Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Hayes, Paul' _publ_contact_author_name 'Hayes, Paul' _publ_contact_author_email p.hayes@uleth.ca _publ_section_title ; Cationic Zinc Complexes: A New Class of Catalyst for Living Lactide Polymerization at Ambient Temperature ; # Attachment '- CIF - Chem Commun - Paul G Hayes.cif' data_L _database_code_depnum_ccdc_archive 'CCDC 793414' #TrackingRef '- CIF - Chem Commun - Paul G Hayes.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H60 N2 O P2' _chemical_formula_weight 875.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pca2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 26.938(3) _cell_length_b 18.8282(18) _cell_length_c 10.2745(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5211.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9984 _cell_measurement_theta_min 4.327 _cell_measurement_theta_max 46.220 _exptl_crystal_description Plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1864 _exptl_absorpt_coefficient_mu 0.123 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6828 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61302 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.03 _reflns_number_total 9201 _reflns_number_gt 8100 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0530P)^2^+1.9767P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(9) _refine_ls_number_reflns 9201 _refine_ls_number_parameters 613 _refine_ls_number_restraints 77 _refine_ls_R_factor_all 0.0602 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1238 _refine_ls_wR_factor_gt 0.1195 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.106 _refine_ls_shift/su_max 0.010 _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 P1 P 0.36147(3) 0.28822(4) 0.47436(8) 0.03841(19) Uani 1 1 d . . . O1 O 0.32520(7) 0.15236(10) 0.3118(2) 0.0361(5) Uani 1 1 d . . . N1 N 0.37736(9) 0.32359(13) 0.3436(3) 0.0408(6) Uani 1 1 d . . . C1 C 0.29125(10) 0.18792(16) 0.3915(3) 0.0388(7) Uani 1 1 d . . . P2 P 0.38341(3) 0.04397(4) 0.10700(8) 0.03360(17) Uani 1 1 d . . . N2 N 0.39090(9) -0.00070(13) -0.0191(3) 0.0404(6) Uani 1 1 d . . . C2 C 0.30192(11) 0.24283(16) 0.4742(3) 0.0420(7) Uani 1 1 d . . . C3 C 0.26153(12) 0.26964(17) 0.5445(4) 0.0501(9) Uani 1 1 d . . . H3 H 0.2670 0.3076 0.6038 0.060 Uiso 1 1 calc R . . C4 C 0.21353(12) 0.24284(18) 0.5310(4) 0.0520(9) Uani 1 1 d . . . H4 H 0.1872 0.2615 0.5822 0.062 Uiso 1 1 calc R . . C5 C 0.20464(11) 0.18966(19) 0.4439(4) 0.0524(10) Uani 1 1 d . . . H5 H 0.1718 0.1724 0.4324 0.063 Uiso 1 1 calc R . . C6 C 0.24352(11) 0.16045(16) 0.3715(3) 0.0425(8) Uani 1 1 d . . . C7 C 0.24858(11) 0.10587(16) 0.2741(3) 0.0424(8) Uani 1 1 d . . . C8 C 0.21522(12) 0.06035(18) 0.2116(4) 0.0516(9) Uani 1 1 d . . . H8 H 0.1810 0.0601 0.2343 0.062 Uiso 1 1 calc R . . C9 C 0.23299(12) 0.01656(18) 0.1174(4) 0.0523(8) Uani 1 1 d . . . H9 H 0.2105 -0.0135 0.0722 0.063 Uiso 1 1 calc R . . C10 C 0.28364(11) 0.01435(17) 0.0848(3) 0.0460(8) Uani 1 1 d . . . H10 H 0.2947 -0.0172 0.0187 0.055 Uiso 1 1 calc R . . C11 C 0.31802(10) 0.05795(15) 0.1483(3) 0.0354(7) Uani 1 1 d . . . C12 C 0.29892(10) 0.10385(15) 0.2413(3) 0.0358(7) Uani 1 1 d . . . C13 C 0.40795(11) 0.22364(15) 0.5155(3) 0.0391(7) Uani 1 1 d . . . C14 C 0.39652(12) 0.15761(16) 0.5664(3) 0.0436(8) Uani 1 1 d . . . H14 H 0.3628 0.1448 0.5800 0.052 Uiso 1 1 calc R . . C15 C 0.43354(13) 0.11060(17) 0.5973(4) 0.0503(8) Uani 1 1 d . . . H15 H 0.4252 0.0653 0.6318 0.060 Uiso 1 1 calc R . . C16 C 0.48197(13) 0.12788(19) 0.5792(3) 0.0551(9) Uani 1 1 d . . . H16 H 0.5074 0.0946 0.5995 0.066 Uiso 1 1 calc R . . C17 C 0.49416(13) 0.1947(2) 0.5308(4) 0.0565(9) Uani 1 1 d . . . H17 H 0.5280 0.2077 0.5198 0.068 Uiso 1 1 calc R . . C18 C 0.45741(11) 0.24138(17) 0.4992(3) 0.0473(8) Uani 1 1 d . . . H18 H 0.4659 0.2868 0.4655 0.057 Uiso 1 1 calc R . . C19 C 0.35994(11) 0.34894(18) 0.6101(4) 0.0463(8) Uani 1 1 d . . . C20 C 0.35309(16) 0.3278(2) 0.7395(4) 0.0635(11) Uani 1 1 d . . . H20 H 0.3467 0.2793 0.7585 0.076 Uiso 1 1 calc R . . C21 C 0.35555(17) 0.3761(2) 0.8392(4) 0.0713(12) Uani 1 1 d . . . H21 H 0.3504 0.3611 0.9264 0.086 Uiso 1 1 calc R . . C22 C 0.36536(17) 0.4455(3) 0.8131(4) 0.0749(12) Uani 1 1 d . . . H22 H 0.3670 0.4788 0.8825 0.090 Uiso 1 1 calc R . . C23 C 0.37294(18) 0.4680(2) 0.6872(4) 0.0758(13) Uani 1 1 d . . . H23 H 0.3801 0.5164 0.6696 0.091 Uiso 1 1 calc R . . C24 C 0.36999(14) 0.41945(18) 0.5866(4) 0.0587(10) Uani 1 1 d . . . H24 H 0.3750 0.4350 0.4996 0.070 Uiso 1 1 calc R . . C25 C 0.35331(12) 0.37834(16) 0.2779(3) 0.0406(7) Uani 1 1 d . . . C26 C 0.38238(14) 0.42772(18) 0.2106(3) 0.0514(8) Uani 1 1 d . . . H26 H 0.4174 0.4221 0.2085 0.062 Uiso 1 1 calc R . . C27 C 0.36091(16) 0.48446(19) 0.1471(3) 0.0588(10) Uani 1 1 d . . . H27 H 0.3818 0.5181 0.1053 0.071 Uiso 1 1 calc R . . C28 C 0.31095(17) 0.49399(19) 0.1422(4) 0.0626(10) Uani 1 1 d . . . C29 C 0.28207(15) 0.4444(2) 0.2044(4) 0.0613(10) Uani 1 1 d . . . H29 H 0.2470 0.4491 0.2013 0.074 Uiso 1 1 calc R . . C30 C 0.30239(13) 0.38802(18) 0.2711(3) 0.0501(8) Uani 1 1 d . . . H30 H 0.2811 0.3551 0.3132 0.060 Uiso 1 1 calc R . . C31 C 0.2892(2) 0.5595(2) 0.0712(5) 0.0860(14) Uani 1 1 d . . . H31 H 0.3121 0.5695 -0.0032 0.103 Uiso 1 1 calc R . . C32 C 0.2908(3) 0.6223(2) 0.1543(7) 0.132(3) Uani 1 1 d . . . H32A H 0.2865 0.6650 0.1009 0.198 Uiso 1 1 calc R . . H32B H 0.3229 0.6245 0.1989 0.198 Uiso 1 1 calc R . . H32C H 0.2641 0.6197 0.2189 0.198 Uiso 1 1 calc R . . C33 C 0.2403(3) 0.5483(3) 0.0142(7) 0.154(3) Uani 1 1 d . . . H33A H 0.2162 0.5389 0.0835 0.231 Uiso 1 1 calc R . . H33B H 0.2415 0.5077 -0.0453 0.231 Uiso 1 1 calc R . . H33C H 0.2303 0.5909 -0.0341 0.231 Uiso 1 1 calc R . . C34 C 0.41248(10) 0.12826(15) 0.0735(3) 0.0358(7) Uani 1 1 d . . . C35 C 0.42253(10) 0.14526(16) -0.0557(3) 0.0395(7) Uani 1 1 d . . . H35 H 0.4149 0.1123 -0.1228 0.047 Uiso 1 1 calc R . . C36 C 0.44363(13) 0.21008(19) -0.0863(4) 0.0538(9) Uani 1 1 d . . . H36 H 0.4508 0.2216 -0.1744 0.065 Uiso 1 1 calc R . . C37 C 0.45432(14) 0.25818(19) 0.0117(4) 0.0617(11) Uani 1 1 d . . . H37 H 0.4679 0.3033 -0.0094 0.074 Uiso 1 1 calc R . . C38 C 0.44538(13) 0.24071(19) 0.1395(4) 0.0576(10) Uani 1 1 d . . . H38 H 0.4537 0.2733 0.2066 0.069 Uiso 1 1 calc R . . C39 C 0.42434(11) 0.17584(16) 0.1708(3) 0.0441(8) Uani 1 1 d . . . H39 H 0.4181 0.1641 0.2592 0.053 Uiso 1 1 calc R . . C40 C 0.40952(10) 0.00876(15) 0.2558(3) 0.0337(6) Uani 1 1 d . . . C41 C 0.38072(11) -0.03039(17) 0.3412(3) 0.0420(7) Uani 1 1 d . . . H41 H 0.3457 -0.0322 0.3300 0.050 Uiso 1 1 calc R . . C42 C 0.40294(12) -0.06712(18) 0.4436(3) 0.0477(8) Uani 1 1 d . . . H42 H 0.3832 -0.0946 0.5014 0.057 Uiso 1 1 calc R . . C43 C 0.45386(12) -0.06350(17) 0.4608(3) 0.0476(8) Uani 1 1 d . . . H43 H 0.4692 -0.0895 0.5291 0.057 Uiso 1 1 calc R . . C44 C 0.48206(11) -0.02267(17) 0.3799(3) 0.0450(8) Uani 1 1 d . . . H44 H 0.5168 -0.0188 0.3945 0.054 Uiso 1 1 calc R . . C45 C 0.46071(11) 0.01314(17) 0.2770(3) 0.0402(7) Uani 1 1 d . . . H45 H 0.4808 0.0408 0.2205 0.048 Uiso 1 1 calc R . . C46 C 0.38667(11) -0.07203(17) -0.0494(3) 0.0413(7) Uani 1 1 d . A . C47 C 0.37003(12) -0.12606(18) 0.0326(3) 0.0476(8) Uani 1 1 d . . . H47 H 0.3599 -0.1145 0.1187 0.057 Uiso 1 1 calc R . . C48 C 0.36787(12) -0.19518(18) -0.0077(4) 0.0554(9) Uani 1 1 d . A . H48 H 0.3559 -0.2299 0.0516 0.066 Uiso 1 1 calc R . . C49 C 0.38218(14) -0.2169(2) -0.1303(4) 0.0584(10) Uani 1 1 d . . . C50 C 0.39841(16) -0.1633(2) -0.2127(4) 0.0648(11) Uani 1 1 d . A . H50 H 0.4081 -0.1753 -0.2988 0.078 Uiso 1 1 calc R . . C51 C 0.40092(14) -0.0936(2) -0.1744(3) 0.0529(9) Uani 1 1 d . . . H51 H 0.4126 -0.0590 -0.2343 0.063 Uiso 1 1 calc R A . C52 C 0.3793(4) -0.2984(8) -0.1613(15) 0.061(3) Uani 0.63(2) 1 d PD A 1 H52 H 0.3754 -0.3233 -0.0759 0.073 Uiso 0.63(2) 1 calc PR A 1 C53 C 0.3366(4) -0.3142(6) -0.235(2) 0.148(9) Uani 0.63(2) 1 d PD A 1 H53A H 0.3407 -0.3606 -0.2769 0.222 Uiso 0.63(2) 1 calc PR A 1 H53B H 0.3317 -0.2776 -0.3012 0.222 Uiso 0.63(2) 1 calc PR A 1 H53C H 0.3076 -0.3156 -0.1771 0.222 Uiso 0.63(2) 1 calc PR A 1 C54 C 0.4301(4) -0.3206(8) -0.216(2) 0.123(6) Uani 0.63(2) 1 d PD A 1 H54A H 0.4289 -0.3705 -0.2424 0.184 Uiso 0.63(2) 1 calc PR A 1 H54B H 0.4555 -0.3145 -0.1481 0.184 Uiso 0.63(2) 1 calc PR A 1 H54C H 0.4384 -0.2909 -0.2908 0.184 Uiso 0.63(2) 1 calc PR A 1 C52B C 0.3805(12) -0.2845(12) -0.194(2) 0.095(12) Uani 0.37(2) 1 d PD A 2 H52B H 0.3482 -0.3019 -0.1586 0.113 Uiso 0.37(2) 1 calc PR A 2 C53B C 0.3727(17) -0.3018(10) -0.3285(17) 0.175(16) Uani 0.37(2) 1 d PDU A 2 H53D H 0.3993 -0.2807 -0.3811 0.262 Uiso 0.37(2) 1 calc PR A 2 H53E H 0.3406 -0.2828 -0.3570 0.262 Uiso 0.37(2) 1 calc PR A 2 H53F H 0.3730 -0.3535 -0.3394 0.262 Uiso 0.37(2) 1 calc PR A 2 C54B C 0.4153(9) -0.3355(9) -0.122(3) 0.105(7) Uani 0.37(2) 1 d PDU A 2 H54D H 0.4417 -0.3512 -0.1812 0.158 Uiso 0.37(2) 1 calc PR A 2 H54E H 0.3965 -0.3767 -0.0916 0.158 Uiso 0.37(2) 1 calc PR A 2 H54F H 0.4301 -0.3110 -0.0474 0.158 Uiso 0.37(2) 1 calc PR A 2 C1S C 0.5916(6) 0.2623(8) 0.8375(13) 0.284(8) Uani 1 1 d U . . H1S1 H 0.6203 0.2820 0.8835 0.427 Uiso 1 1 calc R . . H1S2 H 0.6031 0.2314 0.7668 0.427 Uiso 1 1 calc R . . H1S3 H 0.5713 0.2346 0.8984 0.427 Uiso 1 1 calc R . . C2S C 0.5600(4) 0.3238(7) 0.7801(10) 0.203(4) Uani 1 1 d U . . H2S1 H 0.5266 0.3059 0.7573 0.243 Uiso 1 1 calc R . . H2S2 H 0.5759 0.3416 0.6995 0.243 Uiso 1 1 calc R . . C3S C 0.5549(3) 0.3878(6) 0.8830(9) 0.173(3) Uani 1 1 d U . . H3S1 H 0.5446 0.3692 0.9689 0.207 Uiso 1 1 calc R . . H3S2 H 0.5872 0.4123 0.8934 0.207 Uiso 1 1 calc R . . C4S C 0.5167(4) 0.4386(6) 0.8322(11) 0.208(4) Uani 1 1 d U . . H4S1 H 0.4864 0.4126 0.8050 0.249 Uiso 1 1 calc R . . H4S2 H 0.5298 0.4648 0.7561 0.249 Uiso 1 1 calc R . . C5S C 0.5033(3) 0.4956(7) 0.9548(15) 0.252(6) Uani 1 1 d U . . H5S1 H 0.4908 0.4689 1.0299 0.378 Uiso 1 1 calc R . . H5S2 H 0.4778 0.5294 0.9258 0.378 Uiso 1 1 calc R . . H5S3 H 0.5333 0.5216 0.9796 0.378 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 P1 0.0371(4) 0.0351(4) 0.0431(4) 0.0022(4) 0.0087(4) 0.0034(3) O1 0.0256(10) 0.0376(11) 0.0452(12) 0.0052(9) 0.0040(9) -0.0003(8) N1 0.0423(15) 0.0364(14) 0.0438(15) 0.0026(12) 0.0090(12) 0.0002(12) C1 0.0257(15) 0.0390(17) 0.0516(19) 0.0157(15) 0.0081(14) 0.0040(12) P2 0.0274(3) 0.0370(4) 0.0364(4) 0.0024(3) -0.0019(3) -0.0011(3) N2 0.0417(14) 0.0428(14) 0.0367(13) -0.0010(12) -0.0001(12) -0.0015(11) C2 0.0368(16) 0.0403(16) 0.0490(18) 0.0063(16) 0.0077(15) 0.0063(13) C3 0.0451(19) 0.0432(18) 0.062(2) 0.0080(16) 0.0187(16) 0.0091(15) C4 0.0437(19) 0.0421(18) 0.070(2) 0.0112(18) 0.0191(17) 0.0143(16) C5 0.0217(15) 0.062(2) 0.073(3) 0.030(2) 0.0119(15) 0.0035(14) C6 0.0281(16) 0.0418(17) 0.058(2) 0.0179(16) 0.0084(14) 0.0038(13) C7 0.0257(14) 0.0430(17) 0.058(2) 0.0205(16) 0.0011(14) -0.0001(13) C8 0.0269(16) 0.053(2) 0.075(2) 0.0206(19) -0.0050(16) -0.0030(15) C9 0.0356(17) 0.057(2) 0.065(2) 0.003(2) -0.0142(17) -0.0081(15) C10 0.0382(17) 0.0452(17) 0.055(2) 0.0061(16) -0.0150(15) -0.0045(14) C11 0.0256(14) 0.0373(16) 0.0433(18) 0.0088(13) -0.0046(12) 0.0016(12) C12 0.0267(14) 0.0362(16) 0.0445(17) 0.0115(14) 0.0003(13) 0.0018(13) C13 0.0389(17) 0.0352(16) 0.0431(18) 0.0016(13) 0.0033(13) 0.0063(13) C14 0.0478(18) 0.0356(16) 0.0475(19) 0.0029(14) 0.0055(14) 0.0024(14) C15 0.062(2) 0.0413(18) 0.0475(19) 0.0038(16) 0.0019(18) 0.0077(16) C16 0.056(2) 0.057(2) 0.052(2) 0.0006(18) 0.0005(17) 0.0220(18) C17 0.0393(18) 0.064(2) 0.066(2) 0.0045(19) 0.0044(17) 0.0070(17) C18 0.0412(18) 0.0455(18) 0.055(2) 0.0088(16) 0.0058(15) 0.0013(15) C19 0.0443(18) 0.0484(19) 0.0464(18) -0.0015(16) 0.0071(16) 0.0079(14) C20 0.091(3) 0.048(2) 0.051(2) 0.0040(18) 0.022(2) 0.013(2) C21 0.086(3) 0.083(3) 0.045(2) -0.008(2) 0.019(2) 0.008(2) C22 0.085(3) 0.079(3) 0.060(3) -0.022(2) 0.005(2) -0.002(2) C23 0.113(4) 0.057(2) 0.057(3) -0.010(2) 0.006(2) -0.014(2) C24 0.081(3) 0.048(2) 0.047(2) -0.0024(17) 0.0012(19) -0.0123(18) C25 0.0498(19) 0.0323(16) 0.0398(18) -0.0079(14) 0.0005(14) -0.0021(14) C26 0.060(2) 0.0437(19) 0.050(2) 0.0056(16) 0.0013(17) -0.0016(17) C27 0.087(3) 0.041(2) 0.049(2) 0.0084(16) 0.0016(19) -0.0076(19) C28 0.090(3) 0.0398(19) 0.058(2) -0.0011(17) -0.008(2) 0.0077(19) C29 0.057(2) 0.066(2) 0.061(2) 0.009(2) -0.0098(18) 0.006(2) C30 0.053(2) 0.0428(19) 0.054(2) -0.0007(16) -0.0005(16) -0.0016(15) C31 0.128(4) 0.060(3) 0.070(3) 0.014(2) 0.000(3) 0.029(3) C32 0.183(6) 0.049(3) 0.164(6) -0.005(3) -0.043(5) 0.036(3) C33 0.211(8) 0.096(4) 0.155(6) 0.018(4) -0.111(6) 0.029(5) C34 0.0224(13) 0.0404(16) 0.0444(18) 0.0032(14) 0.0036(12) 0.0035(12) C35 0.0291(15) 0.0413(17) 0.048(2) 0.0020(14) 0.0054(13) 0.0044(13) C36 0.052(2) 0.048(2) 0.062(2) 0.0088(18) 0.0181(17) 0.0035(16) C37 0.066(2) 0.0399(18) 0.079(3) 0.0012(19) 0.031(2) -0.0084(17) C38 0.055(2) 0.0475(19) 0.070(3) -0.0161(18) 0.0270(18) -0.0132(17) C39 0.0383(17) 0.0403(17) 0.0537(19) -0.0049(15) 0.0157(15) -0.0092(14) C40 0.0288(15) 0.0373(16) 0.0351(16) -0.0023(13) 0.0006(12) 0.0035(12) C41 0.0326(16) 0.0506(19) 0.0429(18) 0.0029(15) -0.0048(14) -0.0013(14) C42 0.0493(19) 0.054(2) 0.0399(19) 0.0098(15) -0.0028(15) 0.0014(16) C43 0.0506(19) 0.0492(18) 0.0429(18) -0.0046(16) -0.0093(16) 0.0053(15) C44 0.0317(16) 0.0500(19) 0.053(2) -0.0052(16) -0.0073(15) 0.0103(14) C45 0.0308(16) 0.0473(18) 0.0425(17) -0.0043(15) 0.0010(13) 0.0057(13) C46 0.0344(16) 0.0448(18) 0.0447(19) -0.0024(15) -0.0080(14) -0.0044(13) C47 0.0413(18) 0.053(2) 0.0487(19) -0.0009(17) -0.0006(15) -0.0029(15) C48 0.0491(19) 0.0443(19) 0.073(3) 0.0022(19) -0.0031(19) -0.0080(15) C49 0.050(2) 0.051(2) 0.074(3) -0.016(2) -0.0058(19) -0.0066(17) C50 0.077(3) 0.064(2) 0.053(2) -0.021(2) 0.0032(19) -0.016(2) C51 0.063(2) 0.057(2) 0.0384(18) -0.0077(16) 0.0012(17) -0.0074(17) C52 0.076(6) 0.030(5) 0.076(6) -0.015(6) 0.002(5) -0.006(5) C53 0.105(8) 0.080(7) 0.26(2) -0.089(10) -0.048(9) -0.016(6) C54 0.086(7) 0.067(7) 0.216(19) -0.072(10) -0.001(8) 0.009(6) C52B 0.14(2) 0.052(12) 0.092(15) 0.033(10) -0.017(12) -0.046(11) C53B 0.36(5) 0.090(12) 0.073(11) -0.040(10) -0.019(17) -0.026(19) C54B 0.097(14) 0.050(8) 0.17(2) -0.026(11) -0.003(14) 0.003(8) C1S 0.351(19) 0.311(14) 0.190(12) 0.066(10) 0.132(12) 0.038(12) C2S 0.196(9) 0.264(10) 0.148(8) 0.005(7) 0.018(7) -0.098(7) C3S 0.133(6) 0.245(9) 0.140(6) 0.038(6) -0.005(5) -0.081(5) C4S 0.138(7) 0.274(10) 0.211(10) 0.088(7) 0.005(7) -0.063(7) C5S 0.110(6) 0.317(12) 0.329(15) -0.033(11) 0.029(8) -0.070(7) _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 P1 N1 1.560(3) . ? P1 C13 1.796(3) . ? P1 C19 1.804(4) . ? P1 C2 1.817(3) . ? O1 C12 1.363(4) . ? O1 C1 1.398(4) . ? N1 C25 1.392(4) . ? C1 C2 1.369(5) . ? C1 C6 1.401(4) . ? P2 N2 1.558(3) . ? P2 C34 1.803(3) . ? P2 C40 1.809(3) . ? P2 C11 1.831(3) . ? N2 C46 1.383(4) . ? C2 C3 1.400(4) . ? C3 C4 1.395(5) . ? C3 H3 0.9500 . ? C4 C5 1.365(5) . ? C4 H4 0.9500 . ? C5 C6 1.398(4) . ? C5 H5 0.9500 . ? C6 C7 1.440(5) . ? C7 C12 1.398(4) . ? C7 C8 1.398(5) . ? C8 C9 1.358(5) . ? C8 H8 0.9500 . ? C9 C10 1.406(4) . ? C9 H9 0.9500 . ? C10 C11 1.399(4) . ? C10 H10 0.9500 . ? C11 C12 1.388(4) . ? C13 C14 1.384(4) . ? C13 C18 1.384(4) . ? C14 C15 1.371(4) . ? C14 H14 0.9500 . ? C15 C16 1.357(5) . ? C15 H15 0.9500 . ? C16 C17 1.392(5) . ? C16 H16 0.9500 . ? C17 C18 1.363(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.376(5) . ? C19 C20 1.400(5) . ? C20 C21 1.371(6) . ? C20 H20 0.9500 . ? C21 C22 1.359(6) . ? C21 H21 0.9500 . ? C22 C23 1.377(6) . ? C22 H22 0.9500 . ? C23 C24 1.381(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.386(5) . ? C25 C26 1.399(5) . ? C26 C27 1.379(5) . ? C26 H26 0.9500 . ? C27 C28 1.359(6) . ? C27 H27 0.9500 . ? C28 C29 1.373(5) . ? C28 C31 1.549(5) . ? C29 C30 1.376(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.459(7) . ? C31 C33 1.458(8) . ? C31 H31 1.0000 . ? 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 C39 1.380(4) . ? C34 C35 1.392(4) . ? C35 C36 1.383(5) . ? C35 H35 0.9500 . ? C36 C37 1.385(5) . ? C36 H36 0.9500 . ? C37 C38 1.374(5) . ? C37 H37 0.9500 . ? C38 C39 1.384(5) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.384(4) . ? C40 C45 1.398(4) . ? C41 C42 1.394(4) . ? C41 H41 0.9500 . ? C42 C43 1.385(5) . ? C42 H42 0.9500 . ? C43 C44 1.363(5) . ? C43 H43 0.9500 . ? C44 C45 1.379(4) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C47 1.395(5) . ? C46 C51 1.401(5) . ? C47 C48 1.367(5) . ? C47 H47 0.9500 . ? C48 C49 1.380(6) . ? C48 H48 0.9500 . ? C49 C50 1.388(6) . ? C49 C52B 1.43(2) . ? C49 C52 1.569(12) . ? C50 C51 1.372(5) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.409(13) . ? C52 C54 1.536(12) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C52B C53B 1.433(18) . ? C52B C54B 1.533(17) . ? C52B H52B 1.0000 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C1S C2S 1.554(15) . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? C2S C3S 1.609(13) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C3S C4S 1.500(13) . ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? C4S C5S 1.694(15) . ? C4S H4S1 0.9900 . ? C4S H4S2 0.9900 . ? C5S H5S1 0.9800 . ? C5S H5S2 0.9800 . ? C5S H5S3 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 P1 C13 107.48(14) . . ? N1 P1 C19 113.70(15) . . ? C13 P1 C19 105.25(15) . . ? N1 P1 C2 116.24(15) . . ? C13 P1 C2 107.29(14) . . ? C19 P1 C2 106.18(15) . . ? C12 O1 C1 107.0(2) . . ? C25 N1 P1 127.3(2) . . ? C2 C1 O1 126.0(3) . . ? C2 C1 C6 124.3(3) . . ? O1 C1 C6 109.7(3) . . ? N2 P2 C34 105.09(14) . . ? N2 P2 C40 117.06(13) . . ? C34 P2 C40 108.36(14) . . ? N2 P2 C11 113.25(14) . . ? C34 P2 C11 109.61(13) . . ? C40 P2 C11 103.35(13) . . ? C46 N2 P2 134.5(2) . . ? C1 C2 C3 115.4(3) . . ? C1 C2 P1 122.8(2) . . ? C3 C2 P1 121.0(3) . . ? C4 C3 C2 122.6(3) . . ? C4 C3 H3 118.7 . . ? C2 C3 H3 118.7 . . ? C5 C4 C3 119.6(3) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 120.4(3) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 117.7(3) . . ? C5 C6 C7 136.2(3) . . ? C1 C6 C7 106.2(3) . . ? C12 C7 C8 119.7(3) . . ? C12 C7 C6 106.2(3) . . ? C8 C7 C6 134.1(3) . . ? C9 C8 C7 118.2(3) . . ? C9 C8 H8 120.9 . . ? C7 C8 H8 120.9 . . ? C8 C9 C10 122.0(3) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C11 C10 C9 120.9(3) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C12 C11 C10 116.2(3) . . ? C12 C11 P2 127.3(2) . . ? C10 C11 P2 116.4(2) . . ? O1 C12 C11 126.2(2) . . ? O1 C12 C7 110.9(3) . . ? C11 C12 C7 122.9(3) . . ? C14 C13 C18 118.5(3) . . ? C14 C13 P1 122.8(2) . . ? C18 C13 P1 118.7(2) . . ? C15 C14 C13 120.4(3) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.9(3) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 119.5(3) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 119.8(3) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C13 121.0(3) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? C24 C19 C20 117.9(3) . . ? C24 C19 P1 118.1(3) . . ? C20 C19 P1 123.8(3) . . ? C21 C20 C19 120.9(4) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C22 C21 C20 120.0(4) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.6(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C24 119.4(4) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C19 C24 C23 121.2(4) . . ? C19 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? C30 C25 N1 125.7(3) . . ? C30 C25 C26 116.2(3) . . ? N1 C25 C26 118.1(3) . . ? C27 C26 C25 121.0(4) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C26 122.4(4) . . ? C28 C27 H27 118.8 . . ? C26 C27 H27 118.8 . . ? C27 C28 C29 117.0(4) . . ? C27 C28 C31 119.8(4) . . ? C29 C28 C31 123.2(4) . . ? C28 C29 C30 122.0(4) . . ? C28 C29 H29 119.0 . . ? C30 C29 H29 119.0 . . ? C29 C30 C25 121.4(3) . . ? C29 C30 H30 119.3 . . ? C25 C30 H30 119.3 . . ? C32 C31 C33 112.3(5) . . ? C32 C31 C28 111.0(4) . . ? C33 C31 C28 114.6(4) . . ? C32 C31 H31 106.1 . . ? C33 C31 H31 106.1 . . ? C28 C31 H31 106.1 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C39 C34 C35 119.8(3) . . ? C39 C34 P2 122.3(2) . . ? C35 C34 P2 118.0(2) . . ? C36 C35 C34 120.0(3) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C37 119.8(3) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C38 C37 C36 120.1(3) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C39 120.3(3) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C34 C39 C38 120.0(3) . . ? C34 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C45 119.1(3) . . ? C41 C40 P2 120.9(2) . . ? C45 C40 P2 119.6(2) . . ? C40 C41 C42 120.1(3) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C43 C42 C41 119.8(3) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C44 C43 C42 120.1(3) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C43 C44 C45 120.7(3) . . ? C43 C44 H44 119.7 . . ? C45 C44 H44 119.7 . . ? C44 C45 C40 120.1(3) . . ? C44 C45 H45 119.9 . . ? C40 C45 H45 119.9 . . ? N2 C46 C47 126.8(3) . . ? N2 C46 C51 117.7(3) . . ? C47 C46 C51 115.5(3) . . ? C48 C47 C46 121.7(3) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C47 C48 C49 123.2(4) . . ? C47 C48 H48 118.4 . . ? C49 C48 H48 118.4 . . ? C48 C49 C50 115.4(3) . . ? C48 C49 C52B 132.3(12) . . ? C50 C49 C52B 112.1(11) . . ? C48 C49 C52 117.5(7) . . ? C50 C49 C52 127.1(7) . . ? C52B C49 C52 15.6(11) . . ? C51 C50 C49 122.4(4) . . ? C51 C50 H50 118.8 . . ? C49 C50 H50 118.8 . . ? C50 C51 C46 121.8(3) . . ? C50 C51 H51 119.1 . . ? C46 C51 H51 119.1 . . ? C53 C52 C54 118.5(10) . . ? C53 C52 C49 110.8(10) . . ? C54 C52 C49 107.2(10) . . ? C53 C52 H52 106.6 . . ? C54 C52 H52 106.5 . . ? C49 C52 H52 106.5 . . ? C49 C52B C53B 130.3(18) . . ? C49 C52B C54B 108.3(14) . . ? C53B C52B C54B 114(2) . . ? C49 C52B H52B 98.7 . . ? C53B C52B H52B 98.7 . . ? C54B C52B H52B 98.7 . . ? C52B C53B H53D 109.5 . . ? C52B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C52B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C52B C54B H54D 109.5 . . ? C52B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C52B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? C2S C1S H1S1 109.5 . . ? C2S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? C2S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C1S C2S C3S 110.8(10) . . ? C1S C2S H2S1 109.5 . . ? C3S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? C3S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 108.1 . . ? C4S C3S C2S 107.9(9) . . ? C4S C3S H3S1 110.1 . . ? C2S C3S H3S1 110.1 . . ? C4S C3S H3S2 110.1 . . ? C2S C3S H3S2 110.1 . . ? H3S1 C3S H3S2 108.4 . . ? C3S C4S C5S 106.9(10) . . ? C3S C4S H4S1 110.3 . . ? C5S C4S H4S1 110.3 . . ? C3S C4S H4S2 110.3 . . ? C5S C4S H4S2 110.3 . . ? H4S1 C4S H4S2 108.6 . . ? C4S C5S H5S1 109.5 . . ? C4S C5S H5S2 109.5 . . ? H5S1 C5S H5S2 109.5 . . ? C4S C5S H5S3 109.5 . . ? H5S1 C5S H5S3 109.5 . . ? H5S2 C5S H5S3 109.5 . . ? 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 C13 P1 N1 C25 -177.5(3) . . . . ? C19 P1 N1 C25 -61.4(3) . . . . ? C2 P1 N1 C25 62.4(3) . . . . ? C12 O1 C1 C2 -177.3(3) . . . . ? C12 O1 C1 C6 0.8(3) . . . . ? C34 P2 N2 C46 164.9(3) . . . . ? C40 P2 N2 C46 44.6(3) . . . . ? C11 P2 N2 C46 -75.5(3) . . . . ? O1 C1 C2 C3 -179.7(3) . . . . ? C6 C1 C2 C3 2.5(5) . . . . ? O1 C1 C2 P1 10.1(4) . . . . ? C6 C1 C2 P1 -167.7(2) . . . . ? N1 P1 C2 C1 58.5(3) . . . . ? C13 P1 C2 C1 -61.8(3) . . . . ? C19 P1 C2 C1 -173.9(3) . . . . ? N1 P1 C2 C3 -111.1(3) . . . . ? C13 P1 C2 C3 128.7(3) . . . . ? C19 P1 C2 C3 16.5(3) . . . . ? C1 C2 C3 C4 -0.5(5) . . . . ? P1 C2 C3 C4 169.8(3) . . . . ? C2 C3 C4 C5 -1.8(5) . . . . ? C3 C4 C5 C6 2.1(5) . . . . ? C4 C5 C6 C1 -0.3(5) . . . . ? C4 C5 C6 C7 180.0(3) . . . . ? C2 C1 C6 C5 -2.2(5) . . . . ? O1 C1 C6 C5 179.7(3) . . . . ? C2 C1 C6 C7 177.7(3) . . . . ? O1 C1 C6 C7 -0.4(3) . . . . ? C5 C6 C7 C12 179.7(3) . . . . ? C1 C6 C7 C12 -0.1(3) . . . . ? C5 C6 C7 C8 1.1(6) . . . . ? C1 C6 C7 C8 -178.7(3) . . . . ? C12 C7 C8 C9 -1.8(5) . . . . ? C6 C7 C8 C9 176.7(3) . . . . ? C7 C8 C9 C10 2.1(5) . . . . ? C8 C9 C10 C11 -0.4(5) . . . . ? C9 C10 C11 C12 -1.6(4) . . . . ? C9 C10 C11 P2 174.6(3) . . . . ? N2 P2 C11 C12 -169.2(2) . . . . ? C34 P2 C11 C12 -52.2(3) . . . . ? C40 P2 C11 C12 63.1(3) . . . . ? N2 P2 C11 C10 15.1(3) . . . . ? C34 P2 C11 C10 132.1(2) . . . . ? C40 P2 C11 C10 -112.5(2) . . . . ? C1 O1 C12 C11 178.8(3) . . . . ? C1 O1 C12 C7 -0.9(3) . . . . ? C10 C11 C12 O1 -177.8(3) . . . . ? P2 C11 C12 O1 6.5(4) . . . . ? C10 C11 C12 C7 1.8(4) . . . . ? P2 C11 C12 C7 -173.8(2) . . . . ? C8 C7 C12 O1 179.5(3) . . . . ? C6 C7 C12 O1 0.6(3) . . . . ? C8 C7 C12 C11 -0.2(4) . . . . ? C6 C7 C12 C11 -179.1(3) . . . . ? N1 P1 C13 C14 -139.3(3) . . . . ? C19 P1 C13 C14 99.2(3) . . . . ? C2 P1 C13 C14 -13.6(3) . . . . ? N1 P1 C13 C18 42.6(3) . . . . ? C19 P1 C13 C18 -78.9(3) . . . . ? C2 P1 C13 C18 168.3(3) . . . . ? C18 C13 C14 C15 -1.3(5) . . . . ? P1 C13 C14 C15 -179.3(3) . . . . ? C13 C14 C15 C16 0.3(5) . . . . ? C14 C15 C16 C17 1.1(6) . . . . ? C15 C16 C17 C18 -1.5(6) . . . . ? C16 C17 C18 C13 0.5(5) . . . . ? C14 C13 C18 C17 0.9(5) . . . . ? P1 C13 C18 C17 179.0(3) . . . . ? N1 P1 C19 C24 3.2(3) . . . . ? C13 P1 C19 C24 120.6(3) . . . . ? C2 P1 C19 C24 -125.8(3) . . . . ? N1 P1 C19 C20 -171.4(3) . . . . ? C13 P1 C19 C20 -54.0(3) . . . . ? C2 P1 C19 C20 59.6(3) . . . . ? C24 C19 C20 C21 1.0(6) . . . . ? P1 C19 C20 C21 175.7(3) . . . . ? C19 C20 C21 C22 -0.8(6) . . . . ? C20 C21 C22 C23 0.0(7) . . . . ? C21 C22 C23 C24 0.7(7) . . . . ? C20 C19 C24 C23 -0.4(6) . . . . ? P1 C19 C24 C23 -175.4(3) . . . . ? C22 C23 C24 C19 -0.4(7) . . . . ? P1 N1 C25 C30 -35.7(4) . . . . ? P1 N1 C25 C26 145.5(3) . . . . ? C30 C25 C26 C27 3.1(5) . . . . ? N1 C25 C26 C27 -177.9(3) . . . . ? C25 C26 C27 C28 -2.5(6) . . . . ? C26 C27 C28 C29 0.3(6) . . . . ? C26 C27 C28 C31 179.0(4) . . . . ? C27 C28 C29 C30 1.2(6) . . . . ? C31 C28 C29 C30 -177.5(4) . . . . ? C28 C29 C30 C25 -0.5(6) . . . . ? N1 C25 C30 C29 179.4(3) . . . . ? C26 C25 C30 C29 -1.7(5) . . . . ? C27 C28 C31 C32 -81.3(6) . . . . ? C29 C28 C31 C32 97.3(6) . . . . ? C27 C28 C31 C33 150.2(5) . . . . ? C29 C28 C31 C33 -31.2(7) . . . . ? N2 P2 C34 C39 -163.8(2) . . . . ? C40 P2 C34 C39 -38.0(3) . . . . ? C11 P2 C34 C39 74.1(3) . . . . ? N2 P2 C34 C35 16.9(3) . . . . ? C40 P2 C34 C35 142.7(2) . . . . ? C11 P2 C34 C35 -105.2(2) . . . . ? C39 C34 C35 C36 -1.0(4) . . . . ? P2 C34 C35 C36 178.3(2) . . . . ? C34 C35 C36 C37 -0.5(5) . . . . ? C35 C36 C37 C38 2.0(5) . . . . ? C36 C37 C38 C39 -1.9(6) . . . . ? C35 C34 C39 C38 1.1(4) . . . . ? P2 C34 C39 C38 -178.2(3) . . . . ? C37 C38 C39 C34 0.3(5) . . . . ? N2 P2 C40 C41 -95.9(3) . . . . ? C34 P2 C40 C41 145.6(2) . . . . ? C11 P2 C40 C41 29.3(3) . . . . ? N2 P2 C40 C45 75.7(3) . . . . ? C34 P2 C40 C45 -42.8(3) . . . . ? C11 P2 C40 C45 -159.0(2) . . . . ? C45 C40 C41 C42 -2.5(5) . . . . ? P2 C40 C41 C42 169.2(2) . . . . ? C40 C41 C42 C43 0.9(5) . . . . ? C41 C42 C43 C44 1.7(5) . . . . ? C42 C43 C44 C45 -2.7(5) . . . . ? C43 C44 C45 C40 1.0(5) . . . . ? C41 C40 C45 C44 1.6(4) . . . . ? P2 C40 C45 C44 -170.2(2) . . . . ? P2 N2 C46 C47 4.7(5) . . . . ? P2 N2 C46 C51 -174.5(3) . . . . ? N2 C46 C47 C48 -179.3(3) . . . . ? C51 C46 C47 C48 -0.1(5) . . . . ? C46 C47 C48 C49 0.6(5) . . . . ? C47 C48 C49 C50 -1.1(5) . . . . ? C47 C48 C49 C52B -176.0(15) . . . . ? C47 C48 C49 C52 178.0(6) . . . . ? C48 C49 C50 C51 1.1(6) . . . . ? C52B C49 C50 C51 177.1(12) . . . . ? C52 C49 C50 C51 -177.9(7) . . . . ? C49 C50 C51 C46 -0.7(6) . . . . ? N2 C46 C51 C50 179.4(3) . . . . ? C47 C46 C51 C50 0.2(5) . . . . ? C48 C49 C52 C53 101.1(12) . . . . ? C50 C49 C52 C53 -80.0(12) . . . . ? C52B C49 C52 C53 -62(6) . . . . ? C48 C49 C52 C54 -128.2(15) . . . . ? C50 C49 C52 C54 50.7(19) . . . . ? C52B C49 C52 C54 68(5) . . . . ? C48 C49 C52B C53B 147(3) . . . . ? C50 C49 C52B C53B -29(4) . . . . ? C52 C49 C52B C53B 167(8) . . . . ? C48 C49 C52B C54B -65(3) . . . . ? C50 C49 C52B C54B 120(2) . . . . ? C52 C49 C52B C54B -45(4) . . . . ? C1S C2S C3S C4S -169.6(9) . . . . ? C2S C3S C4S C5S 168.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.265 _refine_diff_density_min -0.177 _refine_diff_density_rms 0.039 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 _platon_squeeze_void_content 1 0.250 0.825 0.009 198 12 ' ' 2 0.750 0.175 0.010 198 12 ' ' _platon_squeeze_details ; ; #===END data_2b _database_code_depnum_ccdc_archive 'CCDC 793415' #TrackingRef '- CIF - Chem Commun - Paul G Hayes.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79 H71 B N2 O P2 Zn' _chemical_formula_weight 1202.50 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' B B 0.0013 0.0007 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.878(7) _cell_length_b 17.426(11) _cell_length_c 21.932(14) _cell_angle_alpha 80.235(8) _cell_angle_beta 82.751(8) _cell_angle_gamma 80.160(8) _cell_volume 3647(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9988 _cell_measurement_theta_min 4.437 _cell_measurement_theta_max 56.387 _exptl_crystal_description Plate _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 0.423 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6589 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44021 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 25.03 _reflns_number_total 12848 _reflns_number_gt 10448 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0451P)^2^+4.5681P] 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 12848 _refine_ls_number_parameters 927 _refine_ls_number_restraints 252 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1231 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.001 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 0.34301(4) 0.298190(18) 0.207923(14) 0.03551(10) Uani 1 1 d . . . P1 P 0.47522(9) 0.11846(4) 0.19127(3) 0.04059(19) Uani 1 1 d . . . O1 O 0.40309(19) 0.21535(10) 0.29601(8) 0.0330(4) Uani 1 1 d . A . N1 N 0.4173(3) 0.20593(12) 0.16048(10) 0.0357(5) Uani 1 1 d . A . C1 C 0.3482(3) 0.14596(15) 0.30699(12) 0.0340(6) Uani 1 1 d . . . B1 B 0.9143(3) 0.7617(2) 0.33248(16) 0.0393(7) Uani 1 1 d . . . P2 P 0.49863(8) 0.37611(4) 0.29662(3) 0.03558(17) Uani 1 1 d . . . N2 N 0.4974(3) 0.35099(13) 0.22949(10) 0.0366(5) Uani 1 1 d . B . C2 C 0.3725(3) 0.09408(16) 0.26414(13) 0.0390(7) Uani 1 1 d . A . C3 C 0.3091(4) 0.02644(17) 0.28235(14) 0.0483(8) Uani 1 1 d . . . H3 H 0.3212 -0.0123 0.2556 0.058 Uiso 1 1 calc R A . C4 C 0.2290(4) 0.01548(18) 0.33878(14) 0.0498(8) Uani 1 1 d . A . H4 H 0.1889 -0.0314 0.3499 0.060 Uiso 1 1 calc R . . C5 C 0.2051(3) 0.06978(17) 0.37951(13) 0.0428(7) Uani 1 1 d . . . H5 H 0.1485 0.0610 0.4176 0.051 Uiso 1 1 calc R A . C6 C 0.2661(3) 0.13773(16) 0.36328(12) 0.0348(6) Uani 1 1 d . A . C7 C 0.2683(3) 0.20938(16) 0.38952(12) 0.0335(6) Uani 1 1 d . . . C8 C 0.2098(3) 0.23986(17) 0.44388(13) 0.0400(7) Uani 1 1 d . A . H8 H 0.1566 0.2103 0.4756 0.048 Uiso 1 1 calc R . . C9 C 0.2322(3) 0.31432(18) 0.44960(13) 0.0460(7) Uani 1 1 d . . . H9 H 0.1922 0.3363 0.4857 0.055 Uiso 1 1 calc R A . C10 C 0.3109(3) 0.35799(18) 0.40446(13) 0.0453(7) Uani 1 1 d . A . H10 H 0.3225 0.4092 0.4103 0.054 Uiso 1 1 calc R . . C11 C 0.3740(3) 0.32870(16) 0.35018(12) 0.0363(6) Uani 1 1 d . A . C12 C 0.3495(3) 0.25410(15) 0.34652(12) 0.0322(6) Uani 1 1 d . A . C13 C 0.4522(7) 0.0483(3) 0.1413(2) 0.0368(13) Uani 0.72 1 d P A 1 C14 C 0.3234(7) 0.0542(4) 0.1182(3) 0.0510(15) Uani 0.72 1 d P A 1 H14 H 0.2486 0.0924 0.1304 0.061 Uiso 0.72 1 calc PR A 1 C15 C 0.3053(8) 0.0041(4) 0.0776(3) 0.073(2) Uani 0.72 1 d P A 1 H15 H 0.2192 0.0083 0.0613 0.087 Uiso 0.72 1 calc PR A 1 C16 C 0.4138(10) -0.0507(5) 0.0619(4) 0.084(3) Uani 0.72 1 d P A 1 H16 H 0.4012 -0.0852 0.0345 0.100 Uiso 0.72 1 calc PR A 1 C17 C 0.5418(10) -0.0589(6) 0.0837(5) 0.080(2) Uani 0.72 1 d P A 1 H17 H 0.6152 -0.0980 0.0717 0.096 Uiso 0.72 1 calc PR A 1 C18 C 0.5603(7) -0.0075(3) 0.1243(2) 0.0578(16) Uani 0.72 1 d P A 1 H18 H 0.6472 -0.0115 0.1398 0.069 Uiso 0.72 1 calc PR A 1 C13B C 0.5102(6) 0.0424(4) 0.1479(3) 0.043(4) Uani 0.28 1 d PGU A 2 C14B C 0.3870(8) 0.0403(6) 0.1243(4) 0.049(4) Uani 0.28 1 d PGU A 2 H14B H 0.3065 0.0757 0.1351 0.059 Uiso 0.28 1 calc PR A 2 C15B C 0.3814(12) -0.0136(7) 0.0850(5) 0.067(4) Uani 0.28 1 d PGU A 2 H15B H 0.2972 -0.0150 0.0689 0.081 Uiso 0.28 1 calc PR A 2 C16B C 0.4992(14) -0.0654(6) 0.0692(5) 0.080(6) Uani 0.28 1 d PGU A 2 H16B H 0.4954 -0.1022 0.0423 0.096 Uiso 0.28 1 calc PR A 2 C17B C 0.6225(12) -0.0633(5) 0.0928(4) 0.076(5) Uani 0.28 1 d PGU A 2 H17B H 0.7030 -0.0987 0.0820 0.091 Uiso 0.28 1 calc PR A 2 C18B C 0.6280(8) -0.0094(3) 0.1321(3) 0.064(5) Uani 0.28 1 d PGU A 2 H18B H 0.7123 -0.0080 0.1483 0.077 Uiso 0.28 1 calc PR A 2 C19 C 0.6494(3) 0.10698(15) 0.20958(12) 0.0523(8) Uani 1 1 d G A . C20 C 0.7070(4) 0.03830(18) 0.24692(14) 0.0828(14) Uani 1 1 d G . . H20 H 0.6522 -0.0012 0.2647 0.099 Uiso 1 1 calc R A . C21 C 0.8419(6) 0.0291(4) 0.2572(2) 0.124(2) Uani 1 1 d . A . H21 H 0.8810 -0.0174 0.2822 0.149 Uiso 1 1 calc R . . C22 C 0.9245(5) 0.0866(4) 0.2319(2) 0.117(2) Uani 1 1 d . . . H22 H 1.0188 0.0789 0.2395 0.141 Uiso 1 1 calc R A . C23 C 0.8680(4) 0.1553(3) 0.1954(2) 0.0827(13) Uani 1 1 d . A . H23 H 0.9231 0.1949 0.1780 0.099 Uiso 1 1 calc R . . C24 C 0.7309(4) 0.1649(2) 0.18497(15) 0.0552(9) Uani 1 1 d . . . H24 H 0.6913 0.2118 0.1606 0.066 Uiso 1 1 calc R A . C25 C 0.4176(3) 0.22653(15) 0.09396(12) 0.0367(6) Uani 1 1 d . . . C26 C 0.2993(4) 0.2649(2) 0.06953(14) 0.0521(8) Uani 1 1 d . A . H26 H 0.2164 0.2740 0.0961 0.063 Uiso 1 1 calc R . . C27 C 0.2996(4) 0.2909(2) 0.00534(15) 0.0611(9) Uani 1 1 d . . . H27 H 0.2163 0.3173 -0.0108 0.073 Uiso 1 1 calc R A . C28 C 0.4177(4) 0.27890(19) -0.03494(14) 0.0509(8) Uani 1 1 d . A . C29 C 0.5354(4) 0.23967(17) -0.00995(14) 0.0481(8) Uani 1 1 d . . . H29 H 0.6180 0.2305 -0.0367 0.058 Uiso 1 1 calc R A . C30 C 0.5372(4) 0.21299(17) 0.05342(13) 0.0451(7) Uani 1 1 d . A . H30 H 0.6202 0.1854 0.0692 0.054 Uiso 1 1 calc R . . C31 C 0.4235(4) 0.3108(2) -0.10446(15) 0.0627(10) Uani 1 1 d . . . H31 H 0.4922 0.2723 -0.1258 0.075 Uiso 1 1 calc R A . C32 C 0.4806(6) 0.3879(3) -0.11717(18) 0.0894(15) Uani 1 1 d . A . H32A H 0.4896 0.4063 -0.1620 0.134 Uiso 1 1 calc R . . H32B H 0.5715 0.3799 -0.1016 0.134 Uiso 1 1 calc R . . H32C H 0.4178 0.4273 -0.0961 0.134 Uiso 1 1 calc R . . C33 C 0.2921(6) 0.3153(4) -0.1309(2) 0.128(2) Uani 1 1 d . A . H33A H 0.2580 0.2647 -0.1191 0.192 Uiso 1 1 calc R . . H33B H 0.3067 0.3274 -0.1763 0.192 Uiso 1 1 calc R . . H33C H 0.2240 0.3569 -0.1149 0.192 Uiso 1 1 calc R . . C34 C 0.6533(3) 0.33758(18) 0.33433(13) 0.0441(7) Uani 1 1 d . B . C35 C 0.6781(4) 0.3637(2) 0.38782(15) 0.0596(9) Uani 1 1 d . . . H35 H 0.6209 0.4080 0.4021 0.071 Uiso 1 1 calc R B . C36 C 0.7882(5) 0.3239(3) 0.41996(19) 0.0809(14) Uani 1 1 d . B . H36 H 0.8065 0.3413 0.4564 0.097 Uiso 1 1 calc R . . C37 C 0.8715(4) 0.2591(3) 0.3995(2) 0.0829(14) Uani 1 1 d . . . H37 H 0.9458 0.2323 0.4222 0.100 Uiso 1 1 calc R B . C38 C 0.8477(4) 0.2332(3) 0.3468(2) 0.0758(12) Uani 1 1 d . B . H38 H 0.9060 0.1892 0.3325 0.091 Uiso 1 1 calc R . . C39 C 0.7377(4) 0.2721(2) 0.31458(16) 0.0576(9) Uani 1 1 d . . . H39 H 0.7196 0.2537 0.2785 0.069 Uiso 1 1 calc R B . C40 C 0.4547(3) 0.48039(16) 0.29613(13) 0.0409(7) Uani 1 1 d . B . C41 C 0.5505(4) 0.52904(18) 0.29894(13) 0.0465(7) Uani 1 1 d . . . H41 H 0.6433 0.5073 0.3057 0.056 Uiso 1 1 calc R B . C42 C 0.5081(4) 0.61098(19) 0.29168(15) 0.0575(9) Uani 1 1 d . B . H42 H 0.5728 0.6451 0.2930 0.069 Uiso 1 1 calc R . . C43 C 0.3727(5) 0.6419(2) 0.28268(17) 0.0644(10) Uani 1 1 d . . . H43 H 0.3447 0.6973 0.2779 0.077 Uiso 1 1 calc R B . C44 C 0.2773(4) 0.5934(2) 0.2805(2) 0.0698(11) Uani 1 1 d . B . H44 H 0.1841 0.6154 0.2749 0.084 Uiso 1 1 calc R . . C45 C 0.3175(4) 0.51336(19) 0.28657(17) 0.0560(9) Uani 1 1 d . . . H45 H 0.2522 0.4800 0.2843 0.067 Uiso 1 1 calc R B . C46 C 0.5841(3) 0.37868(16) 0.17622(13) 0.0386(7) Uani 1 1 d . . . C47 C 0.7173(4) 0.3942(2) 0.17737(15) 0.0538(8) Uani 1 1 d . B . H47 H 0.7523 0.3920 0.2161 0.065 Uiso 1 1 calc R . . C48 C 0.7996(4) 0.4130(2) 0.12226(17) 0.0631(10) Uani 1 1 d . . . H48 H 0.8903 0.4231 0.1244 0.076 Uiso 1 1 calc R B . C49 C 0.7543(4) 0.4174(2) 0.06451(15) 0.0558(9) Uani 1 1 d . B . C50 C 0.6207(4) 0.40581(18) 0.06348(14) 0.0510(8) Uani 1 1 d . . . H50 H 0.5849 0.4102 0.0246 0.061 Uiso 1 1 calc R B . C51 C 0.5364(3) 0.38772(17) 0.11799(13) 0.0436(7) Uani 1 1 d . B . H51 H 0.4438 0.3814 0.1154 0.052 Uiso 1 1 calc R . . C52 C 0.8516(5) 0.4312(3) 0.00489(19) 0.0796(12) Uani 1 1 d . . . H52 H 0.9360 0.4476 0.0164 0.096 Uiso 1 1 calc R B . C53 C 0.7894(6) 0.4965(3) -0.0435(2) 0.1077(18) Uani 1 1 d . B . H53A H 0.7069 0.4818 -0.0562 0.162 Uiso 1 1 calc R . . H53B H 0.8573 0.5042 -0.0798 0.162 Uiso 1 1 calc R . . H53C H 0.7641 0.5455 -0.0257 0.162 Uiso 1 1 calc R . . C54 C 0.8966(6) 0.3541(4) -0.0209(3) 0.119(2) Uani 1 1 d . B . H54A H 0.9406 0.3143 0.0108 0.178 Uiso 1 1 calc R . . H54B H 0.9624 0.3622 -0.0578 0.178 Uiso 1 1 calc R . . H54C H 0.8157 0.3359 -0.0321 0.178 Uiso 1 1 calc R . . C55 C 0.1413(5) 0.3397(3) 0.2207(2) 0.0545(11) Uani 0.84 1 d P B 1 H55A H 0.1153 0.3445 0.2647 0.082 Uiso 0.84 1 calc PR B 1 H55B H 0.0879 0.3033 0.2085 0.082 Uiso 0.84 1 calc PR B 1 H55C H 0.1220 0.3915 0.1953 0.082 Uiso 0.84 1 calc PR B 1 C62 C 0.9378(5) 0.6645(3) 0.3530(3) 0.0453(12) Uani 0.84 1 d P C 1 C63 C 1.0031(5) 0.6239(3) 0.4044(2) 0.0634(13) Uani 0.84 1 d P C 1 H63 H 1.0348 0.6530 0.4312 0.076 Uiso 0.84 1 calc PR C 1 C64 C 1.0236(6) 0.5407(4) 0.4177(3) 0.090(2) Uani 0.84 1 d P C 1 H64 H 1.0658 0.5151 0.4539 0.108 Uiso 0.84 1 calc PR C 1 C65 C 0.9834(6) 0.4963(3) 0.3792(4) 0.092(2) Uani 0.84 1 d P C 1 H65 H 1.0015 0.4404 0.3875 0.111 Uiso 0.84 1 calc PR C 1 C66 C 0.9170(5) 0.5335(3) 0.3286(4) 0.0900(19) Uani 0.84 1 d P C 1 H66 H 0.8879 0.5034 0.3018 0.108 Uiso 0.84 1 calc PR C 1 C67 C 0.8921(5) 0.6158(3) 0.3167(3) 0.0715(14) Uani 0.84 1 d P C 1 H67 H 0.8421 0.6404 0.2825 0.086 Uiso 0.84 1 calc PR C 1 C56 C 0.1873(10) 0.3729(5) 0.2110(6) 0.027(3) Uani 0.16 1 d PGU B 2 C57 C 0.1806(10) 0.4488(6) 0.1781(5) 0.039(4) Uani 0.16 1 d PGU B 2 H57 H 0.2536 0.4620 0.1476 0.046 Uiso 0.16 1 calc PR B 2 C58 C 0.0669(12) 0.5054(5) 0.1897(5) 0.045(4) Uani 0.16 1 d PGU B 2 H58 H 0.0623 0.5572 0.1672 0.054 Uiso 0.16 1 calc PR B 2 C59 C -0.0399(10) 0.4861(6) 0.2343(6) 0.046(4) Uani 0.16 1 d PGU B 2 H59 H -0.1176 0.5248 0.2423 0.055 Uiso 0.16 1 calc PR B 2 C60 C -0.0331(11) 0.4103(7) 0.2673(5) 0.045(4) Uani 0.16 1 d PGU B 2 H60 H -0.1062 0.3971 0.2977 0.054 Uiso 0.16 1 calc PR B 2 C61 C 0.0805(12) 0.3537(5) 0.2556(6) 0.043(4) Uani 0.16 1 d PGU B 2 H61 H 0.0851 0.3018 0.2781 0.051 Uiso 0.16 1 calc PR B 2 C62B C 0.957(3) 0.6678(10) 0.3626(18) 0.084(10) Uani 0.16 1 d PGU C 2 C63B C 1.088(2) 0.6296(14) 0.3747(17) 0.129(10) Uani 0.16 1 d PGU C 2 H63B H 1.1623 0.6590 0.3710 0.155 Uiso 0.16 1 calc PR C 2 C64B C 1.111(2) 0.5483(14) 0.3922(18) 0.140(11) Uani 0.16 1 d PGU C 2 H64B H 1.2013 0.5222 0.4005 0.168 Uiso 0.16 1 calc PR C 2 C65B C 1.003(3) 0.5053(10) 0.3977(18) 0.136(13) Uani 0.16 1 d PGU C 2 H65B H 1.0190 0.4498 0.4097 0.163 Uiso 0.16 1 calc PR C 2 C66B C 0.872(2) 0.5435(10) 0.3856(14) 0.092(8) Uani 0.16 1 d PGU C 2 H66B H 0.7976 0.5141 0.3893 0.111 Uiso 0.16 1 calc PR C 2 C67B C 0.848(2) 0.6248(10) 0.3681(14) 0.088(7) Uani 0.16 1 d PGU C 2 H67B H 0.7586 0.6509 0.3598 0.105 Uiso 0.16 1 calc PR C 2 C68 C 0.9569(3) 0.81034(18) 0.38327(13) 0.0397(7) Uani 1 1 d . C . C69 C 0.8736(3) 0.87544(18) 0.40373(13) 0.0419(7) Uani 1 1 d . . . H69 H 0.7844 0.8905 0.3897 0.050 Uiso 1 1 calc R C . C70 C 0.9128(3) 0.91974(19) 0.44345(14) 0.0467(7) Uani 1 1 d . C . H70 H 0.8511 0.9638 0.4557 0.056 Uiso 1 1 calc R . . C71 C 1.0410(3) 0.9000(2) 0.46516(14) 0.0489(8) Uani 1 1 d . . . H71 H 1.0682 0.9295 0.4929 0.059 Uiso 1 1 calc R C . C72 C 1.1292(3) 0.8364(2) 0.44578(15) 0.0548(9) Uani 1 1 d . C . H72 H 1.2181 0.8219 0.4602 0.066 Uiso 1 1 calc R . . C73 C 1.0886(3) 0.7933(2) 0.40515(15) 0.0514(8) Uani 1 1 d . . . H73 H 1.1522 0.7508 0.3916 0.062 Uiso 1 1 calc R C . C74 C 1.0093(3) 0.78436(16) 0.26625(13) 0.0382(6) Uani 1 1 d . C . C75 C 1.0189(5) 0.7444(2) 0.21647(19) 0.0753(12) Uani 1 1 d . . . H75 H 0.9661 0.7029 0.2197 0.090 Uiso 1 1 calc R C . C76 C 1.1022(6) 0.7620(3) 0.1619(2) 0.0999(17) Uani 1 1 d . C . H76 H 1.1068 0.7315 0.1294 0.120 Uiso 1 1 calc R . . C77 C 1.1772(5) 0.8216(3) 0.15373(18) 0.0781(12) Uani 1 1 d . . . H77 H 1.2310 0.8347 0.1155 0.094 Uiso 1 1 calc R C . C78 C 1.1737(4) 0.8618(3) 0.20098(16) 0.0658(10) Uani 1 1 d . C . H78 H 1.2278 0.9029 0.1968 0.079 Uiso 1 1 calc R . . C79 C 1.0911(4) 0.8437(2) 0.25637(15) 0.0543(8) Uani 1 1 d . . . H79 H 1.0908 0.8733 0.2890 0.065 Uiso 1 1 calc R C . C80 C 0.7483(3) 0.78583(16) 0.32436(14) 0.0384(6) Uani 1 1 d . C . C81 C 0.6513(3) 0.7686(2) 0.37483(15) 0.0513(8) Uani 1 1 d . . . H81 H 0.6843 0.7441 0.4134 0.062 Uiso 1 1 calc R C . C82 C 0.5097(3) 0.7851(2) 0.37188(18) 0.0567(9) Uani 1 1 d . C . H82 H 0.4481 0.7725 0.4077 0.068 Uiso 1 1 calc R . . C83 C 0.4591(3) 0.82014(18) 0.31617(19) 0.0569(9) Uani 1 1 d . . . H83 H 0.3625 0.8325 0.3133 0.068 Uiso 1 1 calc R C . C84 C 0.5501(4) 0.83669(19) 0.26536(19) 0.0581(9) Uani 1 1 d . C . H84 H 0.5164 0.8594 0.2266 0.070 Uiso 1 1 calc R . . C85 C 0.6920(3) 0.82068(17) 0.26958(15) 0.0458(7) Uani 1 1 d . . . H85 H 0.7526 0.8341 0.2336 0.055 Uiso 1 1 calc R C . C3S C 0.5410(8) 0.5586(3) 0.4559(2) 0.0970(18) Uani 1 1 d . . . H3S H 0.5691 0.5999 0.4254 0.116 Uiso 1 1 calc R . . C1S C 0.3651(6) 0.4875(4) 0.5082(3) 0.1051(19) Uani 1 1 d . . . H1S H 0.2714 0.4792 0.5140 0.126 Uiso 1 1 calc R . . C2S C 0.4070(8) 0.5465(4) 0.4632(3) 0.1080(19) Uani 1 1 d . . . H2S H 0.3426 0.5786 0.4373 0.130 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 Zn1 0.0477(2) 0.02895(17) 0.03166(18) -0.00392(13) -0.01148(14) -0.00608(14) P1 0.0639(5) 0.0249(4) 0.0293(4) -0.0029(3) 0.0056(3) -0.0053(3) O1 0.0436(11) 0.0268(9) 0.0281(9) -0.0044(7) 0.0005(8) -0.0067(8) N1 0.0533(15) 0.0269(11) 0.0269(11) -0.0042(9) -0.0018(10) -0.0078(10) C1 0.0420(16) 0.0259(13) 0.0326(14) -0.0006(11) -0.0010(12) -0.0070(11) B1 0.0344(18) 0.0394(18) 0.0401(18) 0.0002(14) 0.0007(14) -0.0039(14) P2 0.0478(4) 0.0316(4) 0.0302(4) -0.0037(3) -0.0098(3) -0.0107(3) N2 0.0501(15) 0.0314(12) 0.0311(12) -0.0019(9) -0.0089(10) -0.0132(10) C2 0.0547(18) 0.0272(14) 0.0327(15) -0.0004(11) 0.0008(13) -0.0076(13) C3 0.079(2) 0.0292(15) 0.0381(16) -0.0044(12) -0.0024(16) -0.0151(15) C4 0.072(2) 0.0370(16) 0.0412(17) 0.0032(13) -0.0005(16) -0.0237(16) C5 0.0514(18) 0.0416(16) 0.0334(15) 0.0018(12) 0.0023(13) -0.0140(14) C6 0.0393(16) 0.0323(14) 0.0305(14) -0.0005(11) -0.0036(12) -0.0035(12) C7 0.0361(15) 0.0343(14) 0.0284(14) -0.0009(11) -0.0077(11) -0.0012(12) C8 0.0430(17) 0.0445(17) 0.0290(14) -0.0021(12) -0.0026(12) -0.0012(13) C9 0.062(2) 0.0485(18) 0.0272(14) -0.0108(13) -0.0028(14) -0.0048(15) C10 0.065(2) 0.0390(16) 0.0343(15) -0.0124(13) -0.0075(14) -0.0056(15) C11 0.0463(17) 0.0341(15) 0.0292(14) -0.0040(11) -0.0090(12) -0.0052(12) C12 0.0390(15) 0.0326(14) 0.0251(13) -0.0051(11) -0.0072(11) -0.0014(12) C13 0.059(4) 0.027(2) 0.025(3) -0.0022(18) -0.002(2) -0.011(2) C14 0.073(4) 0.049(3) 0.038(3) -0.006(2) -0.006(3) -0.029(3) C15 0.116(6) 0.071(4) 0.046(3) -0.007(3) -0.013(4) -0.053(4) C16 0.160(8) 0.050(4) 0.049(4) -0.017(3) 0.014(5) -0.049(5) C17 0.132(7) 0.046(4) 0.058(5) -0.018(3) 0.014(5) -0.012(4) C18 0.089(5) 0.036(3) 0.040(3) -0.007(2) 0.013(3) 0.003(3) C13B 0.065(10) 0.033(7) 0.033(7) 0.002(5) -0.012(6) -0.012(6) C14B 0.073(11) 0.043(8) 0.039(9) -0.003(6) -0.009(9) -0.027(9) C15B 0.112(12) 0.053(9) 0.053(9) -0.018(7) -0.002(9) -0.055(9) C16B 0.135(16) 0.054(11) 0.055(14) -0.012(10) 0.021(13) -0.045(13) C17B 0.112(11) 0.040(8) 0.073(11) -0.019(7) 0.026(9) -0.021(8) C18B 0.087(10) 0.039(7) 0.062(9) -0.020(6) 0.016(8) 0.000(7) C19 0.061(2) 0.0464(18) 0.0360(16) 0.0015(14) 0.0111(15) 0.0094(16) C20 0.076(3) 0.077(3) 0.062(2) 0.021(2) 0.017(2) 0.031(2) C21 0.082(4) 0.155(5) 0.078(3) 0.050(3) 0.014(3) 0.056(4) C22 0.053(3) 0.181(6) 0.082(3) 0.022(4) -0.001(2) 0.034(3) C23 0.052(2) 0.118(4) 0.067(3) -0.006(2) 0.004(2) 0.003(2) C24 0.052(2) 0.062(2) 0.0447(18) -0.0046(16) 0.0018(15) 0.0045(17) C25 0.0576(19) 0.0265(14) 0.0281(14) -0.0053(11) -0.0026(13) -0.0123(13) C26 0.055(2) 0.066(2) 0.0356(16) -0.0045(15) -0.0063(15) -0.0136(17) C27 0.068(2) 0.075(2) 0.0394(18) -0.0021(17) -0.0142(17) -0.0087(19) C28 0.079(2) 0.0462(18) 0.0323(16) -0.0084(13) -0.0040(16) -0.0207(17) C29 0.072(2) 0.0381(16) 0.0326(16) -0.0073(13) 0.0047(15) -0.0101(16) C30 0.068(2) 0.0327(15) 0.0343(15) -0.0079(12) -0.0020(15) -0.0055(14) C31 0.097(3) 0.060(2) 0.0317(17) -0.0036(15) -0.0094(18) -0.016(2) C32 0.158(5) 0.071(3) 0.042(2) 0.0062(19) -0.013(2) -0.039(3) C33 0.124(5) 0.230(7) 0.039(2) 0.007(3) -0.022(3) -0.070(5) C34 0.0527(19) 0.0450(17) 0.0365(16) 0.0063(13) -0.0142(14) -0.0173(15) C35 0.080(3) 0.059(2) 0.0469(19) 0.0049(16) -0.0277(18) -0.0298(19) C36 0.102(3) 0.095(3) 0.057(2) 0.022(2) -0.048(2) -0.051(3) C37 0.057(3) 0.098(3) 0.086(3) 0.040(3) -0.036(2) -0.022(2) C38 0.058(2) 0.089(3) 0.071(3) 0.016(2) -0.021(2) -0.003(2) C39 0.054(2) 0.064(2) 0.051(2) 0.0036(17) -0.0114(16) -0.0065(17) C40 0.061(2) 0.0324(15) 0.0326(15) -0.0066(12) -0.0075(13) -0.0123(14) C41 0.065(2) 0.0446(17) 0.0340(15) -0.0043(13) -0.0078(14) -0.0180(15) C42 0.095(3) 0.0436(19) 0.0408(18) -0.0080(14) -0.0012(18) -0.0328(19) C43 0.092(3) 0.0380(18) 0.061(2) -0.0098(16) 0.000(2) -0.0063(19) C44 0.067(3) 0.051(2) 0.091(3) -0.024(2) -0.006(2) 0.0044(19) C45 0.057(2) 0.0427(18) 0.070(2) -0.0111(16) -0.0099(18) -0.0079(16) C46 0.0530(18) 0.0280(14) 0.0368(15) -0.0032(11) -0.0080(13) -0.0114(13) C47 0.059(2) 0.064(2) 0.0412(18) 0.0026(15) -0.0137(15) -0.0213(17) C48 0.055(2) 0.078(3) 0.058(2) 0.0044(19) -0.0096(17) -0.0264(19) C49 0.066(2) 0.058(2) 0.0436(18) -0.0002(15) -0.0019(16) -0.0213(18) C50 0.077(2) 0.0452(18) 0.0350(16) -0.0011(13) -0.0097(16) -0.0241(17) C51 0.060(2) 0.0393(16) 0.0357(16) -0.0016(12) -0.0097(14) -0.0196(14) C52 0.079(3) 0.103(3) 0.058(2) 0.000(2) 0.001(2) -0.034(3) C53 0.113(4) 0.122(4) 0.073(3) 0.032(3) 0.008(3) -0.034(3) C54 0.091(4) 0.153(6) 0.104(4) -0.036(4) 0.040(3) -0.016(4) C55 0.047(3) 0.062(3) 0.054(3) -0.011(2) -0.013(2) -0.002(2) C62 0.025(2) 0.039(2) 0.063(3) 0.009(2) 0.005(2) -0.0039(18) C63 0.049(3) 0.055(3) 0.066(3) 0.018(2) 0.017(2) 0.008(2) C64 0.057(3) 0.074(4) 0.103(5) 0.044(4) 0.016(3) 0.013(3) C65 0.047(3) 0.044(3) 0.173(7) 0.016(4) 0.006(4) -0.016(2) C66 0.058(3) 0.043(3) 0.169(6) -0.003(3) -0.018(4) -0.013(2) C67 0.058(3) 0.044(2) 0.115(4) -0.002(3) -0.021(3) -0.016(2) C56 0.035(8) 0.016(6) 0.034(9) 0.003(6) -0.021(6) -0.007(6) C57 0.046(9) 0.018(7) 0.044(9) 0.000(6) 0.003(7) 0.008(6) C58 0.055(10) 0.025(7) 0.043(9) 0.010(7) 0.004(7) 0.009(6) C59 0.030(8) 0.035(7) 0.065(11) -0.001(7) 0.000(7) 0.009(7) C60 0.044(9) 0.036(8) 0.050(10) 0.000(7) 0.009(8) -0.007(7) C61 0.038(9) 0.042(9) 0.042(10) 0.012(8) -0.019(7) 0.006(6) C62B 0.056(16) 0.081(15) 0.13(3) -0.032(18) -0.018(18) -0.023(11) C63B 0.095(15) 0.076(14) 0.22(3) -0.02(2) -0.06(2) 0.005(14) C64B 0.132(19) 0.073(14) 0.23(3) -0.04(2) -0.06(2) -0.006(15) C65B 0.11(2) 0.080(18) 0.20(3) 0.02(2) -0.03(3) -0.004(13) C66B 0.108(16) 0.044(10) 0.13(2) -0.027(13) -0.014(17) 0.003(11) C67B 0.094(15) 0.048(10) 0.14(2) -0.018(14) -0.048(17) -0.021(11) C68 0.0338(15) 0.0488(17) 0.0316(15) 0.0059(12) 0.0016(12) -0.0076(13) C69 0.0380(16) 0.0486(17) 0.0367(16) 0.0046(13) -0.0081(13) -0.0076(13) C70 0.0503(19) 0.0476(18) 0.0400(17) 0.0022(14) -0.0032(14) -0.0113(15) C71 0.054(2) 0.061(2) 0.0346(16) 0.0051(14) -0.0050(14) -0.0276(17) C72 0.0385(18) 0.084(3) 0.0406(18) 0.0045(17) -0.0068(14) -0.0170(17) C73 0.0365(17) 0.067(2) 0.0439(18) 0.0006(16) -0.0005(14) -0.0016(15) C74 0.0347(15) 0.0338(15) 0.0445(16) -0.0086(12) 0.0010(13) -0.0020(12) C75 0.105(3) 0.060(2) 0.069(3) -0.028(2) 0.013(2) -0.035(2) C76 0.143(5) 0.099(4) 0.065(3) -0.051(3) 0.032(3) -0.031(3) C77 0.085(3) 0.095(3) 0.051(2) -0.018(2) 0.026(2) -0.023(3) C78 0.070(2) 0.088(3) 0.0429(19) -0.0032(18) 0.0034(17) -0.035(2) C79 0.063(2) 0.064(2) 0.0407(17) -0.0089(15) 0.0032(15) -0.0275(18) C80 0.0355(16) 0.0313(14) 0.0473(17) -0.0066(12) -0.0016(13) -0.0030(12) C81 0.0378(18) 0.068(2) 0.0464(18) -0.0086(16) -0.0007(14) -0.0074(15) C82 0.0397(19) 0.056(2) 0.074(2) -0.0185(18) 0.0094(17) -0.0103(16) C83 0.0359(18) 0.0341(17) 0.101(3) -0.0131(18) -0.0133(19) 0.0017(14) C84 0.053(2) 0.0406(18) 0.079(3) 0.0084(17) -0.0276(19) -0.0045(15) C85 0.0454(18) 0.0373(16) 0.0530(19) 0.0005(14) -0.0063(15) -0.0076(13) C3S 0.176(6) 0.092(3) 0.044(2) -0.019(2) -0.010(3) -0.071(4) C1S 0.128(5) 0.148(5) 0.064(3) -0.051(3) -0.002(3) -0.060(4) C2S 0.157(6) 0.111(4) 0.071(3) -0.041(3) -0.039(4) -0.015(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 C56 1.840(7) . ? Zn1 C55 2.001(5) . ? Zn1 N1 2.044(2) . ? Zn1 N2 2.050(2) . ? Zn1 O1 2.284(2) . ? P1 N1 1.599(2) . ? P1 C13B 1.724(6) . ? P1 C19 1.786(3) . ? P1 C2 1.809(3) . ? P1 C13 1.833(6) . ? O1 C1 1.381(3) . ? O1 C12 1.395(3) . ? N1 C25 1.442(3) . ? C1 C2 1.384(4) . ? C1 C6 1.389(4) . ? B1 C68 1.642(5) . ? B1 C80 1.646(4) . ? B1 C74 1.653(4) . ? B1 C62B 1.661(18) . ? B1 C62 1.662(5) . ? P2 N2 1.608(2) . ? P2 C40 1.793(3) . ? P2 C11 1.797(3) . ? P2 C34 1.802(3) . ? N2 C46 1.424(4) . ? C2 C3 1.404(4) . ? C3 C4 1.385(4) . ? C3 H3 0.9500 . ? C4 C5 1.381(4) . ? C4 H4 0.9500 . ? C5 C6 1.392(4) . ? C5 H5 0.9500 . ? C6 C7 1.465(4) . ? C7 C12 1.383(4) . ? C7 C8 1.405(4) . ? C8 C9 1.382(4) . ? C8 H8 0.9500 . ? C9 C10 1.384(4) . ? C9 H9 0.9500 . ? C10 C11 1.406(4) . ? C10 H10 0.9500 . ? C11 C12 1.380(4) . ? C13 C18 1.376(7) . ? C13 C14 1.409(8) . ? C14 C15 1.393(8) . ? C14 H14 0.9500 . ? C15 C16 1.361(10) . ? C15 H15 0.9500 . ? C16 C17 1.384(11) . ? C16 H16 0.9500 . ? C17 C18 1.412(10) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C13B C14B 1.3900 . ? C13B C18B 1.3900 . ? C14B C15B 1.3900 . ? C14B H14B 0.9500 . ? C15B C16B 1.3900 . ? C15B H15B 0.9500 . ? C16B C17B 1.3900 . ? C16B H16B 0.9500 . ? C17B C18B 1.3900 . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? C19 C24 1.393(5) . ? C19 C20 1.4070 . ? C20 C21 1.357(6) . ? C20 H20 0.9500 . ? C21 C22 1.399(8) . ? C21 H21 0.9500 . ? C22 C23 1.394(7) . ? C22 H22 0.9500 . ? C23 C24 1.380(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.367(4) . ? C25 C30 1.398(4) . ? C26 C27 1.404(5) . ? C26 H26 0.9500 . ? C27 C28 1.380(5) . ? C27 H27 0.9500 . ? C28 C29 1.372(5) . ? C28 C31 1.529(4) . ? C29 C30 1.390(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C33 1.473(6) . ? C31 C32 1.513(5) . ? C31 H31 1.0000 . ? 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 C35 1.392(4) . ? C34 C39 1.392(5) . ? C35 C36 1.389(5) . ? C35 H35 0.9500 . ? C36 C37 1.383(7) . ? C36 H36 0.9500 . ? C37 C38 1.370(6) . ? C37 H37 0.9500 . ? C38 C39 1.385(5) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.387(4) . ? C40 C45 1.406(5) . ? C41 C42 1.405(5) . ? C41 H41 0.9500 . ? C42 C43 1.380(5) . ? C42 H42 0.9500 . ? C43 C44 1.378(5) . ? C43 H43 0.9500 . ? C44 C45 1.372(5) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C51 1.391(4) . ? C46 C47 1.392(4) . ? C47 C48 1.392(5) . ? C47 H47 0.9500 . ? C48 C49 1.382(5) . ? C48 H48 0.9500 . ? C49 C50 1.372(5) . ? C49 C52 1.532(5) . ? C50 C51 1.390(4) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C54 1.521(7) . ? C52 C53 1.521(6) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C62 C63 1.393(7) . ? C62 C67 1.417(8) . ? C63 C64 1.415(7) . ? C63 H63 0.9500 . ? C64 C65 1.370(10) . ? C64 H64 0.9500 . ? C65 C66 1.369(10) . ? C65 H65 0.9500 . ? C66 C67 1.399(6) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C56 C57 1.3900 . ? C56 C61 1.3900 . ? C57 C58 1.3900 . ? C57 H57 0.9500 . ? C58 C59 1.3900 . ? C58 H58 0.9500 . ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 C61 1.3900 . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? C62B C63B 1.3900 . ? C62B C67B 1.3900 . ? C63B C64B 1.3900 . ? C63B H63B 0.9500 . ? C64B C65B 1.3900 . ? C64B H64B 0.9500 . ? C65B C66B 1.3900 . ? C65B H65B 0.9500 . ? C66B C67B 1.3900 . ? C66B H66B 0.9500 . ? C67B H67B 0.9500 . ? C68 C69 1.388(4) . ? C68 C73 1.410(4) . ? C69 C70 1.385(4) . ? C69 H69 0.9500 . ? C70 C71 1.378(5) . ? C70 H70 0.9500 . ? C71 C72 1.380(5) . ? C71 H71 0.9500 . ? C72 C73 1.392(5) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C75 1.376(5) . ? C74 C79 1.391(4) . ? C75 C76 1.385(6) . ? C75 H75 0.9500 . ? C76 C77 1.351(6) . ? C76 H76 0.9500 . ? C77 C78 1.339(5) . ? C77 H77 0.9500 . ? C78 C79 1.396(5) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C80 C85 1.388(4) . ? C80 C81 1.397(4) . ? C81 C82 1.387(5) . ? C81 H81 0.9500 . ? C82 C83 1.382(5) . ? C82 H82 0.9500 . ? C83 C84 1.364(5) . ? C83 H83 0.9500 . ? C84 C85 1.393(5) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C3S C1S 1.357(8) 2_666 ? C3S C2S 1.361(8) . ? C3S H3S 0.9500 . ? C1S C3S 1.357(8) 2_666 ? C1S C2S 1.379(8) . ? C1S H1S 0.9500 . ? C2S H2S 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 C56 Zn1 C55 23.0(3) . . ? C56 Zn1 N1 136.9(4) . . ? C55 Zn1 N1 122.43(15) . . ? C56 Zn1 N2 105.1(4) . . ? C55 Zn1 N2 124.56(16) . . ? N1 Zn1 N2 112.51(10) . . ? C56 Zn1 O1 120.1(4) . . ? C55 Zn1 O1 108.02(15) . . ? N1 Zn1 O1 87.17(9) . . ? N2 Zn1 O1 80.16(8) . . ? N1 P1 C13B 120.8(2) . . ? N1 P1 C19 113.57(13) . . ? C13B P1 C19 93.18(19) . . ? N1 P1 C2 108.88(13) . . ? C13B P1 C2 112.7(2) . . ? C19 P1 C2 106.11(14) . . ? N1 P1 C13 109.46(19) . . ? C13B P1 C13 19.0(2) . . ? C19 P1 C13 112.1(2) . . ? C2 P1 C13 106.3(2) . . ? C1 O1 C12 105.3(2) . . ? C1 O1 Zn1 114.96(15) . . ? C12 O1 Zn1 107.41(15) . . ? C25 N1 P1 120.87(18) . . ? C25 N1 Zn1 113.74(17) . . ? P1 N1 Zn1 125.36(13) . . ? O1 C1 C2 121.5(2) . . ? O1 C1 C6 112.2(2) . . ? C2 C1 C6 126.3(3) . . ? C68 B1 C80 110.0(2) . . ? C68 B1 C74 107.2(2) . . ? C80 B1 C74 111.4(2) . . ? C68 B1 C62B 103.8(12) . . ? C80 B1 C62B 112.7(8) . . ? C74 B1 C62B 111.3(13) . . ? C68 B1 C62 114.3(3) . . ? C80 B1 C62 104.7(3) . . ? C74 B1 C62 109.2(3) . . ? C62B B1 C62 11.0(11) . . ? N2 P2 C40 112.82(13) . . ? N2 P2 C11 108.41(13) . . ? C40 P2 C11 108.08(14) . . ? N2 P2 C34 115.21(14) . . ? C40 P2 C34 111.01(14) . . ? C11 P2 C34 100.33(14) . . ? C46 N2 P2 122.85(19) . . ? C46 N2 Zn1 112.98(17) . . ? P2 N2 Zn1 122.74(14) . . ? C1 C2 C3 114.4(3) . . ? C1 C2 P1 119.4(2) . . ? C3 C2 P1 126.2(2) . . ? C4 C3 C2 120.8(3) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C5 C4 C3 122.8(3) . . ? C5 C4 H4 118.6 . . ? C3 C4 H4 118.6 . . ? C4 C5 C6 118.3(3) . . ? C4 C5 H5 120.9 . . ? C6 C5 H5 120.9 . . ? C1 C6 C5 117.4(3) . . ? C1 C6 C7 105.2(2) . . ? C5 C6 C7 137.4(3) . . ? C12 C7 C8 118.1(3) . . ? C12 C7 C6 105.9(2) . . ? C8 C7 C6 136.0(3) . . ? C9 C8 C7 117.6(3) . . ? C9 C8 H8 121.2 . . ? C7 C8 H8 121.2 . . ? C8 C9 C10 122.2(3) . . ? C8 C9 H9 118.9 . . ? C10 C9 H9 118.9 . . ? C9 C10 C11 121.8(3) . . ? C9 C10 H10 119.1 . . ? C11 C10 H10 119.1 . . ? C12 C11 C10 114.0(3) . . ? C12 C11 P2 122.0(2) . . ? C10 C11 P2 123.2(2) . . ? C11 C12 C7 126.1(2) . . ? C11 C12 O1 122.4(2) . . ? C7 C12 O1 111.5(2) . . ? C18 C13 C14 120.0(5) . . ? C18 C13 P1 120.8(5) . . ? C14 C13 P1 119.1(4) . . ? C15 C14 C13 120.3(6) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 118.4(7) . . ? C16 C15 H15 120.8 . . ? C14 C15 H15 120.8 . . ? C15 C16 C17 123.3(7) . . ? C15 C16 H16 118.4 . . ? C17 C16 H16 118.4 . . ? C16 C17 C18 118.2(7) . . ? C16 C17 H17 120.9 . . ? C18 C17 H17 120.9 . . ? C13 C18 C17 119.8(7) . . ? C13 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C14B C13B C18B 120.0 . . ? C14B C13B P1 105.46(10) . . ? C18B C13B P1 134.49(11) . . ? C13B C14B C15B 120.0 . . ? C13B C14B H14B 120.0 . . ? C15B C14B H14B 120.0 . . ? C16B C15B C14B 120.0 . . ? C16B C15B H15B 120.0 . . ? C14B C15B H15B 120.0 . . ? C15B C16B C17B 120.0 . . ? C15B C16B H16B 120.0 . . ? C17B C16B H16B 120.0 . . ? C18B C17B C16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C16B C17B H17B 120.0 . . ? C17B C18B C13B 120.0 . . ? C17B C18B H18B 120.0 . . ? C13B C18B H18B 120.0 . . ? C24 C19 C20 119.5(3) . . ? C24 C19 P1 120.0(2) . . ? C20 C19 P1 120.5(2) . . ? C21 C20 C19 119.3(4) . . ? C21 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C20 C21 C22 121.4(4) . . ? C20 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? C23 C22 C21 119.8(5) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C24 C23 C22 118.9(5) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C23 C24 C19 121.2(4) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? C26 C25 C30 118.4(3) . . ? C26 C25 N1 119.2(3) . . ? C30 C25 N1 122.3(3) . . ? C25 C26 C27 120.4(3) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C28 C27 C26 121.7(3) . . ? C28 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? C29 C28 C27 117.4(3) . . ? C29 C28 C31 119.6(3) . . ? C27 C28 C31 122.9(3) . . ? C28 C29 C30 121.9(3) . . ? C28 C29 H29 119.1 . . ? C30 C29 H29 119.1 . . ? C29 C30 C25 120.3(3) . . ? C29 C30 H30 119.9 . . ? C25 C30 H30 119.9 . . ? C33 C31 C32 113.5(4) . . ? C33 C31 C28 113.6(3) . . ? C32 C31 C28 109.9(3) . . ? C33 C31 H31 106.5 . . ? C32 C31 H31 106.5 . . ? C28 C31 H31 106.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C39 119.6(3) . . ? C35 C34 P2 121.5(3) . . ? C39 C34 P2 118.1(2) . . ? C36 C35 C34 118.8(4) . . ? C36 C35 H35 120.6 . . ? C34 C35 H35 120.6 . . ? C37 C36 C35 120.8(4) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C38 C37 C36 120.6(4) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 119.1(4) . . ? C37 C38 H38 120.4 . . ? C39 C38 H38 120.4 . . ? C38 C39 C34 121.0(4) . . ? C38 C39 H39 119.5 . . ? C34 C39 H39 119.5 . . ? C41 C40 C45 119.9(3) . . ? C41 C40 P2 123.5(3) . . ? C45 C40 P2 116.3(2) . . ? C40 C41 C42 119.0(3) . . ? C40 C41 H41 120.5 . . ? C42 C41 H41 120.5 . . ? C43 C42 C41 120.0(3) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120.9(3) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C45 C44 C43 119.8(4) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C44 C45 C40 120.4(3) . . ? C44 C45 H45 119.8 . . ? C40 C45 H45 119.8 . . ? C51 C46 C47 116.6(3) . . ? C51 C46 N2 118.5(3) . . ? C47 C46 N2 124.9(3) . . ? C46 C47 C48 120.6(3) . . ? C46 C47 H47 119.7 . . ? C48 C47 H47 119.7 . . ? C49 C48 C47 122.4(3) . . ? C49 C48 H48 118.8 . . ? C47 C48 H48 118.8 . . ? C50 C49 C48 116.9(3) . . ? C50 C49 C52 122.1(3) . . ? C48 C49 C52 121.0(3) . . ? C49 C50 C51 121.6(3) . . ? C49 C50 H50 119.2 . . ? C51 C50 H50 119.2 . . ? C50 C51 C46 121.8(3) . . ? C50 C51 H51 119.1 . . ? C46 C51 H51 119.1 . . ? C54 C52 C53 111.8(4) . . ? C54 C52 C49 109.4(4) . . ? C53 C52 C49 113.0(4) . . ? C54 C52 H52 107.5 . . ? C53 C52 H52 107.5 . . ? C49 C52 H52 107.5 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Zn1 C55 H55A 109.5 . . ? Zn1 C55 H55B 109.5 . . ? Zn1 C55 H55C 109.5 . . ? C63 C62 C67 114.7(4) . . ? C63 C62 B1 125.1(5) . . ? C67 C62 B1 120.2(4) . . ? C62 C63 C64 121.8(6) . . ? C62 C63 H63 119.1 . . ? C64 C63 H63 119.1 . . ? C65 C64 C63 121.0(6) . . ? C65 C64 H64 119.5 . . ? C63 C64 H64 119.5 . . ? C66 C65 C64 119.3(5) . . ? C66 C65 H65 120.4 . . ? C64 C65 H65 120.4 . . ? C65 C66 C67 119.7(6) . . ? C65 C66 H66 120.1 . . ? C67 C66 H66 120.1 . . ? C66 C67 C62 123.3(5) . . ? C66 C67 H67 118.3 . . ? C62 C67 H67 118.3 . . ? C57 C56 C61 120.0 . . ? C57 C56 Zn1 123.4(6) . . ? C61 C56 Zn1 115.9(6) . . ? C56 C57 C58 120.0 . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C59 120.0 . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C60 C59 C58 120.0 . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C61 C60 C59 120.0 . . ? C61 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C60 C61 C56 120.0 . . ? C60 C61 H61 120.0 . . ? C56 C61 H61 120.0 . . ? C63B C62B C67B 120.0 . . ? C63B C62B B1 126.5(14) . . ? C67B C62B B1 113.0(13) . . ? C62B C63B C64B 120.0 . . ? C62B C63B H63B 120.0 . . ? C64B C63B H63B 120.0 . . ? C65B C64B C63B 120.0 . . ? C65B C64B H64B 120.0 . . ? C63B C64B H64B 120.0 . . ? C64B C65B C66B 120.0 . . ? C64B C65B H65B 120.0 . . ? C66B C65B H65B 120.0 . . ? C65B C66B C67B 120.0 . . ? C65B C66B H66B 120.0 . . ? C67B C66B H66B 120.0 . . ? C66B C67B C62B 120.0 . . ? C66B C67B H67B 120.0 . . ? C62B C67B H67B 120.0 . . ? C69 C68 C73 114.2(3) . . ? C69 C68 B1 123.7(3) . . ? C73 C68 B1 121.8(3) . . ? C70 C69 C68 123.9(3) . . ? C70 C69 H69 118.0 . . ? C68 C69 H69 118.0 . . ? C71 C70 C69 120.1(3) . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C70 C71 C72 118.7(3) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? C71 C72 C73 120.3(3) . . ? C71 C72 H72 119.8 . . ? C73 C72 H72 119.8 . . ? C72 C73 C68 122.7(3) . . ? C72 C73 H73 118.6 . . ? C68 C73 H73 118.6 . . ? C75 C74 C79 113.5(3) . . ? C75 C74 B1 123.2(3) . . ? C79 C74 B1 123.2(3) . . ? C74 C75 C76 123.0(4) . . ? C74 C75 H75 118.5 . . ? C76 C75 H75 118.5 . . ? C77 C76 C75 121.4(4) . . ? C77 C76 H76 119.3 . . ? C75 C76 H76 119.3 . . ? C78 C77 C76 118.3(4) . . ? C78 C77 H77 120.8 . . ? C76 C77 H77 120.8 . . ? C77 C78 C79 120.4(4) . . ? C77 C78 H78 119.8 . . ? C79 C78 H78 119.8 . . ? C74 C79 C78 123.3(3) . . ? C74 C79 H79 118.3 . . ? C78 C79 H79 118.3 . . ? C85 C80 C81 114.6(3) . . ? C85 C80 B1 125.5(3) . . ? C81 C80 B1 119.8(3) . . ? C82 C81 C80 123.8(3) . . ? C82 C81 H81 118.1 . . ? C80 C81 H81 118.1 . . ? C83 C82 C81 119.2(3) . . ? C83 C82 H82 120.4 . . ? C81 C82 H82 120.4 . . ? C84 C83 C82 119.0(3) . . ? C84 C83 H83 120.5 . . ? C82 C83 H83 120.5 . . ? C83 C84 C85 120.8(3) . . ? C83 C84 H84 119.6 . . ? C85 C84 H84 119.6 . . ? C80 C85 C84 122.5(3) . . ? C80 C85 H85 118.7 . . ? C84 C85 H85 118.7 . . ? C1S C3S C2S 120.9(5) 2_666 . ? C1S C3S H3S 119.6 2_666 . ? C2S C3S H3S 119.6 . . ? C3S C1S C2S 119.3(5) 2_666 . ? C3S C1S H1S 120.4 2_666 . ? C2S C1S H1S 120.4 . . ? C3S C2S C1S 119.8(6) . . ? C3S C2S H2S 120.1 . . ? C1S C2S H2S 120.1 . . ? 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 C56 Zn1 O1 C1 90.1(5) . . . . ? C55 Zn1 O1 C1 68.5(2) . . . . ? N1 Zn1 O1 C1 -54.73(18) . . . . ? N2 Zn1 O1 C1 -168.16(18) . . . . ? C56 Zn1 O1 C12 -26.7(5) . . . . ? C55 Zn1 O1 C12 -48.2(2) . . . . ? N1 Zn1 O1 C12 -171.49(17) . . . . ? N2 Zn1 O1 C12 75.08(17) . . . . ? C13B P1 N1 C25 -11.9(3) . . . . ? C19 P1 N1 C25 97.4(2) . . . . ? C2 P1 N1 C25 -144.6(2) . . . . ? C13 P1 N1 C25 -28.8(3) . . . . ? C13B P1 N1 Zn1 170.0(2) . . . . ? C19 P1 N1 Zn1 -80.72(19) . . . . ? C2 P1 N1 Zn1 37.3(2) . . . . ? C13 P1 N1 Zn1 153.1(2) . . . . ? C56 Zn1 N1 C25 52.3(6) . . . . ? C55 Zn1 N1 C25 75.7(3) . . . . ? N2 Zn1 N1 C25 -96.5(2) . . . . ? O1 Zn1 N1 C25 -174.65(19) . . . . ? C56 Zn1 N1 P1 -129.5(5) . . . . ? C55 Zn1 N1 P1 -106.0(2) . . . . ? N2 Zn1 N1 P1 81.70(18) . . . . ? O1 Zn1 N1 P1 3.57(16) . . . . ? C12 O1 C1 C2 176.0(3) . . . . ? Zn1 O1 C1 C2 58.0(3) . . . . ? C12 O1 C1 C6 -2.1(3) . . . . ? Zn1 O1 C1 C6 -120.1(2) . . . . ? C40 P2 N2 C46 60.0(3) . . . . ? C11 P2 N2 C46 179.7(2) . . . . ? C34 P2 N2 C46 -68.9(3) . . . . ? C40 P2 N2 Zn1 -105.38(17) . . . . ? C11 P2 N2 Zn1 14.29(19) . . . . ? C34 P2 N2 Zn1 125.73(16) . . . . ? C56 Zn1 N2 C46 -101.3(4) . . . . ? C55 Zn1 N2 C46 -114.9(2) . . . . ? N1 Zn1 N2 C46 57.2(2) . . . . ? O1 Zn1 N2 C46 139.95(19) . . . . ? C56 Zn1 N2 P2 65.4(4) . . . . ? C55 Zn1 N2 P2 51.9(2) . . . . ? N1 Zn1 N2 P2 -136.08(14) . . . . ? O1 Zn1 N2 P2 -53.33(14) . . . . ? O1 C1 C2 C3 -179.9(3) . . . . ? C6 C1 C2 C3 -2.0(4) . . . . ? O1 C1 C2 P1 -1.4(4) . . . . ? C6 C1 C2 P1 176.5(2) . . . . ? N1 P1 C2 C1 -49.9(3) . . . . ? C13B P1 C2 C1 173.2(3) . . . . ? C19 P1 C2 C1 72.7(3) . . . . ? C13 P1 C2 C1 -167.8(3) . . . . ? N1 P1 C2 C3 128.3(3) . . . . ? C13B P1 C2 C3 -8.5(4) . . . . ? C19 P1 C2 C3 -109.1(3) . . . . ? C13 P1 C2 C3 10.5(4) . . . . ? C1 C2 C3 C4 0.4(5) . . . . ? P1 C2 C3 C4 -177.9(3) . . . . ? C2 C3 C4 C5 1.0(5) . . . . ? C3 C4 C5 C6 -1.0(5) . . . . ? O1 C1 C6 C5 -179.9(2) . . . . ? C2 C1 C6 C5 2.1(4) . . . . ? O1 C1 C6 C7 0.9(3) . . . . ? C2 C1 C6 C7 -177.1(3) . . . . ? C4 C5 C6 C1 -0.4(4) . . . . ? C4 C5 C6 C7 178.4(3) . . . . ? C1 C6 C7 C12 0.7(3) . . . . ? C5 C6 C7 C12 -178.2(3) . . . . ? C1 C6 C7 C8 -179.9(3) . . . . ? C5 C6 C7 C8 1.1(6) . . . . ? C12 C7 C8 C9 2.8(4) . . . . ? C6 C7 C8 C9 -176.5(3) . . . . ? C7 C8 C9 C10 -1.0(5) . . . . ? C8 C9 C10 C11 -0.6(5) . . . . ? C9 C10 C11 C12 0.3(4) . . . . ? C9 C10 C11 P2 -169.7(2) . . . . ? N2 P2 C11 C12 35.2(3) . . . . ? C40 P2 C11 C12 157.8(2) . . . . ? C34 P2 C11 C12 -85.9(3) . . . . ? N2 P2 C11 C10 -155.6(2) . . . . ? C40 P2 C11 C10 -33.0(3) . . . . ? C34 P2 C11 C10 83.3(3) . . . . ? C10 C11 C12 C7 1.8(4) . . . . ? P2 C11 C12 C7 171.9(2) . . . . ? C10 C11 C12 O1 179.8(2) . . . . ? P2 C11 C12 O1 -10.1(4) . . . . ? C8 C7 C12 C11 -3.4(4) . . . . ? C6 C7 C12 C11 176.1(3) . . . . ? C8 C7 C12 O1 178.4(2) . . . . ? C6 C7 C12 O1 -2.1(3) . . . . ? C1 O1 C12 C11 -175.6(2) . . . . ? Zn1 O1 C12 C11 -52.7(3) . . . . ? C1 O1 C12 C7 2.6(3) . . . . ? Zn1 O1 C12 C7 125.57(19) . . . . ? N1 P1 C13 C18 129.9(4) . . . . ? C13B P1 C13 C18 -0.1(8) . . . . ? C19 P1 C13 C18 2.9(5) . . . . ? C2 P1 C13 C18 -112.7(4) . . . . ? N1 P1 C13 C14 -47.6(6) . . . . ? C13B P1 C13 C14 -177.5(11) . . . . ? C19 P1 C13 C14 -174.6(5) . . . . ? C2 P1 C13 C14 69.9(5) . . . . ? C18 C13 C14 C15 -0.7(9) . . . . ? P1 C13 C14 C15 176.8(4) . . . . ? C13 C14 C15 C16 1.0(10) . . . . ? C14 C15 C16 C17 -0.6(14) . . . . ? C15 C16 C17 C18 -0.1(17) . . . . ? C14 C13 C18 C17 0.0(9) . . . . ? P1 C13 C18 C17 -177.4(6) . . . . ? C16 C17 C18 C13 0.4(13) . . . . ? N1 P1 C13B C14B -57.36(17) . . . . ? C19 P1 C13B C14B -177.32(16) . . . . ? C2 P1 C13B C14B 73.75(17) . . . . ? C13 P1 C13B C14B -0.1(10) . . . . ? N1 P1 C13B C18B 119.9(3) . . . . ? C19 P1 C13B C18B -0.1(4) . . . . ? C2 P1 C13B C18B -109.0(4) . . . . ? C13 P1 C13B C18B 177.2(11) . . . . ? C18B C13B C14B C15B 0.0 . . . . ? P1 C13B C14B C15B 177.7(2) . . . . ? C13B C14B C15B C16B 0.0 . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C17B C18B C13B 0.0 . . . . ? C14B C13B C18B C17B 0.0 . . . . ? P1 C13B C18B C17B -177.0(3) . . . . ? N1 P1 C19 C24 -14.1(3) . . . . ? C13B P1 C19 C24 111.6(3) . . . . ? C2 P1 C19 C24 -133.7(2) . . . . ? C13 P1 C19 C24 110.6(3) . . . . ? N1 P1 C19 C20 168.3(2) . . . . ? C13B P1 C19 C20 -66.0(3) . . . . ? C2 P1 C19 C20 48.7(2) . . . . ? C13 P1 C19 C20 -66.9(3) . . . . ? C24 C19 C20 C21 -1.3(5) . . . . ? P1 C19 C20 C21 176.3(4) . . . . ? C19 C20 C21 C22 0.4(8) . . . . ? C20 C21 C22 C23 0.3(9) . . . . ? C21 C22 C23 C24 -0.1(8) . . . . ? C22 C23 C24 C19 -0.8(6) . . . . ? C20 C19 C24 C23 1.5(5) . . . . ? P1 C19 C24 C23 -176.1(3) . . . . ? P1 N1 C25 C26 130.1(3) . . . . ? Zn1 N1 C25 C26 -51.6(3) . . . . ? P1 N1 C25 C30 -53.9(3) . . . . ? Zn1 N1 C25 C30 124.4(2) . . . . ? C30 C25 C26 C27 -1.0(5) . . . . ? N1 C25 C26 C27 175.2(3) . . . . ? C25 C26 C27 C28 -0.1(5) . . . . ? C26 C27 C28 C29 0.7(5) . . . . ? C26 C27 C28 C31 -176.2(3) . . . . ? C27 C28 C29 C30 -0.3(5) . . . . ? C31 C28 C29 C30 176.7(3) . . . . ? C28 C29 C30 C25 -0.8(5) . . . . ? C26 C25 C30 C29 1.4(4) . . . . ? N1 C25 C30 C29 -174.7(3) . . . . ? C29 C28 C31 C33 151.5(4) . . . . ? C27 C28 C31 C33 -31.6(6) . . . . ? C29 C28 C31 C32 -80.2(4) . . . . ? C27 C28 C31 C32 96.6(4) . . . . ? N2 P2 C34 C35 170.0(2) . . . . ? C40 P2 C34 C35 40.2(3) . . . . ? C11 P2 C34 C35 -73.8(3) . . . . ? N2 P2 C34 C39 -19.9(3) . . . . ? C40 P2 C34 C39 -149.7(2) . . . . ? C11 P2 C34 C39 96.2(3) . . . . ? C39 C34 C35 C36 0.6(5) . . . . ? P2 C34 C35 C36 170.5(3) . . . . ? C34 C35 C36 C37 -0.3(6) . . . . ? C35 C36 C37 C38 0.5(6) . . . . ? C36 C37 C38 C39 -1.0(6) . . . . ? C37 C38 C39 C34 1.3(6) . . . . ? C35 C34 C39 C38 -1.1(5) . . . . ? P2 C34 C39 C38 -171.4(3) . . . . ? N2 P2 C40 C41 -105.6(3) . . . . ? C11 P2 C40 C41 134.5(2) . . . . ? C34 P2 C40 C41 25.4(3) . . . . ? N2 P2 C40 C45 68.4(3) . . . . ? C11 P2 C40 C45 -51.4(3) . . . . ? C34 P2 C40 C45 -160.5(2) . . . . ? C45 C40 C41 C42 -0.5(4) . . . . ? P2 C40 C41 C42 173.4(2) . . . . ? C40 C41 C42 C43 0.8(5) . . . . ? C41 C42 C43 C44 -0.1(5) . . . . ? C42 C43 C44 C45 -0.9(6) . . . . ? C43 C44 C45 C40 1.2(6) . . . . ? C41 C40 C45 C44 -0.5(5) . . . . ? P2 C40 C45 C44 -174.8(3) . . . . ? P2 N2 C46 C51 -149.2(2) . . . . ? Zn1 N2 C46 C51 17.5(3) . . . . ? P2 N2 C46 C47 34.0(4) . . . . ? Zn1 N2 C46 C47 -159.3(3) . . . . ? C51 C46 C47 C48 -3.8(5) . . . . ? N2 C46 C47 C48 173.0(3) . . . . ? C46 C47 C48 C49 0.2(6) . . . . ? C47 C48 C49 C50 2.8(6) . . . . ? C47 C48 C49 C52 -174.7(4) . . . . ? C48 C49 C50 C51 -2.2(5) . . . . ? C52 C49 C50 C51 175.3(3) . . . . ? C49 C50 C51 C46 -1.5(5) . . . . ? C47 C46 C51 C50 4.5(4) . . . . ? N2 C46 C51 C50 -172.6(3) . . . . ? C50 C49 C52 C54 -73.6(5) . . . . ? C48 C49 C52 C54 103.7(5) . . . . ? C50 C49 C52 C53 51.6(6) . . . . ? C48 C49 C52 C53 -131.1(4) . . . . ? C68 B1 C62 C63 -7.7(6) . . . . ? C80 B1 C62 C63 -128.2(4) . . . . ? C74 B1 C62 C63 112.4(5) . . . . ? C62B B1 C62 C63 9(7) . . . . ? C68 B1 C62 C67 173.5(4) . . . . ? C80 B1 C62 C67 53.0(5) . . . . ? C74 B1 C62 C67 -66.4(5) . . . . ? C62B B1 C62 C67 -169(7) . . . . ? C67 C62 C63 C64 1.1(7) . . . . ? B1 C62 C63 C64 -177.7(4) . . . . ? C62 C63 C64 C65 2.1(8) . . . . ? C63 C64 C65 C66 -2.9(10) . . . . ? C64 C65 C66 C67 0.5(10) . . . . ? C65 C66 C67 C62 2.9(9) . . . . ? C63 C62 C67 C66 -3.6(8) . . . . ? B1 C62 C67 C66 175.3(4) . . . . ? C55 Zn1 C56 C57 -156.1(16) . . . . ? N1 Zn1 C56 C57 -96.7(8) . . . . ? N2 Zn1 C56 C57 53.5(8) . . . . ? O1 Zn1 C56 C57 140.8(6) . . . . ? C55 Zn1 C56 C61 33.1(9) . . . . ? N1 Zn1 C56 C61 92.4(7) . . . . ? N2 Zn1 C56 C61 -117.3(6) . . . . ? O1 Zn1 C56 C61 -30.1(8) . . . . ? C61 C56 C57 C58 0.0 . . . . ? Zn1 C56 C57 C58 -170.5(10) . . . . ? C56 C57 C58 C59 0.0 . . . . ? C57 C58 C59 C60 0.0 . . . . ? C58 C59 C60 C61 0.0 . . . . ? C59 C60 C61 C56 0.0 . . . . ? C57 C56 C61 C60 0.0 . . . . ? Zn1 C56 C61 C60 171.2(9) . . . . ? C68 B1 C62B C63B -62(2) . . . . ? C80 B1 C62B C63B 179.5(16) . . . . ? C74 B1 C62B C63B 54(2) . . . . ? C62 B1 C62B C63B 134(8) . . . . ? C68 B1 C62B C67B 126.6(15) . . . . ? C80 B1 C62B C67B 8(2) . . . . ? C74 B1 C62B C67B -118.4(14) . . . . ? C62 B1 C62B C67B -37(6) . . . . ? C67B C62B C63B C64B 0.0 . . . . ? B1 C62B C63B C64B -171(3) . . . . ? C62B C63B C64B C65B 0.0 . . . . ? C63B C64B C65B C66B 0.0 . . . . ? C64B C65B C66B C67B 0.0 . . . . ? C65B C66B C67B C62B 0.0 . . . . ? C63B C62B C67B C66B 0.0 . . . . ? B1 C62B C67B C66B 172(3) . . . . ? C80 B1 C68 C69 -14.8(4) . . . . ? C74 B1 C68 C69 106.5(3) . . . . ? C62B B1 C68 C69 -135.6(11) . . . . ? C62 B1 C68 C69 -132.3(3) . . . . ? C80 B1 C68 C73 171.5(3) . . . . ? C74 B1 C68 C73 -67.2(3) . . . . ? C62B B1 C68 C73 50.7(11) . . . . ? C62 B1 C68 C73 54.0(4) . . . . ? C73 C68 C69 C70 -1.5(4) . . . . ? B1 C68 C69 C70 -175.6(3) . . . . ? C68 C69 C70 C71 -0.1(5) . . . . ? C69 C70 C71 C72 1.0(4) . . . . ? C70 C71 C72 C73 -0.1(5) . . . . ? C71 C72 C73 C68 -1.7(5) . . . . ? C69 C68 C73 C72 2.4(4) . . . . ? B1 C68 C73 C72 176.7(3) . . . . ? C68 B1 C74 C75 168.3(3) . . . . ? C80 B1 C74 C75 -71.2(4) . . . . ? C62B B1 C74 C75 55.4(10) . . . . ? C62 B1 C74 C75 44.0(5) . . . . ? C68 B1 C74 C79 -9.2(4) . . . . ? C80 B1 C74 C79 111.3(3) . . . . ? C62B B1 C74 C79 -122.1(10) . . . . ? C62 B1 C74 C79 -133.5(4) . . . . ? C79 C74 C75 C76 -0.1(6) . . . . ? B1 C74 C75 C76 -177.8(4) . . . . ? C74 C75 C76 C77 -1.7(8) . . . . ? C75 C76 C77 C78 2.7(8) . . . . ? C76 C77 C78 C79 -1.9(7) . . . . ? C75 C74 C79 C78 0.9(5) . . . . ? B1 C74 C79 C78 178.6(3) . . . . ? C77 C78 C79 C74 0.1(6) . . . . ? C68 B1 C80 C85 118.8(3) . . . . ? C74 B1 C80 C85 0.1(4) . . . . ? C62B B1 C80 C85 -125.8(15) . . . . ? C62 B1 C80 C85 -117.9(4) . . . . ? C68 B1 C80 C81 -63.6(3) . . . . ? C74 B1 C80 C81 177.6(3) . . . . ? C62B B1 C80 C81 51.7(15) . . . . ? C62 B1 C80 C81 59.7(4) . . . . ? C85 C80 C81 C82 -0.7(5) . . . . ? B1 C80 C81 C82 -178.5(3) . . . . ? C80 C81 C82 C83 0.5(5) . . . . ? C81 C82 C83 C84 0.8(5) . . . . ? C82 C83 C84 C85 -1.8(5) . . . . ? C81 C80 C85 C84 -0.3(4) . . . . ? B1 C80 C85 C84 177.3(3) . . . . ? C83 C84 C85 C80 1.6(5) . . . . ? C1S C3S C2S C1S 1.1(8) 2_666 . . . ? C3S C1S C2S C3S -1.1(8) 2_666 . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.536 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.050 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 _platon_squeeze_void_content 1 0.000 0.000 0.000 225 54 ' ' 2 0.500 1.000 0.500 208 66 ' ' _platon_squeeze_details ; ; #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 793416' #TrackingRef '- CIF - Chem Commun - Paul G Hayes.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H73 B F24 N2 O4 P2 Zn' _chemical_formula_weight 1912.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.0867(15) _cell_length_b 26.603(2) _cell_length_c 19.5381(15) _cell_angle_alpha 90.00 _cell_angle_beta 116.1330(10) _cell_angle_gamma 90.00 _cell_volume 8906.6(12) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9905 _cell_measurement_theta_min 4.454 _cell_measurement_theta_max 47.627 _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3904 _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8965 _exptl_absorpt_correction_T_max 0.9628 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72717 _diffrn_reflns_av_R_equivalents 0.0803 _diffrn_reflns_av_sigmaI/netI 0.0435 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 20.81 _reflns_number_total 9322 _reflns_number_gt 7605 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0000P)^2^+54.6148P] 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 9322 _refine_ls_number_parameters 1297 _refine_ls_number_restraints 699 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0761 _refine_ls_wR_factor_ref 0.1665 _refine_ls_wR_factor_gt 0.1604 _refine_ls_goodness_of_fit_ref 1.275 _refine_ls_restrained_S_all 1.239 _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 1.52087(5) -0.04572(3) 0.73925(5) 0.0257(2) Uani 1 1 d . B . P1 P 1.34936(11) -0.01119(7) 0.67090(11) 0.0260(5) Uani 1 1 d . . . P2 P 1.68529(11) 0.01394(7) 0.77428(11) 0.0275(5) Uani 1 1 d . . . N1 N 1.4301(3) -0.0113(2) 0.7459(3) 0.0243(15) Uani 1 1 d . . . N2 N 1.6276(3) -0.0168(2) 0.7982(3) 0.0264(15) Uani 1 1 d . . . O1 O 1.5003(3) 0.01965(17) 0.6526(3) 0.0266(12) Uani 1 1 d . . . C1 C 1.5563(4) 0.0371(2) 0.6313(4) 0.0220(18) Uani 1 1 d . . . C2 C 1.6362(4) 0.0383(3) 0.6783(4) 0.0285(19) Uani 1 1 d . . . C3 C 1.6803(5) 0.0591(3) 0.6458(4) 0.035(2) Uani 1 1 d . . . H3 H 1.7352 0.0615 0.6756 0.041 Uiso 1 1 calc R . . C4 C 1.6482(5) 0.0768(3) 0.5709(5) 0.035(2) Uani 1 1 d . . . H4 H 1.6813 0.0910 0.5513 0.042 Uiso 1 1 calc R . . C5 C 1.5692(5) 0.0739(3) 0.5251(4) 0.032(2) Uani 1 1 d . . . H5 H 1.5475 0.0849 0.4737 0.039 Uiso 1 1 calc R . . C6 C 1.5217(4) 0.0543(3) 0.5561(4) 0.0237(18) Uani 1 1 d . . . C7 C 1.4384(4) 0.0465(3) 0.5296(4) 0.0275(19) Uani 1 1 d . . . C8 C 1.3727(5) 0.0567(3) 0.4623(4) 0.035(2) Uani 1 1 d . . . H8 H 1.3775 0.0708 0.4199 0.042 Uiso 1 1 calc R . . C9 C 1.2999(5) 0.0459(3) 0.4581(4) 0.038(2) Uani 1 1 d . . . H9 H 1.2544 0.0524 0.4122 0.046 Uiso 1 1 calc R . . C10 C 1.2927(4) 0.0256(3) 0.5200(4) 0.036(2) Uani 1 1 d . . . H10 H 1.2419 0.0194 0.5158 0.043 Uiso 1 1 calc R . . C11 C 1.3574(4) 0.0140(3) 0.5885(4) 0.0277(19) Uani 1 1 d . . . C12 C 1.4282(4) 0.0256(3) 0.5894(4) 0.0262(19) Uani 1 1 d . . . C13 C 1.7290(3) 0.06598(17) 0.8373(3) 0.031(2) Uani 1 1 d G . . C14 C 1.7888(3) 0.05774(18) 0.9098(3) 0.041(2) Uani 1 1 d G . . H14 H 1.8126 0.0256 0.9231 0.049 Uiso 1 1 calc R . . C15 C 1.8138(3) 0.0966(3) 0.9628(2) 0.055(3) Uani 1 1 d G . . H15 H 1.8547 0.0909 1.0123 0.066 Uiso 1 1 calc R . . C16 C 1.7790(4) 0.1436(2) 0.9433(3) 0.063(3) Uani 1 1 d G . . H16 H 1.7960 0.1702 0.9796 0.075 Uiso 1 1 calc R . . C17 C 1.7191(4) 0.15188(16) 0.8709(4) 0.063(3) Uani 1 1 d G . . H17 H 1.6953 0.1841 0.8576 0.076 Uiso 1 1 calc R . . C18 C 1.6942(3) 0.1131(2) 0.8179(3) 0.046(2) Uani 1 1 d G . . H18 H 1.6533 0.1187 0.7683 0.055 Uiso 1 1 calc R . . C19 C 1.7630(3) -0.02353(18) 0.7723(3) 0.0289(19) Uani 1 1 d G . . C20 C 1.7443(3) -0.07219(19) 0.7442(3) 0.038(2) Uani 1 1 d G . . H20 H 1.6936 -0.0852 0.7310 0.045 Uiso 1 1 calc R . . C21 C 1.7998(4) -0.10178(16) 0.7353(3) 0.049(2) Uani 1 1 d G . . H21 H 1.7870 -0.1350 0.7161 0.058 Uiso 1 1 calc R . . C22 C 1.8739(3) -0.0827(2) 0.7546(3) 0.058(3) Uani 1 1 d G . . H22 H 1.9118 -0.1029 0.7485 0.070 Uiso 1 1 calc R . . C23 C 1.8926(2) -0.0341(2) 0.7827(3) 0.053(3) Uani 1 1 d G . . H23 H 1.9432 -0.0210 0.7959 0.064 Uiso 1 1 calc R . . C24 C 1.8371(3) -0.00446(17) 0.7915(3) 0.044(2) Uani 1 1 d G . . H24 H 1.8499 0.0288 0.8108 0.053 Uiso 1 1 calc R . . C25 C 1.6624(4) -0.0332(3) 0.8779(4) 0.0297(19) Uani 1 1 d . . . C26 C 1.6563(4) -0.0039(3) 0.9326(4) 0.034(2) Uani 1 1 d . . . H26 H 1.6286 0.0270 0.9193 0.041 Uiso 1 1 calc R . . C27 C 1.6913(5) -0.0200(3) 1.0082(5) 0.042(2) Uani 1 1 d . . . H27 H 1.6871 0.0007 1.0458 0.051 Uiso 1 1 calc R . . C28 C 1.7317(5) -0.0644(4) 1.0307(5) 0.042(2) Uani 1 1 d . . . C29 C 1.7342(5) -0.0936(3) 0.9737(5) 0.048(2) Uani 1 1 d . . . H29 H 1.7595 -0.1253 0.9869 0.058 Uiso 1 1 calc R . . C30 C 1.7014(4) -0.0786(3) 0.8974(5) 0.038(2) Uani 1 1 d . . . H30 H 1.7059 -0.0991 0.8597 0.046 Uiso 1 1 calc R . . C31 C 1.7705(5) -0.0820(4) 1.1116(5) 0.057(3) Uani 1 1 d . . . H31 H 1.7623 -0.0552 1.1433 0.068 Uiso 1 1 calc R . . C32 C 1.7342(6) -0.1298(4) 1.1240(5) 0.073(3) Uani 1 1 d . . . H32A H 1.7352 -0.1559 1.0890 0.109 Uiso 1 1 calc R . . H32B H 1.6801 -0.1231 1.1141 0.109 Uiso 1 1 calc R . . H32C H 1.7639 -0.1412 1.1767 0.109 Uiso 1 1 calc R . . C33 C 1.8579(6) -0.0875(6) 1.1400(6) 0.125(6) Uani 1 1 d . . . H33A H 1.8798 -0.0557 1.1328 0.187 Uiso 1 1 calc R . . H33B H 1.8686 -0.1141 1.1112 0.187 Uiso 1 1 calc R . . H33C H 1.8819 -0.0962 1.1943 0.187 Uiso 1 1 calc R . . C34 C 1.2735(3) 0.02572(17) 0.6767(3) 0.031(2) Uani 1 1 d G . . C35 C 1.2747(3) 0.07753(18) 0.6681(3) 0.045(2) Uani 1 1 d G . . H35 H 1.3161 0.0928 0.6610 0.054 Uiso 1 1 calc R . . C36 C 1.2155(3) 0.10707(14) 0.6700(3) 0.054(3) Uani 1 1 d G . . H36 H 1.2164 0.1425 0.6642 0.064 Uiso 1 1 calc R . . C37 C 1.1551(3) 0.0848(2) 0.6805(3) 0.052(3) Uani 1 1 d G . . H37 H 1.1146 0.1050 0.6818 0.062 Uiso 1 1 calc R . . C38 C 1.1538(3) 0.0330(2) 0.6890(3) 0.054(3) Uani 1 1 d G . . H38 H 1.1125 0.0178 0.6961 0.064 Uiso 1 1 calc R . . C39 C 1.2130(3) 0.00344(15) 0.6871(3) 0.039(2) Uani 1 1 d G . . H39 H 1.2121 -0.0320 0.6930 0.047 Uiso 1 1 calc R . . C40 C 1.3147(3) -0.07490(14) 0.6512(3) 0.0303(19) Uani 1 1 d G . . C41 C 1.2645(3) -0.09120(19) 0.5783(2) 0.044(2) Uani 1 1 d G . . H41 H 1.2507 -0.0692 0.5361 0.053 Uiso 1 1 calc R . . C42 C 1.2345(3) -0.1397(2) 0.5672(3) 0.060(3) Uani 1 1 d G . . H42 H 1.2002 -0.1509 0.5174 0.072 Uiso 1 1 calc R . . C43 C 1.2548(3) -0.17197(15) 0.6291(4) 0.057(3) Uani 1 1 d G . . H43 H 1.2343 -0.2051 0.6215 0.069 Uiso 1 1 calc R . . C44 C 1.3050(3) -0.15567(17) 0.7019(3) 0.047(2) Uani 1 1 d G . . H44 H 1.3188 -0.1777 0.7442 0.057 Uiso 1 1 calc R . . C45 C 1.3349(3) -0.10714(19) 0.7130(2) 0.036(2) Uani 1 1 d G . . H45 H 1.3692 -0.0960 0.7628 0.043 Uiso 1 1 calc R . . C46 C 1.4485(4) 0.0268(3) 0.8033(4) 0.0259(19) Uani 1 1 d . A . C47 C 1.4346(5) 0.0184(3) 0.8658(5) 0.047(2) Uani 1 1 d . . . H47 H 1.4094 -0.0118 0.8688 0.056 Uiso 1 1 calc R . . C48 C 1.4566(6) 0.0529(4) 0.9241(5) 0.057(3) Uani 1 1 d . A . H48 H 1.4477 0.0455 0.9672 0.068 Uiso 1 1 calc R . . C49 C 1.4909(6) 0.0977(4) 0.9217(5) 0.054(3) Uani 1 1 d . . . C50 C 1.5058(5) 0.1053(3) 0.8596(5) 0.050(2) Uani 1 1 d . A . H50 H 1.5313 0.1354 0.8568 0.060 Uiso 1 1 calc R . . C51 C 1.4850(5) 0.0709(3) 0.8018(4) 0.037(2) Uani 1 1 d . . . H51 H 1.4961 0.0777 0.7598 0.044 Uiso 1 1 calc R A . C52 C 1.5070(16) 0.1316(8) 0.9898(11) 0.050(6) Uani 0.62(5) 1 d P A 1 H52 H 1.4742 0.1195 1.0148 0.059 Uiso 0.62(5) 1 calc PR A 1 C53 C 1.4827(7) 0.1846(4) 0.9634(6) 0.079(3) Uani 0.62(5) 1 d P A 1 H53A H 1.4921 0.2060 1.0075 0.119 Uiso 0.62(5) 1 calc PR A 1 H53B H 1.4271 0.1853 0.9279 0.119 Uiso 0.62(5) 1 calc PR A 1 H53C H 1.5132 0.1971 0.9376 0.119 Uiso 0.62(5) 1 calc PR A 1 C54 C 1.5925(18) 0.1240(12) 1.0460(19) 0.065(8) Uani 0.62(5) 1 d P A 1 H54A H 1.6257 0.1326 1.0212 0.098 Uiso 0.62(5) 1 calc PR A 1 H54B H 1.6010 0.0888 1.0623 0.098 Uiso 0.62(5) 1 calc PR A 1 H54C H 1.6055 0.1457 1.0905 0.098 Uiso 0.62(5) 1 calc PR A 1 C52B C 1.531(3) 0.1427(13) 0.9801(19) 0.039(11) Uiso 0.38(5) 1 d PU A 2 H52B H 1.5771 0.1533 0.9717 0.047 Uiso 0.38(5) 1 calc PR A 2 C53B C 1.4827(7) 0.1846(4) 0.9634(6) 0.079(3) Uani 0.38(5) 1 d PU A 2 H53D H 1.4312 0.1743 0.9578 0.119 Uiso 0.38 1 calc P A 2 H53E H 1.4776 0.1999 0.9158 0.119 Uiso 0.38 1 calc P A 2 H53F H 1.5053 0.2091 1.0049 0.119 Uiso 0.38 1 calc P A 2 C54B C 1.564(4) 0.1240(19) 1.061(3) 0.057(11) Uani 0.38(5) 1 d PU A 2 H54D H 1.5890 0.1519 1.0964 0.085 Uiso 0.38(5) 1 calc PR A 2 H54E H 1.6031 0.0978 1.0690 0.085 Uiso 0.38(5) 1 calc PR A 2 H54F H 1.5221 0.1101 1.0713 0.085 Uiso 0.38(5) 1 calc PR A 2 C55 C 1.5066(8) -0.1404(4) 0.6760(6) 0.078(4) Uani 0.50 1 d PU B 1 H55 H 1.4500 -0.1495 0.6509 0.094 Uiso 0.50 1 calc PR B 1 C56 C 1.5362(12) -0.1734(7) 0.6367(10) 0.056(5) Uani 0.50 1 d PU B 1 H56A H 1.5930 -0.1698 0.6582 0.084 Uiso 0.50 1 calc PR B 1 H56B H 1.5126 -0.1646 0.5824 0.084 Uiso 0.50 1 calc PR B 1 H56C H 1.5231 -0.2082 0.6427 0.084 Uiso 0.50 1 calc PR B 1 C55B C 1.5066(8) -0.1404(4) 0.6760(6) 0.078(4) Uani 0.50 1 d P B 2 H55B H 1.5573 -0.1504 0.6766 0.094 Uiso 0.50 1 calc PR B 2 C56B C 1.4606(11) -0.1756(7) 0.6337(10) 0.049(5) Uani 0.50 1 d PU B 2 H56D H 1.4668 -0.1788 0.5867 0.074 Uiso 0.50 1 calc PR B 2 H56E H 1.4064 -0.1669 0.6211 0.074 Uiso 0.50 1 calc PR B 2 H56F H 1.4741 -0.2075 0.6615 0.074 Uiso 0.50 1 calc PR B 2 O2 O 1.5027(3) -0.09042(19) 0.6567(3) 0.0436(15) Uani 1 1 d . . . O3 O 1.5293(3) -0.1131(2) 0.8003(3) 0.0364(14) Uani 1 1 d . . . C57 C 1.5246(6) -0.1474(3) 0.7592(5) 0.050(3) Uani 1 1 d . B . O4 O 1.5358(6) -0.1939(2) 0.7839(5) 0.117(4) Uani 1 1 d U . . C58 C 1.5562(10) -0.2006(4) 0.8642(7) 0.129(6) Uani 1 1 d U B . H58D H 1.5810 -0.1698 0.8921 0.193 Uiso 1 1 calc R . . H58E H 1.5926 -0.2288 0.8844 0.193 Uiso 1 1 calc R . . H58F H 1.5089 -0.2075 0.8704 0.193 Uiso 1 1 calc R . . B1 B 0.9827(5) 0.2504(3) 0.5970(5) 0.028(2) Uani 1 1 d . . . C59 C 0.9747(4) 0.1896(3) 0.5791(4) 0.0270(19) Uani 1 1 d . . . C60 C 0.9506(4) 0.1565(3) 0.6203(4) 0.031(2) Uani 1 1 d . . . H60 H 0.9379 0.1696 0.6587 0.037 Uiso 1 1 calc R . . C61 C 0.9448(4) 0.1050(3) 0.6068(4) 0.0280(19) Uani 1 1 d . C . C62 C 0.9636(4) 0.0845(3) 0.5531(5) 0.040(2) Uani 1 1 d . . . H62 H 0.9581 0.0494 0.5432 0.049 Uiso 1 1 calc R . . C63 C 0.9906(4) 0.1155(3) 0.5133(4) 0.033(2) Uani 1 1 d . D . C64 C 0.9961(4) 0.1670(3) 0.5253(4) 0.034(2) Uani 1 1 d . . . H64 H 1.0145 0.1876 0.4969 0.041 Uiso 1 1 calc R . . C65 C 0.9159(6) 0.0715(3) 0.6511(6) 0.043(2) Uani 1 1 d . . . F1 F 0.917(2) 0.0909(8) 0.7142(16) 0.091(9) Uani 0.54(3) 1 d PDU C 1 F2 F 0.8486(13) 0.0530(15) 0.6140(9) 0.094(9) Uani 0.54(3) 1 d PDU C 1 F3 F 0.9634(15) 0.0314(8) 0.6790(18) 0.079(7) Uani 0.54(3) 1 d PDU C 1 F1B F 0.8442(14) 0.0849(11) 0.6364(19) 0.084(8) Uani 0.46(3) 1 d PDU C 2 F2B F 0.909(3) 0.0245(6) 0.629(2) 0.095(9) Uani 0.46(3) 1 d PDU C 2 F3B F 0.9559(17) 0.0751(15) 0.7194(14) 0.100(12) Uani 0.46(3) 1 d PDU C 2 C66 C 1.0160(8) 0.0931(4) 0.4564(6) 0.060(3) Uani 1 1 d . . . F4 F 0.983(2) 0.0527(10) 0.423(2) 0.108(11) Uani 0.53(4) 1 d PDU D 1 F5 F 1.001(2) 0.1253(9) 0.3959(15) 0.091(8) Uani 0.53(4) 1 d PDU D 1 F6 F 1.0923(11) 0.089(2) 0.4826(12) 0.118(12) Uani 0.53(4) 1 d PDU D 1 F4B F 0.9572(16) 0.0656(16) 0.4086(16) 0.095(11) Uani 0.47(4) 1 d PDU D 2 F5B F 1.043(3) 0.1203(9) 0.429(3) 0.096(10) Uani 0.47(4) 1 d PDU D 2 F6B F 1.0710(19) 0.0546(12) 0.4931(11) 0.090(9) Uani 0.47(4) 1 d PDU D 2 C67 C 0.9765(4) 0.2851(3) 0.5248(4) 0.0263(19) Uani 1 1 d . . . C68 C 0.9310(4) 0.2725(3) 0.4489(4) 0.034(2) Uani 1 1 d . . . H68 H 0.9063 0.2405 0.4373 0.040 Uiso 1 1 calc R . . C69 C 0.9203(5) 0.3047(3) 0.3898(5) 0.040(2) Uani 1 1 d . E . C70 C 0.9541(5) 0.3519(3) 0.4034(5) 0.041(2) Uani 1 1 d . . . H70 H 0.9476 0.3738 0.3626 0.050 Uiso 1 1 calc R . . C71 C 0.9978(5) 0.3662(3) 0.4784(5) 0.032(2) Uani 1 1 d . . . C72 C 1.0105(4) 0.3333(3) 0.5365(4) 0.0289(19) Uani 1 1 d . . . H72 H 1.0438 0.3434 0.5872 0.035 Uiso 1 1 calc R . . C73 C 0.8727(8) 0.2875(5) 0.3080(6) 0.060(3) Uani 1 1 d . . . F7 F 0.819(3) 0.2587(15) 0.3044(19) 0.113(15) Uani 0.48(5) 1 d PDU E 1 F8 F 0.9113(12) 0.274(2) 0.2750(14) 0.105(12) Uani 0.48(5) 1 d PDU E 1 F9 F 0.831(2) 0.3293(9) 0.2655(15) 0.092(9) Uani 0.48(5) 1 d PDU E 1 F7B F 0.9059(16) 0.2411(13) 0.2972(13) 0.106(9) Uani 0.52(5) 1 d PDU E 2 F8B F 0.873(3) 0.3157(14) 0.2568(11) 0.109(12) Uani 0.52(5) 1 d PDU E 2 F9B F 0.8011(17) 0.2721(14) 0.2886(17) 0.082(10) Uani 0.52(5) 1 d PDU E 2 C74 C 1.0303(5) 0.4182(3) 0.4968(5) 0.049(2) Uani 1 1 d . . . F10 F 1.0166(4) 0.44523(19) 0.4342(3) 0.0810(19) Uani 1 1 d U . . F11 F 1.1062(3) 0.41921(19) 0.5399(4) 0.0784(18) Uani 1 1 d U . . F12 F 0.9984(3) 0.44377(17) 0.5345(3) 0.0609(15) Uani 1 1 d U . . C75 C 1.0665(5) 0.2566(3) 0.6707(5) 0.035(2) Uani 1 1 d . . . C76 C 1.1353(5) 0.2563(3) 0.6630(5) 0.045(2) Uani 1 1 d . . . H76 H 1.1326 0.2556 0.6133 0.054 Uiso 1 1 calc R . . C77 C 1.2073(5) 0.2571(3) 0.7249(8) 0.066(3) Uani 1 1 d . . . C78 C 1.2149(7) 0.2582(4) 0.7977(8) 0.079(4) Uani 1 1 d . . . H78 H 1.2648 0.2584 0.8403 0.095 Uiso 1 1 calc R . . C79 C 1.1481(7) 0.2589(3) 0.8071(5) 0.066(3) Uani 1 1 d . . . C80 C 1.0748(5) 0.2579(3) 0.7456(5) 0.045(2) Uani 1 1 d . . . H80 H 1.0296 0.2581 0.7543 0.054 Uiso 1 1 calc R . . C81 C 1.2786(7) 0.2601(5) 0.7114(10) 0.102(5) Uani 1 1 d . . . F13 F 1.2717(5) 0.2352(4) 0.6505(8) 0.164(5) Uani 1 1 d U . . F14 F 1.2973(4) 0.3053(3) 0.7001(4) 0.112(3) Uani 1 1 d U . . F15 F 1.3408(4) 0.2396(4) 0.7660(6) 0.201(6) Uani 1 1 d U . . C82 C 1.1532(10) 0.2611(8) 0.8858(8) 0.124(7) Uani 1 1 d . . . F16 F 1.2196(7) 0.2488(4) 0.9401(4) 0.222(6) Uani 1 1 d U . . F17 F 1.1451(9) 0.3061(5) 0.9049(5) 0.222(7) Uani 1 1 d U . . F18 F 1.1061(10) 0.2367(8) 0.8972(5) 0.278(11) Uani 1 1 d U . . C83 C 0.9105(4) 0.2725(3) 0.6133(4) 0.0251(18) Uani 1 1 d . . . C84 C 0.9169(4) 0.3197(3) 0.6474(4) 0.033(2) Uani 1 1 d . . . H84 H 0.9645 0.3378 0.6636 0.039 Uiso 1 1 calc R . . C85 C 0.8560(5) 0.3410(3) 0.6585(5) 0.041(2) Uani 1 1 d . F . C86 C 0.7861(5) 0.3162(3) 0.6349(5) 0.048(2) Uani 1 1 d . . . H86 H 0.7443 0.3305 0.6422 0.058 Uiso 1 1 calc R . . C87 C 0.7781(5) 0.2697(3) 0.6005(5) 0.039(2) Uani 1 1 d . . . C88 C 0.8379(4) 0.2492(3) 0.5887(4) 0.032(2) Uani 1 1 d . . . H88 H 0.8295 0.2180 0.5628 0.038 Uiso 1 1 calc R . . C89 C 0.8642(8) 0.3925(4) 0.6933(7) 0.064(3) Uani 1 1 d . . . F19 F 0.9359(8) 0.4098(5) 0.7242(12) 0.097(6) Uani 0.76(2) 1 d PDU F 1 F20 F 0.8162(13) 0.4250(5) 0.6467(8) 0.129(8) Uani 0.76(2) 1 d PDU F 1 F21 F 0.8448(10) 0.3918(4) 0.7508(8) 0.098(5) Uani 0.76(2) 1 d PDU F 1 F19B F 0.898(3) 0.4230(11) 0.659(3) 0.084(12) Uani 0.24(2) 1 d PDU F 2 F20B F 0.801(2) 0.411(2) 0.683(4) 0.107(16) Uani 0.24(2) 1 d PDU F 2 F21B F 0.909(4) 0.3919(16) 0.761(2) 0.14(2) Uani 0.24(2) 1 d PDU F 2 C90 C 0.7040(6) 0.2417(4) 0.5737(8) 0.071(3) Uani 1 1 d . . . F22 F 0.6574(4) 0.2581(2) 0.6047(5) 0.113(3) Uani 1 1 d U . . F23 F 0.6597(4) 0.2469(3) 0.4990(5) 0.113(3) Uani 1 1 d U . . F24 F 0.7123(4) 0.1932(2) 0.5854(5) 0.117(3) Uani 1 1 d U . . C1S C 0.5091(8) 0.3195(6) 0.1987(8) 0.120(6) Uani 0.724(17) 1 d PGU G 1 H1S H 0.5378 0.3181 0.2526 0.144 Uiso 0.724(17) 1 calc PR G 1 C2S C 0.5470(6) 0.3128(5) 0.1528(9) 0.112(6) Uani 0.724(17) 1 d PGU G 1 H2S H 0.6017 0.3069 0.1753 0.134 Uiso 0.724(17) 1 calc PR G 1 C3S C 0.5050(8) 0.3149(5) 0.0739(9) 0.101(5) Uani 0.724(17) 1 d PGU G 1 H3S H 0.5309 0.3104 0.0426 0.122 Uiso 0.724(17) 1 calc PR G 1 C4S C 0.4250(8) 0.3236(6) 0.0410(8) 0.107(5) Uani 0.724(17) 1 d PGU G 1 H4S H 0.3963 0.3250 -0.0129 0.128 Uiso 0.724(17) 1 calc PR G 1 C5S C 0.3871(6) 0.3302(6) 0.0868(10) 0.104(6) Uani 0.724(17) 1 d PGU G 1 H5S H 0.3324 0.3362 0.0643 0.125 Uiso 0.724(17) 1 calc PR G 1 C6S C 0.4291(8) 0.3282(6) 0.1657(9) 0.103(6) Uani 0.724(17) 1 d PGU G 1 H6S H 0.4031 0.3327 0.1971 0.124 Uiso 0.724(17) 1 calc PR G 1 C1SB C 0.499(2) 0.3347(15) 0.142(2) 0.107(9) Uani 0.276(17) 1 d PGU G 2 H1SB H 0.5430 0.3403 0.1896 0.129 Uiso 0.276(17) 1 calc PR G 2 C2SB C 0.5086(18) 0.3213(15) 0.078(3) 0.106(9) Uani 0.276(17) 1 d PGU G 2 H2SB H 0.5596 0.3177 0.0819 0.127 Uiso 0.276(17) 1 calc PR G 2 C3SB C 0.444(2) 0.3132(15) 0.009(2) 0.105(9) Uani 0.276(17) 1 d PGU G 2 H3SB H 0.4506 0.3040 -0.0346 0.126 Uiso 0.276(17) 1 calc PR G 2 C4SB C 0.369(2) 0.3185(15) 0.004(2) 0.105(9) Uani 0.276(17) 1 d PGU G 2 H4SB H 0.3249 0.3130 -0.0435 0.127 Uiso 0.276(17) 1 calc PR G 2 C5SB C 0.3593(18) 0.3319(19) 0.068(3) 0.105(9) Uani 0.276(17) 1 d PGU G 2 H5SB H 0.3083 0.3355 0.0642 0.126 Uiso 0.276(17) 1 calc PR G 2 C6SB C 0.424(2) 0.3400(18) 0.137(2) 0.102(9) Uani 0.276(17) 1 d PGU G 2 H6SB H 0.4174 0.3492 0.1808 0.123 Uiso 0.276(17) 1 calc PR G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0252(5) 0.0258(5) 0.0247(5) 0.0010(4) 0.0097(4) -0.0012(4) P1 0.0240(11) 0.0292(12) 0.0234(11) -0.0025(9) 0.0091(9) -0.0009(9) P2 0.0263(12) 0.0297(12) 0.0243(12) -0.0002(9) 0.0092(10) -0.0027(10) N1 0.024(4) 0.026(4) 0.025(4) 0.000(3) 0.014(3) -0.001(3) N2 0.022(3) 0.031(4) 0.019(4) 0.001(3) 0.003(3) -0.006(3) O1 0.024(3) 0.026(3) 0.027(3) 0.004(2) 0.008(3) -0.002(2) C1 0.027(5) 0.016(4) 0.027(5) -0.001(3) 0.016(4) -0.002(3) C2 0.030(5) 0.023(4) 0.033(5) 0.002(4) 0.014(4) -0.004(4) C3 0.029(5) 0.029(5) 0.039(5) 0.006(4) 0.009(4) -0.002(4) C4 0.036(6) 0.031(5) 0.049(6) 0.006(4) 0.029(5) -0.001(4) C5 0.046(6) 0.022(4) 0.032(5) 0.008(4) 0.019(5) 0.005(4) C6 0.031(5) 0.020(4) 0.022(5) 0.003(3) 0.013(4) 0.003(4) C7 0.041(6) 0.021(4) 0.019(5) 0.001(4) 0.012(4) 0.003(4) C8 0.047(6) 0.028(5) 0.028(5) 0.004(4) 0.014(5) 0.002(4) C9 0.033(5) 0.039(5) 0.030(5) 0.008(4) 0.003(4) 0.002(4) C10 0.023(5) 0.034(5) 0.040(5) 0.004(4) 0.004(4) -0.003(4) C11 0.027(5) 0.024(4) 0.030(5) -0.001(4) 0.010(4) 0.000(4) C12 0.026(5) 0.021(4) 0.023(5) 0.000(4) 0.003(4) 0.005(4) C13 0.032(5) 0.031(5) 0.033(5) -0.001(4) 0.018(4) -0.005(4) C14 0.037(5) 0.052(6) 0.033(5) -0.006(5) 0.015(5) -0.012(4) C15 0.041(6) 0.079(8) 0.046(6) -0.018(6) 0.020(5) -0.024(6) C16 0.052(7) 0.072(8) 0.059(7) -0.034(6) 0.020(6) -0.036(6) C17 0.070(7) 0.039(6) 0.089(9) -0.022(6) 0.042(7) -0.015(5) C18 0.045(6) 0.042(6) 0.049(6) -0.013(5) 0.018(5) -0.015(5) C19 0.028(5) 0.030(5) 0.027(5) 0.005(4) 0.010(4) 0.002(4) C20 0.039(5) 0.043(6) 0.034(5) 0.005(4) 0.018(4) 0.007(5) C21 0.072(7) 0.041(6) 0.041(6) 0.012(4) 0.033(5) 0.011(5) C22 0.064(8) 0.068(8) 0.058(7) 0.023(6) 0.040(6) 0.035(6) C23 0.038(6) 0.077(8) 0.048(6) 0.026(5) 0.023(5) 0.019(6) C24 0.033(5) 0.043(5) 0.049(6) 0.015(4) 0.013(5) 0.008(5) C25 0.019(4) 0.035(5) 0.029(5) 0.006(4) 0.005(4) 0.001(4) C26 0.028(5) 0.039(5) 0.033(5) 0.001(4) 0.012(4) -0.005(4) C27 0.042(5) 0.052(6) 0.027(5) -0.003(5) 0.011(4) -0.005(5) C28 0.030(5) 0.068(7) 0.029(5) -0.002(5) 0.013(4) -0.008(5) C29 0.048(6) 0.051(6) 0.045(6) 0.022(5) 0.020(5) 0.011(5) C30 0.036(5) 0.040(6) 0.036(5) 0.007(4) 0.014(4) -0.002(4) C31 0.047(6) 0.087(8) 0.034(6) 0.016(5) 0.017(5) 0.005(5) C32 0.092(8) 0.082(8) 0.045(6) 0.023(6) 0.031(6) 0.018(7) C33 0.046(7) 0.29(2) 0.037(7) 0.044(9) 0.016(6) 0.027(9) C34 0.027(5) 0.032(5) 0.030(5) 0.000(4) 0.009(4) 0.001(4) C35 0.043(6) 0.036(6) 0.068(7) 0.004(5) 0.036(5) 0.009(5) C36 0.053(6) 0.043(6) 0.057(6) 0.000(5) 0.017(5) 0.006(5) C37 0.032(6) 0.068(7) 0.047(6) -0.008(5) 0.009(5) 0.017(5) C38 0.033(6) 0.059(7) 0.074(7) -0.006(5) 0.029(5) 0.001(5) C39 0.030(5) 0.045(5) 0.042(5) -0.004(4) 0.015(4) -0.005(4) C40 0.025(5) 0.034(5) 0.037(5) 0.001(4) 0.018(4) 0.002(4) C41 0.039(5) 0.043(6) 0.039(6) -0.011(4) 0.005(5) -0.007(4) C42 0.061(7) 0.038(6) 0.055(7) -0.021(5) 0.003(5) -0.011(5) C43 0.047(6) 0.036(6) 0.077(8) -0.001(6) 0.018(6) -0.012(5) C44 0.050(6) 0.041(6) 0.053(6) -0.003(5) 0.025(5) -0.005(5) C45 0.037(5) 0.031(5) 0.042(6) -0.007(4) 0.018(4) -0.009(4) C46 0.025(4) 0.030(5) 0.023(5) -0.005(4) 0.011(4) 0.003(4) C47 0.056(6) 0.047(6) 0.043(6) -0.006(5) 0.026(5) -0.011(5) C48 0.086(8) 0.056(7) 0.040(6) -0.014(5) 0.039(6) 0.000(6) C49 0.074(7) 0.048(7) 0.035(6) -0.014(5) 0.019(5) 0.007(5) C50 0.065(7) 0.028(5) 0.059(7) -0.003(5) 0.029(5) -0.010(5) C51 0.065(6) 0.032(5) 0.027(5) -0.007(4) 0.032(5) -0.011(5) C52 0.062(13) 0.052(12) 0.052(13) -0.018(9) 0.041(11) -0.023(11) C53 0.110(9) 0.048(7) 0.071(8) -0.018(6) 0.030(7) 0.010(6) C54 0.068(19) 0.070(14) 0.054(17) -0.041(12) 0.023(12) -0.017(13) C53B 0.110(9) 0.048(7) 0.071(8) -0.018(6) 0.030(7) 0.010(6) C54B 0.09(3) 0.064(19) 0.02(2) -0.007(13) 0.035(18) -0.01(2) C55 0.162(12) 0.031(6) 0.076(8) -0.010(6) 0.084(8) -0.003(7) C56 0.082(15) 0.057(12) 0.040(11) 0.011(9) 0.036(10) 0.023(11) C55B 0.162(12) 0.031(6) 0.076(8) -0.010(6) 0.084(8) -0.003(7) C56B 0.073(14) 0.043(12) 0.040(11) -0.005(9) 0.033(10) -0.003(10) O2 0.075(4) 0.025(3) 0.034(3) 0.000(3) 0.027(3) -0.001(3) O3 0.044(4) 0.025(3) 0.038(3) 0.004(3) 0.016(3) -0.002(3) C57 0.092(8) 0.025(6) 0.060(7) 0.006(5) 0.058(6) -0.003(5) O4 0.269(12) 0.029(4) 0.121(7) 0.019(4) 0.150(8) 0.020(5) C58 0.282(19) 0.051(7) 0.124(10) 0.047(8) 0.154(13) 0.044(10) B1 0.027(5) 0.026(5) 0.035(6) -0.004(4) 0.019(5) -0.005(4) C59 0.023(4) 0.030(5) 0.028(5) 0.003(4) 0.011(4) -0.001(4) C60 0.021(4) 0.035(5) 0.038(5) 0.000(4) 0.013(4) 0.003(4) C61 0.022(4) 0.030(5) 0.035(5) 0.001(4) 0.016(4) 0.003(4) C62 0.033(5) 0.024(5) 0.054(6) -0.007(5) 0.010(5) -0.006(4) C63 0.033(5) 0.034(5) 0.033(5) -0.010(4) 0.014(4) -0.003(4) C64 0.028(5) 0.034(5) 0.042(5) -0.005(4) 0.018(4) 0.000(4) C65 0.038(7) 0.039(6) 0.055(7) -0.005(6) 0.024(6) -0.003(6) F1 0.18(2) 0.056(9) 0.102(17) -0.020(9) 0.125(19) -0.041(13) F2 0.052(11) 0.16(2) 0.057(9) 0.019(13) 0.007(8) -0.068(15) F3 0.081(14) 0.054(11) 0.134(17) 0.050(11) 0.077(13) 0.024(10) F1B 0.066(13) 0.091(16) 0.12(2) 0.037(13) 0.067(14) 0.011(12) F2B 0.14(3) 0.032(9) 0.15(2) -0.027(11) 0.11(2) -0.036(13) F3B 0.085(17) 0.15(3) 0.052(13) 0.017(15) 0.021(12) -0.066(17) C66 0.099(11) 0.041(8) 0.057(8) -0.014(6) 0.050(9) -0.008(8) F4 0.16(3) 0.052(10) 0.16(2) -0.036(12) 0.11(2) -0.016(15) F5 0.15(2) 0.080(12) 0.057(13) 0.001(9) 0.062(13) 0.035(13) F6 0.077(12) 0.21(3) 0.081(13) -0.006(17) 0.046(9) 0.057(16) F4B 0.103(15) 0.13(3) 0.067(13) -0.073(15) 0.049(11) -0.029(16) F5B 0.18(3) 0.053(13) 0.13(3) -0.012(13) 0.14(2) -0.023(17) F6B 0.126(18) 0.094(17) 0.075(11) 0.007(11) 0.066(12) 0.070(14) C67 0.020(4) 0.033(5) 0.033(5) -0.004(4) 0.018(4) -0.002(4) C68 0.038(5) 0.032(5) 0.034(5) -0.006(4) 0.018(4) -0.004(4) C69 0.049(6) 0.047(6) 0.031(5) -0.009(5) 0.025(5) -0.006(5) C70 0.058(6) 0.036(6) 0.046(6) 0.010(5) 0.037(5) 0.001(5) C71 0.046(5) 0.022(5) 0.040(6) -0.003(4) 0.028(5) -0.004(4) C72 0.029(5) 0.030(5) 0.030(5) -0.006(4) 0.015(4) 0.002(4) C73 0.087(10) 0.068(9) 0.042(7) -0.007(7) 0.043(8) -0.024(8) F7 0.13(2) 0.126(19) 0.025(13) 0.016(12) -0.020(13) -0.09(2) F8 0.112(14) 0.15(3) 0.069(14) -0.028(19) 0.054(11) 0.011(18) F9 0.120(18) 0.097(14) 0.032(11) 0.016(9) 0.009(10) 0.004(13) F7B 0.156(18) 0.085(18) 0.053(12) -0.036(11) 0.024(10) 0.021(13) F8B 0.20(3) 0.107(19) 0.034(9) -0.014(11) 0.061(15) -0.078(19) F9B 0.081(14) 0.15(2) 0.014(12) -0.017(13) 0.017(12) -0.025(13) C74 0.048(7) 0.043(6) 0.057(6) 0.007(5) 0.024(6) -0.009(5) F10 0.139(6) 0.039(3) 0.080(4) 0.009(3) 0.062(4) -0.017(3) F11 0.044(4) 0.052(4) 0.125(5) -0.001(3) 0.025(4) -0.016(3) F12 0.079(4) 0.038(3) 0.080(4) -0.020(3) 0.048(3) -0.009(3) C75 0.033(5) 0.019(4) 0.039(6) -0.003(4) 0.004(4) -0.003(4) C76 0.042(6) 0.028(5) 0.060(7) 0.003(4) 0.016(5) -0.001(4) C77 0.025(7) 0.040(6) 0.102(10) 0.007(6) -0.001(7) 0.000(5) C78 0.047(8) 0.035(6) 0.090(10) 0.000(6) -0.029(7) 0.000(5) C79 0.077(9) 0.039(6) 0.038(7) 0.001(5) -0.014(7) 0.008(6) C80 0.050(6) 0.040(5) 0.034(6) 0.003(4) 0.010(5) 0.001(4) C81 0.037(8) 0.051(8) 0.188(17) 0.007(9) 0.021(9) 0.005(6) F13 0.073(6) 0.130(8) 0.329(15) -0.046(9) 0.124(8) -0.012(5) F14 0.091(5) 0.082(5) 0.153(7) 0.025(5) 0.044(5) -0.021(4) F15 0.037(4) 0.262(12) 0.266(12) 0.174(10) 0.030(6) 0.040(6) C82 0.108(13) 0.159(16) 0.044(10) -0.020(10) -0.022(9) 0.069(12) F16 0.246(12) 0.255(12) 0.044(5) -0.019(6) -0.048(6) 0.125(10) F17 0.38(2) 0.182(10) 0.103(7) 0.001(7) 0.104(10) 0.140(12) F18 0.289(17) 0.49(3) 0.036(5) -0.033(9) 0.057(8) -0.193(18) C83 0.031(5) 0.025(5) 0.019(4) 0.007(4) 0.010(4) 0.004(4) C84 0.030(5) 0.033(5) 0.036(5) 0.002(4) 0.016(4) -0.005(4) C85 0.052(6) 0.034(5) 0.045(6) -0.008(4) 0.028(5) 0.000(5) C86 0.055(7) 0.037(6) 0.069(7) 0.004(5) 0.043(6) 0.010(5) C87 0.029(5) 0.040(6) 0.054(6) 0.003(5) 0.022(5) 0.000(4) C88 0.030(5) 0.032(5) 0.034(5) -0.001(4) 0.014(4) -0.002(4) C89 0.071(10) 0.057(8) 0.073(9) -0.013(7) 0.040(8) 0.003(7) F19 0.092(9) 0.081(8) 0.152(14) -0.081(10) 0.084(9) -0.040(7) F20 0.188(17) 0.044(7) 0.115(10) -0.011(6) 0.030(10) 0.044(9) F21 0.127(12) 0.102(8) 0.107(10) -0.061(8) 0.089(10) -0.028(8) F19B 0.13(3) 0.028(15) 0.11(3) -0.035(17) 0.07(2) -0.040(18) F20B 0.09(2) 0.11(3) 0.15(4) -0.05(3) 0.07(3) 0.00(2) F21B 0.17(4) 0.11(3) 0.10(3) -0.04(2) 0.02(3) 0.02(3) C90 0.041(7) 0.047(7) 0.129(11) 0.002(7) 0.041(8) 0.000(6) F22 0.083(5) 0.072(4) 0.238(9) -0.021(5) 0.119(6) -0.018(4) F23 0.049(4) 0.116(6) 0.143(7) -0.024(5) 0.014(5) -0.026(4) F24 0.072(4) 0.040(4) 0.257(10) -0.003(5) 0.088(5) -0.012(3) C1S 0.088(8) 0.116(14) 0.178(13) -0.111(12) 0.080(10) -0.041(10) C2S 0.091(10) 0.091(12) 0.182(13) -0.093(12) 0.086(9) -0.019(9) C3S 0.101(10) 0.055(10) 0.190(12) 0.012(11) 0.102(10) -0.006(10) C4S 0.111(10) 0.054(10) 0.191(14) 0.026(11) 0.099(10) 0.012(10) C5S 0.102(11) 0.048(9) 0.198(14) 0.015(12) 0.100(10) 0.008(10) C6S 0.091(9) 0.057(12) 0.197(13) -0.049(13) 0.096(10) -0.028(9) C1SB 0.106(12) 0.057(16) 0.186(16) -0.012(16) 0.089(15) -0.026(14) C2SB 0.106(14) 0.054(17) 0.195(17) 0.010(17) 0.100(13) -0.004(16) C3SB 0.121(16) 0.058(18) 0.176(17) 0.015(18) 0.101(13) 0.011(18) C4SB 0.113(13) 0.067(18) 0.171(17) 0.006(18) 0.093(15) -0.010(19) C5SB 0.108(14) 0.067(18) 0.175(18) -0.001(18) 0.094(13) -0.013(18) C6SB 0.109(14) 0.044(17) 0.184(17) -0.025(17) 0.092(14) -0.016(16) _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 O2 1.909(5) . ? Zn1 N2 2.000(5) . ? Zn1 N1 2.014(6) . ? Zn1 O3 2.120(5) . ? Zn1 O1 2.337(5) . ? P1 N1 1.591(6) . ? P1 C34 1.795(4) . ? P1 C40 1.798(4) . ? P1 C11 1.813(8) . ? P2 N2 1.598(6) . ? P2 C13 1.796(4) . ? P2 C19 1.801(4) . ? P2 C2 1.807(7) . ? N1 C46 1.435(9) . ? N2 C25 1.465(9) . ? O1 C1 1.386(8) . ? O1 C12 1.394(8) . ? C1 C2 1.392(10) . ? C1 C6 1.395(10) . ? C2 C3 1.376(10) . ? C3 C4 1.395(10) . ? C3 H3 0.9500 . ? C4 C5 1.376(10) . ? C4 H4 0.9500 . ? C5 C6 1.394(10) . ? C5 H5 0.9500 . ? C6 C7 1.453(10) . ? C7 C12 1.383(10) . ? C7 C8 1.386(10) . ? C8 C9 1.385(11) . ? C8 H8 0.9500 . ? C9 C10 1.385(11) . ? C9 H9 0.9500 . ? C10 C11 1.399(10) . ? C10 H10 0.9500 . ? C11 C12 1.378(10) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.368(10) . ? C25 C30 1.381(10) . ? C26 C27 1.392(11) . ? C26 H26 0.9500 . ? C27 C28 1.373(12) . ? C27 H27 0.9500 . ? C28 C29 1.376(12) . ? C28 C31 1.494(12) . ? C29 C30 1.398(11) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C33 1.515(13) . ? C31 C32 1.517(13) . ? C31 H31 1.0000 . ? 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 C35 1.3900 . ? C34 C39 1.3900 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 C37 1.3900 . ? C36 H36 0.9500 . ? C37 C38 1.3900 . ? C37 H37 0.9500 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 C45 1.3900 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C51 1.372(10) . ? C46 C47 1.379(10) . ? C47 C48 1.377(11) . ? C47 H47 0.9500 . ? C48 C49 1.370(13) . ? C48 H48 0.9500 . ? C49 C50 1.377(12) . ? C49 C52 1.523(18) . ? C49 C52B 1.60(3) . ? C50 C51 1.370(11) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.50(2) . ? C52 C54 1.53(4) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C52B C54B 1.51(6) . ? C52B H52B 1.0000 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C55 O2 1.375(10) . ? C55 C56 1.436(18) . ? C55 C57 1.517(13) . ? C55 H55 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? O3 C57 1.193(9) . ? C57 O4 1.311(10) . ? O4 C58 1.452(13) . ? C58 H58D 0.9800 . ? C58 H58E 0.9800 . ? C58 H58F 0.9800 . ? B1 C75 1.621(12) . ? B1 C67 1.644(11) . ? B1 C59 1.648(11) . ? B1 C83 1.653(11) . ? C59 C60 1.401(10) . ? C59 C64 1.417(10) . ? C60 C61 1.390(10) . ? C60 H60 0.9500 . ? C61 C62 1.363(11) . ? C61 C65 1.506(11) . ? C62 C63 1.381(11) . ? C62 H62 0.9500 . ? C63 C64 1.388(10) . ? C63 C66 1.515(12) . ? C64 H64 0.9500 . ? C65 F3B 1.21(2) . ? C65 F2 1.264(17) . ? C65 F2B 1.311(17) . ? C65 F1B 1.32(2) . ? C65 F1 1.33(2) . ? C65 F3 1.350(16) . ? C66 F5B 1.15(2) . ? C66 F4 1.27(3) . ? C66 F6 1.32(2) . ? C66 F4B 1.32(3) . ? C66 F5 1.38(3) . ? C66 F6B 1.41(2) . ? C67 C68 1.390(10) . ? C67 C72 1.410(10) . ? C68 C69 1.380(11) . ? C68 H68 0.9500 . ? C69 C70 1.384(11) . ? C69 C73 1.520(12) . ? C70 C71 1.382(11) . ? C70 H70 0.9500 . ? C71 C72 1.368(10) . ? C71 C74 1.493(11) . ? C72 H72 0.9500 . ? C73 F8 1.22(2) . ? C73 F8B 1.25(2) . ? C73 F7 1.25(3) . ? C73 F9B 1.31(3) . ? C73 F9 1.41(2) . ? C73 F7B 1.44(2) . ? C74 F11 1.317(10) . ? C74 F12 1.332(10) . ? C74 F10 1.341(10) . ? C75 C76 1.385(11) . ? C75 C80 1.402(11) . ? C76 C77 1.374(13) . ? C76 H76 0.9500 . ? C77 C78 1.364(15) . ? C77 C81 1.498(17) . ? C78 C79 1.366(15) . ? C78 H78 0.9500 . ? C79 C80 1.386(13) . ? C79 C82 1.500(18) . ? C80 H80 0.9500 . ? C81 F14 1.300(13) . ? C81 F15 1.315(14) . ? C81 F13 1.317(17) . ? C82 F18 1.21(2) . ? C82 F17 1.284(18) . ? C82 F16 1.286(15) . ? C83 C88 1.396(10) . ? C83 C84 1.402(10) . ? C84 C85 1.393(11) . ? C84 H84 0.9500 . ? C85 C86 1.375(11) . ? C85 C89 1.506(13) . ? C86 C87 1.384(11) . ? C86 H86 0.9500 . ? C87 C88 1.373(10) . ? C87 C90 1.475(12) . ? C88 H88 0.9500 . ? C89 F21B 1.22(4) . ? C89 F20B 1.24(4) . ? C89 F20 1.296(17) . ? C89 F19 1.312(16) . ? C89 F21 1.328(15) . ? C89 F19B 1.37(3) . ? C90 F24 1.308(11) . ? C90 F23 1.333(13) . ? C90 F22 1.351(12) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S H1S 0.9500 . ? C2S C3S 1.3900 . ? C2S H2S 0.9500 . ? C3S C4S 1.3900 . ? C3S H3S 0.9500 . ? C4S C5S 1.3900 . ? C4S H4S 0.9500 . ? C5S C6S 1.3900 . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? C1SB C2SB 1.3900 . ? C1SB C6SB 1.3900 . ? C1SB H1SB 0.9500 . ? C2SB C3SB 1.3900 . ? C2SB H2SB 0.9500 . ? C3SB C4SB 1.3900 . ? C3SB H3SB 0.9500 . ? C4SB C5SB 1.3900 . ? C4SB H4SB 0.9500 . ? C5SB C6SB 1.3900 . ? C5SB H5SB 0.9500 . ? C6SB H6SB 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 O2 Zn1 N2 119.1(2) . . ? O2 Zn1 N1 119.8(2) . . ? N2 Zn1 N1 118.3(2) . . ? O2 Zn1 O3 83.6(2) . . ? N2 Zn1 O3 101.3(2) . . ? N1 Zn1 O3 101.7(2) . . ? O2 Zn1 O1 86.64(19) . . ? N2 Zn1 O1 86.3(2) . . ? N1 Zn1 O1 80.4(2) . . ? O3 Zn1 O1 169.77(19) . . ? N1 P1 C34 115.1(3) . . ? N1 P1 C40 108.2(3) . . ? C34 P1 C40 107.3(2) . . ? N1 P1 C11 113.0(3) . . ? C34 P1 C11 103.9(3) . . ? C40 P1 C11 109.0(3) . . ? N2 P2 C13 111.5(3) . . ? N2 P2 C19 113.7(3) . . ? C13 P2 C19 107.7(3) . . ? N2 P2 C2 112.2(3) . . ? C13 P2 C2 107.9(3) . . ? C19 P2 C2 103.4(3) . . ? C46 N1 P1 121.5(5) . . ? C46 N1 Zn1 116.7(4) . . ? P1 N1 Zn1 116.9(3) . . ? C25 N2 P2 114.6(4) . . ? C25 N2 Zn1 111.5(4) . . ? P2 N2 Zn1 133.4(3) . . ? C1 O1 C12 106.6(5) . . ? C1 O1 Zn1 124.1(4) . . ? C12 O1 Zn1 120.8(4) . . ? O1 C1 C2 125.1(6) . . ? O1 C1 C6 110.8(6) . . ? C2 C1 C6 124.0(7) . . ? C3 C2 C1 114.9(7) . . ? C3 C2 P2 118.7(6) . . ? C1 C2 P2 126.4(6) . . ? C2 C3 C4 123.0(7) . . ? C2 C3 H3 118.5 . . ? C4 C3 H3 118.5 . . ? C5 C4 C3 120.8(7) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 118.4(7) . . ? C4 C5 H5 120.8 . . ? C6 C5 H5 120.8 . . ? C5 C6 C1 118.9(7) . . ? C5 C6 C7 135.8(7) . . ? C1 C6 C7 105.4(6) . . ? C12 C7 C8 118.3(7) . . ? C12 C7 C6 107.1(6) . . ? C8 C7 C6 134.6(7) . . ? C9 C8 C7 118.8(7) . . ? C9 C8 H8 120.6 . . ? C7 C8 H8 120.6 . . ? C8 C9 C10 120.8(7) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C9 C10 C11 122.3(7) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C12 C11 C10 114.3(7) . . ? C12 C11 P1 122.5(6) . . ? C10 C11 P1 123.1(6) . . ? C11 C12 C7 125.5(7) . . ? C11 C12 O1 124.4(7) . . ? C7 C12 O1 110.1(6) . . ? C14 C13 C18 120.0 . . ? C14 C13 P2 120.1(3) . . ? C18 C13 P2 119.0(3) . . ? C15 C14 C13 120.0 . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 117.0(3) . . ? C24 C19 P2 122.8(3) . . ? C21 C20 C19 120.0 . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C22 120.0 . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 120.2(7) . . ? C26 C25 N2 120.4(7) . . ? C30 C25 N2 119.3(7) . . ? C25 C26 C27 119.2(8) . . ? C25 C26 H26 120.4 . . ? C27 C26 H26 120.4 . . ? C28 C27 C26 122.9(8) . . ? C28 C27 H27 118.5 . . ? C26 C27 H27 118.5 . . ? C27 C28 C29 116.1(8) . . ? C27 C28 C31 123.7(8) . . ? C29 C28 C31 120.2(9) . . ? C28 C29 C30 123.0(8) . . ? C28 C29 H29 118.5 . . ? C30 C29 H29 118.5 . . ? C25 C30 C29 118.4(8) . . ? C25 C30 H30 120.8 . . ? C29 C30 H30 120.8 . . ? C28 C31 C33 111.8(8) . . ? C28 C31 C32 112.4(8) . . ? C33 C31 C32 111.5(10) . . ? C28 C31 H31 106.9 . . ? C33 C31 H31 106.9 . . ? C32 C31 H31 106.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C39 120.0 . . ? C35 C34 P1 118.5(3) . . ? C39 C34 P1 121.4(3) . . ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C37 120.0 . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C38 C37 C36 120.0 . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C39 C38 C37 120.0 . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C38 C39 C34 120.0 . . ? C38 C39 H39 120.0 . . ? C34 C39 H39 120.0 . . ? C41 C40 C45 120.0 . . ? C41 C40 P1 122.4(3) . . ? C45 C40 P1 117.4(3) . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C40 120.0 . . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? C51 C46 C47 117.1(7) . . ? C51 C46 N1 122.6(6) . . ? C47 C46 N1 120.1(7) . . ? C48 C47 C46 121.1(8) . . ? C48 C47 H47 119.5 . . ? C46 C47 H47 119.5 . . ? C49 C48 C47 121.9(9) . . ? C49 C48 H48 119.0 . . ? C47 C48 H48 119.0 . . ? C48 C49 C50 116.5(8) . . ? C48 C49 C52 113.6(15) . . ? C50 C49 C52 130.0(16) . . ? C48 C49 C52B 136(2) . . ? C50 C49 C52B 107(2) . . ? C52 C49 C52B 23.6(12) . . ? C51 C50 C49 122.1(8) . . ? C51 C50 H50 119.0 . . ? C49 C50 H50 119.0 . . ? C50 C51 C46 121.3(7) . . ? C50 C51 H51 119.4 . . ? C46 C51 H51 119.4 . . ? C53 C52 C49 110.0(15) . . ? C53 C52 C54 116(3) . . ? C49 C52 C54 107(2) . . ? C53 C52 H52 107.8 . . ? C49 C52 H52 107.8 . . ? C54 C52 H52 107.8 . . ? C54B C52B C49 111(3) . . ? C54B C52B H52B 106.0 . . ? C49 C52B H52B 106.0 . . ? C52B C54B H54D 109.5 . . ? C52B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C52B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? O2 C55 C56 115.5(10) . . ? O2 C55 C57 111.9(8) . . ? C56 C55 C57 122.7(11) . . ? O2 C55 H55 100.6 . . ? C56 C55 H55 100.6 . . ? C57 C55 H55 100.6 . . ? H56D C56B H56E 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? C55 O2 Zn1 113.7(5) . . ? C57 O3 Zn1 107.7(5) . . ? O3 C57 O4 121.5(8) . . ? O3 C57 C55 122.7(8) . . ? O4 C57 C55 115.7(8) . . ? C57 O4 C58 115.8(8) . . ? O4 C58 H58D 109.5 . . ? O4 C58 H58E 109.5 . . ? H58D C58 H58E 109.5 . . ? O4 C58 H58F 109.5 . . ? H58D C58 H58F 109.5 . . ? H58E C58 H58F 109.5 . . ? C75 B1 C67 112.1(6) . . ? C75 B1 C59 104.5(6) . . ? C67 B1 C59 113.8(6) . . ? C75 B1 C83 111.9(6) . . ? C67 B1 C83 102.3(6) . . ? C59 B1 C83 112.4(6) . . ? C60 C59 C64 115.8(7) . . ? C60 C59 B1 121.3(7) . . ? C64 C59 B1 122.8(7) . . ? C61 C60 C59 122.0(7) . . ? C61 C60 H60 119.0 . . ? C59 C60 H60 119.0 . . ? C62 C61 C60 121.0(7) . . ? C62 C61 C65 119.6(7) . . ? C60 C61 C65 119.4(7) . . ? C61 C62 C63 119.0(7) . . ? C61 C62 H62 120.5 . . ? C63 C62 H62 120.5 . . ? C62 C63 C64 120.9(7) . . ? C62 C63 C66 119.8(8) . . ? C64 C63 C66 119.3(8) . . ? C63 C64 C59 121.3(7) . . ? C63 C64 H64 119.3 . . ? C59 C64 H64 119.3 . . ? F3B C65 F2 130.4(15) . . ? F3B C65 F2B 111.1(18) . . ? F2 C65 F2B 60.3(13) . . ? F3B C65 F1B 108.0(17) . . ? F2 C65 F1B 44.3(12) . . ? F2B C65 F1B 103.6(16) . . ? F3B C65 F1 37.5(15) . . ? F2 C65 F1 106.1(14) . . ? F2B C65 F1 129.1(14) . . ? F1B C65 F1 71.6(14) . . ? F3B C65 F3 68.5(16) . . ? F2 C65 F3 104.7(14) . . ? F2B C65 F3 48.2(12) . . ? F1B C65 F3 138.6(12) . . ? F1 C65 F3 101.7(15) . . ? F3B C65 C61 112.0(14) . . ? F2 C65 C61 115.9(11) . . ? F2B C65 C61 112.8(11) . . ? F1B C65 C61 108.8(12) . . ? F1 C65 C61 116.6(11) . . ? F3 C65 C61 110.4(9) . . ? F5B C66 F4 121(3) . . ? F5B C66 F6 65.2(19) . . ? F4 C66 F6 110.0(19) . . ? F5B C66 F4B 116(2) . . ? F4 C66 F4B 25(2) . . ? F6 C66 F4B 133(2) . . ? F5B C66 F5 35(2) . . ? F4 C66 F5 102.3(18) . . ? F6 C66 F5 99.1(19) . . ? F4B C66 F5 87(2) . . ? F5B C66 F6B 108(2) . . ? F4 C66 F6B 74.6(18) . . ? F6 C66 F6B 45.7(15) . . ? F4B C66 F6B 99.6(17) . . ? F5 C66 F6B 135.3(17) . . ? F5B C66 C63 116.4(15) . . ? F4 C66 C63 118.0(18) . . ? F6 C66 C63 113.6(12) . . ? F4B C66 C63 106.9(17) . . ? F5 C66 C63 111.6(15) . . ? F6B C66 C63 108.6(12) . . ? C68 C67 C72 114.8(7) . . ? C68 C67 B1 123.7(7) . . ? C72 C67 B1 121.1(7) . . ? C69 C68 C67 122.4(7) . . ? C69 C68 H68 118.8 . . ? C67 C68 H68 118.8 . . ? C68 C69 C70 121.3(8) . . ? C68 C69 C73 119.5(8) . . ? C70 C69 C73 119.2(8) . . ? C71 C70 C69 117.7(7) . . ? C71 C70 H70 121.1 . . ? C69 C70 H70 121.1 . . ? C72 C71 C70 120.5(7) . . ? C72 C71 C74 119.4(7) . . ? C70 C71 C74 120.1(8) . . ? C71 C72 C67 123.2(7) . . ? C71 C72 H72 118.4 . . ? C67 C72 H72 118.4 . . ? F8 C73 F8B 62.4(15) . . ? F8 C73 F7 117(2) . . ? F8B C73 F7 128(2) . . ? F8 C73 F9B 123(2) . . ? F8B C73 F9B 109(2) . . ? F7 C73 F9B 22(3) . . ? F8 C73 F9 103.5(18) . . ? F8B C73 F9 41.9(15) . . ? F7 C73 F9 102(2) . . ? F9B C73 F9 80(2) . . ? F8 C73 F7B 43.5(17) . . ? F8B C73 F7B 103.8(19) . . ? F7 C73 F7B 83(2) . . ? F9B C73 F7B 99.2(19) . . ? F9 C73 F7B 139.5(13) . . ? F8 C73 C69 114.9(14) . . ? F8B C73 C69 116.7(12) . . ? F7 C73 C69 109.7(17) . . ? F9B C73 C69 117.5(13) . . ? F9 C73 C69 107.6(14) . . ? F7B C73 C69 108.3(12) . . ? F11 C74 F12 106.1(8) . . ? F11 C74 F10 106.9(7) . . ? F12 C74 F10 106.1(7) . . ? F11 C74 C71 113.4(8) . . ? F12 C74 C71 111.3(7) . . ? F10 C74 C71 112.6(8) . . ? C76 C75 C80 115.8(8) . . ? C76 C75 B1 121.0(8) . . ? C80 C75 B1 123.0(7) . . ? C77 C76 C75 122.3(10) . . ? C77 C76 H76 118.9 . . ? C75 C76 H76 118.9 . . ? C78 C77 C76 121.6(11) . . ? C78 C77 C81 119.7(12) . . ? C76 C77 C81 118.7(13) . . ? C77 C78 C79 117.6(10) . . ? C77 C78 H78 121.2 . . ? C79 C78 H78 121.2 . . ? C78 C79 C80 121.9(10) . . ? C78 C79 C82 119.7(12) . . ? C80 C79 C82 118.3(12) . . ? C79 C80 C75 120.8(9) . . ? C79 C80 H80 119.6 . . ? C75 C80 H80 119.6 . . ? F14 C81 F15 107.7(10) . . ? F14 C81 F13 103.7(15) . . ? F15 C81 F13 102.6(12) . . ? F14 C81 C77 114.7(11) . . ? F15 C81 C77 113.7(14) . . ? F13 C81 C77 113.4(11) . . ? F18 C82 F17 104.7(17) . . ? F18 C82 F16 104.7(19) . . ? F17 C82 F16 101.5(15) . . ? F18 C82 C79 116.8(16) . . ? F17 C82 C79 111.9(16) . . ? F16 C82 C79 115.6(14) . . ? C88 C83 C84 115.2(7) . . ? C88 C83 B1 124.2(7) . . ? C84 C83 B1 120.3(7) . . ? C85 C84 C83 122.4(7) . . ? C85 C84 H84 118.8 . . ? C83 C84 H84 118.8 . . ? C86 C85 C84 120.3(8) . . ? C86 C85 C89 118.7(9) . . ? C84 C85 C89 120.9(9) . . ? C85 C86 C87 118.4(8) . . ? C85 C86 H86 120.8 . . ? C87 C86 H86 120.8 . . ? C88 C87 C86 120.9(8) . . ? C88 C87 C90 118.6(8) . . ? C86 C87 C90 120.5(8) . . ? C87 C88 C83 122.7(7) . . ? C87 C88 H88 118.7 . . ? C83 C88 H88 118.7 . . ? F21B C89 F20B 110(3) . . ? F21B C89 F20 135(2) . . ? F20B C89 F20 44(3) . . ? F21B C89 F19 55(3) . . ? F20B C89 F19 133(2) . . ? F20 C89 F19 111.1(13) . . ? F21B C89 F21 53(4) . . ? F20B C89 F21 62(3) . . ? F20 C89 F21 103.3(14) . . ? F19 C89 F21 103.8(13) . . ? F21B C89 F19B 107(3) . . ? F20B C89 F19B 108(3) . . ? F20 C89 F19B 66(2) . . ? F19 C89 F19B 53(2) . . ? F21 C89 F19B 141.3(16) . . ? F21B C89 C85 111(2) . . ? F20B C89 C85 113(2) . . ? F20 C89 C85 112.9(11) . . ? F19 C89 C85 113.9(10) . . ? F21 C89 C85 110.9(10) . . ? F19B C89 C85 107.3(15) . . ? F24 C90 F23 105.4(10) . . ? F24 C90 F22 107.1(9) . . ? F23 C90 F22 103.4(9) . . ? F24 C90 C87 114.4(9) . . ? F23 C90 C87 112.5(9) . . ? F22 C90 C87 113.2(10) . . ? C2S C1S C6S 120.0 . . ? C2S C1S H1S 120.0 . . ? C6S C1S H1S 120.0 . . ? C3S C2S C1S 120.0 . . ? C3S C2S H2S 120.0 . . ? C1S C2S H2S 120.0 . . ? C4S C3S C2S 120.0 . . ? C4S C3S H3S 120.0 . . ? C2S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S H5S 120.0 . . ? C6S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? C2SB C1SB C6SB 120.0 . . ? C2SB C1SB H1SB 120.0 . . ? C6SB C1SB H1SB 120.0 . . ? C1SB C2SB C3SB 120.0 . . ? C1SB C2SB H2SB 120.0 . . ? C3SB C2SB H2SB 120.0 . . ? C2SB C3SB C4SB 120.0 . . ? C2SB C3SB H3SB 120.0 . . ? C4SB C3SB H3SB 120.0 . . ? C3SB C4SB C5SB 120.0 . . ? C3SB C4SB H4SB 120.0 . . ? C5SB C4SB H4SB 120.0 . . ? C6SB C5SB C4SB 120.0 . . ? C6SB C5SB H5SB 120.0 . . ? C4SB C5SB H5SB 120.0 . . ? C5SB C6SB C1SB 120.0 . . ? C5SB C6SB H6SB 120.0 . . ? C1SB C6SB H6SB 120.0 . . ? 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 C34 P1 N1 C46 -18.8(6) . . . . ? C40 P1 N1 C46 -138.8(5) . . . . ? C11 P1 N1 C46 100.4(6) . . . . ? C34 P1 N1 Zn1 -173.5(3) . . . . ? C40 P1 N1 Zn1 66.5(4) . . . . ? C11 P1 N1 Zn1 -54.3(4) . . . . ? O2 Zn1 N1 C46 -171.9(4) . . . . ? N2 Zn1 N1 C46 -11.0(6) . . . . ? O3 Zn1 N1 C46 98.8(5) . . . . ? O1 Zn1 N1 C46 -91.4(5) . . . . ? O2 Zn1 N1 P1 -16.0(4) . . . . ? N2 Zn1 N1 P1 144.9(3) . . . . ? O3 Zn1 N1 P1 -105.3(3) . . . . ? O1 Zn1 N1 P1 64.5(3) . . . . ? C13 P2 N2 C25 -53.1(6) . . . . ? C19 P2 N2 C25 68.8(6) . . . . ? C2 P2 N2 C25 -174.2(5) . . . . ? C13 P2 N2 Zn1 136.1(4) . . . . ? C19 P2 N2 Zn1 -101.9(5) . . . . ? C2 P2 N2 Zn1 15.0(6) . . . . ? O2 Zn1 N2 C25 -116.5(5) . . . . ? N1 Zn1 N2 C25 82.4(5) . . . . ? O3 Zn1 N2 C25 -27.6(5) . . . . ? O1 Zn1 N2 C25 159.4(5) . . . . ? O2 Zn1 N2 P2 54.4(5) . . . . ? N1 Zn1 N2 P2 -106.6(5) . . . . ? O3 Zn1 N2 P2 143.4(5) . . . . ? O1 Zn1 N2 P2 -29.6(5) . . . . ? O2 Zn1 O1 C1 -80.6(5) . . . . ? N2 Zn1 O1 C1 38.8(5) . . . . ? N1 Zn1 O1 C1 158.4(5) . . . . ? O3 Zn1 O1 C1 -98.9(11) . . . . ? O2 Zn1 O1 C12 63.0(5) . . . . ? N2 Zn1 O1 C12 -177.5(5) . . . . ? N1 Zn1 O1 C12 -57.9(5) . . . . ? O3 Zn1 O1 C12 44.8(13) . . . . ? C12 O1 C1 C2 179.3(7) . . . . ? Zn1 O1 C1 C2 -32.8(9) . . . . ? C12 O1 C1 C6 0.3(7) . . . . ? Zn1 O1 C1 C6 148.2(4) . . . . ? O1 C1 C2 C3 -177.5(6) . . . . ? C6 C1 C2 C3 1.4(11) . . . . ? O1 C1 C2 P2 4.4(11) . . . . ? C6 C1 C2 P2 -176.7(6) . . . . ? N2 P2 C2 C3 -170.5(6) . . . . ? C13 P2 C2 C3 66.4(7) . . . . ? C19 P2 C2 C3 -47.5(7) . . . . ? N2 P2 C2 C1 7.5(8) . . . . ? C13 P2 C2 C1 -115.6(6) . . . . ? C19 P2 C2 C1 130.5(6) . . . . ? C1 C2 C3 C4 -1.2(11) . . . . ? P2 C2 C3 C4 177.0(6) . . . . ? C2 C3 C4 C5 -0.4(12) . . . . ? C3 C4 C5 C6 2.1(11) . . . . ? C4 C5 C6 C1 -1.9(11) . . . . ? C4 C5 C6 C7 177.3(8) . . . . ? O1 C1 C6 C5 179.2(6) . . . . ? C2 C1 C6 C5 0.2(11) . . . . ? O1 C1 C6 C7 -0.2(8) . . . . ? C2 C1 C6 C7 -179.2(7) . . . . ? C5 C6 C7 C12 -179.2(8) . . . . ? C1 C6 C7 C12 0.1(8) . . . . ? C5 C6 C7 C8 -1.5(15) . . . . ? C1 C6 C7 C8 177.8(8) . . . . ? C12 C7 C8 C9 0.5(11) . . . . ? C6 C7 C8 C9 -177.0(8) . . . . ? C7 C8 C9 C10 0.5(12) . . . . ? C8 C9 C10 C11 -1.6(12) . . . . ? C9 C10 C11 C12 1.5(11) . . . . ? C9 C10 C11 P1 178.6(6) . . . . ? N1 P1 C11 C12 7.9(7) . . . . ? C34 P1 C11 C12 133.4(6) . . . . ? C40 P1 C11 C12 -112.4(6) . . . . ? N1 P1 C11 C10 -169.0(6) . . . . ? C34 P1 C11 C10 -43.5(7) . . . . ? C40 P1 C11 C10 70.7(7) . . . . ? C10 C11 C12 C7 -0.5(11) . . . . ? P1 C11 C12 C7 -177.6(6) . . . . ? C10 C11 C12 O1 176.7(6) . . . . ? P1 C11 C12 O1 -0.4(10) . . . . ? C8 C7 C12 C11 -0.5(11) . . . . ? C6 C7 C12 C11 177.6(7) . . . . ? C8 C7 C12 O1 -178.0(6) . . . . ? C6 C7 C12 O1 0.1(8) . . . . ? C1 O1 C12 C11 -177.8(7) . . . . ? Zn1 O1 C12 C11 33.0(9) . . . . ? C1 O1 C12 C7 -0.2(7) . . . . ? Zn1 O1 C12 C7 -149.4(5) . . . . ? N2 P2 C13 C14 75.6(4) . . . . ? C19 P2 C13 C14 -49.8(4) . . . . ? C2 P2 C13 C14 -160.8(3) . . . . ? N2 P2 C13 C18 -93.9(4) . . . . ? C19 P2 C13 C18 140.7(3) . . . . ? C2 P2 C13 C18 29.7(4) . . . . ? C18 C13 C14 C15 0.0 . . . . ? P2 C13 C14 C15 -169.4(4) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? P2 C13 C18 C17 169.6(4) . . . . ? N2 P2 C19 C20 39.0(4) . . . . ? C13 P2 C19 C20 163.0(3) . . . . ? C2 P2 C19 C20 -82.9(4) . . . . ? N2 P2 C19 C24 -146.3(3) . . . . ? C13 P2 C19 C24 -22.2(4) . . . . ? C2 P2 C19 C24 91.8(4) . . . . ? C24 C19 C20 C21 0.0 . . . . ? P2 C19 C20 C21 174.9(4) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? P2 C19 C24 C23 -174.6(4) . . . . ? P2 N2 C25 C26 92.4(7) . . . . ? Zn1 N2 C25 C26 -94.9(7) . . . . ? P2 N2 C25 C30 -87.5(7) . . . . ? Zn1 N2 C25 C30 85.2(7) . . . . ? C30 C25 C26 C27 1.2(11) . . . . ? N2 C25 C26 C27 -178.7(7) . . . . ? C25 C26 C27 C28 -0.4(12) . . . . ? C26 C27 C28 C29 -1.6(12) . . . . ? C26 C27 C28 C31 179.1(8) . . . . ? C27 C28 C29 C30 3.0(13) . . . . ? C31 C28 C29 C30 -177.7(8) . . . . ? C26 C25 C30 C29 0.0(11) . . . . ? N2 C25 C30 C29 180.0(7) . . . . ? C28 C29 C30 C25 -2.3(12) . . . . ? C27 C28 C31 C33 -118.3(11) . . . . ? C29 C28 C31 C33 62.5(13) . . . . ? C27 C28 C31 C32 115.4(10) . . . . ? C29 C28 C31 C32 -63.8(11) . . . . ? N1 P1 C34 C35 79.0(4) . . . . ? C40 P1 C34 C35 -160.6(3) . . . . ? C11 P1 C34 C35 -45.1(4) . . . . ? N1 P1 C34 C39 -103.0(4) . . . . ? C40 P1 C34 C39 17.5(4) . . . . ? C11 P1 C34 C39 132.9(4) . . . . ? C39 C34 C35 C36 0.0 . . . . ? P1 C34 C35 C36 178.1(4) . . . . ? C34 C35 C36 C37 0.0 . . . . ? C35 C36 C37 C38 0.0 . . . . ? C36 C37 C38 C39 0.0 . . . . ? C37 C38 C39 C34 0.0 . . . . ? C35 C34 C39 C38 0.0 . . . . ? P1 C34 C39 C38 -178.0(4) . . . . ? N1 P1 C40 C41 -155.0(3) . . . . ? C34 P1 C40 C41 80.3(4) . . . . ? C11 P1 C40 C41 -31.7(4) . . . . ? N1 P1 C40 C45 30.1(4) . . . . ? C34 P1 C40 C45 -94.7(3) . . . . ? C11 P1 C40 C45 153.4(3) . . . . ? C45 C40 C41 C42 0.0 . . . . ? P1 C40 C41 C42 -174.8(4) . . . . ? C40 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C40 0.0 . . . . ? C41 C40 C45 C44 0.0 . . . . ? P1 C40 C45 C44 175.1(4) . . . . ? P1 N1 C46 C51 -89.4(8) . . . . ? Zn1 N1 C46 C51 65.3(8) . . . . ? P1 N1 C46 C47 95.2(8) . . . . ? Zn1 N1 C46 C47 -110.1(7) . . . . ? C51 C46 C47 C48 0.0(12) . . . . ? N1 C46 C47 C48 175.6(8) . . . . ? C46 C47 C48 C49 2.0(15) . . . . ? C47 C48 C49 C50 -3.1(15) . . . . ? C47 C48 C49 C52 177.1(12) . . . . ? C47 C48 C49 C52B -172(2) . . . . ? C48 C49 C50 C51 2.3(14) . . . . ? C52 C49 C50 C51 -178.0(13) . . . . ? C52B C49 C50 C51 174.2(15) . . . . ? C49 C50 C51 C46 -0.4(14) . . . . ? C47 C46 C51 C50 -0.8(12) . . . . ? N1 C46 C51 C50 -176.3(7) . . . . ? C48 C49 C52 C53 -135.2(18) . . . . ? C50 C49 C52 C53 45(3) . . . . ? C52B C49 C52 C53 64(4) . . . . ? C48 C49 C52 C54 98(3) . . . . ? C50 C49 C52 C54 -82(3) . . . . ? C52B C49 C52 C54 -63(4) . . . . ? C48 C49 C52B C54B 26(6) . . . . ? C50 C49 C52B C54B -143(4) . . . . ? C52 C49 C52B C54B 52(5) . . . . ? C56 C55 O2 Zn1 -146.9(12) . . . . ? C57 C55 O2 Zn1 0.0(12) . . . . ? N2 Zn1 O2 C55 97.2(7) . . . . ? N1 Zn1 O2 C55 -102.1(7) . . . . ? O3 Zn1 O2 C55 -2.2(7) . . . . ? O1 Zn1 O2 C55 -179.0(7) . . . . ? O2 Zn1 O3 C57 4.6(6) . . . . ? N2 Zn1 O3 C57 -113.9(6) . . . . ? N1 Zn1 O3 C57 123.7(6) . . . . ? O1 Zn1 O3 C57 22.9(14) . . . . ? Zn1 O3 C57 O4 173.0(9) . . . . ? Zn1 O3 C57 C55 -6.1(12) . . . . ? O2 C55 C57 O3 4.7(15) . . . . ? C56 C55 C57 O3 148.8(14) . . . . ? O2 C55 C57 O4 -174.5(10) . . . . ? C56 C55 C57 O4 -30.5(19) . . . . ? O3 C57 O4 C58 -1.7(16) . . . . ? C55 C57 O4 C58 177.6(11) . . . . ? C75 B1 C59 C60 80.8(8) . . . . ? C67 B1 C59 C60 -156.6(6) . . . . ? C83 B1 C59 C60 -40.8(10) . . . . ? C75 B1 C59 C64 -95.1(8) . . . . ? C67 B1 C59 C64 27.5(10) . . . . ? C83 B1 C59 C64 143.3(7) . . . . ? C64 C59 C60 C61 -2.7(10) . . . . ? B1 C59 C60 C61 -178.9(7) . . . . ? C59 C60 C61 C62 0.9(11) . . . . ? C59 C60 C61 C65 -177.9(7) . . . . ? C60 C61 C62 C63 1.7(12) . . . . ? C65 C61 C62 C63 -179.4(8) . . . . ? C61 C62 C63 C64 -2.4(12) . . . . ? C61 C62 C63 C66 176.7(8) . . . . ? C62 C63 C64 C59 0.5(12) . . . . ? C66 C63 C64 C59 -178.6(8) . . . . ? C60 C59 C64 C63 2.0(11) . . . . ? B1 C59 C64 C63 178.1(7) . . . . ? C62 C61 C65 F3B 123(3) . . . . ? C60 C61 C65 F3B -58(3) . . . . ? C62 C61 C65 F2 -70(3) . . . . ? C60 C61 C65 F2 109(2) . . . . ? C62 C61 C65 F2B -3(3) . . . . ? C60 C61 C65 F2B 176(3) . . . . ? C62 C61 C65 F1B -117(2) . . . . ? C60 C61 C65 F1B 61(2) . . . . ? C62 C61 C65 F1 164(2) . . . . ? C60 C61 C65 F1 -17(2) . . . . ? C62 C61 C65 F3 49(2) . . . . ? C60 C61 C65 F3 -132.2(19) . . . . ? C62 C63 C66 F5B -175(3) . . . . ? C64 C63 C66 F5B 5(4) . . . . ? C62 C63 C66 F4 29(2) . . . . ? C64 C63 C66 F4 -152(2) . . . . ? C62 C63 C66 F6 -102(3) . . . . ? C64 C63 C66 F6 77(3) . . . . ? C62 C63 C66 F4B 54(2) . . . . ? C64 C63 C66 F4B -127(2) . . . . ? C62 C63 C66 F5 147.3(18) . . . . ? C64 C63 C66 F5 -34(2) . . . . ? C62 C63 C66 F6B -53(2) . . . . ? C64 C63 C66 F6B 126(2) . . . . ? C75 B1 C67 C68 150.6(7) . . . . ? C59 B1 C67 C68 32.3(10) . . . . ? C83 B1 C67 C68 -89.3(8) . . . . ? C75 B1 C67 C72 -37.0(9) . . . . ? C59 B1 C67 C72 -155.4(6) . . . . ? C83 B1 C67 C72 83.0(8) . . . . ? C72 C67 C68 C69 0.2(11) . . . . ? B1 C67 C68 C69 173.0(7) . . . . ? C67 C68 C69 C70 -0.7(12) . . . . ? C67 C68 C69 C73 177.3(9) . . . . ? C68 C69 C70 C71 -1.3(12) . . . . ? C73 C69 C70 C71 -179.3(9) . . . . ? C69 C70 C71 C72 3.8(12) . . . . ? C69 C70 C71 C74 -175.1(8) . . . . ? C70 C71 C72 C67 -4.5(12) . . . . ? C74 C71 C72 C67 174.4(7) . . . . ? C68 C67 C72 C71 2.4(10) . . . . ? B1 C67 C72 C71 -170.6(7) . . . . ? C68 C69 C73 F8 -101(3) . . . . ? C70 C69 C73 F8 77(4) . . . . ? C68 C69 C73 F8B -171(3) . . . . ? C70 C69 C73 F8B 7(4) . . . . ? C68 C69 C73 F7 34(3) . . . . ? C70 C69 C73 F7 -148(3) . . . . ? C68 C69 C73 F9B 56(2) . . . . ? C70 C69 C73 F9B -126(2) . . . . ? C68 C69 C73 F9 144(2) . . . . ? C70 C69 C73 F9 -38(2) . . . . ? C68 C69 C73 F7B -55(2) . . . . ? C70 C69 C73 F7B 123(2) . . . . ? C72 C71 C74 F11 55.3(11) . . . . ? C70 C71 C74 F11 -125.8(9) . . . . ? C72 C71 C74 F12 -64.2(10) . . . . ? C70 C71 C74 F12 114.7(9) . . . . ? C72 C71 C74 F10 176.8(7) . . . . ? C70 C71 C74 F10 -4.3(12) . . . . ? C67 B1 C75 C76 -44.3(10) . . . . ? C59 B1 C75 C76 79.4(8) . . . . ? C83 B1 C75 C76 -158.6(7) . . . . ? C67 B1 C75 C80 141.5(7) . . . . ? C59 B1 C75 C80 -94.7(8) . . . . ? C83 B1 C75 C80 27.2(10) . . . . ? C80 C75 C76 C77 0.2(12) . . . . ? B1 C75 C76 C77 -174.3(8) . . . . ? C75 C76 C77 C78 0.1(14) . . . . ? C75 C76 C77 C81 -176.2(9) . . . . ? C76 C77 C78 C79 -0.7(15) . . . . ? C81 C77 C78 C79 175.6(9) . . . . ? C77 C78 C79 C80 0.9(15) . . . . ? C77 C78 C79 C82 -178.7(12) . . . . ? C78 C79 C80 C75 -0.6(14) . . . . ? C82 C79 C80 C75 179.1(11) . . . . ? C76 C75 C80 C79 0.0(12) . . . . ? B1 C75 C80 C79 174.5(8) . . . . ? C78 C77 C81 F14 -92.9(15) . . . . ? C76 C77 C81 F14 83.4(16) . . . . ? C78 C77 C81 F15 31.5(17) . . . . ? C76 C77 C81 F15 -152.2(12) . . . . ? C78 C77 C81 F13 148.2(12) . . . . ? C76 C77 C81 F13 -35.4(15) . . . . ? C78 C79 C82 F18 -141.8(18) . . . . ? C80 C79 C82 F18 39(2) . . . . ? C78 C79 C82 F17 97.6(16) . . . . ? C80 C79 C82 F17 -82(2) . . . . ? C78 C79 C82 F16 -18(2) . . . . ? C80 C79 C82 F16 162.4(15) . . . . ? C75 B1 C83 C88 -139.3(7) . . . . ? C67 B1 C83 C88 100.5(8) . . . . ? C59 B1 C83 C88 -22.0(10) . . . . ? C75 B1 C83 C84 47.0(9) . . . . ? C67 B1 C83 C84 -73.2(8) . . . . ? C59 B1 C83 C84 164.3(6) . . . . ? C88 C83 C84 C85 2.2(11) . . . . ? B1 C83 C84 C85 176.5(7) . . . . ? C83 C84 C85 C86 -0.8(12) . . . . ? C83 C84 C85 C89 -178.2(8) . . . . ? C84 C85 C86 C87 0.2(13) . . . . ? C89 C85 C86 C87 177.7(9) . . . . ? C85 C86 C87 C88 -1.2(13) . . . . ? C85 C86 C87 C90 -179.5(9) . . . . ? C86 C87 C88 C83 2.8(13) . . . . ? C90 C87 C88 C83 -178.8(9) . . . . ? C84 C83 C88 C87 -3.2(11) . . . . ? B1 C83 C88 C87 -177.2(7) . . . . ? C86 C85 C89 F21B 111(5) . . . . ? C84 C85 C89 F21B -72(5) . . . . ? C86 C85 C89 F20B -14(4) . . . . ? C84 C85 C89 F20B 164(4) . . . . ? C86 C85 C89 F20 -61.8(19) . . . . ? C84 C85 C89 F20 115.6(18) . . . . ? C86 C85 C89 F19 170.3(14) . . . . ? C84 C85 C89 F19 -12.3(19) . . . . ? C86 C85 C89 F21 53.6(17) . . . . ? C84 C85 C89 F21 -129.0(13) . . . . ? C86 C85 C89 F19B -133(3) . . . . ? C84 C85 C89 F19B 45(3) . . . . ? C88 C87 C90 F24 40.9(15) . . . . ? C86 C87 C90 F24 -140.7(10) . . . . ? C88 C87 C90 F23 -79.3(11) . . . . ? C86 C87 C90 F23 99.1(11) . . . . ? C88 C87 C90 F22 164.0(9) . . . . ? C86 C87 C90 F22 -17.7(15) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? C1S C2S C3S C4S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C1S 0.0 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? C6SB C1SB C2SB C3SB 0.0 . . . . ? C1SB C2SB C3SB C4SB 0.0 . . . . ? C2SB C3SB C4SB C5SB 0.0 . . . . ? C3SB C4SB C5SB C6SB 0.0 . . . . ? C4SB C5SB C6SB C1SB 0.0 . . . . ? C2SB C1SB C6SB C5SB 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 20.81 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.486 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.068 # start Validation Reply Form _vrf_PLAT220_L ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.16 Ratio RESPONSE: This is attributed to a poorly ordered isopropyl group of the ligand. ; _vrf_PLAT410_2b ; PROBLEM: Short Intra H...H Contact H73 .. H63B .. 1.72 Ang. RESPONSE: This is due to disorder of a phenyl group of the anion. ; _vrf_THETM01_3 ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Crystals were small and weakly diffracting, and high angle data of sufficient quality could not be obtained. Numerous attempts were made to grow larger crystals, but to no avail. ; _vrf_PLAT220_3 ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.86 Ratio RESPONSE: Numerous atomic positions are disordered, resulting in some less than ideal thermal parameters for several atoms, including CF3 groups, an isopropyl group, and parts of the methyl lactate moiety. ; _vrf_PLAT242_3 ; PROBLEM: Check Low Ueq as Compared to Neighbors for C82 RESPONSE: Numerous atomic positions are disordered, resulting in some less than ideal thermal parameters for several atoms, including CF3 groups, an isopropyl group, and parts of the methyl lactate moiety. ; # end Validation Reply Form #===END