . . . P2 P 0.44727(4) 0.36407(5) 0.28941(5) 0.02472(18) Uani 1 1 d . . . O1 O -0.03214(12) 0.18914(12) 0.25044(11) 0.0287(5) Uani 1 1 d . . . O2 O -0.00161(12) 0.31524(12) 0.40593(11) 0.0300(5) Uani 1 1 d . . . O3 O 0.30935(14) 0.56349(14) 0.08467(13) 0.0389(6) Uani 1 1 d . . . O4 O 0.32135(14) 0.69593(13) 0.23324(13) 0.0393(6) Uani 1 1 d . . . N1 N 0.05991(14) 0.29964(14) 0.21657(13) 0.0245(6) Uani 1 1 d . . . N2 N 0.10250(14) 0.40309(14) 0.36033(13) 0.0240(6) Uani 1 1 d . . . N3 N 0.23194(14) 0.46654(15) 0.14044(14) 0.0280(6) Uani 1 1 d . . . N4 N 0.25128(14) 0.58452(15) 0.28049(14) 0.0258(6) Uani 1 1 d . . . N5 N 0.13813(14) 0.21991(14) 0.32654(13) 0.0251(6) Uani 1 1 d . . . N6 N 0.41041(15) 0.54462(15) 0.22582(14) 0.0295(6) Uani 1 1 d . . . C1 C -0.05850(17) 0.15680(18) 0.17913(17) 0.0241(7) Uani 1 1 d . . . C2 C -0.11547(17) 0.08638(18) 0.14720(17) 0.0269(7) Uani 1 1 d . . . C3 C -0.13787(18) 0.04845(19) 0.06936(18) 0.0322(8) Uani 1 1 d . . . H3 H -0.1733 0.0004 0.0489 0.039 Uiso 1 1 calc R . . C4 C -0.11164(19) 0.0762(2) 0.01812(18) 0.0330(8) Uani 1 1 d . A . C5 C -0.06234(19) 0.1462(2) 0.04933(18) 0.0350(8) Uani 1 1 d . . . H5 H -0.0462 0.1686 0.0170 0.042 Uiso 1 1 calc R . . C6 C -0.03417(17) 0.18695(18) 0.12824(17) 0.0278(7) Uani 1 1 d . . . C7 C 0.02034(17) 0.25669(18) 0.14998(17) 0.0272(7) Uani 1 1 d . . . H7 H 0.0285 0.2734 0.1115 0.033 Uiso 1 1 calc R . . C8 C 0.11230(17) 0.36812(17) 0.23041(17) 0.0236(7) Uani 1 1 d . . . C9 C 0.14354(17) 0.38112(18) 0.17474(17) 0.0259(7) Uani 1 1 d . . . H9 H 0.1305 0.3420 0.1232 0.031 Uiso 1 1 calc R . . C10 C 0.19388(17) 0.45054(18) 0.19258(17) 0.0266(7) Uani 1 1 d . . . C11 C 0.20832(17) 0.51112(18) 0.26914(17) 0.0268(7) Uani 1 1 d . . . C12 C 0.17976(17) 0.49584(18) 0.32514(17) 0.0264(7) Uani 1 1 d . . . H12 H 0.1922 0.5351 0.3767 0.032 Uiso 1 1 calc R . . C13 C 0.13336(17) 0.42441(17) 0.30776(17) 0.0241(7) Uani 1 1 d . . . C14 C 0.12071(18) 0.44451(18) 0.43341(18) 0.0300(8) Uani 1 1 d . . . H14 H 0.1577 0.4910 0.4508 0.036 Uiso 1 1 calc R . . C15 C 0.09085(18) 0.42733(18) 0.49029(17) 0.0282(7) Uani 1 1 d . . . C16 C 0.12413(19) 0.4783(2) 0.56684(18) 0.0377(8) Uani 1 1 d . . . H16 H 0.1639 0.5203 0.5762 0.045 Uiso 1 1 calc R . . C17 C 0.1016(2) 0.4696(2) 0.62679(18) 0.0401(9) Uani 1 1 d . B . C18 C 0.04123(18) 0.4076(2) 0.60985(18) 0.0347(8) Uani 1 1 d . . . H18 H 0.0239 0.4012 0.6513 0.042 Uiso 1 1 calc R . . C19 C 0.00564(18) 0.35592(19) 0.53789(18) 0.0300(7) Uani 1 1 d . . . C20 C 0.03070(18) 0.36414(19) 0.47437(17) 0.0283(7) Uani 1 1 d . . . C21 C 0.30914(19) 0.4953(2) 0.02365(19) 0.0343(8) Uani 1 1 d . . . C22 C 0.27304(19) 0.4192(2) 0.01518(18) 0.0330(8) Uani 1 1 d . . . C23 C 0.2711(2) 0.3479(2) -0.05323(19) 0.0396(9) Uani 1 1 d . . . H23 H 0.2464 0.2981 -0.0577 0.047 Uiso 1 1 calc R . . C24 C 0.3034(2) 0.3477(2) -0.11367(19) 0.0425(9) Uani 1 1 d . C . C25 C 0.3393(2) 0.4240(2) -0.1034(2) 0.0472(10) Uani 1 1 d . . . H25 H 0.3624 0.4254 -0.1445 0.057 Uiso 1 1 calc R . . C26 C 0.3432(2) 0.4957(2) -0.03887(19) 0.0394(9) Uani 1 1 d . . . C27 C 0.23546(19) 0.4100(2) 0.07223(18) 0.0331(8) Uani 1 1 d . . . H27 H 0.2104 0.3573 0.0592 0.040 Uiso 1 1 calc R . . C28 C 0.26276(17) 0.64857(18) 0.34554(18) 0.0282(7) Uani 1 1 d . . . H28 H 0.2478 0.6422 0.3879 0.034 Uiso 1 1 calc R . . C29 C 0.29586(17) 0.72809(18) 0.35947(18) 0.0272(7) Uani 1 1 d . . . C30 C 0.32010(18) 0.74902(19) 0.3031(2) 0.0320(8) Uani 1 1 d . . . C31 C 0.34296(18) 0.83361(19) 0.3240(2) 0.0354(8) Uani 1 1 d . . . C32 C 0.34371(19) 0.8891(2) 0.3984(2) 0.0406(9) Uani 1 1 d . . . H32 H 0.3597 0.9449 0.4119 0.049 Uiso 1 1 calc R . . C33 C 0.32258(19) 0.86949(19) 0.4561(2) 0.0379(8) Uani 1 1 d . . . C34 C 0.29887(17) 0.78908(19) 0.43450(19) 0.0323(8) Uani 1 1 d . . . H34 H 0.2837 0.7735 0.4718 0.039 Uiso 1 1 calc R . . C35 C -0.13845(18) 0.02848(19) -0.06754(19) 0.0414(9) Uani 1 1 d DU . . C36A C -0.2282(2) 0.0188(3) -0.0838(3) 0.0551(15) Uani 0.781(4) 1 d PDU A 1 H36A H -0.2490 -0.0122 -0.0584 0.083 Uiso 0.781(4) 1 calc PR A 1 H36B H -0.2451 -0.0107 -0.1387 0.083 Uiso 0.781(4) 1 calc PR A 1 H36C H -0.2475 0.0731 -0.0645 0.083 Uiso 0.781(4) 1 calc PR A 1 C37A C -0.1086(3) 0.0726(3) -0.1118(2) 0.0558(15) Uani 0.781(4) 1 d PDU A 1 H37A H -0.1304 0.1255 -0.0966 0.084 Uiso 0.781(4) 1 calc PR A 1 H37B H -0.1244 0.0390 -0.1664 0.084 Uiso 0.781(4) 1 calc PR A 1 H37C H -0.0517 0.0818 -0.1008 0.084 Uiso 0.781(4) 1 calc PR A 1 C38A C -0.1082(3) -0.0558(3) -0.0940(3) 0.0534(14) Uani 0.781(4) 1 d PDU A 1 H38A H -0.0514 -0.0498 -0.0898 0.080 Uiso 0.781(4) 1 calc PR A 1 H38B H -0.1305 -0.0900 -0.1471 0.080 Uiso 0.781(4) 1 calc PR A 1 H38C H -0.1233 -0.0816 -0.0621 0.080 Uiso 0.781(4) 1 calc PR A 1 C36B C -0.1954(10) 0.0744(10) -0.0967(10) 0.061(4) Uani 0.219(4) 1 d PDU A 2 H36D H -0.2485 0.0493 -0.1045 0.092 Uiso 0.219(4) 1 calc PR A 2 H36E H -0.1825 0.0714 -0.1450 0.092 Uiso 0.219(4) 1 calc PR A 2 H36F H -0.1916 0.1319 -0.0594 0.092 Uiso 0.219(4) 1 calc PR A 2 C37B C -0.0633(6) 0.0203(11) -0.1036(8) 0.051(3) Uani 0.219(4) 1 d PDU A 2 H37D H -0.0408 0.0747 -0.0943 0.077 Uiso 0.219(4) 1 calc PR A 2 H37E H -0.0753 -0.0141 -0.1585 0.077 Uiso 0.219(4) 1 calc PR A 2 H37F H -0.0260 -0.0050 -0.0810 0.077 Uiso 0.219(4) 1 calc PR A 2 C38B C -0.1640(12) -0.0617(5) -0.0896(10) 0.055(4) Uani 0.219(4) 1 d PDU A 2 H38D H -0.1385 -0.0775 -0.0513 0.082 Uiso 0.219(4) 1 calc PR A 2 H38E H -0.1491 -0.0962 -0.1393 0.082 Uiso 0.219(4) 1 calc PR A 2 H38F H -0.2205 -0.0691 -0.0922 0.082 Uiso 0.219(4) 1 calc PR A 2 C39 C 0.1392(2) 0.5241(3) 0.7079(2) 0.0628(12) Uani 1 1 d DU . . C40A C 0.2270(3) 0.5248(6) 0.7155(5) 0.070(2) Uani 0.544(6) 1 d PDU B 1 H40A H 0.2419 0.4729 0.7147 0.104 Uiso 0.544(6) 1 calc PR B 1 H40B H 0.2504 0.5703 0.7636 0.104 Uiso 0.544(6) 1 calc PR B 1 H40C H 0.2454 0.5316 0.6730 0.104 Uiso 0.544(6) 1 calc PR B 1 C41A C 0.0904(6) 0.5261(7) 0.7674(5) 0.081(3) Uani 0.544(6) 1 d PDU B 1 H41A H 0.0353 0.5231 0.7483 0.121 Uiso 0.544(6) 1 calc PR B 1 H41B H 0.1049 0.5771 0.8138 0.121 Uiso 0.544(6) 1 calc PR B 1 H41C H 0.0995 0.4792 0.7788 0.121 Uiso 0.544(6) 1 calc PR B 1 C42A C 0.1313(5) 0.6136(4) 0.7196(4) 0.079(3) Uani 0.544(6) 1 d PDU B 1 H42A H 0.1589 0.6243 0.6836 0.118 Uiso 0.544(6) 1 calc PR B 1 H42B H 0.1539 0.6515 0.7717 0.118 Uiso 0.544(6) 1 calc PR B 1 H42C H 0.0762 0.6214 0.7111 0.118 Uiso 0.544(6) 1 calc PR B 1 C40B C 0.2142(5) 0.5741(7) 0.7155(6) 0.071(3) Uani 0.456(6) 1 d PDU B 2 H40D H 0.2485 0.5388 0.6819 0.107 Uiso 0.456(6) 1 calc PR B 2 H40E H 0.2401 0.5974 0.7682 0.107 Uiso 0.456(6) 1 calc PR B 2 H40F H 0.2026 0.6186 0.7012 0.107 Uiso 0.456(6) 1 calc PR B 2 C41B C 0.1742(6) 0.4663(5) 0.7397(5) 0.082(3) Uani 0.456(6) 1 d PDU B 2 H41D H 0.1324 0.4298 0.7416 0.123 Uiso 0.456(6) 1 calc PR B 2 H41E H 0.2022 0.4988 0.7911 0.123 Uiso 0.456(6) 1 calc PR B 2 H41F H 0.2103 0.4336 0.7067 0.123 Uiso 0.456(6) 1 calc PR B 2 C42B C 0.0802(7) 0.5648(8) 0.7600(6) 0.072(3) Uani 0.456(6) 1 d PDU B 2 H42D H 0.0557 0.6043 0.7449 0.109 Uiso 0.456(6) 1 calc PR B 2 H42E H 0.1064 0.5933 0.8126 0.109 Uiso 0.456(6) 1 calc PR B 2 H42F H 0.0403 0.5230 0.7563 0.109 Uiso 0.456(6) 1 calc PR B 2 C43 C -0.15008(18) 0.05467(19) 0.19926(18) 0.0322(8) Uani 1 1 d . . . C44 C -0.2159(2) -0.0146(2) 0.1554(2) 0.0545(11) Uani 1 1 d . . . H44A H -0.1949 -0.0619 0.1176 0.082 Uiso 1 1 calc R . . H44B H -0.2563 0.0046 0.1296 0.082 Uiso 1 1 calc R . . H44C H -0.2384 -0.0308 0.1911 0.082 Uiso 1 1 calc R . . C45 C -0.0881(2) 0.0214(2) 0.2368(2) 0.0470(10) Uani 1 1 d . . . H45A H -0.0618 -0.0189 0.1977 0.070 Uiso 1 1 calc R . . H45B H -0.1127 -0.0049 0.2643 0.070 Uiso 1 1 calc R . . H45C H -0.0501 0.0665 0.2725 0.070 Uiso 1 1 calc R . . C46 C -0.1847(2) 0.1241(2) 0.2610(2) 0.0511(10) Uani 1 1 d . . . H46A H -0.2074 0.1033 0.2936 0.077 Uiso 1 1 calc R . . H46B H -0.2252 0.1453 0.2372 0.077 Uiso 1 1 calc R . . H46C H -0.1437 0.1683 0.2919 0.077 Uiso 1 1 calc R . . C47 C -0.06022(18) 0.2896(2) 0.52360(18) 0.0320(8) Uani 1 1 d . . . C48 C -0.0793(2) 0.2903(2) 0.5978(2) 0.0450(10) Uani 1 1 d . . . H48A H -0.0965 0.3435 0.6295 0.068 Uiso 1 1 calc R . . H48B H -0.0329 0.2808 0.6251 0.068 Uiso 1 1 calc R . . H48C H -0.1209 0.2469 0.5864 0.068 Uiso 1 1 calc R . . C49 C -0.0372(2) 0.2031(2) 0.4737(2) 0.0423(9) Uani 1 1 d . . . H49A H -0.0792 0.1618 0.4665 0.063 Uiso 1 1 calc R . . H49B H 0.0105 0.1933 0.4990 0.063 Uiso 1 1 calc R . . H49C H -0.0284 0.1998 0.4241 0.063 Uiso 1 1 calc R . . C50 C -0.13411(18) 0.3050(2) 0.48231(19) 0.0363(8) Uani 1 1 d . . . H50A H -0.1754 0.2614 0.4711 0.054 Uiso 1 1 calc R . . H50B H -0.1229 0.3054 0.4347 0.054 Uiso 1 1 calc R . . H50C H -0.1511 0.3581 0.5148 0.054 Uiso 1 1 calc R . . C51 C 0.3028(2) 0.2691(2) -0.1871(2) 0.0598(11) Uani 1 1 d DU . . C52A C 0.3494(5) 0.2077(4) -0.1664(4) 0.077(2) Uani 0.559(5) 1 d PDU C 1 H52A H 0.4018 0.2335 -0.1411 0.116 Uiso 0.559(5) 1 calc PR C 1 H52B H 0.3530 0.1583 -0.2129 0.116 Uiso 0.559(5) 1 calc PR C 1 H52C H 0.3226 0.1929 -0.1321 0.116 Uiso 0.559(5) 1 calc PR C 1 C53A C 0.2226(4) 0.2206(5) -0.2159(5) 0.072(3) Uani 0.559(5) 1 d PDU C 1 H53A H 0.2019 0.2149 -0.1739 0.108 Uiso 0.559(5) 1 calc PR C 1 H53B H 0.2271 0.1661 -0.2562 0.108 Uiso 0.559(5) 1 calc PR C 1 H53C H 0.1873 0.2496 -0.2362 0.108 Uiso 0.559(5) 1 calc PR C 1 C54A C 0.3466(6) 0.2735(5) -0.2486(4) 0.075(2) Uani 0.559(5) 1 d PDU C 1 H54A H 0.3181 0.3036 -0.2729 0.112 Uiso 0.559(5) 1 calc PR C 1 H54B H 0.3512 0.2179 -0.2869 0.112 Uiso 0.559(5) 1 calc PR C 1 H54C H 0.3987 0.3019 -0.2255 0.112 Uiso 0.559(5) 1 calc PR C 1 C52B C 0.3860(4) 0.2602(6) -0.2058(6) 0.070(3) Uani 0.441(5) 1 d PDU C 2 H52D H 0.4092 0.3127 -0.2006 0.105 Uiso 0.441(5) 1 calc PR C 2 H52E H 0.3851 0.2185 -0.2581 0.105 Uiso 0.441(5) 1 calc PR C 2 H52F H 0.4169 0.2436 -0.1707 0.105 Uiso 0.441(5) 1 calc PR C 2 C53B C 0.2556(7) 0.1965(5) -0.1868(6) 0.069(3) Uani 0.441(5) 1 d PDU C 2 H53D H 0.2800 0.1837 -0.1462 0.103 Uiso 0.441(5) 1 calc PR C 2 H53E H 0.2538 0.1488 -0.2359 0.103 Uiso 0.441(5) 1 calc PR C 2 H53F H 0.2025 0.2105 -0.1781 0.103 Uiso 0.441(5) 1 calc PR C 2 C54B C 0.2627(6) 0.2917(6) -0.2497(4) 0.076(3) Uani 0.441(5) 1 d PDU C 2 H54D H 0.2082 0.2998 -0.2429 0.115 Uiso 0.441(5) 1 calc PR C 2 H54E H 0.2652 0.2471 -0.2999 0.115 Uiso 0.441(5) 1 calc PR C 2 H54F H 0.2895 0.3423 -0.2455 0.115 Uiso 0.441(5) 1 calc PR C 2 C55 C 0.3275(2) 0.9369(2) 0.5367(2) 0.0453(10) Uani 1 1 d . . . C56 C 0.2988(3) 0.9049(2) 0.5916(2) 0.0667(13) Uani 1 1 d . . . H56A H 0.2450 0.8801 0.5726 0.100 Uiso 1 1 calc R . . H56B H 0.3011 0.9506 0.6422 0.100 Uiso 1 1 calc R . . H56C H 0.3320 0.8637 0.5948 0.100 Uiso 1 1 calc R . . C57 C 0.4130(2) 0.9736(2) 0.5681(2) 0.0534(11) Uani 1 1 d . . . H57A H 0.4450 0.9305 0.5687 0.080 Uiso 1 1 calc R . . H57B H 0.4158 1.0170 0.6200 0.080 Uiso 1 1 calc R . . H57C H 0.4323 0.9965 0.5356 0.080 Uiso 1 1 calc R . . C58 C 0.2776(3) 1.0047(2) 0.5372(3) 0.0736(14) Uani 1 1 d . . . H58A H 0.2945 1.0258 0.5024 0.110 Uiso 1 1 calc R . . H58B H 0.2835 1.0492 0.5888 0.110 Uiso 1 1 calc R . . H58C H 0.2229 0.9825 0.5207 0.110 Uiso 1 1 calc R . . C59 C 0.3825(3) 0.5764(2) -0.0321(2) 0.0530(11) Uani 1 1 d . . . C60 C 0.4501(2) 0.6109(3) 0.0352(2) 0.0624(12) Uani 1 1 d . . . H60A H 0.4296 0.6219 0.0827 0.094 Uiso 1 1 calc R . . H60B H 0.4750 0.6618 0.0384 0.094 Uiso 1 1 calc R . . H60C H 0.4883 0.5707 0.0271 0.094 Uiso 1 1 calc R . . C61 C 0.4169(3) 0.5643(3) -0.1044(3) 0.095(2) Uani 1 1 d . . . H61A H 0.4590 0.5286 -0.1109 0.143 Uiso 1 1 calc R . . H61B H 0.4374 0.6176 -0.0999 0.143 Uiso 1 1 calc R . . H61C H 0.3762 0.5391 -0.1486 0.143 Uiso 1 1 calc R . . C62 C 0.3215(3) 0.6394(3) -0.0208(3) 0.0729(14) Uani 1 1 d . . . H62A H 0.2774 0.6153 -0.0618 0.109 Uiso 1 1 calc R . . H62B H 0.3454 0.6887 -0.0219 0.109 Uiso 1 1 calc R . . H62C H 0.3033 0.6541 0.0283 0.109 Uiso 1 1 calc R . . C63 C 0.3654(2) 0.8607(2) 0.2645(2) 0.0438(9) Uani 1 1 d . . . C64 C 0.3840(3) 0.9534(2) 0.2981(3) 0.0724(14) Uani 1 1 d . . . H64A H 0.3913 0.9692 0.2573 0.109 Uiso 1 1 calc R . . H64B H 0.4317 0.9699 0.3350 0.109 Uiso 1 1 calc R . . H64C H 0.3408 0.9805 0.3237 0.109 Uiso 1 1 calc R . . C65 C 0.4384(2) 0.8222(2) 0.2340(2) 0.0528(10) Uani 1 1 d . . . H65A H 0.4279 0.7623 0.2094 0.079 Uiso 1 1 calc R . . H65B H 0.4812 0.8384 0.2762 0.079 Uiso 1 1 calc R . . H65C H 0.4528 0.8410 0.1969 0.079 Uiso 1 1 calc R . . C66 C 0.2990(3) 0.8359(3) 0.1986(3) 0.0768(15) Uani 1 1 d . . . H66A H 0.2875 0.7762 0.1745 0.115 Uiso 1 1 calc R . . H66B H 0.3142 0.8539 0.1612 0.115 Uiso 1 1 calc R . . H66C H 0.2526 0.8616 0.2179 0.115 Uiso 1 1 calc R . . C67 C 0.27513(17) 0.20627(18) 0.34517(17) 0.0259(7) Uani 1 1 d . . . C68 C 0.25787(19) 0.12389(19) 0.32708(18) 0.0313(8) Uani 1 1 d . . . H68 H 0.2986 0.0897 0.3245 0.038 Uiso 1 1 calc R . . C69 C 0.18100(19) 0.09196(19) 0.31286(18) 0.0335(8) Uani 1 1 d . . . H69 H 0.1684 0.0366 0.3033 0.040 Uiso 1 1 calc R . . C70 C 0.12324(18) 0.14141(19) 0.31280(18) 0.0317(8) Uani 1 1 d . . . H70 H 0.0706 0.1191 0.3026 0.038 Uiso 1 1 calc R . . C71 C 0.21274(17) 0.25188(18) 0.34366(16) 0.0240(7) Uani 1 1 d . . . H71 H 0.2234 0.3081 0.3552 0.029 Uiso 1 1 calc R . . C72 C 0.41548(17) 0.24668(18) 0.45625(18) 0.0281(7) Uani 1 1 d . . . C73 C 0.48206(18) 0.2970(2) 0.49755(19) 0.0337(8) Uani 1 1 d . . . H73 H 0.5010 0.3376 0.4835 0.040 Uiso 1 1 calc R . . C74 C 0.5214(2) 0.2896(2) 0.5585(2) 0.0396(9) Uani 1 1 d . . . H74 H 0.5679 0.3239 0.5853 0.047 Uiso 1 1 calc R . . C75 C 0.4936(2) 0.2327(2) 0.5809(2) 0.0426(9) Uani 1 1 d . . . H75 H 0.5213 0.2271 0.6227 0.051 Uiso 1 1 calc R . . C76 C 0.4261(2) 0.1842(2) 0.5427(2) 0.0441(9) Uani 1 1 d . . . H76 H 0.4058 0.1462 0.5592 0.053 Uiso 1 1 calc R . . C77 C 0.3869(2) 0.1903(2) 0.47988(19) 0.0368(8) Uani 1 1 d . . . H77 H 0.3404 0.1559 0.4531 0.044 Uiso 1 1 calc R . . C78 C 0.42247(19) 0.17263(19) 0.29818(19) 0.0307(8) Uani 1 1 d . . . C79 C 0.3869(2) 0.1321(2) 0.2235(2) 0.0381(8) Uani 1 1 d . . . H79 H 0.3370 0.1451 0.2094 0.046 Uiso 1 1 calc R . . C80 C 0.4232(3) 0.0723(2) 0.1687(2) 0.0518(10) Uani 1 1 d . . . H80 H 0.3986 0.0453 0.1174 0.062 Uiso 1 1 calc R . . C81 C 0.4950(3) 0.0530(3) 0.1896(3) 0.0600(12) Uani 1 1 d . . . H81 H 0.5202 0.0125 0.1525 0.072 Uiso 1 1 calc R . . C82 C 0.5302(2) 0.0914(2) 0.2629(3) 0.0577(11) Uani 1 1 d . . . H82 H 0.5797 0.0773 0.2766 0.069 Uiso 1 1 calc R . . C83 C 0.4947(2) 0.1511(2) 0.3181(2) 0.0444(9) Uani 1 1 d . . . H83 H 0.5197 0.1771 0.3693 0.053 Uiso 1 1 calc R . . C84 C 0.46750(17) 0.45570(19) 0.27522(17) 0.0263(7) Uani 1 1 d . . . C85 C 0.40677(18) 0.47865(19) 0.23917(17) 0.0295(7) Uani 1 1 d . . . H85 H 0.3589 0.4449 0.2227 0.035 Uiso 1 1 calc R . . C86 C 0.47794(19) 0.5913(2) 0.24930(19) 0.0369(8) Uani 1 1 d . . . H86 H 0.4823 0.6384 0.2399 0.044 Uiso 1 1 calc R . . C87 C 0.5412(2) 0.5742(2) 0.2863(2) 0.0404(9) Uani 1 1 d . . . H87 H 0.5884 0.6091 0.3021 0.048 Uiso 1 1 calc R . . C88 C 0.53612(19) 0.5058(2) 0.30070(18) 0.0343(8) Uani 1 1 d . . . H88 H 0.5790 0.4938 0.3275 0.041 Uiso 1 1 calc R . . C89 C 0.54232(17) 0.33136(19) 0.30383(17) 0.0285(7) Uani 1 1 d . . . C90 C 0.57279(19) 0.2658(2) 0.25005(19) 0.0386(8) Uani 1 1 d . . . H90 H 0.5439 0.2351 0.2010 0.046 Uiso 1 1 calc R . . C91 C 0.6454(2) 0.2455(2) 0.2681(2) 0.0488(10) Uani 1 1 d . . . H91 H 0.6659 0.2001 0.2312 0.059 Uiso 1 1 calc R . . C92 C 0.6887(2) 0.2897(2) 0.3388(2) 0.0424(9) Uani 1 1 d . . . H92 H 0.7388 0.2751 0.3503 0.051 Uiso 1 1 calc R . . C93 C 0.65870(19) 0.3555(2) 0.3926(2) 0.0365(8) Uani 1 1 d . . . H93 H 0.6884 0.3865 0.4412 0.044 Uiso 1 1 calc R . . C94 C 0.58608(18) 0.3763(2) 0.37599(18) 0.0301(7) Uani 1 1 d . . . H94 H 0.5655 0.4212 0.4134 0.036 Uiso 1 1 calc R . . C95 C 0.39614(18) 0.29732(18) 0.19534(18) 0.0290(7) Uani 1 1 d . . . C96 C 0.31611(19) 0.27722(19) 0.18762(19) 0.0342(8) Uani 1 1 d . . . H96 H 0.2908 0.2953 0.2315 0.041 Uiso 1 1 calc R . . C97 C 0.2736(2) 0.2313(2) 0.1166(2) 0.0435(9) Uani 1 1 d . . . H97 H 0.2194 0.2169 0.1114 0.052 Uiso 1 1 calc R . . C98 C 0.3112(3) 0.2066(2) 0.0530(2) 0.0553(11) Uani 1 1 d . . . H98 H 0.2825 0.1745 0.0041 0.066 Uiso 1 1 calc R . . C99 C 0.3895(2) 0.2279(3) 0.0597(2) 0.0554(11) Uani 1 1 d . . . H99 H 0.4147 0.2107 0.0158 0.066 Uiso 1 1 calc R . . C100 C 0.4308(2) 0.2743(2) 0.13071(19) 0.0415(9) Uani 1 1 d . . . H100 H 0.4843 0.2908 0.1352 0.050 Uiso 1 1 calc R . . 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 Pt1 0.02353(7) 0.01851(7) 0.02821(8) 0.01140(5) 0.00284(5) -0.00315(5) Zn1 0.02578(19) 0.01787(18) 0.02371(19) 0.00593(16) 0.00370(15) -0.00715(14) Zn2 0.0348(2) 0.02214(19) 0.0325(2) 0.01583(17) 0.00139(17) -0.00825(16) Cl1 0.0354(4) 0.0276(4) 0.0333(5) 0.0119(4) 0.0107(4) -0.0015(3) Cl2 0.0456(5) 0.0192(4) 0.0367(5) 0.0120(4) 0.0065(4) -0.0026(3) P1 0.0250(4) 0.0207(4) 0.0335(5) 0.0147(4) 0.0044(4) -0.0010(3) P2 0.0239(4) 0.0228(4) 0.0289(5) 0.0136(4) 0.0021(3) -0.0047(3) O1 0.0312(12) 0.0230(11) 0.0259(12) 0.0073(10) 0.0001(9) -0.0125(9) O2 0.0303(12) 0.0270(12) 0.0233(12) 0.0023(10) 0.0072(9) -0.0105(10) O3 0.0569(16) 0.0292(13) 0.0356(14) 0.0210(12) 0.0031(12) -0.0113(11) O4 0.0556(16) 0.0234(13) 0.0408(15) 0.0183(12) 0.0002(12) -0.0099(11) N1 0.0261(14) 0.0188(13) 0.0241(14) 0.0060(12) 0.0018(11) -0.0053(11) N2 0.0291(14) 0.0170(13) 0.0214(14) 0.0040(12) 0.0059(11) -0.0048(11) N3 0.0318(15) 0.0242(14) 0.0287(15) 0.0138(13) 0.0009(12) -0.0077(12) N4 0.0290(14) 0.0187(14) 0.0296(15) 0.0119(13) 0.0014(11) -0.0071(11) N5 0.0295(14) 0.0204(14) 0.0239(14) 0.0086(12) 0.0038(11) -0.0028(11) N6 0.0321(15) 0.0269(15) 0.0340(16) 0.0185(13) 0.0032(12) -0.0069(12) C1 0.0227(16) 0.0214(16) 0.0261(18) 0.0088(14) 0.0034(13) -0.0017(13) C2 0.0259(17) 0.0211(16) 0.0322(19) 0.0103(15) 0.0045(14) -0.0018(13) C3 0.0308(18) 0.0240(17) 0.036(2) 0.0099(16) -0.0032(15) -0.0089(14) C4 0.0320(18) 0.0315(19) 0.0293(18) 0.0104(16) -0.0043(14) -0.0096(15) C5 0.039(2) 0.034(2) 0.0300(19) 0.0148(16) -0.0011(15) -0.0097(16) C6 0.0271(17) 0.0210(16) 0.0300(18) 0.0080(15) -0.0012(14) -0.0059(13) C7 0.0312(17) 0.0225(17) 0.0275(18) 0.0110(15) 0.0046(14) -0.0035(14) C8 0.0239(16) 0.0153(15) 0.0296(17) 0.0098(14) -0.0007(13) -0.0062(12) C9 0.0322(17) 0.0164(16) 0.0237(17) 0.0050(14) 0.0008(14) -0.0062(13) C10 0.0279(17) 0.0227(17) 0.0298(18) 0.0127(15) 0.0034(14) -0.0039(13) C11 0.0255(16) 0.0196(16) 0.0329(18) 0.0105(15) 0.0007(14) -0.0061(13) C12 0.0325(17) 0.0179(16) 0.0259(17) 0.0072(14) 0.0052(14) -0.0046(13) C13 0.0252(16) 0.0169(15) 0.0299(18) 0.0099(14) 0.0052(13) -0.0027(13) C14 0.0314(18) 0.0156(16) 0.036(2) 0.0052(15) 0.0065(15) -0.0059(13) C15 0.0316(18) 0.0223(17) 0.0262(17) 0.0062(15) 0.0069(14) -0.0052(14) C16 0.037(2) 0.0310(19) 0.032(2) 0.0023(16) 0.0064(16) -0.0144(15) C17 0.042(2) 0.040(2) 0.0265(19) 0.0033(17) 0.0094(16) -0.0106(17) C18 0.0349(19) 0.038(2) 0.0273(19) 0.0098(17) 0.0113(15) -0.0053(16) C19 0.0298(18) 0.0260(18) 0.0307(19) 0.0086(16) 0.0078(15) -0.0009(14) C20 0.0265(17) 0.0249(17) 0.0268(18) 0.0043(15) 0.0086(14) -0.0018(14) C21 0.0378(19) 0.034(2) 0.036(2) 0.0233(18) -0.0038(16) -0.0083(15) C22 0.0393(19) 0.0330(19) 0.0276(18) 0.0153(16) 0.0038(15) -0.0085(15) C23 0.043(2) 0.038(2) 0.034(2) 0.0146(18) 0.0007(16) -0.0172(17) C24 0.051(2) 0.044(2) 0.0281(19) 0.0150(18) 0.0007(17) -0.0192(18) C25 0.054(2) 0.056(3) 0.033(2) 0.024(2) 0.0027(18) -0.023(2) C26 0.049(2) 0.040(2) 0.0279(19) 0.0169(18) -0.0016(16) -0.0172(17) C27 0.0374(19) 0.0293(19) 0.035(2) 0.0187(17) 0.0006(15) -0.0109(15) C28 0.0239(16) 0.0235(17) 0.0347(19) 0.0111(16) 0.0034(14) -0.0042(13) C29 0.0222(16) 0.0193(16) 0.039(2) 0.0126(15) 0.0020(14) -0.0017(13) C30 0.0265(17) 0.0218(17) 0.047(2) 0.0162(17) -0.0020(15) -0.0020(14) C31 0.0296(18) 0.0202(17) 0.058(2) 0.0205(18) 0.0012(16) -0.0017(14) C32 0.034(2) 0.0169(17) 0.069(3) 0.0182(19) 0.0073(18) -0.0030(14) C33 0.0302(19) 0.0207(17) 0.055(2) 0.0094(17) 0.0080(17) -0.0042(14) C34 0.0266(17) 0.0255(18) 0.045(2) 0.0159(17) 0.0059(15) -0.0043(14) C35 0.052(2) 0.0373(19) 0.0265(17) 0.0106(16) -0.0062(15) -0.0151(16) C36A 0.048(3) 0.062(3) 0.040(3) 0.014(3) -0.014(2) -0.015(3) C37A 0.074(3) 0.053(3) 0.026(2) 0.010(2) -0.009(2) -0.025(3) C38A 0.069(3) 0.046(3) 0.031(2) 0.005(2) -0.001(3) 0.001(3) C36B 0.069(6) 0.056(6) 0.033(5) 0.002(5) -0.015(5) -0.013(5) C37B 0.064(6) 0.045(5) 0.029(5) 0.008(5) -0.015(5) -0.010(5) C38B 0.059(7) 0.047(6) 0.034(6) -0.001(5) -0.004(6) -0.018(6) C39 0.065(2) 0.070(3) 0.031(2) 0.005(2) -0.0007(18) -0.025(2) C40A 0.065(4) 0.067(5) 0.048(4) 0.006(4) -0.024(3) -0.007(4) C41A 0.104(6) 0.089(7) 0.027(4) 0.010(4) 0.004(4) -0.034(5) C42A 0.078(5) 0.076(5) 0.038(4) -0.009(4) -0.007(4) -0.021(4) C40B 0.070(5) 0.075(5) 0.040(4) 0.004(5) -0.005(4) -0.035(5) C41B 0.065(5) 0.089(6) 0.038(5) -0.014(4) -0.026(4) -0.015(5) C42B 0.088(6) 0.077(7) 0.031(5) 0.008(5) -0.004(4) -0.009(5) C43 0.0296(18) 0.0286(18) 0.0356(19) 0.0122(16) 0.0044(15) -0.0084(14) C44 0.055(2) 0.055(3) 0.050(2) 0.024(2) -0.0015(19) -0.033(2) C45 0.051(2) 0.045(2) 0.057(2) 0.034(2) 0.0077(19) -0.0055(18) C46 0.046(2) 0.047(2) 0.057(3) 0.016(2) 0.025(2) -0.0003(19) C47 0.0278(17) 0.0331(19) 0.0348(19) 0.0143(16) 0.0074(15) -0.0050(14) C48 0.037(2) 0.057(3) 0.046(2) 0.028(2) 0.0053(17) -0.0110(18) C49 0.042(2) 0.035(2) 0.053(2) 0.0212(19) 0.0132(18) -0.0029(16) C50 0.0311(19) 0.037(2) 0.037(2) 0.0130(17) 0.0076(15) -0.0045(15) C51 0.080(3) 0.051(2) 0.034(2) 0.0078(18) 0.0115(19) -0.026(2) C52A 0.095(5) 0.060(4) 0.050(4) -0.001(3) 0.020(4) -0.016(4) C53A 0.084(5) 0.056(5) 0.051(5) 0.001(4) 0.014(4) -0.030(4) C54A 0.096(5) 0.061(4) 0.040(4) -0.007(4) 0.031(4) -0.027(4) C52B 0.086(5) 0.054(5) 0.045(5) -0.002(4) 0.022(4) -0.015(4) C53B 0.093(6) 0.051(5) 0.045(5) 0.004(4) 0.016(4) -0.021(4) C54B 0.117(6) 0.062(5) 0.026(4) -0.002(4) 0.011(5) -0.022(5) C55 0.044(2) 0.0219(18) 0.058(2) 0.0051(18) 0.0143(19) -0.0072(16) C56 0.074(3) 0.038(2) 0.062(3) -0.003(2) 0.024(2) -0.025(2) C57 0.056(3) 0.033(2) 0.059(3) 0.009(2) 0.012(2) -0.0143(19) C58 0.066(3) 0.036(2) 0.098(4) 0.006(3) 0.024(3) 0.005(2) C59 0.077(3) 0.044(2) 0.040(2) 0.023(2) 0.008(2) -0.025(2) C60 0.061(3) 0.051(3) 0.064(3) 0.018(2) 0.007(2) -0.028(2) C61 0.146(5) 0.067(3) 0.065(3) 0.021(3) 0.040(3) -0.055(3) C62 0.107(4) 0.057(3) 0.069(3) 0.047(3) -0.002(3) -0.021(3) C63 0.049(2) 0.030(2) 0.064(3) 0.032(2) 0.006(2) 0.0003(17) C64 0.103(4) 0.030(2) 0.100(4) 0.040(3) 0.031(3) 0.005(2) C65 0.062(3) 0.041(2) 0.065(3) 0.031(2) 0.019(2) -0.002(2) C66 0.078(3) 0.078(3) 0.105(4) 0.073(3) -0.003(3) -0.001(3) C67 0.0271(17) 0.0223(17) 0.0276(17) 0.0114(14) 0.0023(13) -0.0063(13) C68 0.0334(18) 0.0242(17) 0.0362(19) 0.0147(16) -0.0007(15) -0.0008(14) C69 0.039(2) 0.0206(17) 0.040(2) 0.0149(16) -0.0024(16) -0.0071(15) C70 0.0314(18) 0.0254(18) 0.0356(19) 0.0130(16) 0.0002(15) -0.0115(14) C71 0.0295(17) 0.0182(16) 0.0217(16) 0.0068(14) 0.0037(13) -0.0060(13) C72 0.0280(17) 0.0251(17) 0.0358(19) 0.0175(16) 0.0048(14) 0.0010(14) C73 0.0299(18) 0.0332(19) 0.044(2) 0.0236(17) 0.0038(16) -0.0018(15) C74 0.036(2) 0.035(2) 0.047(2) 0.0196(18) -0.0032(17) -0.0037(16) C75 0.051(2) 0.038(2) 0.040(2) 0.0212(18) -0.0064(18) 0.0050(18) C76 0.055(2) 0.034(2) 0.051(2) 0.0272(19) 0.0027(19) -0.0058(18) C77 0.039(2) 0.0291(19) 0.042(2) 0.0188(17) -0.0035(16) -0.0076(15) C78 0.0355(19) 0.0204(17) 0.042(2) 0.0164(16) 0.0144(16) 0.0041(14) C79 0.048(2) 0.0245(18) 0.046(2) 0.0175(18) 0.0161(18) 0.0024(16) C80 0.072(3) 0.039(2) 0.047(2) 0.016(2) 0.024(2) 0.005(2) C81 0.075(3) 0.043(3) 0.066(3) 0.020(2) 0.039(3) 0.020(2) C82 0.053(3) 0.051(3) 0.078(3) 0.030(3) 0.029(2) 0.024(2) C83 0.046(2) 0.033(2) 0.059(3) 0.022(2) 0.0182(19) 0.0106(17) C84 0.0295(17) 0.0263(17) 0.0237(17) 0.0118(15) 0.0050(14) -0.0042(14) C85 0.0317(18) 0.0254(17) 0.0335(19) 0.0163(16) 0.0022(14) -0.0097(14) C86 0.038(2) 0.033(2) 0.045(2) 0.0238(18) 0.0046(17) -0.0105(16) C87 0.034(2) 0.039(2) 0.051(2) 0.0261(19) -0.0009(17) -0.0159(16) C88 0.0328(19) 0.037(2) 0.037(2) 0.0213(17) 0.0011(15) -0.0054(15) C89 0.0258(17) 0.0307(18) 0.0310(18) 0.0162(16) 0.0025(14) -0.0037(14) C90 0.0330(19) 0.042(2) 0.033(2) 0.0092(17) 0.0050(16) 0.0035(16) C91 0.038(2) 0.046(2) 0.049(2) 0.005(2) 0.0137(18) 0.0124(18) C92 0.0267(19) 0.050(2) 0.051(2) 0.022(2) 0.0050(17) 0.0085(17) C93 0.0300(19) 0.044(2) 0.035(2) 0.0176(18) 0.0005(15) -0.0017(16) C94 0.0294(18) 0.0295(18) 0.0317(19) 0.0135(16) 0.0054(14) -0.0007(14) C95 0.0358(19) 0.0212(17) 0.0302(18) 0.0137(15) -0.0021(15) -0.0041(14) C96 0.038(2) 0.0266(18) 0.036(2) 0.0140(16) -0.0012(16) -0.0036(15) C97 0.040(2) 0.032(2) 0.049(2) 0.0140(19) -0.0129(18) -0.0066(16) C98 0.073(3) 0.042(2) 0.033(2) 0.0060(19) -0.014(2) -0.006(2) C99 0.064(3) 0.062(3) 0.034(2) 0.016(2) 0.003(2) -0.004(2) C100 0.041(2) 0.047(2) 0.036(2) 0.0193(19) 0.0020(17) -0.0082(17) _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 Pt1 P2 2.2386(8) . ? Pt1 P1 2.2514(8) . ? Pt1 Cl2 2.3291(8) . ? Pt1 Cl1 2.3502(8) . ? Zn1 O2 1.945(2) . ? Zn1 O1 1.9710(19) . ? Zn1 N1 2.061(2) . ? Zn1 N2 2.099(2) . ? Zn1 N5 2.130(2) . ? Zn2 O3 1.943(2) . ? Zn2 O4 1.950(2) . ? Zn2 N3 2.090(2) . ? Zn2 N4 2.091(2) . ? Zn2 N6 2.120(3) . ? P1 C72 1.810(3) . ? P1 C67 1.819(3) . ? P1 C78 1.830(3) . ? P2 C89 1.810(3) . ? P2 C95 1.818(3) . ? P2 C84 1.827(3) . ? O1 C1 1.284(3) . ? O2 C20 1.297(4) . ? O3 C21 1.304(4) . ? O4 C30 1.300(4) . ? N1 C7 1.294(4) . ? N1 C8 1.419(3) . ? N2 C14 1.297(4) . ? N2 C13 1.399(4) . ? N3 C27 1.304(4) . ? N3 C10 1.403(4) . ? N4 C28 1.296(4) . ? N4 C11 1.418(3) . ? N5 C70 1.339(4) . ? N5 C71 1.345(4) . ? N6 C85 1.331(4) . ? N6 C86 1.332(4) . ? C1 C6 1.423(4) . ? C1 C2 1.443(4) . ? C2 C3 1.382(4) . ? C2 C43 1.536(4) . ? C3 C4 1.414(4) . ? C3 H3 0.9500 . ? C4 C5 1.361(4) . ? C4 C35 1.532(4) . ? C5 C6 1.418(4) . ? C5 H5 0.9500 . ? C6 C7 1.426(4) . ? C7 H7 0.9500 . ? C8 C9 1.377(4) . ? C8 C13 1.416(4) . ? C9 C10 1.394(4) . ? C9 H9 0.9500 . ? C10 C11 1.419(4) . ? C11 C12 1.382(4) . ? C12 C13 1.387(4) . ? C12 H12 0.9500 . ? C14 C15 1.427(4) . ? C14 H14 0.9500 . ? C15 C16 1.423(4) . ? C15 C20 1.426(4) . ? C16 C17 1.352(4) . ? C16 H16 0.9500 . ? C17 C18 1.408(4) . ? C17 C39 1.520(5) . ? C18 C19 1.373(4) . ? C18 H18 0.9500 . ? C19 C20 1.432(4) . ? C19 C47 1.539(4) . ? C21 C26 1.427(5) . ? C21 C22 1.428(4) . ? C22 C23 1.407(5) . ? C22 C27 1.425(4) . ? C23 C24 1.371(5) . ? C23 H23 0.9500 . ? C24 C25 1.418(5) . ? C24 C51 1.534(5) . ? C25 C26 1.367(5) . ? C25 H25 0.9500 . ? C26 C59 1.535(5) . ? C27 H27 0.9500 . ? C28 C29 1.431(4) . ? C28 H28 0.9500 . ? C29 C34 1.409(4) . ? C29 C30 1.416(4) . ? C30 C31 1.435(4) . ? C31 C32 1.376(5) . ? C31 C63 1.530(5) . ? C32 C33 1.406(5) . ? C32 H32 0.9500 . ? C33 C34 1.364(4) . ? C33 C55 1.523(5) . ? C34 H34 0.9500 . ? C35 C38A 1.525(4) . ? C35 C37A 1.529(4) . ? C35 C36B 1.531(5) . ? C35 C38B 1.535(5) . ? C35 C37B 1.539(5) . ? C35 C36A 1.545(4) . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C37A H37A 0.9800 . ? C37A H37B 0.9800 . ? C37A H37C 0.9800 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37B H37D 0.9800 . ? C37B H37E 0.9800 . ? C37B H37F 0.9800 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39 C41A 1.512(5) . ? C39 C40A 1.515(4) . ? C39 C40B 1.516(5) . ? C39 C42B 1.517(5) . ? C39 C41B 1.545(5) . ? C39 C42A 1.552(5) . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C41A H41A 0.9800 . ? C41A H41B 0.9800 . ? C41A H41C 0.9800 . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41B H41D 0.9800 . ? C41B H41E 0.9800 . ? C41B H41F 0.9800 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? C43 C45 1.523(5) . ? C43 C46 1.531(5) . ? C43 C44 1.540(4) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.528(4) . ? C47 C50 1.539(4) . ? C47 C49 1.551(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C53B 1.528(5) . ? C51 C52B 1.530(5) . ? C51 C54A 1.530(4) . ? C51 C53A 1.531(4) . ? C51 C54B 1.556(5) . ? C51 C52A 1.562(5) . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C54A H54A 0.9800 . ? C54A H54B 0.9800 . ? C54A H54C 0.9800 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C55 C58 1.528(5) . ? C55 C56 1.545(5) . ? C55 C57 1.549(5) . ? 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 C61 1.539(5) . ? C59 C60 1.549(5) . ? C59 C62 1.553(6) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.524(5) . ? C63 C66 1.529(6) . ? C63 C65 1.531(5) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.391(4) . ? C67 C71 1.394(4) . ? C68 C69 1.385(4) . ? C68 H68 0.9500 . ? C69 C70 1.372(4) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 H71 0.9500 . ? C72 C73 1.380(4) . ? C72 C77 1.388(4) . ? C73 C74 1.370(4) . ? C73 H73 0.9500 . ? C74 C75 1.374(5) . ? C74 H74 0.9500 . ? C75 C76 1.369(5) . ? C75 H75 0.9500 . ? C76 C77 1.389(5) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C79 1.382(5) . ? C78 C83 1.393(5) . ? C79 C80 1.394(5) . ? C79 H79 0.9500 . ? C80 C81 1.375(6) . ? C80 H80 0.9500 . ? C81 C82 1.357(6) . ? C81 H81 0.9500 . ? C82 C83 1.389(5) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 C88 1.376(4) . ? C84 C85 1.380(4) . ? C85 H85 0.9500 . ? C86 C87 1.368(5) . ? C86 H86 0.9500 . ? C87 C88 1.387(4) . ? C87 H87 0.9500 . ? C88 H88 0.9500 . ? C89 C90 1.383(4) . ? C89 C94 1.405(4) . ? C90 C91 1.379(5) . ? C90 H90 0.9500 . ? C91 C92 1.379(5) . ? C91 H91 0.9500 . ? C92 C93 1.382(5) . ? C92 H92 0.9500 . ? C93 C94 1.375(4) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C95 C100 1.376(5) . ? C95 C96 1.399(4) . ? C96 C97 1.383(4) . ? C96 H96 0.9500 . ? C97 C98 1.386(5) . ? C97 H97 0.9500 . ? C98 C99 1.376(6) . ? C98 H98 0.9500 . ? C99 C100 1.376(5) . ? C99 H99 0.9500 . ? C100 H100 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 P2 Pt1 P1 96.22(3) . . ? P2 Pt1 Cl2 91.11(3) . . ? P1 Pt1 Cl2 172.64(3) . . ? P2 Pt1 Cl1 177.06(3) . . ? P1 Pt1 Cl1 85.39(3) . . ? Cl2 Pt1 Cl1 87.32(3) . . ? O2 Zn1 O1 95.61(8) . . ? O2 Zn1 N1 152.20(10) . . ? O1 Zn1 N1 90.22(9) . . ? O2 Zn1 N2 88.64(9) . . ? O1 Zn1 N2 162.70(9) . . ? N1 Zn1 N2 78.58(9) . . ? O2 Zn1 N5 103.20(9) . . ? O1 Zn1 N5 97.10(9) . . ? N1 Zn1 N5 103.01(9) . . ? N2 Zn1 N5 98.24(9) . . ? O3 Zn2 O4 94.49(9) . . ? O3 Zn2 N3 88.35(9) . . ? O4 Zn2 N3 152.80(10) . . ? O3 Zn2 N4 157.37(10) . . ? O4 Zn2 N4 89.50(9) . . ? N3 Zn2 N4 78.29(10) . . ? O3 Zn2 N6 106.77(10) . . ? O4 Zn2 N6 101.78(10) . . ? N3 Zn2 N6 103.26(10) . . ? N4 Zn2 N6 94.14(10) . . ? C72 P1 C67 107.25(14) . . ? C72 P1 C78 102.04(15) . . ? C67 P1 C78 101.37(14) . . ? C72 P1 Pt1 110.55(10) . . ? C67 P1 Pt1 111.23(10) . . ? C78 P1 Pt1 123.03(10) . . ? C89 P2 C95 110.70(15) . . ? C89 P2 C84 104.19(14) . . ? C95 P2 C84 99.03(14) . . ? C89 P2 Pt1 111.55(10) . . ? C95 P2 Pt1 115.44(11) . . ? C84 P2 Pt1 114.80(10) . . ? C1 O1 Zn1 130.63(18) . . ? C20 O2 Zn1 127.18(18) . . ? C21 O3 Zn2 127.59(19) . . ? C30 O4 Zn2 129.7(2) . . ? C7 N1 C8 121.1(2) . . ? C7 N1 Zn1 124.0(2) . . ? C8 N1 Zn1 114.45(18) . . ? C14 N2 C13 123.4(2) . . ? C14 N2 Zn1 121.2(2) . . ? C13 N2 Zn1 114.14(18) . . ? C27 N3 C10 122.0(3) . . ? C27 N3 Zn2 121.6(2) . . ? C10 N3 Zn2 114.88(19) . . ? C28 N4 C11 122.4(3) . . ? C28 N4 Zn2 122.8(2) . . ? C11 N4 Zn2 114.49(19) . . ? C70 N5 C71 118.3(3) . . ? C70 N5 Zn1 118.4(2) . . ? C71 N5 Zn1 123.2(2) . . ? C85 N6 C86 116.9(3) . . ? C85 N6 Zn2 116.6(2) . . ? C86 N6 Zn2 125.6(2) . . ? O1 C1 C6 123.1(3) . . ? O1 C1 C2 119.9(3) . . ? C6 C1 C2 116.9(3) . . ? C3 C2 C1 118.7(3) . . ? C3 C2 C43 121.1(3) . . ? C1 C2 C43 120.2(3) . . ? C2 C3 C4 124.4(3) . . ? C2 C3 H3 117.8 . . ? C4 C3 H3 117.8 . . ? C5 C4 C3 116.4(3) . . ? C5 C4 C35 123.2(3) . . ? C3 C4 C35 120.4(3) . . ? C4 C5 C6 122.6(3) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? C5 C6 C1 120.6(3) . . ? C5 C6 C7 114.7(3) . . ? C1 C6 C7 124.6(3) . . ? N1 C7 C6 127.0(3) . . ? N1 C7 H7 116.5 . . ? C6 C7 H7 116.5 . . ? C9 C8 C13 119.9(3) . . ? C9 C8 N1 124.5(3) . . ? C13 C8 N1 115.5(2) . . ? C8 C9 C10 121.3(3) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C9 C10 N3 125.2(3) . . ? C9 C10 C11 118.6(3) . . ? N3 C10 C11 116.2(3) . . ? C12 C11 N4 125.6(3) . . ? C12 C11 C10 119.5(3) . . ? N4 C11 C10 114.8(3) . . ? C11 C12 C13 121.5(3) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C12 C13 N2 125.7(3) . . ? C12 C13 C8 118.7(3) . . ? N2 C13 C8 115.6(2) . . ? N2 C14 C15 126.6(3) . . ? N2 C14 H14 116.7 . . ? C15 C14 H14 116.7 . . ? C16 C15 C20 119.9(3) . . ? C16 C15 C14 116.1(3) . . ? C20 C15 C14 124.0(3) . . ? C17 C16 C15 122.8(3) . . ? C17 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? C16 C17 C18 116.3(3) . . ? C16 C17 C39 121.6(3) . . ? C18 C17 C39 122.1(3) . . ? C19 C18 C17 124.8(3) . . ? C19 C18 H18 117.6 . . ? C17 C18 H18 117.6 . . ? C18 C19 C20 118.8(3) . . ? C18 C19 C47 122.0(3) . . ? C20 C19 C47 119.2(3) . . ? O2 C20 C15 123.0(3) . . ? O2 C20 C19 119.7(3) . . ? C15 C20 C19 117.3(3) . . ? O3 C21 C26 119.8(3) . . ? O3 C21 C22 122.4(3) . . ? C26 C21 C22 117.7(3) . . ? C23 C22 C27 115.9(3) . . ? C23 C22 C21 120.3(3) . . ? C27 C22 C21 123.8(3) . . ? C24 C23 C22 122.4(3) . . ? C24 C23 H23 118.8 . . ? C22 C23 H23 118.8 . . ? C23 C24 C25 116.0(3) . . ? C23 C24 C51 121.9(3) . . ? C25 C24 C51 122.1(3) . . ? C26 C25 C24 124.8(3) . . ? C26 C25 H25 117.6 . . ? C24 C25 H25 117.6 . . ? C25 C26 C21 118.7(3) . . ? C25 C26 C59 122.0(3) . . ? C21 C26 C59 119.3(3) . . ? N3 C27 C22 126.7(3) . . ? N3 C27 H27 116.6 . . ? C22 C27 H27 116.6 . . ? N4 C28 C29 126.0(3) . . ? N4 C28 H28 117.0 . . ? C29 C28 H28 117.0 . . ? C34 C29 C30 119.8(3) . . ? C34 C29 C28 115.4(3) . . ? C30 C29 C28 124.7(3) . . ? O4 C30 C29 123.5(3) . . ? O4 C30 C31 118.4(3) . . ? C29 C30 C31 118.0(3) . . ? C32 C31 C30 118.1(3) . . ? C32 C31 C63 121.3(3) . . ? C30 C31 C63 120.5(3) . . ? C31 C32 C33 124.9(3) . . ? C31 C32 H32 117.5 . . ? C33 C32 H32 117.5 . . ? C34 C33 C32 116.0(3) . . ? C34 C33 C55 124.6(3) . . ? C32 C33 C55 119.5(3) . . ? C33 C34 C29 123.1(3) . . ? C33 C34 H34 118.5 . . ? C29 C34 H34 118.5 . . ? C38A C35 C37A 109.8(4) . . ? C38A C35 C36B 139.8(7) . . ? C37A C35 C36B 61.8(8) . . ? C38A C35 C4 108.1(3) . . ? C37A C35 C4 111.8(3) . . ? C36B C35 C4 111.4(7) . . ? C37A C35 C38B 132.9(8) . . ? C36B C35 C38B 116.5(11) . . ? C4 C35 C38B 111.5(7) . . ? C38A C35 C37B 65.1(7) . . ? C37A C35 C37B 50.4(7) . . ? C36B C35 C37B 110.8(11) . . ? C4 C35 C37B 104.7(6) . . ? C38B C35 C37B 100.8(10) . . ? C38A C35 C36A 109.7(4) . . ? C37A C35 C36A 107.6(3) . . ? C36B C35 C36A 48.8(8) . . ? C4 C35 C36A 109.8(3) . . ? C38B C35 C36A 73.6(8) . . ? C37B C35 C36A 144.7(7) . . ? C35 C36A H36A 109.5 . . ? C35 C36A H36B 109.5 . . ? C35 C36A H36C 109.5 . . ? C35 C37A H37A 109.5 . . ? C35 C37A H37B 109.5 . . ? C35 C37A H37C 109.5 . . ? C35 C38A H38A 109.5 . . ? C35 C38A H38B 109.5 . . ? C35 C38A H38C 109.5 . . ? C35 C36B H36D 109.5 . . ? C35 C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C35 C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C35 C37B H37D 109.5 . . ? C35 C37B H37E 109.5 . . ? H37D C37B H37E 109.5 . . ? C35 C37B H37F 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.5 . . ? C35 C38B H38D 109.5 . . ? C35 C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C35 C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C41A C39 C40A 125.2(7) . . ? C41A C39 C40B 130.5(7) . . ? C40A C39 C42B 136.3(7) . . ? C40B C39 C42B 118.5(8) . . ? C41A C39 C17 113.7(5) . . ? C40A C39 C17 111.1(4) . . ? C40B C39 C17 115.4(5) . . ? C42B C39 C17 112.6(6) . . ? C41A C39 C41B 74.1(6) . . ? C40A C39 C41B 64.3(6) . . ? C40B C39 C41B 97.7(7) . . ? C42B C39 C41B 103.6(7) . . ? C17 C39 C41B 106.2(4) . . ? C41A C39 C42A 96.8(6) . . ? C40A C39 C42A 99.6(6) . . ? C40B C39 C42A 64.1(6) . . ? C42B C39 C42A 67.5(6) . . ? C17 C39 C42A 106.1(4) . . ? C41B C39 C42A 147.4(5) . . ? C39 C40A H40A 109.5 . . ? C39 C40A H40B 109.5 . . ? C39 C40A H40C 109.5 . . ? C39 C41A H41A 109.5 . . ? C39 C41A H41B 109.5 . . ? C39 C41A H41C 109.5 . . ? C39 C42A H42A 109.5 . . ? C39 C42A H42B 109.5 . . ? C39 C42A H42C 109.5 . . ? C39 C40B H40D 109.5 . . ? C39 C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C39 C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? C39 C41B H41D 109.5 . . ? C39 C41B H41E 109.5 . . ? H41D C41B H41E 109.5 . . ? C39 C41B H41F 109.5 . . ? H41D C41B H41F 109.5 . . ? H41E C41B H41F 109.5 . . ? C39 C42B H42D 109.5 . . ? C39 C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C39 C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? C45 C43 C46 109.1(3) . . ? C45 C43 C2 110.9(3) . . ? C46 C43 C2 109.9(3) . . ? C45 C43 C44 107.6(3) . . ? C46 C43 C44 107.2(3) . . ? C2 C43 C44 112.1(3) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C19 111.8(3) . . ? C48 C47 C50 108.2(3) . . ? C19 C47 C50 109.4(3) . . ? C48 C47 C49 107.8(3) . . ? C19 C47 C49 110.7(3) . . ? C50 C47 C49 108.8(3) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C53B C51 C52B 119.5(7) . . ? C53B C51 C54A 129.7(6) . . ? C52B C51 C53A 139.1(6) . . ? C54A C51 C53A 115.2(5) . . ? C53B C51 C24 112.3(5) . . ? C52B C51 C24 108.4(5) . . ? C54A C51 C24 118.0(4) . . ? C53A C51 C24 112.3(4) . . ? C53B C51 C54B 109.7(7) . . ? C52B C51 C54B 102.0(6) . . ? C54A C51 C54B 58.5(5) . . ? C53A C51 C54B 72.8(6) . . ? C24 C51 C54B 103.3(4) . . ? C53B C51 C52A 63.2(6) . . ? C52B C51 C52A 62.9(5) . . ? C54A C51 C52A 100.8(6) . . ? C53A C51 C52A 99.9(6) . . ? C24 C51 C52A 107.8(4) . . ? C54B C51 C52A 148.5(5) . . ? C51 C52A H52A 109.5 . . ? C51 C52A H52B 109.5 . . ? C51 C52A H52C 109.5 . . ? C51 C53A H53A 109.5 . . ? C51 C53A H53B 109.5 . . ? C51 C53A H53C 109.5 . . ? C51 C54A H54A 109.5 . . ? C51 C54A H54B 109.5 . . ? C51 C54A H54C 109.5 . . ? C51 C52B H52D 109.5 . . ? C51 C52B H52E 109.5 . . ? H52D C52B H52E 109.5 . . ? C51 C52B H52F 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? C51 C53B H53D 109.5 . . ? C51 C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C51 C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C51 C54B H54D 109.5 . . ? C51 C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C51 C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? C33 C55 C58 110.1(3) . . ? C33 C55 C56 112.3(3) . . ? C58 C55 C56 107.8(3) . . ? C33 C55 C57 109.8(3) . . ? C58 C55 C57 109.3(3) . . ? C56 C55 C57 107.5(3) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C26 C59 C61 111.7(3) . . ? C26 C59 C60 110.4(3) . . ? C61 C59 C60 107.5(4) . . ? C26 C59 C62 109.7(3) . . ? C61 C59 C62 107.1(4) . . ? C60 C59 C62 110.4(3) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C66 107.8(3) . . ? C64 C63 C31 111.7(3) . . ? C66 C63 C31 110.5(3) . . ? C64 C63 C65 107.0(3) . . ? C66 C63 C65 109.4(4) . . ? C31 C63 C65 110.3(3) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 C71 117.3(3) . . ? C68 C67 P1 121.1(2) . . ? C71 C67 P1 121.6(2) . . ? C69 C68 C67 119.6(3) . . ? C69 C68 H68 120.2 . . ? C67 C68 H68 120.2 . . ? C70 C69 C68 119.0(3) . . ? C70 C69 H69 120.5 . . ? C68 C69 H69 120.5 . . ? N5 C70 C69 122.6(3) . . ? N5 C70 H70 118.7 . . ? C69 C70 H70 118.7 . . ? N5 C71 C67 123.0(3) . . ? N5 C71 H71 118.5 . . ? C67 C71 H71 118.5 . . ? C73 C72 C77 118.4(3) . . ? C73 C72 P1 117.7(2) . . ? C77 C72 P1 123.6(2) . . ? C74 C73 C72 121.2(3) . . ? C74 C73 H73 119.4 . . ? C72 C73 H73 119.4 . . ? C73 C74 C75 120.1(3) . . ? C73 C74 H74 119.9 . . ? C75 C74 H74 119.9 . . ? C76 C75 C74 119.7(3) . . ? C76 C75 H75 120.1 . . ? C74 C75 H75 120.1 . . ? C75 C76 C77 120.3(3) . . ? C75 C76 H76 119.8 . . ? C77 C76 H76 119.8 . . ? C72 C77 C76 120.1(3) . . ? C72 C77 H77 120.0 . . ? C76 C77 H77 120.0 . . ? C79 C78 C83 118.6(3) . . ? C79 C78 P1 120.8(3) . . ? C83 C78 P1 120.6(3) . . ? C78 C79 C80 121.0(4) . . ? C78 C79 H79 119.5 . . ? C80 C79 H79 119.5 . . ? C81 C80 C79 119.3(4) . . ? C81 C80 H80 120.3 . . ? C79 C80 H80 120.3 . . ? C82 C81 C80 120.4(4) . . ? C82 C81 H81 119.8 . . ? C80 C81 H81 119.8 . . ? C81 C82 C83 120.9(4) . . ? C81 C82 H82 119.5 . . ? C83 C82 H82 119.5 . . ? C82 C83 C78 119.8(4) . . ? C82 C83 H83 120.1 . . ? C78 C83 H83 120.1 . . ? C88 C84 C85 117.5(3) . . ? C88 C84 P2 125.9(2) . . ? C85 C84 P2 116.5(2) . . ? N6 C85 C84 124.7(3) . . ? N6 C85 H85 117.6 . . ? C84 C85 H85 117.6 . . ? N6 C86 C87 122.7(3) . . ? N6 C86 H86 118.6 . . ? C87 C86 H86 118.6 . . ? C86 C87 C88 119.6(3) . . ? C86 C87 H87 120.2 . . ? C88 C87 H87 120.2 . . ? C84 C88 C87 118.5(3) . . ? C84 C88 H88 120.8 . . ? C87 C88 H88 120.8 . . ? C90 C89 C94 119.4(3) . . ? C90 C89 P2 124.7(2) . . ? C94 C89 P2 115.9(2) . . ? C91 C90 C89 119.6(3) . . ? C91 C90 H90 120.2 . . ? C89 C90 H90 120.2 . . ? C90 C91 C92 121.3(3) . . ? C90 C91 H91 119.4 . . ? C92 C91 H91 119.4 . . ? C91 C92 C93 119.3(3) . . ? C91 C92 H92 120.3 . . ? C93 C92 H92 120.3 . . ? C94 C93 C92 120.3(3) . . ? C94 C93 H93 119.8 . . ? C92 C93 H93 119.8 . . ? C93 C94 C89 120.1(3) . . ? C93 C94 H94 120.0 . . ? C89 C94 H94 120.0 . . ? C100 C95 C96 118.7(3) . . ? C100 C95 P2 122.5(2) . . ? C96 C95 P2 118.3(2) . . ? C97 C96 C95 120.5(3) . . ? C97 C96 H96 119.7 . . ? C95 C96 H96 119.7 . . ? C96 C97 C98 119.0(3) . . ? C96 C97 H97 120.5 . . ? C98 C97 H97 120.5 . . ? C99 C98 C97 121.1(3) . . ? C99 C98 H98 119.5 . . ? C97 C98 H98 119.5 . . ? C100 C99 C98 119.2(4) . . ? C100 C99 H99 120.4 . . ? C98 C99 H99 120.4 . . ? C95 C100 C99 121.4(3) . . ? C95 C100 H100 119.3 . . ? C99 C100 H100 119.3 . . ? 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 P2 Pt1 P1 C72 124.47(11) . . . . ? Cl1 Pt1 P1 C72 -53.06(11) . . . . ? P2 Pt1 P1 C67 -116.49(11) . . . . ? Cl1 Pt1 P1 C67 65.98(11) . . . . ? P2 Pt1 P1 C78 3.84(14) . . . . ? Cl1 Pt1 P1 C78 -173.69(14) . . . . ? P1 Pt1 P2 C89 -62.87(11) . . . . ? Cl2 Pt1 P2 C89 117.78(11) . . . . ? P1 Pt1 P2 C95 64.62(11) . . . . ? Cl2 Pt1 P2 C95 -114.73(11) . . . . ? P1 Pt1 P2 C84 178.90(11) . . . . ? Cl2 Pt1 P2 C84 -0.45(11) . . . . ? O2 Zn1 O1 C1 149.7(3) . . . . ? N1 Zn1 O1 C1 -3.0(3) . . . . ? N2 Zn1 O1 C1 46.1(4) . . . . ? N5 Zn1 O1 C1 -106.2(3) . . . . ? O1 Zn1 O2 C20 163.7(3) . . . . ? N1 Zn1 O2 C20 -95.1(3) . . . . ? N2 Zn1 O2 C20 -33.1(3) . . . . ? N5 Zn1 O2 C20 65.1(3) . . . . ? O4 Zn2 O3 C21 173.2(3) . . . . ? N3 Zn2 O3 C21 -33.9(3) . . . . ? N4 Zn2 O3 C21 -87.3(4) . . . . ? N6 Zn2 O3 C21 69.4(3) . . . . ? O3 Zn2 O4 C30 174.9(3) . . . . ? N3 Zn2 O4 C30 79.7(3) . . . . ? N4 Zn2 O4 C30 17.2(3) . . . . ? N6 Zn2 O4 C30 -77.0(3) . . . . ? O2 Zn1 N1 C7 -96.6(3) . . . . ? O1 Zn1 N1 C7 5.9(3) . . . . ? N2 Zn1 N1 C7 -160.8(3) . . . . ? N5 Zn1 N1 C7 103.3(3) . . . . ? O2 Zn1 N1 C8 75.8(3) . . . . ? O1 Zn1 N1 C8 178.3(2) . . . . ? N2 Zn1 N1 C8 11.6(2) . . . . ? N5 Zn1 N1 C8 -84.4(2) . . . . ? O2 Zn1 N2 C14 27.0(2) . . . . ? O1 Zn1 N2 C14 131.6(3) . . . . ? N1 Zn1 N2 C14 -177.9(3) . . . . ? N5 Zn1 N2 C14 -76.2(2) . . . . ? O2 Zn1 N2 C13 -165.3(2) . . . . ? O1 Zn1 N2 C13 -60.7(4) . . . . ? N1 Zn1 N2 C13 -10.1(2) . . . . ? N5 Zn1 N2 C13 91.6(2) . . . . ? O3 Zn2 N3 C27 26.4(3) . . . . ? O4 Zn2 N3 C27 123.0(3) . . . . ? N4 Zn2 N3 C27 -172.0(3) . . . . ? N6 Zn2 N3 C27 -80.5(3) . . . . ? O3 Zn2 N3 C10 -167.4(2) . . . . ? O4 Zn2 N3 C10 -70.8(3) . . . . ? N4 Zn2 N3 C10 -5.8(2) . . . . ? N6 Zn2 N3 C10 85.7(2) . . . . ? O3 Zn2 N4 C28 -120.9(3) . . . . ? O4 Zn2 N4 C28 -20.4(2) . . . . ? N3 Zn2 N4 C28 -175.9(3) . . . . ? N6 Zn2 N4 C28 81.4(2) . . . . ? O3 Zn2 N4 C11 65.0(3) . . . . ? O4 Zn2 N4 C11 165.6(2) . . . . ? N3 Zn2 N4 C11 10.0(2) . . . . ? N6 Zn2 N4 C11 -92.7(2) . . . . ? O2 Zn1 N5 C70 80.0(2) . . . . ? O1 Zn1 N5 C70 -17.5(2) . . . . ? N1 Zn1 N5 C70 -109.4(2) . . . . ? N2 Zn1 N5 C70 170.5(2) . . . . ? O2 Zn1 N5 C71 -104.6(2) . . . . ? O1 Zn1 N5 C71 158.0(2) . . . . ? N1 Zn1 N5 C71 66.1(2) . . . . ? N2 Zn1 N5 C71 -14.0(2) . . . . ? O3 Zn2 N6 C85 -115.0(2) . . . . ? O4 Zn2 N6 C85 146.6(2) . . . . ? N3 Zn2 N6 C85 -22.7(2) . . . . ? N4 Zn2 N6 C85 56.3(2) . . . . ? O3 Zn2 N6 C86 76.6(3) . . . . ? O4 Zn2 N6 C86 -21.8(3) . . . . ? N3 Zn2 N6 C86 168.9(3) . . . . ? N4 Zn2 N6 C86 -112.2(3) . . . . ? Zn1 O1 C1 C6 1.5(4) . . . . ? Zn1 O1 C1 C2 -178.6(2) . . . . ? O1 C1 C2 C3 -174.5(3) . . . . ? C6 C1 C2 C3 5.4(4) . . . . ? O1 C1 C2 C43 5.5(4) . . . . ? C6 C1 C2 C43 -174.6(3) . . . . ? C1 C2 C3 C4 -3.3(5) . . . . ? C43 C2 C3 C4 176.8(3) . . . . ? C2 C3 C4 C5 -1.5(5) . . . . ? C2 C3 C4 C35 178.5(3) . . . . ? C3 C4 C5 C6 4.0(5) . . . . ? C35 C4 C5 C6 -175.9(3) . . . . ? C4 C5 C6 C1 -1.7(5) . . . . ? C4 C5 C6 C7 176.6(3) . . . . ? O1 C1 C6 C5 176.8(3) . . . . ? C2 C1 C6 C5 -3.1(4) . . . . ? O1 C1 C6 C7 -1.4(5) . . . . ? C2 C1 C6 C7 178.7(3) . . . . ? C8 N1 C7 C6 -179.8(3) . . . . ? Zn1 N1 C7 C6 -8.0(5) . . . . ? C5 C6 C7 N1 -173.1(3) . . . . ? C1 C6 C7 N1 5.2(5) . . . . ? C7 N1 C8 C9 -20.2(5) . . . . ? Zn1 N1 C8 C9 167.2(2) . . . . ? C7 N1 C8 C13 161.1(3) . . . . ? Zn1 N1 C8 C13 -11.5(3) . . . . ? C13 C8 C9 C10 -2.3(5) . . . . ? N1 C8 C9 C10 179.1(3) . . . . ? C8 C9 C10 N3 176.1(3) . . . . ? C8 C9 C10 C11 -4.4(5) . . . . ? C27 N3 C10 C9 -13.6(5) . . . . ? Zn2 N3 C10 C9 -179.8(2) . . . . ? C27 N3 C10 C11 166.9(3) . . . . ? Zn2 N3 C10 C11 0.7(3) . . . . ? C28 N4 C11 C12 -5.8(5) . . . . ? Zn2 N4 C11 C12 168.2(2) . . . . ? C28 N4 C11 C10 173.1(3) . . . . ? Zn2 N4 C11 C10 -12.8(3) . . . . ? C9 C10 C11 C12 7.4(5) . . . . ? N3 C10 C11 C12 -173.0(3) . . . . ? C9 C10 C11 N4 -171.6(3) . . . . ? N3 C10 C11 N4 7.9(4) . . . . ? N4 C11 C12 C13 175.1(3) . . . . ? C10 C11 C12 C13 -3.8(5) . . . . ? C11 C12 C13 N2 179.3(3) . . . . ? C11 C12 C13 C8 -2.9(5) . . . . ? C14 N2 C13 C12 -7.6(5) . . . . ? Zn1 N2 C13 C12 -175.0(2) . . . . ? C14 N2 C13 C8 174.5(3) . . . . ? Zn1 N2 C13 C8 7.1(3) . . . . ? C9 C8 C13 C12 5.9(4) . . . . ? N1 C8 C13 C12 -175.3(3) . . . . ? C9 C8 C13 N2 -176.0(3) . . . . ? N1 C8 C13 N2 2.8(4) . . . . ? C13 N2 C14 C15 178.9(3) . . . . ? Zn1 N2 C14 C15 -14.5(4) . . . . ? N2 C14 C15 C16 175.5(3) . . . . ? N2 C14 C15 C20 -5.2(5) . . . . ? C20 C15 C16 C17 0.4(5) . . . . ? C14 C15 C16 C17 179.8(3) . . . . ? C15 C16 C17 C18 -1.4(6) . . . . ? C15 C16 C17 C39 179.0(4) . . . . ? C16 C17 C18 C19 1.1(6) . . . . ? C39 C17 C18 C19 -179.2(4) . . . . ? C17 C18 C19 C20 0.1(5) . . . . ? C17 C18 C19 C47 -179.8(3) . . . . ? Zn1 O2 C20 C15 24.9(4) . . . . ? Zn1 O2 C20 C19 -155.5(2) . . . . ? C16 C15 C20 O2 -179.4(3) . . . . ? C14 C15 C20 O2 1.2(5) . . . . ? C16 C15 C20 C19 0.9(5) . . . . ? C14 C15 C20 C19 -178.4(3) . . . . ? C18 C19 C20 O2 179.2(3) . . . . ? C47 C19 C20 O2 -0.8(5) . . . . ? C18 C19 C20 C15 -1.1(5) . . . . ? C47 C19 C20 C15 178.8(3) . . . . ? Zn2 O3 C21 C26 -155.4(2) . . . . ? Zn2 O3 C21 C22 27.1(5) . . . . ? O3 C21 C22 C23 176.9(3) . . . . ? C26 C21 C22 C23 -0.6(5) . . . . ? O3 C21 C22 C27 -1.2(5) . . . . ? C26 C21 C22 C27 -178.7(3) . . . . ? C27 C22 C23 C24 178.7(3) . . . . ? C21 C22 C23 C24 0.5(5) . . . . ? C22 C23 C24 C25 0.0(5) . . . . ? C22 C23 C24 C51 178.3(3) . . . . ? C23 C24 C25 C26 -0.3(6) . . . . ? C51 C24 C25 C26 -178.6(4) . . . . ? C24 C25 C26 C21 0.1(6) . . . . ? C24 C25 C26 C59 -179.5(4) . . . . ? O3 C21 C26 C25 -177.3(3) . . . . ? C22 C21 C26 C25 0.4(5) . . . . ? O3 C21 C26 C59 2.3(5) . . . . ? C22 C21 C26 C59 179.9(3) . . . . ? C10 N3 C27 C22 -179.3(3) . . . . ? Zn2 N3 C27 C22 -14.1(5) . . . . ? C23 C22 C27 N3 177.8(3) . . . . ? C21 C22 C27 N3 -4.1(6) . . . . ? C11 N4 C28 C29 -170.9(3) . . . . ? Zn2 N4 C28 C29 15.5(4) . . . . ? N4 C28 C29 C34 177.0(3) . . . . ? N4 C28 C29 C30 1.1(5) . . . . ? Zn2 O4 C30 C29 -7.5(5) . . . . ? Zn2 O4 C30 C31 173.8(2) . . . . ? C34 C29 C30 O4 177.8(3) . . . . ? C28 C29 C30 O4 -6.5(5) . . . . ? C34 C29 C30 C31 -3.5(4) . . . . ? C28 C29 C30 C31 172.2(3) . . . . ? O4 C30 C31 C32 -178.1(3) . . . . ? C29 C30 C31 C32 3.1(4) . . . . ? O4 C30 C31 C63 2.1(5) . . . . ? C29 C30 C31 C63 -176.6(3) . . . . ? C30 C31 C32 C33 -1.0(5) . . . . ? C63 C31 C32 C33 178.8(3) . . . . ? C31 C32 C33 C34 -0.9(5) . . . . ? C31 C32 C33 C55 178.9(3) . . . . ? C32 C33 C34 C29 0.5(5) . . . . ? C55 C33 C34 C29 -179.3(3) . . . . ? C30 C29 C34 C33 1.7(5) . . . . ? C28 C29 C34 C33 -174.4(3) . . . . ? C5 C4 C35 C38A 116.3(4) . . . . ? C3 C4 C35 C38A -63.6(4) . . . . ? C5 C4 C35 C37A -4.6(5) . . . . ? C3 C4 C35 C37A 175.4(4) . . . . ? C5 C4 C35 C36B -71.6(10) . . . . ? C3 C4 C35 C36B 108.4(9) . . . . ? C5 C4 C35 C38B 156.4(9) . . . . ? C3 C4 C35 C38B -23.6(10) . . . . ? C5 C4 C35 C37B 48.2(9) . . . . ? C3 C4 C35 C37B -131.8(8) . . . . ? C5 C4 C35 C36A -124.0(4) . . . . ? C3 C4 C35 C36A 56.1(4) . . . . ? C16 C17 C39 C41A 160.2(6) . . . . ? C18 C17 C39 C41A -19.4(8) . . . . ? C16 C17 C39 C40A -52.2(7) . . . . ? C18 C17 C39 C40A 128.1(6) . . . . ? C16 C17 C39 C40B -13.5(8) . . . . ? C18 C17 C39 C40B 166.9(7) . . . . ? C16 C17 C39 C42B 126.9(7) . . . . ? C18 C17 C39 C42B -52.7(8) . . . . ? C16 C17 C39 C41B -120.4(6) . . . . ? C18 C17 C39 C41B 59.9(6) . . . . ? C16 C17 C39 C42A 55.0(6) . . . . ? C18 C17 C39 C42A -124.6(5) . . . . ? C3 C2 C43 C45 113.9(3) . . . . ? C1 C2 C43 C45 -66.0(4) . . . . ? C3 C2 C43 C46 -125.4(3) . . . . ? C1 C2 C43 C46 54.7(4) . . . . ? C3 C2 C43 C44 -6.3(4) . . . . ? C1 C2 C43 C44 173.8(3) . . . . ? C18 C19 C47 C48 0.2(5) . . . . ? C20 C19 C47 C48 -179.7(3) . . . . ? C18 C19 C47 C50 120.1(3) . . . . ? C20 C19 C47 C50 -59.8(4) . . . . ? C18 C19 C47 C49 -120.0(3) . . . . ? C20 C19 C47 C49 60.1(4) . . . . ? C23 C24 C51 C53B 6.1(8) . . . . ? C25 C24 C51 C53B -175.7(7) . . . . ? C23 C24 C51 C52B -128.2(6) . . . . ? C25 C24 C51 C52B 50.0(7) . . . . ? C23 C24 C51 C54A -174.7(6) . . . . ? C25 C24 C51 C54A 3.5(7) . . . . ? C23 C24 C51 C53A 47.6(7) . . . . ? C25 C24 C51 C53A -134.2(6) . . . . ? C23 C24 C51 C54B 124.2(6) . . . . ? C25 C24 C51 C54B -57.6(6) . . . . ? C23 C24 C51 C52A -61.5(5) . . . . ? C25 C24 C51 C52A 116.7(5) . . . . ? C34 C33 C55 C58 -122.8(4) . . . . ? C32 C33 C55 C58 57.4(4) . . . . ? C34 C33 C55 C56 -2.7(5) . . . . ? C32 C33 C55 C56 177.5(3) . . . . ? C34 C33 C55 C57 116.9(4) . . . . ? C32 C33 C55 C57 -62.9(4) . . . . ? C25 C26 C59 C61 -1.4(6) . . . . ? C21 C26 C59 C61 179.1(4) . . . . ? C25 C26 C59 C60 -120.9(4) . . . . ? C21 C26 C59 C60 59.5(5) . . . . ? C25 C26 C59 C62 117.2(4) . . . . ? C21 C26 C59 C62 -62.3(4) . . . . ? C32 C31 C63 C64 -2.4(5) . . . . ? C30 C31 C63 C64 177.3(3) . . . . ? C32 C31 C63 C66 -122.5(4) . . . . ? C30 C31 C63 C66 57.3(4) . . . . ? C32 C31 C63 C65 116.4(4) . . . . ? C30 C31 C63 C65 -63.8(4) . . . . ? C72 P1 C67 C68 -63.6(3) . . . . ? C78 P1 C67 C68 42.9(3) . . . . ? Pt1 P1 C67 C68 175.4(2) . . . . ? C72 P1 C67 C71 116.5(3) . . . . ? C78 P1 C67 C71 -137.0(3) . . . . ? Pt1 P1 C67 C71 -4.5(3) . . . . ? C71 C67 C68 C69 -3.7(4) . . . . ? P1 C67 C68 C69 176.4(2) . . . . ? C67 C68 C69 C70 3.6(5) . . . . ? C71 N5 C70 C69 -2.4(5) . . . . ? Zn1 N5 C70 C69 173.3(2) . . . . ? C68 C69 C70 N5 -0.5(5) . . . . ? C70 N5 C71 C67 2.3(4) . . . . ? Zn1 N5 C71 C67 -173.2(2) . . . . ? C68 C67 C71 N5 0.8(4) . . . . ? P1 C67 C71 N5 -179.3(2) . . . . ? C67 P1 C72 C73 -162.1(3) . . . . ? C78 P1 C72 C73 91.8(3) . . . . ? Pt1 P1 C72 C73 -40.7(3) . . . . ? C67 P1 C72 C77 23.3(3) . . . . ? C78 P1 C72 C77 -82.8(3) . . . . ? Pt1 P1 C72 C77 144.7(3) . . . . ? C77 C72 C73 C74 2.9(5) . . . . ? P1 C72 C73 C74 -172.0(3) . . . . ? C72 C73 C74 C75 -1.7(5) . . . . ? C73 C74 C75 C76 -0.8(6) . . . . ? C74 C75 C76 C77 2.2(6) . . . . ? C73 C72 C77 C76 -1.5(5) . . . . ? P1 C72 C77 C76 173.0(3) . . . . ? C75 C76 C77 C72 -1.0(6) . . . . ? C72 P1 C78 C79 152.4(3) . . . . ? C67 P1 C78 C79 41.8(3) . . . . ? Pt1 P1 C78 C79 -83.1(3) . . . . ? C72 P1 C78 C83 -26.9(3) . . . . ? C67 P1 C78 C83 -137.5(3) . . . . ? Pt1 P1 C78 C83 97.7(3) . . . . ? C83 C78 C79 C80 -1.7(5) . . . . ? P1 C78 C79 C80 179.0(3) . . . . ? C78 C79 C80 C81 0.8(5) . . . . ? C79 C80 C81 C82 0.2(6) . . . . ? C80 C81 C82 C83 -0.2(6) . . . . ? C81 C82 C83 C78 -0.7(6) . . . . ? C79 C78 C83 C82 1.6(5) . . . . ? P1 C78 C83 C82 -179.1(3) . . . . ? C89 P2 C84 C88 -24.0(3) . . . . ? C95 P2 C84 C88 -138.2(3) . . . . ? Pt1 P2 C84 C88 98.3(3) . . . . ? C89 P2 C84 C85 159.7(2) . . . . ? C95 P2 C84 C85 45.5(3) . . . . ? Pt1 P2 C84 C85 -78.0(2) . . . . ? C86 N6 C85 C84 0.0(5) . . . . ? Zn2 N6 C85 C84 -169.5(2) . . . . ? C88 C84 C85 N6 1.6(5) . . . . ? P2 C84 C85 N6 178.2(2) . . . . ? C85 N6 C86 C87 -0.8(5) . . . . ? Zn2 N6 C86 C87 167.7(3) . . . . ? N6 C86 C87 C88 -0.1(6) . . . . ? C85 C84 C88 C87 -2.4(5) . . . . ? P2 C84 C88 C87 -178.6(3) . . . . ? C86 C87 C88 C84 1.7(5) . . . . ? C95 P2 C89 C90 1.5(3) . . . . ? C84 P2 C89 C90 -104.1(3) . . . . ? Pt1 P2 C89 C90 131.5(3) . . . . ? C95 P2 C89 C94 -177.3(2) . . . . ? C84 P2 C89 C94 77.1(3) . . . . ? Pt1 P2 C89 C94 -47.3(2) . . . . ? C94 C89 C90 C91 0.3(5) . . . . ? P2 C89 C90 C91 -178.5(3) . . . . ? C89 C90 C91 C92 -0.6(6) . . . . ? C90 C91 C92 C93 0.3(6) . . . . ? C91 C92 C93 C94 0.4(5) . . . . ? C92 C93 C94 C89 -0.8(5) . . . . ? C90 C89 C94 C93 0.4(5) . . . . ? P2 C89 C94 C93 179.3(2) . . . . ? C89 P2 C95 C100 -46.8(3) . . . . ? C84 P2 C95 C100 62.2(3) . . . . ? Pt1 P2 C95 C100 -174.7(2) . . . . ? C89 P2 C95 C96 141.5(2) . . . . ? C84 P2 C95 C96 -109.5(3) . . . . ? Pt1 P2 C95 C96 13.5(3) . . . . ? C100 C95 C96 C97 3.5(5) . . . . ? P2 C95 C96 C97 175.6(3) . . . . ? C95 C96 C97 C98 -1.1(5) . . . . ? C96 C97 C98 C99 -0.7(6) . . . . ? C97 C98 C99 C100 0.1(6) . . . . ? C96 C95 C100 C99 -4.1(5) . . . . ? P2 C95 C100 C99 -175.9(3) . . . . ? C98 C99 C100 C95 2.4(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.196 _refine_diff_density_min -0.708 _refine_diff_density_rms 0.079 #=========================================================================== # Prof. Dr. A.L.Spek, Laboratory of Crystal and Structural Chemistry # # Bijvoet Center for Biomolecular Research, Utrecht University. # # (Kruytgebouw, room N801), Padualaan 8, 3584 CH Utrecht, The Netherlands. # # E-mail: a.l.spek@chem.uu.nl http://www.cryst.chem.uu.nl/ # # http://www.cryst.chem.uu.nl/platon/ # # anonymous ftp: xraysoft.chem.uu.nl # # FAX : (31)-30-2533940 PHONE : (31)-30-2532538/2533/3902/3502 # #=========================================================================== data_s3366a _database_code_depnum_ccdc_archive 'CCDC 638014' # Compound (1).(a)2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; # SQUEEZE RESULTS loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.056 0.500 0.000 1020.7 169.2 2 0.446 0.677 0.454 7.7 0.4 3 0.553 0.323 0.546 7.7 0.3 _platon_squeeze_details ; ? ; # note: disordered solvent excluded _chemical_formula_moiety 'C100 H114 N6 O4 P2 Zn2, 0.8(C H2 Cl2)' _chemical_formula_sum 'C100.80 H115.60 Cl1.60 N6 O4 P2 Zn2' _chemical_formula_weight 1724.59 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.799(2) _cell_length_b 18.411(3) _cell_length_c 20.4292(18) _cell_angle_alpha 110.621(8) _cell_angle_beta 107.510(10) _cell_angle_gamma 96.557(12) _cell_volume 5465.4(14) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 154 _cell_measurement_theta_min 3.438 _cell_measurement_theta_max 18.490 _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.048 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1823.2 _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_reflns_number 123114 _diffrn_reflns_av_R_equivalents 0.0642 _diffrn_reflns_av_sigmaI/netI 0.0427 _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 -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 22.50 _reflns_number_total 14272 _reflns_number_gt 10808 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DIRAX _computing_data_reduction 'EvalCCD and SADABS' _computing_structure_solution DIRDIF99 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLATON _computing_publication_material PLATON _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^)+(0.0740P)^2^+5.6607P] 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 14272 _refine_ls_number_parameters 1168 _refine_ls_number_restraints 207 _refine_ls_R_factor_all 0.0722 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1448 _refine_ls_wR_factor_gt 0.1358 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.13253(3) 0.07486(3) 0.22378(2) 0.02499(14) Uani 1 1 d . . . P1 P 0.18827(8) -0.24771(7) 0.15753(7) 0.0441(3) Uani 1 1 d . . . O1 O 0.21321(17) 0.17778(16) 0.29636(14) 0.0330(7) Uani 1 1 d . . . O2 O 0.08993(15) 0.05604(15) 0.29747(13) 0.0264(6) Uani 1 1 d . . . N1 N 0.2134(2) -0.00469(19) 0.22153(17) 0.0288(8) Uani 1 1 d . . . N2 N 0.12474(18) 0.11090(18) 0.13730(16) 0.0238(7) Uani 1 1 d . . . N3 N 0.01721(18) -0.00431(18) 0.13970(16) 0.0231(7) Uani 1 1 d . . . C1 C 0.1690(3) -0.2634(3) 0.2358(3) 0.0449(12) Uani 1 1 d . . . C2 C 0.1264(3) -0.2191(3) 0.2782(3) 0.0535(13) Uani 1 1 d . . . H2 H 0.1068 -0.1763 0.2682 0.064 Uiso 1 1 calc R . . C3 C 0.1123(4) -0.2369(3) 0.3346(3) 0.0607(14) Uani 1 1 d . . . H3 H 0.0818 -0.2070 0.3623 0.073 Uiso 1 1 calc R . . C4 C 0.1416(4) -0.2969(4) 0.3513(3) 0.0741(17) Uani 1 1 d . . . H4 H 0.1321 -0.3084 0.3905 0.089 Uiso 1 1 calc R . . C5 C 0.1850(5) -0.3404(4) 0.3108(4) 0.091(2) Uani 1 1 d . . . H5 H 0.2053 -0.3824 0.3217 0.109 Uiso 1 1 calc R . . C6 C 0.1991(4) -0.3230(3) 0.2544(3) 0.0701(16) Uani 1 1 d . . . H6 H 0.2303 -0.3527 0.2276 0.084 Uiso 1 1 calc R . . C7 C 0.0794(3) -0.2614(2) 0.0928(2) 0.0379(11) Uani 1 1 d . . . C8 C 0.0048(3) -0.2970(3) 0.0963(3) 0.0516(13) Uani 1 1 d . . . H8 H 0.0084 -0.3128 0.1365 0.062 Uiso 1 1 calc R . . C9 C -0.0747(3) -0.3101(3) 0.0428(3) 0.0621(15) Uani 1 1 d . . . H9 H -0.1253 -0.3339 0.0468 0.074 Uiso 1 1 calc R . . C10 C -0.0810(3) -0.2886(3) -0.0166(3) 0.0545(13) Uani 1 1 d . . . H10 H -0.1358 -0.2983 -0.0538 0.065 Uiso 1 1 calc R . . C11 C -0.0085(3) -0.2535(3) -0.0217(3) 0.0527(13) Uani 1 1 d . . . H11 H -0.0126 -0.2384 -0.0623 0.063 Uiso 1 1 calc R . . C12 C 0.0711(3) -0.2399(3) 0.0325(3) 0.0516(13) Uani 1 1 d . . . H12 H 0.1214 -0.2154 0.0285 0.062 Uiso 1 1 calc R . . C13 C 0.2303(3) -0.1385(3) 0.1981(2) 0.0367(11) Uani 1 1 d . . . C14 C 0.1807(3) -0.0839(2) 0.1923(2) 0.0321(10) Uani 1 1 d . . . H14 H 0.1202 -0.1040 0.1662 0.039 Uiso 1 1 calc R . . C15 C 0.2980(3) 0.0231(3) 0.2586(2) 0.0431(12) Uani 1 1 d . . . H15 H 0.3219 0.0793 0.2804 0.052 Uiso 1 1 calc R . . C16 C 0.3519(3) -0.0262(3) 0.2665(3) 0.0631(16) Uani 1 1 d . . . H16 H 0.4121 -0.0044 0.2930 0.076 Uiso 1 1 calc R . . C17 C 0.3185(3) -0.1065(3) 0.2362(3) 0.0570(14) Uani 1 1 d . . . H17 H 0.3557 -0.1411 0.2411 0.068 Uiso 1 1 calc R . . C18 C -0.0577(2) -0.0591(2) 0.0013(2) 0.0253(9) Uani 1 1 d . . . H18 H -0.0975 -0.0990 0.0026 0.030 Uiso 1 1 calc R . . C19 C 0.0054(2) -0.0046(2) 0.0674(2) 0.0228(9) Uani 1 1 d . . . C20 C 0.0641(2) 0.0567(2) 0.0674(2) 0.0242(9) Uani 1 1 d . . . C21 C 0.1711(2) 0.1782(2) 0.1464(2) 0.0272(9) Uani 1 1 d . . . H21 H 0.1638 0.1870 0.1021 0.033 Uiso 1 1 calc R . . C22 C 0.2311(2) 0.2400(2) 0.2146(2) 0.0263(9) Uani 1 1 d . A . C23 C 0.2491(2) 0.2378(2) 0.2868(2) 0.0275(9) Uani 1 1 d . . . C24 C 0.3096(2) 0.3057(2) 0.3509(2) 0.0267(9) Uani 1 1 d . . . C25 C 0.3322(3) 0.3063(3) 0.4301(2) 0.0385(11) Uani 1 1 d . . . C26 C 0.4000(3) 0.3833(3) 0.4910(2) 0.0560(14) Uani 1 1 d . . . H26A H 0.4529 0.3872 0.4801 0.084 Uiso 1 1 calc R . . H26B H 0.4127 0.3813 0.5404 0.084 Uiso 1 1 calc R . . H26C H 0.3774 0.4301 0.4913 0.084 Uiso 1 1 calc R . . C27 C 0.2507(3) 0.3016(3) 0.4495(3) 0.0524(13) Uani 1 1 d . . . H27A H 0.2267 0.3472 0.4473 0.079 Uiso 1 1 calc R . . H27B H 0.2654 0.3032 0.5002 0.079 Uiso 1 1 calc R . . H27C H 0.2080 0.2516 0.4132 0.079 Uiso 1 1 calc R . . C28 C 0.3707(3) 0.2351(3) 0.4333(2) 0.0510(13) Uani 1 1 d . . . H28A H 0.3266 0.1849 0.4005 0.077 Uiso 1 1 calc R . . H28B H 0.3906 0.2393 0.4850 0.077 Uiso 1 1 calc R . . H28C H 0.4194 0.2358 0.4163 0.077 Uiso 1 1 calc R . . C29 C 0.3471(3) 0.3682(2) 0.3389(2) 0.0352(10) Uani 1 1 d . . . H29 H 0.3862 0.4131 0.3819 0.042 Uiso 1 1 calc R . . C30 C 0.3322(3) 0.3711(3) 0.2682(2) 0.0397(11) Uani 1 1 d . A . C31 C 0.3791(4) 0.4426(3) 0.2620(3) 0.0698(13) Uani 1 1 d U . . C32 C 0.3640(6) 0.5227(6) 0.3188(5) 0.0772(19) Uani 0.60 1 d PDU A 1 H32A H 0.3951 0.5701 0.3172 0.116 Uiso 0.60 1 calc PR A 1 H32B H 0.3855 0.5256 0.3701 0.116 Uiso 0.60 1 calc PR A 1 H32C H 0.3023 0.5207 0.3032 0.116 Uiso 0.60 1 calc PR A 1 C33 C 0.4710(6) 0.4499(6) 0.2909(6) 0.0734(18) Uani 0.60 1 d PDU A 1 H33A H 0.5019 0.5033 0.3004 0.110 Uiso 0.60 1 calc PR A 1 H33B H 0.4862 0.4091 0.2539 0.110 Uiso 0.60 1 calc PR A 1 H33C H 0.4871 0.4424 0.3379 0.110 Uiso 0.60 1 calc PR A 1 C34 C 0.3429(7) 0.4443(6) 0.1876(5) 0.077(2) Uani 0.60 1 d PDU A 1 H34A H 0.2835 0.4493 0.1779 0.115 Uiso 0.60 1 calc PR A 1 H34B H 0.3437 0.3946 0.1489 0.115 Uiso 0.60 1 calc PR A 1 H34C H 0.3775 0.4901 0.1864 0.115 Uiso 0.60 1 calc PR A 1 C32A C 0.3403(9) 0.5068(9) 0.2812(8) 0.079(2) Uani 0.40 1 d PDU A 2 H32D H 0.3802 0.5566 0.2925 0.118 Uiso 0.40 1 calc PR A 2 H32E H 0.3262 0.5112 0.3254 0.118 Uiso 0.40 1 calc PR A 2 H32F H 0.2875 0.4973 0.2389 0.118 Uiso 0.40 1 calc PR A 2 C33A C 0.4782(9) 0.4706(10) 0.3117(8) 0.075(2) Uani 0.40 1 d PDU A 2 H33D H 0.5064 0.5119 0.3006 0.112 Uiso 0.40 1 calc PR A 2 H33E H 0.5041 0.4247 0.3004 0.112 Uiso 0.40 1 calc PR A 2 H33F H 0.4858 0.4924 0.3650 0.112 Uiso 0.40 1 calc PR A 2 C34A C 0.3778(10) 0.4195(9) 0.1792(6) 0.074(2) Uani 0.40 1 d PDU A 2 H34D H 0.3181 0.4033 0.1439 0.111 Uiso 0.40 1 calc PR A 2 H34E H 0.4053 0.3750 0.1661 0.111 Uiso 0.40 1 calc PR A 2 H34F H 0.4094 0.4658 0.1765 0.111 Uiso 0.40 1 calc PR A 2 C35 C 0.2739(3) 0.3064(2) 0.2080(2) 0.0365(11) Uani 1 1 d . . . H35 H 0.2615 0.3060 0.1593 0.044 Uiso 1 1 calc R A . C36 C -0.0337(2) -0.0544(2) 0.1492(2) 0.0256(9) Uani 1 1 d . . . H36 H -0.0815 -0.0902 0.1059 0.031 Uiso 1 1 calc R . . C37 C -0.0257(2) -0.0616(2) 0.2176(2) 0.0254(9) Uani 1 1 d . B . C38 C 0.0392(2) -0.0082(2) 0.2893(2) 0.0253(9) Uani 1 1 d . . . C39 C 0.0437(2) -0.0263(2) 0.3525(2) 0.0277(9) Uani 1 1 d . . . C40 C 0.1174(3) 0.0253(2) 0.4287(2) 0.0336(10) Uani 1 1 d . . . C41 C 0.1199(3) -0.0078(3) 0.4880(2) 0.0516(13) Uani 1 1 d . . . H41A H 0.0665 -0.0069 0.4981 0.077 Uiso 1 1 calc R . . H41B H 0.1691 0.0252 0.5345 0.077 Uiso 1 1 calc R . . H41C H 0.1258 -0.0630 0.4696 0.077 Uiso 1 1 calc R . . C42 C 0.1062(3) 0.1107(3) 0.4583(2) 0.0410(11) Uani 1 1 d . . . H42A H 0.1033 0.1326 0.4205 0.062 Uiso 1 1 calc R . . H42B H 0.1552 0.1442 0.5048 0.062 Uiso 1 1 calc R . . H42C H 0.0528 0.1101 0.4686 0.062 Uiso 1 1 calc R . . C43 C 0.2044(3) 0.0273(3) 0.4184(2) 0.0515(13) Uani 1 1 d . . . H43A H 0.2101 -0.0276 0.3962 0.077 Uiso 1 1 calc R . . H43B H 0.2512 0.0568 0.4673 0.077 Uiso 1 1 calc R . . H43C H 0.2074 0.0540 0.3849 0.077 Uiso 1 1 calc R . . C44 C -0.0186(3) -0.0884(2) 0.3441(2) 0.0318(10) Uani 1 1 d . . . H44 H -0.0157 -0.0983 0.3873 0.038 Uiso 1 1 calc R . . C45 C -0.0865(3) -0.1383(2) 0.2754(2) 0.0338(10) Uani 1 1 d . B . C46 C -0.1575(3) -0.2037(3) 0.2678(3) 0.0514(10) Uani 1 1 d U . . C47 C -0.2461(5) -0.1825(5) 0.2415(5) 0.0553(15) Uani 0.60 1 d PDU B 1 H47A H -0.2917 -0.2219 0.2401 0.083 Uiso 0.60 1 calc PR B 1 H47B H -0.2585 -0.1832 0.1911 0.083 Uiso 0.60 1 calc PR B 1 H47C H -0.2434 -0.1290 0.2767 0.083 Uiso 0.60 1 calc PR B 1 C48 C -0.1481(8) -0.2176(8) 0.3376(5) 0.0535(17) Uani 0.60 1 d PDU B 1 H48A H -0.1960 -0.2613 0.3266 0.080 Uiso 0.60 1 calc PR B 1 H48B H -0.1489 -0.1687 0.3771 0.080 Uiso 0.60 1 calc PR B 1 H48C H -0.0935 -0.2319 0.3545 0.080 Uiso 0.60 1 calc PR B 1 C49 C -0.1615(6) -0.2830(6) 0.2034(5) 0.0532(17) Uani 0.60 1 d PDU B 1 H49A H -0.1075 -0.2991 0.2179 0.080 Uiso 0.60 1 calc PR B 1 H49B H -0.1699 -0.2744 0.1573 0.080 Uiso 0.60 1 calc PR B 1 H49C H -0.2097 -0.3252 0.1945 0.080 Uiso 0.60 1 calc PR B 1 C47A C -0.2319(9) -0.1583(7) 0.2793(8) 0.0596(19) Uani 0.40 1 d PDU B 2 H47D H -0.2861 -0.1979 0.2621 0.089 Uiso 0.40 1 calc PR B 2 H47E H -0.2392 -0.1256 0.2502 0.089 Uiso 0.40 1 calc PR B 2 H47F H -0.2156 -0.1239 0.3327 0.089 Uiso 0.40 1 calc PR B 2 C48A C -0.1282(12) -0.2273(12) 0.3327(7) 0.055(2) Uani 0.40 1 d PDU B 2 H48D H -0.1090 -0.1796 0.3800 0.082 Uiso 0.40 1 calc PR B 2 H48E H -0.0804 -0.2527 0.3301 0.082 Uiso 0.40 1 calc PR B 2 H48F H -0.1761 -0.2651 0.3304 0.082 Uiso 0.40 1 calc PR B 2 C49A C -0.1959(9) -0.2741(8) 0.1932(6) 0.0529(19) Uani 0.40 1 d PDU B 2 H49D H -0.1519 -0.3028 0.1845 0.079 Uiso 0.40 1 calc PR B 2 H49E H -0.2173 -0.2554 0.1533 0.079 Uiso 0.40 1 calc PR B 2 H49F H -0.2437 -0.3102 0.1930 0.079 Uiso 0.40 1 calc PR B 2 C50 C -0.0860(3) -0.1241(2) 0.2138(2) 0.0321(10) Uani 1 1 d . . . H50 H -0.1285 -0.1583 0.1661 0.038 Uiso 1 1 calc R B . Zn2 Zn 0.61391(3) 0.11745(2) 0.22681(2) 0.02295(14) Uani 1 1 d . . . P2 P 0.92651(8) 0.19102(7) 0.17328(7) 0.0446(3) Uani 1 1 d . . . O3 O 0.58766(17) 0.08685(15) 0.30165(14) 0.0298(6) Uani 1 1 d . . . O4 O 0.64065(17) 0.23257(15) 0.28941(14) 0.0298(6) Uani 1 1 d . . . N4 N 0.7397(2) 0.10713(18) 0.23948(17) 0.0280(8) Uani 1 1 d . . . N5 N 0.54012(19) 0.00456(17) 0.14574(16) 0.0213(7) Uani 1 1 d . . . N6 N 0.57695(18) 0.14166(17) 0.13186(16) 0.0213(7) Uani 1 1 d . . . C51 C 0.9655(3) 0.2943(3) 0.2442(3) 0.0444(12) Uani 1 1 d . . . C52 C 0.9167(3) 0.3358(3) 0.2810(3) 0.0508(13) Uani 1 1 d . . . H52 H 0.8589 0.3102 0.2697 0.061 Uiso 1 1 calc R . . C53 C 0.9515(3) 0.4140(3) 0.3341(3) 0.0636(15) Uani 1 1 d . . . H53 H 0.9168 0.4421 0.3578 0.076 Uiso 1 1 calc R . . C54 C 1.0353(4) 0.4511(4) 0.3528(4) 0.0819(19) Uani 1 1 d . . . H54 H 1.0590 0.5047 0.3892 0.098 Uiso 1 1 calc R . . C55 C 1.0855(4) 0.4094(4) 0.3178(4) 0.095(2) Uani 1 1 d . . . H55 H 1.1443 0.4342 0.3313 0.114 Uiso 1 1 calc R . . C56 C 1.0506(3) 0.3328(3) 0.2641(3) 0.0623(15) Uani 1 1 d . . . H56 H 1.0853 0.3054 0.2398 0.075 Uiso 1 1 calc R . . C57 C 0.8365(3) 0.1946(3) 0.0973(3) 0.0423(12) Uani 1 1 d . . . C58 C 0.7956(4) 0.1233(3) 0.0337(3) 0.0589(14) Uani 1 1 d . . . H58 H 0.8142 0.0762 0.0327 0.071 Uiso 1 1 calc R . . C59 C 0.7286(4) 0.1187(4) -0.0282(3) 0.0655(16) Uani 1 1 d . . . H59 H 0.7011 0.0689 -0.0704 0.079 Uiso 1 1 calc R . . C60 C 0.7021(3) 0.1867(4) -0.0282(3) 0.0664(16) Uani 1 1 d . . . H60 H 0.6567 0.1843 -0.0706 0.080 Uiso 1 1 calc R . . C61 C 0.7421(3) 0.2589(3) 0.0342(3) 0.0594(14) Uani 1 1 d . . . H61 H 0.7241 0.3062 0.0349 0.071 Uiso 1 1 calc R . . C62 C 0.8089(3) 0.2614(3) 0.0956(3) 0.0512(13) Uani 1 1 d . . . H62 H 0.8364 0.3111 0.1378 0.061 Uiso 1 1 calc R . . C63 C 0.8673(3) 0.1449(3) 0.2175(2) 0.0363(11) Uani 1 1 d . . . C64 C 0.7822(3) 0.1404(2) 0.2070(2) 0.0324(10) Uani 1 1 d . . . H64 H 0.7512 0.1623 0.1746 0.039 Uiso 1 1 calc R . . C65 C 0.7839(3) 0.0763(3) 0.2856(2) 0.0365(11) Uani 1 1 d . . . H65 H 0.7549 0.0524 0.3091 0.044 Uiso 1 1 calc R . . C66 C 0.8693(3) 0.0781(3) 0.2997(3) 0.0514(13) Uani 1 1 d . . . H66 H 0.8990 0.0559 0.3325 0.062 Uiso 1 1 calc R . . C67 C 0.9115(3) 0.1125(3) 0.2658(3) 0.0430(12) Uani 1 1 d . . . H67 H 0.9708 0.1143 0.2751 0.052 Uiso 1 1 calc R . . C68 C 0.5200(2) 0.0714(2) -0.0071(2) 0.0238(9) Uani 1 1 d . . . H68 H 0.5341 0.1204 -0.0117 0.029 Uiso 1 1 calc R . . C69 C 0.5384(2) 0.0721(2) 0.0637(2) 0.0229(9) Uani 1 1 d . . . C70 C 0.5184(2) -0.0013(2) 0.0715(2) 0.0215(9) Uani 1 1 d . . . C71 C 0.5288(2) -0.0573(2) 0.1618(2) 0.0243(9) Uani 1 1 d . . . H71 H 0.5059 -0.1084 0.1209 0.029 Uiso 1 1 calc R . . C72 C 0.5480(2) -0.0553(2) 0.2366(2) 0.0248(9) Uani 1 1 d . . . C73 C 0.5748(2) 0.0159(2) 0.3026(2) 0.0235(9) Uani 1 1 d . . . C74 C 0.5854(2) 0.0093(2) 0.3724(2) 0.0267(9) Uani 1 1 d . . . C75 C 0.6131(3) 0.0860(2) 0.4452(2) 0.0310(10) Uani 1 1 d . . . C76 C 0.5457(3) 0.1348(3) 0.4387(2) 0.0397(11) Uani 1 1 d . . . H76A H 0.5382 0.1475 0.3948 0.060 Uiso 1 1 calc R . . H76B H 0.5649 0.1846 0.4842 0.060 Uiso 1 1 calc R . . H76C H 0.4908 0.1037 0.4329 0.060 Uiso 1 1 calc R . . C77 C 0.6217(3) 0.0670(3) 0.5144(2) 0.0501(13) Uani 1 1 d . . . H77A H 0.5657 0.0373 0.5080 0.075 Uiso 1 1 calc R . . H77B H 0.6413 0.1171 0.5596 0.075 Uiso 1 1 calc R . . H77C H 0.6636 0.0345 0.5195 0.075 Uiso 1 1 calc R . . C78 C 0.7010(3) 0.1366(3) 0.4597(3) 0.0494(12) Uani 1 1 d . . . H78A H 0.7445 0.1058 0.4658 0.074 Uiso 1 1 calc R . . H78B H 0.7174 0.1857 0.5056 0.074 Uiso 1 1 calc R . . H78C H 0.6972 0.1507 0.4170 0.074 Uiso 1 1 calc R . . C79 C 0.5698(2) -0.0663(2) 0.3716(2) 0.0304(10) Uani 1 1 d . . . H79 H 0.5771 -0.0698 0.4182 0.036 Uiso 1 1 calc R . . C80 C 0.5438(2) -0.1387(2) 0.3069(2) 0.0293(10) Uani 1 1 d . . . C81 C 0.5293(3) -0.2193(2) 0.3137(2) 0.0379(11) Uani 1 1 d . . . C82 C 0.4619(4) -0.2244(3) 0.3493(3) 0.0614(15) Uani 1 1 d . . . H82A H 0.4057 -0.2263 0.3150 0.092 Uiso 1 1 calc R . . H82B H 0.4786 -0.1772 0.3968 0.092 Uiso 1 1 calc R . . H82C H 0.4582 -0.2729 0.3590 0.092 Uiso 1 1 calc R . . C83 C 0.6141(3) -0.2261(3) 0.3656(3) 0.0549(13) Uani 1 1 d . . . H83A H 0.6057 -0.2791 0.3668 0.082 Uiso 1 1 calc R . . H83B H 0.6304 -0.1847 0.4165 0.082 Uiso 1 1 calc R . . H83C H 0.6598 -0.2189 0.3462 0.082 Uiso 1 1 calc R . . C84 C 0.5004(4) -0.2892(3) 0.2380(3) 0.0620(16) Uani 1 1 d . . . H84A H 0.5442 -0.2866 0.2156 0.093 Uiso 1 1 calc R . . H84B H 0.4457 -0.2869 0.2049 0.093 Uiso 1 1 calc R . . H84C H 0.4928 -0.3395 0.2445 0.093 Uiso 1 1 calc R . . C85 C 0.5331(2) -0.1316(2) 0.2400(2) 0.0282(9) Uani 1 1 d . . . H85 H 0.5154 -0.1788 0.1950 0.034 Uiso 1 1 calc R . . C86 C 0.5913(2) 0.2131(2) 0.1325(2) 0.0280(9) Uani 1 1 d . . . H86 H 0.5734 0.2163 0.0851 0.034 Uiso 1 1 calc R . . C87 C 0.6310(2) 0.2865(2) 0.1969(2) 0.0267(9) Uani 1 1 d . C . C88 C 0.6547(2) 0.2939(2) 0.2731(2) 0.0254(9) Uani 1 1 d . . . C89 C 0.6932(2) 0.3723(2) 0.3319(2) 0.0295(10) Uani 1 1 d . . . C90 C 0.7183(3) 0.3828(2) 0.4145(2) 0.0403(11) Uani 1 1 d . . . C91 C 0.6374(3) 0.3528(3) 0.4279(3) 0.0527(13) Uani 1 1 d . . . H91A H 0.6532 0.3615 0.4808 0.079 Uiso 1 1 calc R . . H91B H 0.6134 0.2955 0.3959 0.079 Uiso 1 1 calc R . . H91C H 0.5944 0.3823 0.4154 0.079 Uiso 1 1 calc R . . C92 C 0.7564(4) 0.4706(3) 0.4689(3) 0.0682(17) Uani 1 1 d . . . H92A H 0.8116 0.4897 0.4660 0.102 Uiso 1 1 calc R . . H92B H 0.7655 0.4759 0.5202 0.102 Uiso 1 1 calc R . . H92C H 0.7166 0.5024 0.4554 0.102 Uiso 1 1 calc R . . C93 C 0.7862(3) 0.3360(3) 0.4331(3) 0.0546(13) Uani 1 1 d . . . H93A H 0.8382 0.3569 0.4264 0.082 Uiso 1 1 calc R . . H93B H 0.7629 0.2792 0.3993 0.082 Uiso 1 1 calc R . . H93C H 0.8006 0.3423 0.4852 0.082 Uiso 1 1 calc R . . C94 C 0.7075(3) 0.4357(2) 0.3126(2) 0.0382(11) Uani 1 1 d . . . H94 H 0.7344 0.4871 0.3524 0.046 Uiso 1 1 calc R . . C95 C 0.6857(3) 0.4307(2) 0.2392(2) 0.0374(11) Uani 1 1 d . C . C96 C 0.7080(3) 0.5054(3) 0.2242(3) 0.0512(10) Uani 1 1 d U . . C97 C 0.6647(5) 0.5661(6) 0.2537(5) 0.0516(16) Uani 0.60 1 d PDU C 1 H97A H 0.6759 0.5774 0.3067 0.077 Uiso 0.60 1 calc PR C 1 H97B H 0.6026 0.5466 0.2250 0.077 Uiso 0.60 1 calc PR C 1 H97C H 0.6865 0.6152 0.2493 0.077 Uiso 0.60 1 calc PR C 1 C98 C 0.6920(6) 0.4858(5) 0.1406(4) 0.0522(15) Uani 0.60 1 d PDU C 1 H98A H 0.7096 0.5351 0.1349 0.078 Uiso 0.60 1 calc PR C 1 H98B H 0.6306 0.4615 0.1106 0.078 Uiso 0.60 1 calc PR C 1 H98C H 0.7256 0.4482 0.1233 0.078 Uiso 0.60 1 calc PR C 1 C99 C 0.8119(5) 0.5437(5) 0.2669(5) 0.0524(16) Uani 0.60 1 d PDU C 1 H99A H 0.8422 0.5018 0.2528 0.079 Uiso 0.60 1 calc PR C 1 H99B H 0.8264 0.5658 0.3214 0.079 Uiso 0.60 1 calc PR C 1 H99C H 0.8292 0.5864 0.2522 0.079 Uiso 0.60 1 calc PR C 1 C97A C 0.6904(9) 0.5797(9) 0.2837(6) 0.0541(19) Uani 0.40 1 d PDU C 2 H97D H 0.7322 0.5937 0.3342 0.081 Uiso 0.40 1 calc PR C 2 H97E H 0.6319 0.5651 0.2827 0.081 Uiso 0.40 1 calc PR C 2 H97F H 0.6962 0.6258 0.2705 0.081 Uiso 0.40 1 calc PR C 2 C98A C 0.6438(8) 0.4945(8) 0.1479(6) 0.062(2) Uani 0.40 1 d PDU C 2 H98D H 0.6619 0.5388 0.1354 0.094 Uiso 0.40 1 calc PR C 2 H98E H 0.5864 0.4939 0.1504 0.094 Uiso 0.40 1 calc PR C 2 H98F H 0.6420 0.4437 0.1090 0.094 Uiso 0.40 1 calc PR C 2 C99A C 0.7967(7) 0.5196(8) 0.2325(7) 0.0539(18) Uani 0.40 1 d PDU C 2 H99D H 0.8182 0.5757 0.2423 0.081 Uiso 0.40 1 calc PR C 2 H99E H 0.8025 0.4845 0.1863 0.081 Uiso 0.40 1 calc PR C 2 H99F H 0.8301 0.5085 0.2747 0.081 Uiso 0.40 1 calc PR C 2 C100 C 0.6465(3) 0.3558(2) 0.1829(2) 0.0368(11) Uani 1 1 d . . . H100 H 0.6289 0.3501 0.1322 0.044 Uiso 1 1 calc R C . Cl1 Cl 0.06235(15) 0.77518(14) 0.51152(13) 0.0938(7) Uani 0.80 1 d P . . Cl2 Cl -0.0476(2) 0.62347(19) 0.4734(2) 0.1538(12) Uani 0.80 1 d P . . C101 C -0.0067(5) 0.7159(5) 0.5382(5) 0.093(3) Uani 0.80 1 d P . . H10A H 0.0273 0.7148 0.5865 0.111 Uiso 0.80 1 calc PR . . H10B H -0.0541 0.7413 0.5453 0.111 Uiso 0.80 1 calc PR . . 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 0.0237(3) 0.0266(3) 0.0174(3) 0.0052(2) 0.00455(19) -0.0002(2) P1 0.0476(7) 0.0387(7) 0.0471(8) 0.0151(6) 0.0178(6) 0.0212(6) O1 0.0362(16) 0.0294(16) 0.0207(15) 0.0049(13) 0.0040(13) -0.0037(13) O2 0.0227(14) 0.0332(16) 0.0149(14) 0.0059(12) 0.0034(11) -0.0007(13) N1 0.028(2) 0.028(2) 0.0254(18) 0.0047(16) 0.0109(16) 0.0040(16) N2 0.0207(17) 0.0255(19) 0.0177(17) 0.0049(15) 0.0035(14) 0.0010(15) N3 0.0229(17) 0.0248(18) 0.0154(17) 0.0042(14) 0.0056(14) 0.0005(14) C1 0.051(3) 0.036(3) 0.043(3) 0.016(2) 0.010(2) 0.016(2) C2 0.071(3) 0.044(3) 0.046(3) 0.019(3) 0.019(3) 0.024(3) C3 0.086(4) 0.063(4) 0.040(3) 0.026(3) 0.024(3) 0.022(3) C4 0.107(5) 0.068(4) 0.051(4) 0.031(3) 0.025(3) 0.026(4) C5 0.146(6) 0.083(5) 0.095(5) 0.068(4) 0.060(5) 0.070(5) C6 0.097(4) 0.065(4) 0.070(4) 0.034(3) 0.042(4) 0.045(3) C7 0.053(3) 0.030(2) 0.033(3) 0.010(2) 0.019(2) 0.015(2) C8 0.056(3) 0.054(3) 0.043(3) 0.021(3) 0.017(3) 0.004(3) C9 0.049(3) 0.074(4) 0.055(3) 0.023(3) 0.017(3) -0.002(3) C10 0.049(3) 0.056(3) 0.049(3) 0.018(3) 0.010(3) 0.013(3) C11 0.050(3) 0.062(3) 0.046(3) 0.025(3) 0.015(3) 0.011(3) C12 0.050(3) 0.057(3) 0.053(3) 0.023(3) 0.027(3) 0.012(3) C13 0.036(3) 0.042(3) 0.031(2) 0.010(2) 0.014(2) 0.015(2) C14 0.027(2) 0.035(3) 0.031(2) 0.010(2) 0.0097(19) 0.008(2) C15 0.020(2) 0.047(3) 0.040(3) 0.000(2) 0.005(2) 0.000(2) C16 0.023(2) 0.053(4) 0.069(4) -0.009(3) 0.000(2) 0.006(2) C17 0.035(3) 0.063(4) 0.054(3) 0.007(3) 0.007(2) 0.026(3) C18 0.023(2) 0.028(2) 0.024(2) 0.0103(19) 0.0092(18) -0.0003(18) C19 0.022(2) 0.029(2) 0.018(2) 0.0098(18) 0.0081(18) 0.0072(18) C20 0.022(2) 0.028(2) 0.022(2) 0.0092(19) 0.0082(18) 0.0041(18) C21 0.025(2) 0.032(3) 0.027(2) 0.016(2) 0.0084(18) 0.0047(19) C22 0.023(2) 0.025(2) 0.023(2) 0.0069(19) 0.0022(18) 0.0012(18) C23 0.022(2) 0.025(2) 0.030(2) 0.007(2) 0.0093(19) 0.0062(18) C24 0.023(2) 0.022(2) 0.023(2) 0.0006(18) 0.0041(18) 0.0051(18) C25 0.041(3) 0.036(3) 0.019(2) -0.002(2) 0.006(2) 0.000(2) C26 0.056(3) 0.051(3) 0.027(3) -0.005(2) 0.003(2) -0.012(3) C27 0.058(3) 0.053(3) 0.029(3) 0.001(2) 0.017(2) -0.001(2) C28 0.060(3) 0.052(3) 0.026(3) 0.011(2) 0.003(2) 0.012(3) C29 0.030(2) 0.027(2) 0.030(3) 0.002(2) 0.0001(19) 0.0023(19) C30 0.032(2) 0.030(3) 0.040(3) 0.010(2) 0.000(2) -0.003(2) C31 0.074(2) 0.045(2) 0.058(2) 0.024(2) -0.006(2) -0.027(2) C32 0.082(3) 0.044(3) 0.065(3) 0.020(3) -0.011(3) -0.024(3) C33 0.071(3) 0.054(4) 0.058(4) 0.018(3) -0.003(3) -0.035(3) C34 0.085(4) 0.050(4) 0.063(3) 0.030(3) -0.005(3) -0.032(3) C32A 0.083(3) 0.047(3) 0.065(4) 0.019(3) -0.009(3) -0.024(3) C33A 0.071(3) 0.053(4) 0.060(3) 0.017(3) -0.004(3) -0.034(3) C34A 0.082(4) 0.050(4) 0.061(3) 0.028(3) -0.002(3) -0.030(3) C35 0.033(2) 0.037(3) 0.030(2) 0.016(2) 0.000(2) -0.001(2) C36 0.023(2) 0.026(2) 0.016(2) 0.0023(18) 0.0027(17) -0.0035(18) C37 0.025(2) 0.027(2) 0.024(2) 0.0105(19) 0.0093(18) 0.0058(18) C38 0.020(2) 0.032(2) 0.017(2) 0.0043(19) 0.0055(17) 0.0050(19) C39 0.032(2) 0.032(2) 0.022(2) 0.0119(19) 0.0091(18) 0.016(2) C40 0.034(2) 0.037(3) 0.020(2) 0.008(2) 0.0009(19) 0.010(2) C41 0.059(3) 0.059(3) 0.023(2) 0.017(2) -0.002(2) 0.011(3) C42 0.048(3) 0.047(3) 0.018(2) 0.008(2) 0.008(2) 0.007(2) C43 0.036(3) 0.069(4) 0.030(3) 0.008(2) -0.001(2) 0.018(2) C44 0.040(2) 0.033(3) 0.022(2) 0.012(2) 0.011(2) 0.009(2) C45 0.041(2) 0.036(3) 0.029(2) 0.015(2) 0.018(2) 0.007(2) C46 0.063(2) 0.049(2) 0.0356(18) 0.0163(15) 0.0200(18) -0.0096(18) C47 0.061(3) 0.056(3) 0.038(3) 0.015(3) 0.017(3) -0.011(2) C48 0.066(4) 0.054(3) 0.036(2) 0.018(2) 0.022(2) -0.008(3) C49 0.067(4) 0.046(3) 0.036(3) 0.014(2) 0.019(3) -0.013(3) C47A 0.062(3) 0.058(3) 0.044(4) 0.012(3) 0.019(3) -0.009(3) C48A 0.068(4) 0.054(3) 0.036(3) 0.019(2) 0.021(3) -0.013(3) C49A 0.066(4) 0.046(3) 0.037(2) 0.016(2) 0.015(3) -0.012(3) C50 0.033(2) 0.036(3) 0.023(2) 0.010(2) 0.0087(19) 0.000(2) Zn2 0.0275(3) 0.0207(3) 0.0172(2) 0.0054(2) 0.0065(2) 0.00551(19) P2 0.0411(7) 0.0458(8) 0.0547(8) 0.0177(6) 0.0295(6) 0.0158(6) O3 0.0425(16) 0.0233(16) 0.0222(15) 0.0070(12) 0.0132(13) 0.0066(13) O4 0.0418(16) 0.0200(15) 0.0203(14) 0.0024(12) 0.0088(13) 0.0068(12) N4 0.0306(18) 0.0254(19) 0.0242(18) 0.0048(16) 0.0108(16) 0.0079(15) N5 0.0282(17) 0.0191(18) 0.0141(17) 0.0049(14) 0.0069(14) 0.0053(14) N6 0.0256(17) 0.0173(18) 0.0166(17) 0.0045(15) 0.0047(14) 0.0046(14) C51 0.035(3) 0.048(3) 0.044(3) 0.017(2) 0.011(2) 0.006(2) C52 0.045(3) 0.045(3) 0.059(3) 0.016(3) 0.020(3) 0.012(2) C53 0.058(4) 0.054(4) 0.054(3) 0.003(3) 0.011(3) 0.012(3) C54 0.064(4) 0.060(4) 0.073(4) -0.003(3) 0.004(3) -0.004(3) C55 0.048(4) 0.089(5) 0.093(5) 0.002(4) 0.008(4) -0.015(4) C56 0.039(3) 0.071(4) 0.063(4) 0.015(3) 0.015(3) 0.011(3) C57 0.048(3) 0.041(3) 0.042(3) 0.013(2) 0.029(2) 0.009(2) C58 0.080(4) 0.048(3) 0.056(4) 0.024(3) 0.034(3) 0.008(3) C59 0.067(4) 0.068(4) 0.044(3) 0.017(3) 0.014(3) -0.012(3) C60 0.051(3) 0.098(5) 0.053(4) 0.035(4) 0.021(3) 0.005(3) C61 0.055(3) 0.073(4) 0.051(3) 0.022(3) 0.021(3) 0.025(3) C62 0.052(3) 0.054(3) 0.042(3) 0.009(3) 0.022(3) 0.017(3) C63 0.033(2) 0.038(3) 0.039(3) 0.012(2) 0.017(2) 0.019(2) C64 0.038(3) 0.030(2) 0.032(2) 0.012(2) 0.014(2) 0.016(2) C65 0.040(3) 0.043(3) 0.034(3) 0.020(2) 0.014(2) 0.019(2) C66 0.047(3) 0.071(4) 0.058(3) 0.041(3) 0.023(3) 0.036(3) C67 0.035(2) 0.050(3) 0.047(3) 0.018(3) 0.018(2) 0.020(2) C68 0.028(2) 0.023(2) 0.022(2) 0.0126(19) 0.0070(18) 0.0059(17) C69 0.024(2) 0.021(2) 0.021(2) 0.0056(19) 0.0067(17) 0.0080(17) C70 0.024(2) 0.022(2) 0.019(2) 0.0089(18) 0.0079(17) 0.0076(17) C71 0.029(2) 0.018(2) 0.020(2) 0.0036(18) 0.0064(17) 0.0037(17) C72 0.026(2) 0.029(2) 0.028(2) 0.019(2) 0.0114(18) 0.0094(18) C73 0.022(2) 0.024(2) 0.021(2) 0.0084(19) 0.0038(17) 0.0050(17) C74 0.026(2) 0.032(2) 0.027(2) 0.014(2) 0.0131(18) 0.0146(18) C75 0.034(2) 0.040(3) 0.021(2) 0.014(2) 0.0091(19) 0.016(2) C76 0.052(3) 0.042(3) 0.029(2) 0.014(2) 0.017(2) 0.025(2) C77 0.069(3) 0.059(3) 0.024(2) 0.016(2) 0.015(2) 0.032(3) C78 0.042(3) 0.052(3) 0.036(3) 0.005(2) 0.006(2) 0.009(2) C79 0.032(2) 0.045(3) 0.026(2) 0.021(2) 0.0164(19) 0.020(2) C80 0.034(2) 0.037(3) 0.026(2) 0.018(2) 0.0139(19) 0.018(2) C81 0.063(3) 0.032(3) 0.035(3) 0.022(2) 0.026(2) 0.021(2) C82 0.080(4) 0.049(3) 0.090(4) 0.045(3) 0.055(3) 0.026(3) C83 0.078(4) 0.056(3) 0.051(3) 0.035(3) 0.028(3) 0.036(3) C84 0.116(5) 0.030(3) 0.048(3) 0.024(3) 0.032(3) 0.013(3) C85 0.033(2) 0.026(2) 0.026(2) 0.0088(19) 0.0129(19) 0.0098(18) C86 0.035(2) 0.026(3) 0.022(2) 0.0098(19) 0.0084(19) 0.0066(19) C87 0.033(2) 0.019(2) 0.022(2) 0.0042(19) 0.0077(18) 0.0032(18) C88 0.027(2) 0.019(2) 0.029(2) 0.0079(19) 0.0110(19) 0.0090(18) C89 0.032(2) 0.023(2) 0.027(2) 0.0049(19) 0.0070(19) 0.0075(18) C90 0.054(3) 0.027(2) 0.022(2) 0.000(2) 0.004(2) 0.008(2) C91 0.076(4) 0.050(3) 0.031(3) 0.007(2) 0.027(3) 0.021(3) C92 0.107(5) 0.036(3) 0.027(3) -0.005(2) 0.005(3) 0.002(3) C93 0.059(3) 0.050(3) 0.032(3) 0.009(2) -0.003(2) 0.010(3) C94 0.043(3) 0.019(2) 0.033(3) -0.002(2) 0.005(2) 0.0047(19) C95 0.048(3) 0.022(2) 0.034(3) 0.005(2) 0.012(2) 0.008(2) C96 0.075(2) 0.0232(19) 0.052(2) 0.0129(18) 0.024(2) 0.0069(18) C97 0.074(3) 0.026(3) 0.054(3) 0.015(3) 0.025(3) 0.008(3) C98 0.078(3) 0.025(3) 0.053(2) 0.016(2) 0.026(2) 0.006(3) C99 0.074(3) 0.025(3) 0.053(3) 0.011(3) 0.026(3) 0.006(2) C97A 0.075(3) 0.025(3) 0.058(3) 0.012(3) 0.025(3) 0.009(3) C98A 0.088(3) 0.029(3) 0.057(3) 0.014(3) 0.016(3) 0.006(3) C99A 0.077(3) 0.025(3) 0.056(4) 0.011(3) 0.028(3) 0.005(3) C100 0.050(3) 0.028(3) 0.027(2) 0.009(2) 0.012(2) 0.006(2) Cl1 0.0999(16) 0.0992(16) 0.1020(16) 0.0475(14) 0.0470(13) 0.0487(13) Cl2 0.120(2) 0.120(2) 0.162(3) 0.014(2) 0.036(2) -0.0059(18) C101 0.097(6) 0.071(5) 0.089(6) 0.011(5) 0.020(5) 0.050(5) _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 O1 1.962(3) . ? Zn1 O2 1.964(2) . ? Zn1 N2 2.070(3) . ? Zn1 N3 2.102(3) . ? Zn1 N1 2.107(3) . ? P1 C1 1.833(5) . ? P1 C7 1.834(5) . ? P1 C13 1.839(4) . ? O1 C23 1.302(5) . ? O2 C38 1.303(4) . ? N1 C15 1.330(5) . ? N1 C14 1.339(5) . ? N2 C21 1.307(5) . ? N2 C20 1.401(5) . ? N3 C36 1.292(5) . ? N3 C19 1.427(5) . ? C1 C6 1.381(7) . ? C1 C2 1.392(7) . ? C2 C3 1.380(7) . ? C2 H2 0.9500 . ? C3 C4 1.367(7) . ? C3 H3 0.9500 . ? C4 C5 1.373(8) . ? C4 H4 0.9500 . ? C5 C6 1.376(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.380(6) . ? C7 C12 1.395(6) . ? C8 C9 1.378(7) . ? C8 H8 0.9500 . ? C9 C10 1.384(7) . ? C9 H9 0.9500 . ? C10 C11 1.362(7) . ? C10 H10 0.9500 . ? C11 C12 1.383(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.389(6) . ? C13 C17 1.391(6) . ? C14 H14 0.9500 . ? C15 C16 1.368(7) . ? C15 H15 0.9500 . ? C16 C17 1.357(7) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.376(5) . ? C18 C20 1.391(5) 2 ? C18 H18 0.9500 . ? C19 C20 1.412(5) . ? C20 C18 1.392(5) 2 ? C21 C22 1.424(5) . ? C21 H21 0.9500 . ? C22 C35 1.415(5) . ? C22 C23 1.430(5) . ? C23 C24 1.437(5) . ? C24 C29 1.382(6) . ? C24 C25 1.542(6) . ? C25 C28 1.538(6) . ? C25 C27 1.538(6) . ? C25 C26 1.546(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.410(6) . ? C29 H29 0.9500 . ? C30 C35 1.366(6) . ? C30 C31 1.520(6) . ? C31 C32A 1.407(14) . ? C31 C33 1.449(11) . ? C31 C34 1.471(9) . ? C31 C33A 1.578(13) . ? C31 C34A 1.585(13) . ? C31 C32 1.626(11) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35 H35 0.9500 . ? C36 C37 1.417(5) . ? C36 H36 0.9500 . ? C37 C50 1.407(5) . ? C37 C38 1.442(5) . ? C38 C39 1.427(5) . ? C39 C44 1.383(5) . ? C39 C40 1.545(5) . ? C40 C41 1.529(6) . ? C40 C42 1.531(6) . ? C40 C43 1.536(6) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.415(6) . ? C44 H44 0.9500 . ? C45 C50 1.375(5) . ? C45 C46 1.525(6) . ? C46 C49A 1.499(11) . ? C46 C48 1.500(10) . ? C46 C48A 1.500(12) . ? C46 C49 1.562(9) . ? C46 C47 1.567(9) . ? C46 C47A 1.609(13) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C47A H47D 0.9800 . ? C47A H47E 0.9800 . ? C47A H47F 0.9800 . ? C48A H48D 0.9800 . ? C48A H48E 0.9800 . ? C48A H48F 0.9800 . ? C49A H49D 0.9800 . ? C49A H49E 0.9800 . ? C49A H49F 0.9800 . ? C50 H50 0.9500 . ? Zn2 O3 1.951(3) . ? Zn2 O4 1.964(2) . ? Zn2 N6 2.072(3) . ? Zn2 N5 2.086(3) . ? Zn2 N4 2.090(3) . ? P2 C51 1.830(5) . ? P2 C57 1.839(5) . ? P2 C63 1.847(4) . ? O3 C73 1.307(4) . ? O4 C88 1.300(4) . ? N4 C64 1.339(5) . ? N4 C65 1.347(5) . ? N5 C71 1.301(5) . ? N5 C70 1.411(5) . ? N6 C86 1.305(5) . ? N6 C69 1.417(5) . ? C51 C56 1.388(6) . ? C51 C52 1.389(6) . ? C52 C53 1.385(7) . ? C52 H52 0.9500 . ? C53 C54 1.367(8) . ? C53 H53 0.9500 . ? C54 C55 1.391(9) . ? C54 H54 0.9500 . ? C55 C56 1.368(8) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C62 1.371(6) . ? C57 C58 1.393(7) . ? C58 C59 1.386(7) . ? C58 H58 0.9500 . ? C59 C60 1.377(8) . ? C59 H59 0.9500 . ? C60 C61 1.389(7) . ? C60 H60 0.9500 . ? C61 C62 1.391(7) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C64 1.369(6) . ? C63 C67 1.398(6) . ? C64 H64 0.9500 . ? C65 C66 1.370(6) . ? C65 H65 0.9500 . ? C66 C67 1.373(6) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C69 1.380(5) . ? C68 C70 1.385(5) 2_655 ? C68 H68 0.9500 . ? C69 C70 1.428(5) . ? C70 C68 1.385(5) 2_655 ? C71 C72 1.449(5) . ? C71 H71 0.9500 . ? C72 C73 1.412(5) . ? C72 C85 1.429(5) . ? C73 C74 1.434(5) . ? C74 C79 1.379(5) . ? C74 C75 1.542(5) . ? C75 C76 1.528(6) . ? C75 C78 1.538(6) . ? C75 C77 1.543(6) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.412(6) . ? C79 H79 0.9500 . ? C80 C85 1.379(5) . ? C80 C81 1.536(6) . ? C81 C84 1.513(6) . ? C81 C82 1.530(6) . ? C81 C83 1.548(6) . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85 0.9500 . ? C86 C87 1.420(5) . ? C86 H86 0.9500 . ? C87 C100 1.415(6) . ? C87 C88 1.438(5) . ? C88 C89 1.429(5) . ? C89 C94 1.376(6) . ? C89 C90 1.544(6) . ? C90 C92 1.525(6) . ? C90 C93 1.543(6) . ? C90 C91 1.544(6) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 C95 1.398(6) . ? C94 H94 0.9500 . ? C95 C100 1.370(6) . ? C95 C96 1.542(6) . ? C96 C99A 1.429(11) . ? C96 C97 1.455(9) . ? C96 C98A 1.534(11) . ? C96 C98 1.544(8) . ? C96 C97A 1.605(11) . ? C96 C99 1.634(9) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C97A H97D 0.9800 . ? C97A H97E 0.9800 . ? C97A H97F 0.9800 . ? C98A H98D 0.9800 . ? C98A H98E 0.9800 . ? C98A H98F 0.9800 . ? C99A H99D 0.9800 . ? C99A H99E 0.9800 . ? C99A H99F 0.9800 . ? C100 H100 0.9500 . ? Cl1 C101 1.828(9) . ? Cl2 C101 1.649(8) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? 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 O1 Zn1 O2 94.52(10) . . ? O1 Zn1 N2 90.04(11) . . ? O2 Zn1 N2 153.40(11) . . ? O1 Zn1 N3 157.76(12) . . ? O2 Zn1 N3 87.49(10) . . ? N2 Zn1 N3 78.83(11) . . ? O1 Zn1 N1 102.02(12) . . ? O2 Zn1 N1 96.31(11) . . ? N2 Zn1 N1 108.36(12) . . ? N3 Zn1 N1 99.76(12) . . ? C1 P1 C7 103.1(2) . . ? C1 P1 C13 101.9(2) . . ? C7 P1 C13 102.09(19) . . ? C23 O1 Zn1 131.2(2) . . ? C38 O2 Zn1 128.6(2) . . ? C15 N1 C14 117.9(4) . . ? C15 N1 Zn1 120.3(3) . . ? C14 N1 Zn1 121.1(3) . . ? C21 N2 C20 122.4(3) . . ? C21 N2 Zn1 123.7(3) . . ? C20 N2 Zn1 113.8(2) . . ? C36 N3 C19 122.2(3) . . ? C36 N3 Zn1 124.4(2) . . ? C19 N3 Zn1 113.0(2) . . ? C6 C1 C2 117.5(5) . . ? C6 C1 P1 118.0(4) . . ? C2 C1 P1 124.5(4) . . ? C3 C2 C1 120.6(5) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C4 C3 C2 120.8(5) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 119.4(5) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C4 C5 C6 120.0(5) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 121.7(5) . . ? C5 C6 H6 119.2 . . ? C1 C6 H6 119.2 . . ? C8 C7 C12 117.4(4) . . ? C8 C7 P1 124.4(4) . . ? C12 C7 P1 118.0(3) . . ? C9 C8 C7 121.3(5) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 120.1(5) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C11 C10 C9 119.9(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C12 119.8(5) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C7 121.5(4) . . ? C11 C12 H12 119.3 . . ? C7 C12 H12 119.3 . . ? C14 C13 C17 116.2(4) . . ? C14 C13 P1 125.1(3) . . ? C17 C13 P1 118.7(4) . . ? N1 C14 C13 123.7(4) . . ? N1 C14 H14 118.2 . . ? C13 C14 H14 118.2 . . ? N1 C15 C16 122.4(4) . . ? N1 C15 H15 118.8 . . ? C16 C15 H15 118.8 . . ? C17 C16 C15 119.4(4) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C16 C17 C13 120.3(4) . . ? C16 C17 H17 119.8 . . ? C13 C17 H17 119.8 . . ? C19 C18 C20 121.2(3) . 2 ? C19 C18 H18 119.4 . . ? C20 C18 H18 119.4 2 . ? C18 C19 C20 120.6(3) . . ? C18 C19 N3 124.5(3) . . ? C20 C19 N3 115.0(3) . . ? C18 C20 N2 124.9(3) 2 . ? C18 C20 C19 118.2(3) 2 . ? N2 C20 C19 116.9(3) . . ? N2 C21 C22 127.9(4) . . ? N2 C21 H21 116.0 . . ? C22 C21 H21 116.0 . . ? C35 C22 C21 116.1(3) . . ? C35 C22 C23 120.0(3) . . ? C21 C22 C23 123.8(3) . . ? O1 C23 C22 123.0(3) . . ? O1 C23 C24 119.5(3) . . ? C22 C23 C24 117.5(3) . . ? C29 C24 C23 118.2(4) . . ? C29 C24 C25 122.0(3) . . ? C23 C24 C25 119.9(3) . . ? C28 C25 C27 110.1(4) . . ? C28 C25 C24 110.2(3) . . ? C27 C25 C24 109.5(4) . . ? C28 C25 C26 107.0(4) . . ? C27 C25 C26 108.1(3) . . ? C24 C25 C26 111.9(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 C30 125.5(4) . . ? C24 C29 H29 117.3 . . ? C30 C29 H29 117.3 . . ? C35 C30 C29 115.5(4) . . ? C35 C30 C31 123.9(4) . . ? C29 C30 C31 120.6(4) . . ? C32A C31 C33 124.1(8) . . ? C32A C31 C34 80.9(9) . . ? C33 C31 C34 116.4(8) . . ? C32A C31 C30 110.2(8) . . ? C33 C31 C30 109.3(6) . . ? C34 C31 C30 113.4(5) . . ? C32A C31 C33A 109.9(8) . . ? C34 C31 C33A 124.0(10) . . ? C30 C31 C33A 113.1(8) . . ? C32A C31 C34A 109.5(9) . . ? C33 C31 C34A 91.3(9) . . ? C30 C31 C34A 110.5(7) . . ? C33A C31 C34A 103.3(9) . . ? C33 C31 C32 105.2(6) . . ? C34 C31 C32 104.2(7) . . ? C30 C31 C32 107.5(6) . . ? C33A C31 C32 89.8(8) . . ? C34A C31 C32 130.1(8) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? C31 C32A H32D 109.5 . . ? C31 C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? C31 C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? C31 C33A H33D 109.5 . . ? C31 C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? C31 C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? C31 C34A H34D 109.5 . . ? C31 C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? C31 C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? C30 C35 C22 123.3(4) . . ? C30 C35 H35 118.4 . . ? C22 C35 H35 118.4 . . ? N3 C36 C37 126.7(3) . . ? N3 C36 H36 116.6 . . ? C37 C36 H36 116.6 . . ? C50 C37 C36 116.8(3) . . ? C50 C37 C38 119.5(3) . . ? C36 C37 C38 123.6(3) . . ? O2 C38 C39 120.6(3) . . ? O2 C38 C37 122.0(3) . . ? C39 C38 C37 117.4(3) . . ? C44 C39 C38 119.1(3) . . ? C44 C39 C40 122.2(3) . . ? C38 C39 C40 118.7(3) . . ? C41 C40 C42 108.3(3) . . ? C41 C40 C43 107.5(4) . . ? C42 C40 C43 109.3(4) . . ? C41 C40 C39 112.3(3) . . ? C42 C40 C39 109.7(3) . . ? C43 C40 C39 109.6(3) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 C45 124.4(4) . . ? C39 C44 H44 117.8 . . ? C45 C44 H44 117.8 . . ? C50 C45 C44 115.7(4) . . ? C50 C45 C46 120.5(4) . . ? C44 C45 C46 123.8(4) . . ? C49A C46 C48 118.5(10) . . ? C49A C46 C48A 113.0(9) . . ? C49A C46 C45 116.2(7) . . ? C48 C46 C45 115.8(6) . . ? C48A C46 C45 109.9(9) . . ? C48 C46 C49 109.5(6) . . ? C48A C46 C49 98.9(9) . . ? C45 C46 C49 107.7(5) . . ? C49A C46 C47 83.6(7) . . ? C48 C46 C47 108.2(6) . . ? C48A C46 C47 123.7(8) . . ? C45 C46 C47 108.7(5) . . ? C49 C46 C47 106.6(5) . . ? C49A C46 C47A 107.6(7) . . ? C48 C46 C47A 90.0(7) . . ? C48A C46 C47A 106.0(8) . . ? C45 C46 C47A 103.2(6) . . ? C49 C46 C47A 130.3(7) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? C46 C47A H47D 109.5 . . ? C46 C47A H47E 109.5 . . ? H47D C47A H47E 109.5 . . ? C46 C47A H47F 109.5 . . ? H47D C47A H47F 109.5 . . ? H47E C47A H47F 109.5 . . ? C46 C48A H48D 109.5 . . ? C46 C48A H48E 109.5 . . ? H48D C48A H48E 109.5 . . ? C46 C48A H48F 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? C46 C49A H49D 109.5 . . ? C46 C49A H49E 109.5 . . ? H49D C49A H49E 109.5 . . ? C46 C49A H49F 109.5 . . ? H49D C49A H49F 109.5 . . ? H49E C49A H49F 109.5 . . ? C45 C50 C37 123.5(4) . . ? C45 C50 H50 118.3 . . ? C37 C50 H50 118.3 . . ? O3 Zn2 O4 93.38(11) . . ? O3 Zn2 N6 151.64(11) . . ? O4 Zn2 N6 89.15(11) . . ? O3 Zn2 N5 88.00(11) . . ? O4 Zn2 N5 158.07(11) . . ? N6 Zn2 N5 79.62(11) . . ? O3 Zn2 N4 105.47(12) . . ? O4 Zn2 N4 98.12(12) . . ? N6 Zn2 N4 102.11(12) . . ? N5 Zn2 N4 102.60(12) . . ? C51 P2 C57 104.1(2) . . ? C51 P2 C63 100.1(2) . . ? C57 P2 C63 100.73(19) . . ? C73 O3 Zn2 128.6(2) . . ? C88 O4 Zn2 130.3(2) . . ? C64 N4 C65 117.7(3) . . ? C64 N4 Zn2 118.9(3) . . ? C65 N4 Zn2 123.0(3) . . ? C71 N5 C70 123.2(3) . . ? C71 N5 Zn2 122.4(2) . . ? C70 N5 Zn2 113.3(2) . . ? C86 N6 C69 121.7(3) . . ? C86 N6 Zn2 124.5(2) . . ? C69 N6 Zn2 113.7(2) . . ? C56 C51 C52 118.0(5) . . ? C56 C51 P2 117.5(4) . . ? C52 C51 P2 124.5(3) . . ? C53 C52 C51 120.7(5) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C54 C53 C52 120.5(5) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C53 C54 C55 119.3(5) . . ? C53 C54 H54 120.3 . . ? C55 C54 H54 120.3 . . ? C56 C55 C54 120.2(5) . . ? C56 C55 H55 119.9 . . ? C54 C55 H55 119.9 . . ? C55 C56 C51 121.3(5) . . ? C55 C56 H56 119.4 . . ? C51 C56 H56 119.4 . . ? C62 C57 C58 117.0(5) . . ? C62 C57 P2 126.3(4) . . ? C58 C57 P2 116.6(4) . . ? C59 C58 C57 122.2(5) . . ? C59 C58 H58 118.9 . . ? C57 C58 H58 118.9 . . ? C60 C59 C58 119.5(5) . . ? C60 C59 H59 120.2 . . ? C58 C59 H59 120.2 . . ? C59 C60 C61 119.6(5) . . ? C59 C60 H60 120.2 . . ? C61 C60 H60 120.2 . . ? C60 C61 C62 119.4(5) . . ? C60 C61 H61 120.3 . . ? C62 C61 H61 120.3 . . ? C57 C62 C61 122.3(5) . . ? C57 C62 H62 118.8 . . ? C61 C62 H62 118.8 . . ? C64 C63 C67 116.5(4) . . ? C64 C63 P2 124.7(3) . . ? C67 C63 P2 118.8(3) . . ? N4 C64 C63 124.4(4) . . ? N4 C64 H64 117.8 . . ? C63 C64 H64 117.8 . . ? N4 C65 C66 122.2(4) . . ? N4 C65 H65 118.9 . . ? C66 C65 H65 118.9 . . ? C65 C66 C67 119.0(4) . . ? C65 C66 H66 120.5 . . ? C67 C66 H66 120.5 . . ? C66 C67 C63 120.1(4) . . ? C66 C67 H67 119.9 . . ? C63 C67 H67 119.9 . . ? C69 C68 C70 121.7(3) . 2_655 ? C69 C68 H68 119.1 . . ? C70 C68 H68 119.1 2_655 . ? C68 C69 N6 124.7(3) . . ? C68 C69 C70 119.6(3) . . ? N6 C69 C70 115.7(3) . . ? C68 C70 N5 125.3(3) 2_655 . ? C68 C70 C69 118.6(3) 2_655 . ? N5 C70 C69 116.0(3) . . ? N5 C71 C72 125.9(3) . . ? N5 C71 H71 117.1 . . ? C72 C71 H71 117.1 . . ? C73 C72 C85 120.5(3) . . ? C73 C72 C71 123.9(3) . . ? C85 C72 C71 115.5(3) . . ? O3 C73 C72 122.4(3) . . ? O3 C73 C74 119.4(3) . . ? C72 C73 C74 118.2(3) . . ? C79 C74 C73 118.3(4) . . ? C79 C74 C75 122.4(3) . . ? C73 C74 C75 119.4(3) . . ? C76 C75 C78 109.8(4) . . ? C76 C75 C74 109.8(3) . . ? C78 C75 C74 110.3(3) . . ? C76 C75 C77 107.3(3) . . ? C78 C75 C77 107.6(4) . . ? C74 C75 C77 111.9(3) . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C75 C77 H77A 109.5 . . ? C75 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C75 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C75 C78 H78A 109.5 . . ? C75 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C75 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 C79 C80 125.2(4) . . ? C74 C79 H79 117.4 . . ? C80 C79 H79 117.4 . . ? C85 C80 C79 116.1(4) . . ? C85 C80 C81 123.8(4) . . ? C79 C80 C81 120.1(3) . . ? C84 C81 C82 109.4(4) . . ? C84 C81 C80 111.7(3) . . ? C82 C81 C80 110.1(3) . . ? C84 C81 C83 108.3(4) . . ? C82 C81 C83 107.6(4) . . ? C80 C81 C83 109.7(4) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C81 C84 H84A 109.5 . . ? C81 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C81 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C80 C85 C72 121.8(4) . . ? C80 C85 H85 119.1 . . ? C72 C85 H85 119.1 . . ? N6 C86 C87 126.6(4) . . ? N6 C86 H86 116.7 . . ? C87 C86 H86 116.7 . . ? C100 C87 C86 116.1(3) . . ? C100 C87 C88 119.6(3) . . ? C86 C87 C88 124.3(3) . . ? O4 C88 C89 120.1(3) . . ? O4 C88 C87 122.3(3) . . ? C89 C88 C87 117.6(3) . . ? C94 C89 C88 118.5(4) . . ? C94 C89 C90 122.4(4) . . ? C88 C89 C90 119.1(3) . . ? C92 C90 C93 107.8(4) . . ? C92 C90 C89 111.5(4) . . ? C93 C90 C89 110.3(4) . . ? C92 C90 C91 107.4(4) . . ? C93 C90 C91 109.9(4) . . ? C89 C90 C91 109.7(3) . . ? C90 C91 H91A 109.5 . . ? C90 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C90 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C90 C92 H92A 109.5 . . ? C90 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C90 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C90 C93 H93A 109.5 . . ? C90 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C90 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C89 C94 C95 125.4(4) . . ? C89 C94 H94 117.3 . . ? C95 C94 H94 117.3 . . ? C100 C95 C94 116.0(4) . . ? C100 C95 C96 123.0(4) . . ? C94 C95 C96 121.0(4) . . ? C99A C96 C97 125.7(7) . . ? C99A C96 C98A 115.7(8) . . ? C97 C96 C98A 83.5(7) . . ? C99A C96 C95 108.0(7) . . ? C97 C96 C95 112.0(5) . . ? C98A C96 C95 109.4(6) . . ? C99A C96 C98 83.7(7) . . ? C97 C96 C98 111.1(6) . . ? C95 C96 C98 113.2(4) . . ? C99A C96 C97A 111.1(7) . . ? C98A C96 C97A 104.0(8) . . ? C95 C96 C97A 108.4(7) . . ? C98 C96 C97A 128.3(8) . . ? C97 C96 C99 108.1(5) . . ? C98A C96 C99 133.0(8) . . ? C95 C96 C99 107.7(5) . . ? C98 C96 C99 104.2(6) . . ? C97A C96 C99 90.5(6) . . ? C96 C97 H97A 109.5 . . ? C96 C97 H97B 109.5 . . ? C96 C97 H97C 109.5 . . ? C96 C98 H98A 109.5 . . ? C96 C98 H98B 109.5 . . ? C96 C98 H98C 109.5 . . ? C96 C99 H99A 109.5 . . ? C96 C99 H99B 109.5 . . ? C96 C99 H99C 109.5 . . ? C96 C97A H97D 109.5 . . ? C96 C97A H97E 109.5 . . ? H97D C97A H97E 109.5 . . ? C96 C97A H97F 109.5 . . ? H97D C97A H97F 109.5 . . ? H97E C97A H97F 109.5 . . ? C96 C98A H98D 109.5 . . ? C96 C98A H98E 109.5 . . ? H98D C98A H98E 109.5 . . ? C96 C98A H98F 109.5 . . ? H98D C98A H98F 109.5 . . ? H98E C98A H98F 109.5 . . ? C96 C99A H99D 109.5 . . ? C96 C99A H99E 109.5 . . ? H99D C99A H99E 109.5 . . ? C96 C99A H99F 109.5 . . ? H99D C99A H99F 109.5 . . ? H99E C99A H99F 109.5 . . ? C95 C100 C87 122.9(4) . . ? C95 C100 H100 118.6 . . ? C87 C100 H100 118.6 . . ? Cl2 C101 Cl1 111.2(5) . . ? Cl2 C101 H10A 109.4 . . ? Cl1 C101 H10A 109.4 . . ? Cl2 C101 H10B 109.4 . . ? Cl1 C101 H10B 109.4 . . ? H10A C101 H10B 108.0 . . ? 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 O2 Zn1 O1 C23 -158.8(3) . . . . ? N2 Zn1 O1 C23 -5.1(3) . . . . ? N3 Zn1 O1 C23 -64.4(5) . . . . ? N1 Zn1 O1 C23 103.7(3) . . . . ? O1 Zn1 O2 C38 -171.8(3) . . . . ? N2 Zn1 O2 C38 89.1(4) . . . . ? N3 Zn1 O2 C38 30.4(3) . . . . ? N1 Zn1 O2 C38 -69.1(3) . . . . ? O1 Zn1 N1 C15 -6.1(3) . . . . ? O2 Zn1 N1 C15 -102.1(3) . . . . ? N2 Zn1 N1 C15 88.0(3) . . . . ? N3 Zn1 N1 C15 169.3(3) . . . . ? O1 Zn1 N1 C14 164.3(3) . . . . ? O2 Zn1 N1 C14 68.3(3) . . . . ? N2 Zn1 N1 C14 -101.6(3) . . . . ? N3 Zn1 N1 C14 -20.3(3) . . . . ? O1 Zn1 N2 C21 4.8(3) . . . . ? O2 Zn1 N2 C21 105.1(3) . . . . ? N3 Zn1 N2 C21 165.4(3) . . . . ? N1 Zn1 N2 C21 -97.9(3) . . . . ? O1 Zn1 N2 C20 -174.5(2) . . . . ? O2 Zn1 N2 C20 -74.3(4) . . . . ? N3 Zn1 N2 C20 -13.9(2) . . . . ? N1 Zn1 N2 C20 82.8(3) . . . . ? O1 Zn1 N3 C36 -113.2(4) . . . . ? O2 Zn1 N3 C36 -17.3(3) . . . . ? N2 Zn1 N3 C36 -174.4(3) . . . . ? N1 Zn1 N3 C36 78.6(3) . . . . ? O1 Zn1 N3 C19 74.3(4) . . . . ? O2 Zn1 N3 C19 170.1(2) . . . . ? N2 Zn1 N3 C19 13.0(2) . . . . ? N1 Zn1 N3 C19 -93.9(2) . . . . ? C7 P1 C1 C6 122.3(4) . . . . ? C13 P1 C1 C6 -132.1(4) . . . . ? C7 P1 C1 C2 -58.1(5) . . . . ? C13 P1 C1 C2 47.5(5) . . . . ? C6 C1 C2 C3 -2.5(7) . . . . ? P1 C1 C2 C3 177.9(4) . . . . ? C1 C2 C3 C4 1.6(8) . . . . ? C2 C3 C4 C5 -0.5(9) . . . . ? C3 C4 C5 C6 0.4(10) . . . . ? C4 C5 C6 C1 -1.4(10) . . . . ? C2 C1 C6 C5 2.4(9) . . . . ? P1 C1 C6 C5 -177.9(5) . . . . ? C1 P1 C7 C8 -15.9(4) . . . . ? C13 P1 C7 C8 -121.3(4) . . . . ? C1 P1 C7 C12 169.0(4) . . . . ? C13 P1 C7 C12 63.6(4) . . . . ? C12 C7 C8 C9 -0.6(7) . . . . ? P1 C7 C8 C9 -175.7(4) . . . . ? C7 C8 C9 C10 1.0(8) . . . . ? C8 C9 C10 C11 -0.9(8) . . . . ? C9 C10 C11 C12 0.3(8) . . . . ? C10 C11 C12 C7 0.1(8) . . . . ? C8 C7 C12 C11 0.1(7) . . . . ? P1 C7 C12 C11 175.5(4) . . . . ? C1 P1 C13 C14 -92.4(4) . . . . ? C7 P1 C13 C14 13.9(4) . . . . ? C1 P1 C13 C17 89.2(4) . . . . ? C7 P1 C13 C17 -164.4(4) . . . . ? C15 N1 C14 C13 -0.6(6) . . . . ? Zn1 N1 C14 C13 -171.2(3) . . . . ? C17 C13 C14 N1 -0.6(6) . . . . ? P1 C13 C14 N1 -178.9(3) . . . . ? C14 N1 C15 C16 1.1(6) . . . . ? Zn1 N1 C15 C16 171.8(4) . . . . ? N1 C15 C16 C17 -0.6(8) . . . . ? C15 C16 C17 C13 -0.6(8) . . . . ? C14 C13 C17 C16 1.2(7) . . . . ? P1 C13 C17 C16 179.6(4) . . . . ? C20 C18 C19 C20 1.7(6) 2 . . . ? C20 C18 C19 N3 -178.6(3) 2 . . . ? C36 N3 C19 C18 -2.8(6) . . . . ? Zn1 N3 C19 C18 169.9(3) . . . . ? C36 N3 C19 C20 176.9(3) . . . . ? Zn1 N3 C19 C20 -10.3(4) . . . . ? C21 N2 C20 C18 13.3(6) . . . 2 ? Zn1 N2 C20 C18 -167.3(3) . . . 2 ? C21 N2 C20 C19 -166.5(3) . . . . ? Zn1 N2 C20 C19 12.8(4) . . . . ? C18 C19 C20 C18 -1.6(6) . . . 2 ? N3 C19 C20 C18 178.6(3) . . . 2 ? C18 C19 C20 N2 178.3(3) . . . . ? N3 C19 C20 N2 -1.5(5) . . . . ? C20 N2 C21 C22 176.3(4) . . . . ? Zn1 N2 C21 C22 -2.9(6) . . . . ? N2 C21 C22 C35 178.8(4) . . . . ? N2 C21 C22 C23 -1.2(6) . . . . ? Zn1 O1 C23 C22 2.9(5) . . . . ? Zn1 O1 C23 C24 -177.4(3) . . . . ? C35 C22 C23 O1 -178.6(4) . . . . ? C21 C22 C23 O1 1.5(6) . . . . ? C35 C22 C23 C24 1.7(5) . . . . ? C21 C22 C23 C24 -178.3(3) . . . . ? O1 C23 C24 C29 179.6(3) . . . . ? C22 C23 C24 C29 -0.7(5) . . . . ? O1 C23 C24 C25 0.9(5) . . . . ? C22 C23 C24 C25 -179.4(3) . . . . ? C29 C24 C25 C28 -119.2(4) . . . . ? C23 C24 C25 C28 59.5(5) . . . . ? C29 C24 C25 C27 119.6(4) . . . . ? C23 C24 C25 C27 -61.7(5) . . . . ? C29 C24 C25 C26 -0.2(6) . . . . ? C23 C24 C25 C26 178.5(4) . . . . ? C23 C24 C29 C30 -1.0(6) . . . . ? C25 C24 C29 C30 177.7(4) . . . . ? C24 C29 C30 C35 1.6(6) . . . . ? C24 C29 C30 C31 -178.5(5) . . . . ? C35 C30 C31 C32A 101.1(8) . . . . ? C29 C30 C31 C32A -78.8(8) . . . . ? C35 C30 C31 C33 -119.2(6) . . . . ? C29 C30 C31 C33 60.9(8) . . . . ? C35 C30 C31 C34 12.4(9) . . . . ? C29 C30 C31 C34 -167.5(7) . . . . ? C35 C30 C31 C33A -135.5(8) . . . . ? C29 C30 C31 C33A 44.6(9) . . . . ? C35 C30 C31 C34A -20.2(10) . . . . ? C29 C30 C31 C34A 159.9(8) . . . . ? C35 C30 C31 C32 127.0(6) . . . . ? C29 C30 C31 C32 -52.9(7) . . . . ? C29 C30 C35 C22 -0.5(6) . . . . ? C31 C30 C35 C22 179.6(5) . . . . ? C21 C22 C35 C30 178.9(4) . . . . ? C23 C22 C35 C30 -1.1(6) . . . . ? C19 N3 C36 C37 177.0(4) . . . . ? Zn1 N3 C36 C37 5.1(6) . . . . ? N3 C36 C37 C50 -176.1(4) . . . . ? N3 C36 C37 C38 4.8(6) . . . . ? Zn1 O2 C38 C39 152.3(3) . . . . ? Zn1 O2 C38 C37 -30.3(5) . . . . ? C50 C37 C38 O2 -171.8(4) . . . . ? C36 C37 C38 O2 7.3(6) . . . . ? C50 C37 C38 C39 5.7(5) . . . . ? C36 C37 C38 C39 -175.2(4) . . . . ? O2 C38 C39 C44 171.0(3) . . . . ? C37 C38 C39 C44 -6.5(5) . . . . ? O2 C38 C39 C40 -7.8(5) . . . . ? C37 C38 C39 C40 174.7(3) . . . . ? C44 C39 C40 C41 8.2(5) . . . . ? C38 C39 C40 C41 -173.0(4) . . . . ? C44 C39 C40 C42 -112.3(4) . . . . ? C38 C39 C40 C42 66.5(4) . . . . ? C44 C39 C40 C43 127.7(4) . . . . ? C38 C39 C40 C43 -53.5(5) . . . . ? C38 C39 C44 C45 2.3(6) . . . . ? C40 C39 C44 C45 -178.9(4) . . . . ? C39 C44 C45 C50 2.8(6) . . . . ? C39 C44 C45 C46 -176.7(4) . . . . ? C50 C45 C46 C49A 29.9(9) . . . . ? C44 C45 C46 C49A -150.7(7) . . . . ? C50 C45 C46 C48 175.9(6) . . . . ? C44 C45 C46 C48 -4.7(8) . . . . ? C50 C45 C46 C48A 159.7(7) . . . . ? C44 C45 C46 C48A -20.8(9) . . . . ? C50 C45 C46 C49 53.0(7) . . . . ? C44 C45 C46 C49 -127.6(6) . . . . ? C50 C45 C46 C47 -62.2(6) . . . . ? C44 C45 C46 C47 117.3(5) . . . . ? C50 C45 C46 C47A -87.6(7) . . . . ? C44 C45 C46 C47A 91.9(7) . . . . ? C44 C45 C50 C37 -3.6(6) . . . . ? C46 C45 C50 C37 175.9(4) . . . . ? C36 C37 C50 C45 -179.7(4) . . . . ? C38 C37 C50 C45 -0.6(6) . . . . ? O4 Zn2 O3 C73 -169.9(3) . . . . ? N6 Zn2 O3 C73 95.6(4) . . . . ? N5 Zn2 O3 C73 32.0(3) . . . . ? N4 Zn2 O3 C73 -70.5(3) . . . . ? O3 Zn2 O4 C88 -170.8(3) . . . . ? N6 Zn2 O4 C88 -19.0(3) . . . . ? N5 Zn2 O4 C88 -77.7(4) . . . . ? N4 Zn2 O4 C88 83.1(3) . . . . ? O3 Zn2 N4 C64 -165.8(3) . . . . ? O4 Zn2 N4 C64 -70.0(3) . . . . ? N6 Zn2 N4 C64 20.9(3) . . . . ? N5 Zn2 N4 C64 102.8(3) . . . . ? O3 Zn2 N4 C65 6.6(3) . . . . ? O4 Zn2 N4 C65 102.4(3) . . . . ? N6 Zn2 N4 C65 -166.7(3) . . . . ? N5 Zn2 N4 C65 -84.8(3) . . . . ? O3 Zn2 N5 C71 -26.2(3) . . . . ? O4 Zn2 N5 C71 -120.3(3) . . . . ? N6 Zn2 N5 C71 179.4(3) . . . . ? N4 Zn2 N5 C71 79.2(3) . . . . ? O3 Zn2 N5 C70 165.2(2) . . . . ? O4 Zn2 N5 C70 71.2(4) . . . . ? N6 Zn2 N5 C70 10.9(2) . . . . ? N4 Zn2 N5 C70 -89.4(2) . . . . ? O3 Zn2 N6 C86 107.0(3) . . . . ? O4 Zn2 N6 C86 11.5(3) . . . . ? N5 Zn2 N6 C86 172.6(3) . . . . ? N4 Zn2 N6 C86 -86.6(3) . . . . ? O3 Zn2 N6 C69 -76.7(3) . . . . ? O4 Zn2 N6 C69 -172.3(2) . . . . ? N5 Zn2 N6 C69 -11.2(2) . . . . ? N4 Zn2 N6 C69 89.6(2) . . . . ? C57 P2 C51 C56 -120.5(4) . . . . ? C63 P2 C51 C56 135.6(4) . . . . ? C57 P2 C51 C52 61.6(5) . . . . ? C63 P2 C51 C52 -42.3(5) . . . . ? C56 C51 C52 C53 2.1(8) . . . . ? P2 C51 C52 C53 180.0(4) . . . . ? C51 C52 C53 C54 -1.9(8) . . . . ? C52 C53 C54 C55 0.0(10) . . . . ? C53 C54 C55 C56 1.6(11) . . . . ? C54 C55 C56 C51 -1.3(10) . . . . ? C52 C51 C56 C55 -0.5(8) . . . . ? P2 C51 C56 C55 -178.5(5) . . . . ? C51 P2 C57 C62 1.9(4) . . . . ? C63 P2 C57 C62 105.3(4) . . . . ? C51 P2 C57 C58 178.1(3) . . . . ? C63 P2 C57 C58 -78.5(4) . . . . ? C62 C57 C58 C59 -1.5(7) . . . . ? P2 C57 C58 C59 -178.1(4) . . . . ? C57 C58 C59 C60 1.3(8) . . . . ? C58 C59 C60 C61 -0.7(8) . . . . ? C59 C60 C61 C62 0.4(7) . . . . ? C58 C57 C62 C61 1.2(7) . . . . ? P2 C57 C62 C61 177.4(4) . . . . ? C60 C61 C62 C57 -0.7(7) . . . . ? C51 P2 C63 C64 89.6(4) . . . . ? C57 P2 C63 C64 -17.0(4) . . . . ? C51 P2 C63 C67 -89.8(4) . . . . ? C57 P2 C63 C67 163.6(3) . . . . ? C65 N4 C64 C63 0.2(6) . . . . ? Zn2 N4 C64 C63 173.0(3) . . . . ? C67 C63 C64 N4 -0.3(6) . . . . ? P2 C63 C64 N4 -179.7(3) . . . . ? C64 N4 C65 C66 0.0(6) . . . . ? Zn2 N4 C65 C66 -172.5(3) . . . . ? N4 C65 C66 C67 0.0(7) . . . . ? C65 C66 C67 C63 -0.1(7) . . . . ? C64 C63 C67 C66 0.3(6) . . . . ? P2 C63 C67 C66 179.8(4) . . . . ? C70 C68 C69 N6 -179.5(3) 2_655 . . . ? C70 C68 C69 C70 0.7(6) 2_655 . . . ? C86 N6 C69 C68 6.4(5) . . . . ? Zn2 N6 C69 C68 -170.0(3) . . . . ? C86 N6 C69 C70 -173.8(3) . . . . ? Zn2 N6 C69 C70 9.9(4) . . . . ? C71 N5 C70 C68 2.5(6) . . . 2_655 ? Zn2 N5 C70 C68 171.0(3) . . . 2_655 ? C71 N5 C70 C69 -177.4(3) . . . . ? Zn2 N5 C70 C69 -8.9(4) . . . . ? C68 C69 C70 C68 -0.6(6) . . . 2_655 ? N6 C69 C70 C68 179.5(3) . . . 2_655 ? C68 C69 C70 N5 179.3(3) . . . . ? N6 C69 C70 N5 -0.6(5) . . . . ? C70 N5 C71 C72 -178.6(3) . . . . ? Zn2 N5 C71 C72 14.0(5) . . . . ? N5 C71 C72 C73 6.0(6) . . . . ? N5 C71 C72 C85 -177.7(4) . . . . ? Zn2 O3 C73 C72 -23.2(5) . . . . ? Zn2 O3 C73 C74 158.8(3) . . . . ? C85 C72 C73 O3 -178.8(3) . . . . ? C71 C72 C73 O3 -2.7(6) . . . . ? C85 C72 C73 C74 -0.8(5) . . . . ? C71 C72 C73 C74 175.3(3) . . . . ? O3 C73 C74 C79 178.8(3) . . . . ? C72 C73 C74 C79 0.7(5) . . . . ? O3 C73 C74 C75 -1.0(5) . . . . ? C72 C73 C74 C75 -179.0(3) . . . . ? C79 C74 C75 C76 -118.4(4) . . . . ? C73 C74 C75 C76 61.3(4) . . . . ? C79 C74 C75 C78 120.5(4) . . . . ? C73 C74 C75 C78 -59.8(5) . . . . ? C79 C74 C75 C77 0.7(5) . . . . ? C73 C74 C75 C77 -179.6(3) . . . . ? C73 C74 C79 C80 -0.1(6) . . . . ? C75 C74 C79 C80 179.7(3) . . . . ? C74 C79 C80 C85 -0.5(6) . . . . ? C74 C79 C80 C81 179.4(4) . . . . ? C85 C80 C81 C84 -1.0(6) . . . . ? C79 C80 C81 C84 179.1(4) . . . . ? C85 C80 C81 C82 -122.8(4) . . . . ? C79 C80 C81 C82 57.3(5) . . . . ? C85 C80 C81 C83 119.0(4) . . . . ? C79 C80 C81 C83 -60.9(5) . . . . ? C79 C80 C85 C72 0.3(5) . . . . ? C81 C80 C85 C72 -179.5(4) . . . . ? C73 C72 C85 C80 0.3(6) . . . . ? C71 C72 C85 C80 -176.2(3) . . . . ? C69 N6 C86 C87 -178.5(3) . . . . ? Zn2 N6 C86 C87 -2.6(5) . . . . ? N6 C86 C87 C100 174.5(4) . . . . ? N6 C86 C87 C88 -6.2(6) . . . . ? Zn2 O4 C88 C89 -164.8(3) . . . . ? Zn2 O4 C88 C87 16.6(5) . . . . ? C100 C87 C88 O4 178.7(4) . . . . ? C86 C87 C88 O4 -0.5(6) . . . . ? C100 C87 C88 C89 0.0(5) . . . . ? C86 C87 C88 C89 -179.2(4) . . . . ? O4 C88 C89 C94 179.7(4) . . . . ? C87 C88 C89 C94 -1.6(5) . . . . ? O4 C88 C89 C90 0.4(5) . . . . ? C87 C88 C89 C90 179.1(3) . . . . ? C94 C89 C90 C92 2.1(6) . . . . ? C88 C89 C90 C92 -178.6(4) . . . . ? C94 C89 C90 C93 -117.7(4) . . . . ? C88 C89 C90 C93 61.5(5) . . . . ? C94 C89 C90 C91 121.0(4) . . . . ? C88 C89 C90 C91 -59.7(5) . . . . ? C88 C89 C94 C95 1.4(6) . . . . ? C90 C89 C94 C95 -179.3(4) . . . . ? C89 C94 C95 C100 0.4(7) . . . . ? C89 C94 C95 C96 -177.6(4) . . . . ? C100 C95 C96 C99A -98.0(7) . . . . ? C94 C95 C96 C99A 80.0(7) . . . . ? C100 C95 C96 C97 119.5(6) . . . . ? C94 C95 C96 C97 -62.5(7) . . . . ? C100 C95 C96 C98A 28.8(8) . . . . ? C94 C95 C96 C98A -153.3(7) . . . . ? C100 C95 C96 C98 -7.1(7) . . . . ? C94 C95 C96 C98 170.9(5) . . . . ? C100 C95 C96 C97A 141.6(6) . . . . ? C94 C95 C96 C97A -40.4(7) . . . . ? C100 C95 C96 C99 -121.7(5) . . . . ? C94 C95 C96 C99 56.2(6) . . . . ? C94 C95 C100 C87 -2.1(6) . . . . ? C96 C95 C100 C87 175.9(4) . . . . ? C86 C87 C100 C95 -178.8(4) . . . . ? C88 C87 C100 C95 1.9(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.784 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.064