data_4_a _audit_creation_date 2022-05-11 _audit_creation_method ; Olex2 1.5 (compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address . _audit_contact_author_email 'marina.perez-jimenez@imperial.ac.uk' _audit_contact_author_name 'Marina Perez-Jimenez' _audit_contact_author_phone . _publ_contact_author_id_orcid '0000-0001-7891-4273' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common . _chemical_name_systematic . _chemical_formula_moiety 'C33 H48 F10 Fe N2 O2 P4 Zn, C6 H6' _chemical_formula_sum 'C39 H54 F10 Fe N2 O2 P4 Zn' _chemical_formula_weight 1017.94 _chemical_absolute_configuration . _chemical_melting_point 'not measured' 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.453(3) _cell_length_b 10.7351(19) _cell_length_c 17.039(3) _cell_angle_alpha 90 _cell_angle_beta 110.225(7) _cell_angle_gamma 90 _cell_volume 2309.1(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4582 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 27.080 _cell_measurement_theta_min 2.284 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.047 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.5387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1927 before and 0.0972 after correction. The Ratio of minimum to maximum transmission is 0.7226. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details . _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_meas . _exptl_crystal_density_method . _exptl_crystal_description block _exptl_crystal_F_000 1048 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1381 _diffrn_reflns_av_unetI/netI 0.1863 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 18461 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.654 _diffrn_reflns_theta_min 2.285 _diffrn_ambient_temperature 193.00 _diffrn_detector_area_resol_mean . _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.896 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.992 _reflns_number_gt 4599 _reflns_number_total 8426 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 1.660 _refine_diff_density_min -0.868 _refine_diff_density_rms 0.122 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.38(4) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 541 _refine_ls_number_reflns 8426 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1754 _refine_ls_R_factor_gt 0.0916 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1753 _refine_ls_wR_factor_ref 0.2193 _refine_special_details ; Refined as a 2-component inversion twin. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.62(4) 0.38(4) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3.a Secondary CH2 refined with riding coordinates: C15(H15A,H15B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A, H7B), C13(H13A,H13B), C9(H9A,H9B), C19(H19A,H19B), C17(H17A,H17B), C1(H1A,H1B), C11(H11A,H11B) 3.b Aromatic/amide H refined with riding coordinates: C39(H39), C37(H37), C36(H36), C38(H38), C34(H34), C35(H35) 3.c Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B, H18C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C6(H6A,H6B, H6C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.74543(16) 0.73073(17) 0.73945(11) 0.0352(5) Uani 1 1 d . . . . . Fe1 Fe 0.7659(2) 0.3210(2) 0.76592(13) 0.0289(6) Uani 1 1 d . . . . . P4 P 0.7080(3) 0.3440(4) 0.8753(2) 0.0304(10) Uani 1 1 d . . . . . P3 P 0.9305(4) 0.3506(4) 0.8635(3) 0.0346(10) Uani 1 1 d . . . . . P2 P 0.5992(4) 0.3073(5) 0.6704(2) 0.0376(11) Uani 1 1 d . . . . . P1 P 0.8201(4) 0.3167(5) 0.6535(3) 0.0393(11) Uani 1 1 d . . . . . O2 O 0.8027(10) 0.5755(10) 0.8135(6) 0.038(3) Uani 1 1 d . . . . . O1 O 0.7017(10) 0.5541(9) 0.6847(7) 0.037(3) Uani 1 1 d . . . . . F5 F 0.7335(9) 0.8308(13) 0.9082(6) 0.074(4) Uani 1 1 d . . . . . F6 F 0.7652(9) 0.8058(12) 0.5646(6) 0.066(3) Uani 1 1 d . . . . . C21 C 0.7539(15) 0.4995(19) 0.7523(10) 0.040(5) Uani 1 1 d . . . . . F10 F 0.9801(9) 0.7984(12) 0.8491(6) 0.064(3) Uani 1 1 d . . . . . F7 F 0.9341(11) 0.8656(11) 0.5233(6) 0.069(4) Uani 1 1 d . . . . . F1 F 0.5025(9) 0.7833(12) 0.6319(6) 0.074(4) Uani 1 1 d . . . . . F9 F 1.1483(9) 0.8588(14) 0.8063(7) 0.085(4) Uani 1 1 d . . . . . F4 F 0.5687(13) 0.8975(13) 0.9537(8) 0.090(5) Uani 1 1 d . . . . . F3 F 0.3698(12) 0.9122(14) 0.8377(10) 0.104(5) Uani 1 1 d . . . . . F8 F 1.1270(11) 0.8995(14) 0.6451(9) 0.087(4) Uani 1 1 d . . . . . C28 C 0.6266(13) 0.8004(14) 0.7679(9) 0.031(4) Uani 1 1 d . . . . . C22 C 0.8650(13) 0.8012(15) 0.7076(9) 0.035(4) Uani 1 1 d . . . . . C15 C 0.6296(17) 0.2128(16) 0.8935(11) 0.045(5) Uani 1 1 d . . . . . H15A H 0.5598 0.2117 0.8479 0.054 Uiso 1 1 calc R U . . . H15B H 0.6662 0.1340 0.8904 0.054 Uiso 1 1 calc R U . . . F2 F 0.3384(10) 0.8494(17) 0.6761(9) 0.108(5) Uani 1 1 d . . . . . C23 C 0.8589(13) 0.8166(18) 0.6268(10) 0.040(4) Uani 1 1 d . . . . . C33 C 0.6360(14) 0.8350(17) 0.8481(10) 0.040(4) Uani 1 1 d . . . . . C27 C 0.9640(13) 0.8159(17) 0.7660(9) 0.037(4) Uani 1 1 d . . . . . N2 N 0.7889(15) 0.0512(12) 0.7904(12) 0.059(5) Uani 1 1 d . . . . . C29 C 0.5238(14) 0.8108(18) 0.7118(10) 0.044(4) Uani 1 1 d . . . . . C14 C 0.647(2) 0.5454(19) 0.9646(12) 0.064(6) Uani 1 1 d . . . . . H14A H 0.5945 0.6108 0.9592 0.096 Uiso 1 1 calc R U . . . H14B H 0.7182 0.5826 0.9824 0.096 Uiso 1 1 calc R U . . . H14C H 0.6438 0.4843 1.0063 0.096 Uiso 1 1 calc R U . . . C5 C 0.8874(17) 0.4531(16) 0.6312(11) 0.045(5) Uani 1 1 d . . . . . H5A H 0.8847 0.5197 0.6705 0.054 Uiso 1 1 calc R U . . . H5B H 0.9629 0.4309 0.6446 0.054 Uiso 1 1 calc R U . . . C24 C 0.9464(15) 0.8543(17) 0.6048(10) 0.043(4) Uani 1 1 d . . . . . C12 C 0.436(2) 0.129(2) 0.5934(13) 0.084(8) Uani 1 1 d . . . . . H12A H 0.4433 0.0870 0.5446 0.126 Uiso 1 1 calc R U . . . H12B H 0.4021 0.2102 0.5766 0.126 Uiso 1 1 calc R U . . . H12C H 0.3927 0.0779 0.6167 0.126 Uiso 1 1 calc R U . . . C2 C 0.6028(17) 0.340(2) 0.5644(11) 0.060(6) Uani 1 1 d . . . . . H2A H 0.5407 0.3017 0.5212 0.072 Uiso 1 1 calc R U . . . H2B H 0.6013 0.4307 0.5544 0.072 Uiso 1 1 calc R U . . . C3 C 0.8221(15) 0.3476(17) 0.9713(10) 0.045(4) Uani 1 1 d . . . . . H3A H 0.8031 0.3929 1.0147 0.054 Uiso 1 1 calc R U . . . H3B H 0.8413 0.2613 0.9912 0.054 Uiso 1 1 calc R U . . . C32 C 0.5521(18) 0.8695(16) 0.8724(12) 0.046(5) Uani 1 1 d . . . . . C16 C 0.6116(17) 0.2173(19) 0.9772(12) 0.060(6) Uani 1 1 d . . . . . H16A H 0.5566 0.2788 0.9743 0.089 Uiso 1 1 calc R U . . . H16B H 0.6777 0.2409 1.0215 0.089 Uiso 1 1 calc R U . . . H16C H 0.5890 0.1351 0.9896 0.089 Uiso 1 1 calc R U . . . C4 C 0.9174(14) 0.4104(18) 0.9594(9) 0.046(5) Uani 1 1 d . . . . . H4A H 0.9823 0.3921 1.0076 0.055 Uiso 1 1 calc R U . . . H4B H 0.9070 0.5018 0.9555 0.055 Uiso 1 1 calc R U . . . N1 N 0.7833(12) 0.1501(12) 0.7844(9) 0.036(4) Uani 1 1 d . . . . . C7 C 0.910(2) 0.1930(17) 0.6464(13) 0.059(7) Uani 1 1 d . . . . . H7A H 0.9816 0.2112 0.6867 0.071 Uiso 1 1 calc R U . . . H7B H 0.8862 0.1135 0.6636 0.071 Uiso 1 1 calc R U . . . C25 C 1.0413(17) 0.8673(18) 0.6655(12) 0.051(5) Uani 1 1 d . . . . . C13 C 0.6241(16) 0.4798(18) 0.8790(11) 0.049(5) Uani 1 1 d . . . . . H13A H 0.6308 0.5426 0.8386 0.058 Uiso 1 1 calc R U . . . H13B H 0.5494 0.4518 0.8593 0.058 Uiso 1 1 calc R U . . . C30 C 0.4372(16) 0.848(2) 0.7345(13) 0.058(5) Uani 1 1 d . . . . . C39 C 0.784(2) 0.889(4) 0.316(2) 0.095(10) Uani 1 1 d . . . . . H39 H 0.8168 0.9342 0.3659 0.114 Uiso 1 1 calc R U . . . C26 C 1.0518(14) 0.848(2) 0.7478(11) 0.055(5) Uani 1 1 d . . . . . C37 C 0.685(2) 0.874(4) 0.1742(15) 0.097(11) Uani 1 1 d . . . . . H37 H 0.6496 0.9106 0.1213 0.117 Uiso 1 1 calc R U . . . C9 C 0.4952(15) 0.4132(19) 0.6741(11) 0.053(5) Uani 1 1 d . . . . . H9A H 0.4525 0.3696 0.7026 0.063 Uiso 1 1 calc R U . . . H9B H 0.5296 0.4849 0.7097 0.063 Uiso 1 1 calc R U . . . C18 C 1.1218(18) 0.488(2) 0.9196(13) 0.068(7) Uani 1 1 d . . . . . H18A H 1.1706 0.5395 0.9023 0.101 Uiso 1 1 calc R U . . . H18B H 1.1583 0.4118 0.9466 0.101 Uiso 1 1 calc R U . . . H18C H 1.0976 0.5343 0.9592 0.101 Uiso 1 1 calc R U . . . C31 C 0.4546(19) 0.8779(19) 0.8165(14) 0.060(6) Uani 1 1 d . . . . . C19 C 1.0103(16) 0.2131(15) 0.9144(12) 0.054(5) Uani 1 1 d . . . . . H19A H 1.0669 0.2422 0.9656 0.065 Uiso 1 1 calc R U . . . H19B H 0.9639 0.1569 0.9324 0.065 Uiso 1 1 calc R U . . . C17 C 1.0277(15) 0.4532(15) 0.8440(10) 0.037(4) Uani 1 1 d . . . . . H17A H 1.0539 0.4122 0.8028 0.045 Uiso 1 1 calc R U . . . H17B H 0.9913 0.5308 0.8180 0.045 Uiso 1 1 calc R U . . . C1 C 0.7032(17) 0.285(3) 0.5601(11) 0.079(8) Uani 1 1 d . . . . . H1A H 0.7159 0.3187 0.5103 0.095 Uiso 1 1 calc R U . . . H1B H 0.6943 0.1936 0.5527 0.095 Uiso 1 1 calc R U . . . C36 C 0.684(3) 0.746(4) 0.181(2) 0.107(11) Uani 1 1 d . . . . . H36 H 0.6475 0.6961 0.1339 0.128 Uiso 1 1 calc R U . . . C38 C 0.739(3) 0.954(3) 0.244(2) 0.093(10) Uani 1 1 d . . . . . H38 H 0.7418 1.0420 0.2406 0.112 Uiso 1 1 calc R U . . . C34 C 0.786(2) 0.763(5) 0.3206(18) 0.113(12) Uani 1 1 d . . . . . H34 H 0.8234 0.7248 0.3727 0.136 Uiso 1 1 calc R U . . . C11 C 0.5447(18) 0.1474(17) 0.6590(13) 0.059(6) Uani 1 1 d . . . . . H11A H 0.5950 0.0912 0.6457 0.071 Uiso 1 1 calc R U . . . H11B H 0.5415 0.1210 0.7137 0.071 Uiso 1 1 calc R U . . . C8 C 0.918(2) 0.1754(19) 0.5578(15) 0.080(8) Uani 1 1 d . . . . . H8A H 0.8499 0.1447 0.5191 0.119 Uiso 1 1 calc R U . . . H8B H 0.9737 0.1151 0.5610 0.119 Uiso 1 1 calc R U . . . H8C H 0.9345 0.2555 0.5376 0.119 Uiso 1 1 calc R U . . . C10 C 0.420(2) 0.464(2) 0.5927(13) 0.075(7) Uani 1 1 d . . . . . H10A H 0.4184 0.4071 0.5471 0.112 Uiso 1 1 calc R U . . . H10B H 0.4449 0.5460 0.5822 0.112 Uiso 1 1 calc R U . . . H10C H 0.3493 0.4711 0.5959 0.112 Uiso 1 1 calc R U . . . C20 C 1.061(2) 0.138(2) 0.8654(15) 0.088(9) Uani 1 1 d . . . . . H20A H 1.0063 0.0927 0.8214 0.132 Uiso 1 1 calc R U . . . H20B H 1.1107 0.0790 0.9025 0.132 Uiso 1 1 calc R U . . . H20C H 1.0990 0.1937 0.8399 0.132 Uiso 1 1 calc R U . . . C6 C 0.847(2) 0.509(2) 0.5422(12) 0.069(7) Uani 1 1 d . . . . . H6A H 0.8384 0.4425 0.5010 0.104 Uiso 1 1 calc R U . . . H6B H 0.8993 0.5697 0.5368 0.104 Uiso 1 1 calc R U . . . H6C H 0.7795 0.5509 0.5323 0.104 Uiso 1 1 calc R U . . . C35 C 0.738(3) 0.692(3) 0.257(2) 0.096(10) Uani 1 1 d . . . . . H35 H 0.7393 0.6042 0.2628 0.115 Uiso 1 1 calc R U . . . 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 0.0353(12) 0.0320(11) 0.0360(11) 0.0002(11) 0.0096(10) 0.0006(10) Fe1 0.0292(13) 0.0317(14) 0.0268(11) -0.0013(11) 0.0111(10) -0.0024(12) P4 0.029(2) 0.038(3) 0.025(2) -0.0013(18) 0.0092(19) -0.0022(19) P3 0.030(3) 0.034(2) 0.037(2) 0.0028(18) 0.008(2) -0.0004(19) P2 0.036(3) 0.046(3) 0.028(2) -0.007(2) 0.008(2) -0.008(2) P1 0.047(3) 0.042(3) 0.033(2) -0.004(2) 0.019(2) -0.007(3) O2 0.045(8) 0.033(6) 0.027(6) 0.007(5) -0.001(6) 0.007(6) O1 0.040(8) 0.028(6) 0.037(7) -0.007(5) 0.005(6) -0.001(5) F5 0.056(8) 0.120(11) 0.029(5) -0.013(7) -0.007(5) -0.017(8) F6 0.052(8) 0.087(8) 0.044(6) 0.008(6) -0.001(6) -0.002(7) C21 0.014(9) 0.091(17) 0.016(9) -0.002(9) 0.008(8) -0.005(9) F10 0.059(8) 0.097(9) 0.029(5) -0.006(6) 0.006(5) -0.014(7) F7 0.088(10) 0.085(9) 0.045(6) -0.001(6) 0.038(7) -0.002(7) F1 0.055(8) 0.116(11) 0.036(6) -0.004(6) -0.003(6) 0.017(7) F9 0.031(7) 0.148(13) 0.062(7) -0.032(8) -0.003(6) -0.016(8) F4 0.131(15) 0.093(10) 0.068(8) -0.015(7) 0.062(10) 0.008(9) F3 0.077(12) 0.127(12) 0.139(13) 0.039(10) 0.078(12) 0.035(9) F8 0.044(9) 0.133(11) 0.096(10) -0.006(8) 0.040(8) -0.006(8) C28 0.039(10) 0.027(8) 0.025(8) -0.004(7) 0.006(8) -0.007(8) C22 0.039(11) 0.030(8) 0.028(8) 0.012(7) 0.002(8) 0.014(8) C15 0.060(14) 0.033(11) 0.051(11) -0.007(9) 0.032(11) -0.009(9) F2 0.030(8) 0.181(16) 0.101(10) 0.045(11) 0.010(8) 0.025(9) C23 0.024(10) 0.041(10) 0.040(9) 0.000(9) -0.006(8) -0.001(9) C33 0.033(11) 0.049(12) 0.035(9) 0.003(9) 0.006(8) -0.003(9) C27 0.034(10) 0.043(9) 0.029(8) -0.006(8) 0.005(8) -0.001(9) N2 0.074(14) 0.017(9) 0.112(15) -0.010(8) 0.067(13) -0.007(7) C29 0.042(12) 0.057(11) 0.031(9) 0.011(9) 0.010(9) 0.011(10) C14 0.084(19) 0.060(14) 0.053(13) -0.008(10) 0.030(13) 0.015(13) C5 0.049(14) 0.046(11) 0.045(11) 0.000(8) 0.024(11) 0.000(9) C24 0.039(12) 0.059(12) 0.037(10) -0.005(9) 0.023(9) 0.002(9) C12 0.10(2) 0.061(14) 0.068(14) -0.016(12) -0.006(14) -0.050(15) C2 0.063(15) 0.079(15) 0.047(11) -0.001(11) 0.031(11) -0.007(12) C3 0.046(12) 0.044(10) 0.048(10) 0.004(8) 0.021(10) 0.005(9) C32 0.064(16) 0.038(10) 0.052(12) -0.012(9) 0.039(12) -0.004(9) C16 0.069(16) 0.054(12) 0.069(13) 0.002(11) 0.040(13) -0.014(12) C4 0.029(11) 0.070(12) 0.020(8) 0.006(8) -0.014(8) -0.006(9) N1 0.043(10) 0.017(7) 0.056(9) -0.017(6) 0.027(8) -0.014(6) C7 0.081(18) 0.046(12) 0.072(14) -0.003(10) 0.052(15) 0.009(11) C25 0.042(13) 0.060(12) 0.059(13) -0.012(10) 0.028(11) -0.001(10) C13 0.030(12) 0.068(13) 0.047(11) 0.012(10) 0.012(10) 0.013(9) C30 0.029(11) 0.074(15) 0.062(13) 0.021(11) 0.007(10) 0.013(11) C39 0.06(2) 0.13(3) 0.11(3) -0.03(2) 0.04(2) -0.02(2) C26 0.015(10) 0.090(16) 0.046(11) 0.013(11) -0.006(8) 0.010(10) C37 0.043(17) 0.21(4) 0.041(14) 0.02(2) 0.017(13) 0.01(2) C9 0.032(12) 0.083(14) 0.037(10) 0.003(10) 0.004(9) 0.001(10) C18 0.056(16) 0.085(17) 0.062(14) -0.018(12) 0.020(13) -0.033(12) C31 0.053(16) 0.068(14) 0.071(15) 0.021(11) 0.035(14) 0.020(11) C19 0.056(14) 0.031(10) 0.072(13) 0.019(9) 0.018(11) 0.017(9) C17 0.036(12) 0.039(10) 0.030(9) 0.002(7) 0.002(9) -0.002(8) C1 0.062(16) 0.14(2) 0.030(10) -0.020(12) 0.011(11) -0.028(15) C36 0.08(3) 0.13(3) 0.12(3) -0.04(3) 0.06(2) -0.04(3) C38 0.10(3) 0.089(18) 0.13(3) 0.01(2) 0.09(3) 0.002(19) C34 0.06(2) 0.19(4) 0.07(2) -0.01(2) -0.001(16) 0.02(2) C11 0.056(15) 0.039(11) 0.071(13) -0.016(10) 0.007(12) -0.028(10) C8 0.11(2) 0.059(14) 0.096(19) -0.016(13) 0.073(19) -0.004(14) C10 0.063(18) 0.096(18) 0.054(14) 0.006(12) 0.005(13) 0.022(14) C20 0.13(3) 0.048(13) 0.099(19) 0.008(12) 0.05(2) 0.024(14) C6 0.09(2) 0.068(15) 0.056(14) 0.017(12) 0.028(14) 0.010(14) C35 0.09(3) 0.09(2) 0.12(3) 0.02(2) 0.05(2) -0.001(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O2 2.072(10) . ? Zn1 O1 2.106(10) . ? Zn1 C21 2.49(2) . ? Zn1 C28 1.971(16) . ? Zn1 C22 2.014(16) . ? Fe1 P4 2.268(4) . ? Fe1 P3 2.286(5) . ? Fe1 P2 2.275(5) . ? Fe1 P1 2.274(4) . ? Fe1 C21 1.93(2) . ? Fe1 N1 1.862(14) . ? P4 C15 1.848(17) . ? P4 C3 1.816(19) . ? P4 C13 1.858(18) . ? P3 C4 1.820(16) . ? P3 C19 1.854(17) . ? P3 C17 1.825(17) . ? P2 C2 1.857(16) . ? P2 C9 1.821(19) . ? P2 C11 1.849(17) . ? P1 C5 1.828(17) . ? P1 C7 1.827(19) . ? P1 C1 1.84(2) . ? O2 C21 1.31(2) . ? O1 C21 1.27(2) . ? F5 C33 1.36(2) . ? F6 C23 1.342(19) . ? F10 C27 1.370(17) . ? F7 C24 1.346(18) . ? F1 C29 1.324(18) . ? F9 C26 1.34(2) . ? F4 C32 1.36(2) . ? F3 C31 1.36(2) . ? F8 C25 1.36(2) . ? C28 C33 1.38(2) . ? C28 C29 1.39(2) . ? C22 C23 1.36(2) . ? C22 C27 1.37(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.53(2) . ? F2 C30 1.36(2) . ? C23 C24 1.41(2) . ? C33 C32 1.38(2) . ? C27 C26 1.36(2) . ? N2 N1 1.066(16) . ? C29 C30 1.41(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 C13 1.55(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C6 1.55(3) . ? C24 C25 1.34(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 C11 1.51(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C1 1.50(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.52(2) . ? C32 C31 1.33(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.56(2) . ? C25 C26 1.38(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C30 C31 1.37(3) . ? C39 H39 0.9500 . ? C39 C38 1.35(4) . ? C39 C34 1.35(4) . ? C37 H37 0.9500 . ? C37 C36 1.37(4) . ? C37 C38 1.45(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.50(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 C17 1.51(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.48(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C36 H36 0.9500 . ? C36 C35 1.37(4) . ? C38 H38 0.9500 . ? C34 H34 0.9500 . ? C34 C35 1.30(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C35 H35 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 O1 62.2(5) . . ? O2 Zn1 C21 31.7(5) . . ? O1 Zn1 C21 30.6(5) . . ? C28 Zn1 O2 108.6(5) . . ? C28 Zn1 O1 108.9(6) . . ? C28 Zn1 C21 111.9(6) . . ? C28 Zn1 C22 135.6(6) . . ? C22 Zn1 O2 107.6(6) . . ? C22 Zn1 O1 110.2(6) . . ? C22 Zn1 C21 112.4(6) . . ? P4 Fe1 P3 84.78(17) . . ? P4 Fe1 P2 93.53(18) . . ? P4 Fe1 P1 174.7(2) . . ? P2 Fe1 P3 175.5(2) . . ? P1 Fe1 P3 95.92(18) . . ? P1 Fe1 P2 85.39(18) . . ? C21 Fe1 P4 87.3(5) . . ? C21 Fe1 P3 88.2(6) . . ? C21 Fe1 P2 87.6(6) . . ? C21 Fe1 P1 87.5(5) . . ? N1 Fe1 P4 91.6(4) . . ? N1 Fe1 P3 88.9(5) . . ? N1 Fe1 P2 95.3(5) . . ? N1 Fe1 P1 93.7(4) . . ? N1 Fe1 C21 177.0(8) . . ? C15 P4 Fe1 115.7(5) . . ? C15 P4 C13 101.7(8) . . ? C3 P4 Fe1 108.6(5) . . ? C3 P4 C15 102.6(8) . . ? C3 P4 C13 106.6(8) . . ? C13 P4 Fe1 119.9(6) . . ? C4 P3 Fe1 109.4(6) . . ? C4 P3 C19 94.7(8) . . ? C4 P3 C17 104.4(8) . . ? C19 P3 Fe1 119.2(7) . . ? C17 P3 Fe1 121.7(6) . . ? C17 P3 C19 103.3(9) . . ? C2 P2 Fe1 109.5(7) . . ? C9 P2 Fe1 120.9(7) . . ? C9 P2 C2 101.3(9) . . ? C9 P2 C11 107.5(10) . . ? C11 P2 Fe1 113.1(7) . . ? C11 P2 C2 102.4(10) . . ? C5 P1 Fe1 119.0(6) . . ? C5 P1 C7 100.5(8) . . ? C5 P1 C1 107.7(10) . . ? C7 P1 Fe1 118.8(6) . . ? C7 P1 C1 101.2(11) . . ? C1 P1 Fe1 107.8(6) . . ? C21 O2 Zn1 92.1(10) . . ? C21 O1 Zn1 91.8(11) . . ? Fe1 C21 Zn1 177.7(10) . . ? O2 C21 Zn1 56.2(9) . . ? O2 C21 Fe1 121.7(13) . . ? O1 C21 Zn1 57.7(9) . . ? O1 C21 Fe1 124.5(14) . . ? O1 C21 O2 113.9(16) . . ? C33 C28 Zn1 122.8(13) . . ? C33 C28 C29 112.9(15) . . ? C29 C28 Zn1 124.1(11) . . ? C23 C22 Zn1 122.9(13) . . ? C27 C22 Zn1 121.0(11) . . ? C27 C22 C23 115.1(15) . . ? P4 C15 H15A 108.6 . . ? P4 C15 H15B 108.6 . . ? H15A C15 H15B 107.6 . . ? C16 C15 P4 114.6(12) . . ? C16 C15 H15A 108.6 . . ? C16 C15 H15B 108.6 . . ? F6 C23 C22 120.1(15) . . ? F6 C23 C24 117.1(15) . . ? C22 C23 C24 122.6(16) . . ? F5 C33 C28 118.2(15) . . ? F5 C33 C32 117.4(15) . . ? C28 C33 C32 124.4(18) . . ? C22 C27 F10 120.1(14) . . ? C22 C27 C26 124.4(14) . . ? C26 C27 F10 115.5(15) . . ? F1 C29 C28 120.0(15) . . ? F1 C29 C30 116.2(17) . . ? C28 C29 C30 123.8(16) . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? P1 C5 H5A 107.5 . . ? P1 C5 H5B 107.5 . . ? H5A C5 H5B 107.0 . . ? C6 C5 P1 119.2(15) . . ? C6 C5 H5A 107.5 . . ? C6 C5 H5B 107.5 . . ? F7 C24 C23 118.9(17) . . ? C25 C24 F7 122.0(16) . . ? C25 C24 C23 118.8(15) . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? P2 C2 H2A 110.2 . . ? P2 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C1 C2 P2 107.5(14) . . ? C1 C2 H2A 110.2 . . ? C1 C2 H2B 110.2 . . ? P4 C3 H3A 109.2 . . ? P4 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? C4 C3 P4 112.2(11) . . ? C4 C3 H3A 109.2 . . ? C4 C3 H3B 109.2 . . ? F4 C32 C33 120(2) . . ? C31 C32 F4 119.2(18) . . ? C31 C32 C33 120.6(17) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P3 C4 H4A 110.1 . . ? P3 C4 H4B 110.1 . . ? C3 C4 P3 108.1(12) . . ? C3 C4 H4A 110.1 . . ? C3 C4 H4B 110.1 . . ? H4A C4 H4B 108.4 . . ? N2 N1 Fe1 175.7(19) . . ? P1 C7 H7A 108.6 . . ? P1 C7 H7B 108.6 . . ? H7A C7 H7B 107.6 . . ? C8 C7 P1 114.7(15) . . ? C8 C7 H7A 108.6 . . ? C8 C7 H7B 108.6 . . ? F8 C25 C26 120(2) . . ? C24 C25 F8 119.6(17) . . ? C24 C25 C26 120.3(17) . . ? P4 C13 H13A 107.9 . . ? P4 C13 H13B 107.9 . . ? C14 C13 P4 117.5(14) . . ? C14 C13 H13A 107.9 . . ? C14 C13 H13B 107.9 . . ? H13A C13 H13B 107.2 . . ? F2 C30 C29 119.7(18) . . ? F2 C30 C31 121.5(19) . . ? C31 C30 C29 119(2) . . ? C38 C39 H39 117.8 . . ? C34 C39 H39 117.8 . . ? C34 C39 C38 124(3) . . ? F9 C26 C27 122.9(15) . . ? F9 C26 C25 118.5(17) . . ? C27 C26 C25 118.6(18) . . ? C36 C37 H37 118.6 . . ? C36 C37 C38 123(3) . . ? C38 C37 H37 118.6 . . ? P2 C9 H9A 107.8 . . ? P2 C9 H9B 107.8 . . ? H9A C9 H9B 107.1 . . ? C10 C9 P2 118.0(14) . . ? C10 C9 H9A 107.8 . . ? C10 C9 H9B 107.8 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? F3 C31 C30 118(2) . . ? C32 C31 F3 122(2) . . ? C32 C31 C30 119.4(18) . . ? P3 C19 H19A 107.8 . . ? P3 C19 H19B 107.8 . . ? H19A C19 H19B 107.1 . . ? C20 C19 P3 118.2(14) . . ? C20 C19 H19A 107.8 . . ? C20 C19 H19B 107.8 . . ? P3 C17 H17A 108.3 . . ? P3 C17 H17B 108.3 . . ? C18 C17 P3 115.8(12) . . ? C18 C17 H17A 108.3 . . ? C18 C17 H17B 108.3 . . ? H17A C17 H17B 107.4 . . ? P1 C1 H1A 108.9 . . ? P1 C1 H1B 108.9 . . ? C2 C1 P1 113.6(14) . . ? C2 C1 H1A 108.9 . . ? C2 C1 H1B 108.9 . . ? H1A C1 H1B 107.7 . . ? C37 C36 H36 120.6 . . ? C35 C36 C37 119(3) . . ? C35 C36 H36 120.6 . . ? C39 C38 C37 112(3) . . ? C39 C38 H38 124.0 . . ? C37 C38 H38 124.0 . . ? C39 C34 H34 118.7 . . ? C35 C34 C39 123(3) . . ? C35 C34 H34 118.7 . . ? P2 C11 H11A 108.2 . . ? P2 C11 H11B 108.2 . . ? C12 C11 P2 116.4(15) . . ? C12 C11 H11A 108.2 . . ? C12 C11 H11B 108.2 . . ? H11A C11 H11B 107.3 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C36 C35 H35 120.4 . . ? C34 C35 C36 119(3) . . ? C34 C35 H35 120.4 . . ? 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 Zn1 O2 C21 Fe1 178.9(10) . . . . ? Zn1 O2 C21 O1 0.5(15) . . . . ? Zn1 O1 C21 Fe1 -178.8(11) . . . . ? Zn1 O1 C21 O2 -0.4(15) . . . . ? Zn1 C28 C33 F5 6(2) . . . . ? Zn1 C28 C33 C32 -171.6(14) . . . . ? Zn1 C28 C29 F1 -6(2) . . . . ? Zn1 C28 C29 C30 172.9(15) . . . . ? Zn1 C22 C23 F6 12(2) . . . . ? Zn1 C22 C23 C24 -173.5(14) . . . . ? Zn1 C22 C27 F10 -9(2) . . . . ? Zn1 C22 C27 C26 171.4(16) . . . . ? Fe1 P4 C15 C16 167.6(12) . . . . ? Fe1 P4 C3 C4 34.2(14) . . . . ? Fe1 P4 C13 C14 -138.7(13) . . . . ? Fe1 P3 C4 C3 36.9(13) . . . . ? Fe1 P3 C19 C20 75.1(19) . . . . ? Fe1 P3 C17 C18 166.1(13) . . . . ? Fe1 P2 C2 C1 36.6(17) . . . . ? Fe1 P2 C9 C10 139.3(16) . . . . ? Fe1 P2 C11 C12 -177.0(15) . . . . ? Fe1 P1 C5 C6 -128.8(13) . . . . ? Fe1 P1 C7 C8 163.8(14) . . . . ? Fe1 P1 C1 C2 33.5(19) . . . . ? P4 C3 C4 P3 -45.2(15) . . . . ? P2 C2 C1 P1 -44(2) . . . . ? F5 C33 C32 F4 0(3) . . . . ? F5 C33 C32 C31 178.7(18) . . . . ? F6 C23 C24 F7 -6(3) . . . . ? F6 C23 C24 C25 179.3(17) . . . . ? F10 C27 C26 F9 2(3) . . . . ? F10 C27 C26 C25 -179.8(17) . . . . ? F7 C24 C25 F8 4(3) . . . . ? F7 C24 C25 C26 -176.3(17) . . . . ? F1 C29 C30 F2 2(3) . . . . ? F1 C29 C30 C31 -179.8(17) . . . . ? F4 C32 C31 F3 -1(3) . . . . ? F4 C32 C31 C30 -179.1(17) . . . . ? F8 C25 C26 F9 -2(3) . . . . ? F8 C25 C26 C27 179.9(17) . . . . ? C28 C33 C32 F4 177.5(16) . . . . ? C28 C33 C32 C31 -4(3) . . . . ? C28 C29 C30 F2 -176.7(18) . . . . ? C28 C29 C30 C31 1(3) . . . . ? C22 C23 C24 F7 179.1(16) . . . . ? C22 C23 C24 C25 5(3) . . . . ? C22 C27 C26 F9 -178.4(18) . . . . ? C22 C27 C26 C25 0(3) . . . . ? C15 P4 C3 C4 157.1(13) . . . . ? C15 P4 C13 C14 92.3(16) . . . . ? F2 C30 C31 F3 -1(3) . . . . ? F2 C30 C31 C32 176.8(19) . . . . ? C23 C22 C27 F10 -177.8(16) . . . . ? C23 C22 C27 C26 2(3) . . . . ? C23 C24 C25 F8 177.9(17) . . . . ? C23 C24 C25 C26 -2(3) . . . . ? C33 C28 C29 F1 178.6(16) . . . . ? C33 C28 C29 C30 -2(3) . . . . ? C33 C32 C31 F3 -179.6(17) . . . . ? C33 C32 C31 C30 2(3) . . . . ? C27 C22 C23 F6 -179.1(16) . . . . ? C27 C22 C23 C24 -5(3) . . . . ? C29 C28 C33 F5 -178.9(16) . . . . ? C29 C28 C33 C32 4(3) . . . . ? C29 C30 C31 F3 -179.2(18) . . . . ? C29 C30 C31 C32 -1(3) . . . . ? C5 P1 C7 C8 -64.5(18) . . . . ? C5 P1 C1 C2 -96.1(17) . . . . ? C24 C25 C26 F9 178.4(18) . . . . ? C24 C25 C26 C27 0(3) . . . . ? C2 P2 C9 C10 18(2) . . . . ? C2 P2 C11 C12 -59.3(19) . . . . ? C3 P4 C15 C16 49.5(16) . . . . ? C3 P4 C13 C14 -14.8(17) . . . . ? C4 P3 C19 C20 -169.6(18) . . . . ? C4 P3 C17 C18 41.9(17) . . . . ? C7 P1 C5 C6 99.6(17) . . . . ? C7 P1 C1 C2 158.9(17) . . . . ? C13 P4 C15 C16 -60.7(16) . . . . ? C13 P4 C3 C4 -96.3(13) . . . . ? C39 C34 C35 C36 1(5) . . . . ? C37 C36 C35 C34 1(5) . . . . ? C9 P2 C2 C1 165.3(16) . . . . ? C9 P2 C11 C12 46.9(19) . . . . ? C19 P3 C4 C3 -86.2(14) . . . . ? C19 P3 C17 C18 -56.6(16) . . . . ? C17 P3 C4 C3 168.7(12) . . . . ? C17 P3 C19 C20 -63.6(19) . . . . ? C1 P1 C5 C6 -5.9(18) . . . . ? C1 P1 C7 C8 46.2(18) . . . . ? C36 C37 C38 C39 -1(4) . . . . ? C38 C39 C34 C35 -4(6) . . . . ? C38 C37 C36 C35 -1(5) . . . . ? C34 C39 C38 C37 4(4) . . . . ? C11 P2 C2 C1 -83.6(17) . . . . ? C11 P2 C9 C10 -88.7(19) . . . . ? _shelx_res_file ; 4_a.res created by SHELXL-2014/7 TITL 4_a.res in P2(1) REM Old TITL 4 in P2(1) REM SHELXT solution in P2(1): R1 0.183, Rweak 0.049, Alpha 0.018 REM 0.584 for 7 systematic absences, Orientation as input REM Flack x = 0.428 ( 0.016 ) from 1394 Parsons' quotients REM Formula found by SHELXT: C38 N O F13 P4 Zn2 CELL 0.71073 13.4532 10.7351 17.0394 90 110.225 90 ZERR 2 0.0029 0.0019 0.0033 0 0.007 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H F Fe N O P Zn UNIT 78 108 20 2 4 4 8 2 L.S. 50 PLAN 11 TEMP -80.15 CONF LIST 6 MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.081000 BASF 0.37599 FVAR 0.28726 ZN1 8 0.745425 0.730731 0.739454 11.00000 0.03534 0.03199 = 0.03603 0.00020 0.00955 0.00058 FE1 4 0.765894 0.320971 0.765923 11.00000 0.02922 0.03170 = 0.02685 -0.00133 0.01106 -0.00242 P4 7 0.707984 0.343960 0.875263 11.00000 0.02869 0.03767 = 0.02481 -0.00133 0.00923 -0.00217 P3 7 0.930546 0.350633 0.863512 11.00000 0.03005 0.03413 = 0.03698 0.00280 0.00823 -0.00039 P2 7 0.599229 0.307259 0.670360 11.00000 0.03604 0.04625 = 0.02828 -0.00706 0.00816 -0.00762 P1 7 0.820124 0.316731 0.653500 11.00000 0.04657 0.04200 = 0.03334 -0.00421 0.01905 -0.00692 O2 6 0.802731 0.575485 0.813518 11.00000 0.04534 0.03262 = 0.02683 0.00733 -0.00058 0.00708 O1 6 0.701659 0.554078 0.684664 11.00000 0.03974 0.02845 = 0.03669 -0.00693 0.00464 -0.00149 F5 3 0.733470 0.830827 0.908202 11.00000 0.05561 0.12007 = 0.02918 -0.01264 -0.00672 -0.01709 F6 3 0.765225 0.805800 0.564595 11.00000 0.05173 0.08724 = 0.04371 0.00782 -0.00113 -0.00211 C21 1 0.753889 0.499474 0.752284 11.00000 0.01433 0.09118 = 0.01552 -0.00179 0.00771 -0.00536 F10 3 0.980103 0.798406 0.849130 11.00000 0.05891 0.09745 = 0.02933 -0.00555 0.00640 -0.01424 F7 3 0.934072 0.865608 0.523266 11.00000 0.08846 0.08455 = 0.04549 -0.00141 0.03825 -0.00228 F1 3 0.502538 0.783277 0.631876 11.00000 0.05542 0.11648 = 0.03569 -0.00379 -0.00257 0.01660 F9 3 1.148252 0.858819 0.806321 11.00000 0.03075 0.14790 = 0.06211 -0.03156 -0.00323 -0.01567 F4 3 0.568711 0.897519 0.953655 11.00000 0.13085 0.09313 = 0.06839 -0.01459 0.06219 0.00788 F3 3 0.369792 0.912192 0.837737 11.00000 0.07693 0.12721 = 0.13903 0.03939 0.07779 0.03533 F8 3 1.126958 0.899505 0.645052 11.00000 0.04432 0.13257 = 0.09573 -0.00583 0.03969 -0.00550 C28 1 0.626576 0.800394 0.767881 11.00000 0.03925 0.02659 = 0.02466 -0.00379 0.00613 -0.00702 C22 1 0.864994 0.801176 0.707632 11.00000 0.03920 0.02970 = 0.02759 0.01222 0.00222 0.01372 C15 1 0.629574 0.212838 0.893476 11.00000 0.06043 0.03318 = 0.05079 -0.00726 0.03185 -0.00935 AFIX 23 H15A 2 0.559785 0.211728 0.847932 11.00000 -1.20000 H15B 2 0.666153 0.133961 0.890353 11.00000 -1.20000 AFIX 0 F2 3 0.338421 0.849358 0.676079 11.00000 0.03046 0.18094 = 0.10094 0.04456 0.00966 0.02498 C23 1 0.858860 0.816581 0.626816 11.00000 0.02403 0.04107 = 0.04050 -0.00005 -0.00639 -0.00067 C33 1 0.635983 0.835024 0.848110 11.00000 0.03289 0.04927 = 0.03451 0.00324 0.00552 -0.00287 C27 1 0.964031 0.815938 0.766020 11.00000 0.03406 0.04264 = 0.02900 -0.00596 0.00507 -0.00113 N2 5 0.788857 0.051223 0.790421 11.00000 0.07407 0.01719 = 0.11153 -0.00998 0.06664 -0.00706 C29 1 0.523758 0.810753 0.711775 11.00000 0.04213 0.05733 = 0.03093 0.01132 0.00994 0.01087 C14 1 0.647282 0.545375 0.964590 11.00000 0.08414 0.05953 = 0.05294 -0.00822 0.03005 0.01495 AFIX 137 H14A 2 0.594490 0.610762 0.959187 11.00000 -1.50000 H14B 2 0.718151 0.582557 0.982361 11.00000 -1.50000 H14C 2 0.643848 0.484257 1.006299 11.00000 -1.50000 AFIX 0 C5 1 0.887366 0.453059 0.631177 11.00000 0.04944 0.04589 = 0.04496 0.00007 0.02378 0.00045 AFIX 23 H5A 2 0.884651 0.519737 0.670523 11.00000 -1.20000 H5B 2 0.962868 0.430867 0.644618 11.00000 -1.20000 AFIX 0 C24 1 0.946424 0.854258 0.604760 11.00000 0.03922 0.05894 = 0.03734 -0.00511 0.02274 0.00228 C12 1 0.436124 0.128988 0.593431 11.00000 0.09588 0.06149 = 0.06770 -0.01637 -0.00622 -0.05018 AFIX 137 H12A 2 0.443319 0.086989 0.544608 11.00000 -1.50000 H12B 2 0.402129 0.210172 0.576572 11.00000 -1.50000 H12C 2 0.392651 0.077859 0.616679 11.00000 -1.50000 AFIX 0 C2 1 0.602829 0.339737 0.564353 11.00000 0.06338 0.07850 = 0.04693 -0.00115 0.03075 -0.00694 AFIX 23 H2A 2 0.540722 0.301718 0.521231 11.00000 -1.20000 H2B 2 0.601280 0.430695 0.554419 11.00000 -1.20000 AFIX 0 C3 1 0.822052 0.347595 0.971286 11.00000 0.04566 0.04407 = 0.04823 0.00426 0.02085 0.00463 AFIX 23 H3A 2 0.803085 0.392890 1.014729 11.00000 -1.20000 H3B 2 0.841262 0.261287 0.991241 11.00000 -1.20000 AFIX 0 C32 1 0.552107 0.869455 0.872383 11.00000 0.06408 0.03799 = 0.05196 -0.01157 0.03867 -0.00357 C16 1 0.611617 0.217332 0.977245 11.00000 0.06919 0.05367 = 0.06893 0.00199 0.04042 -0.01382 AFIX 137 H16A 2 0.556599 0.278835 0.974271 11.00000 -1.50000 H16B 2 0.677697 0.240949 1.021546 11.00000 -1.50000 H16C 2 0.589044 0.135095 0.989624 11.00000 -1.50000 AFIX 0 C4 1 0.917356 0.410422 0.959410 11.00000 0.02886 0.07046 = 0.02021 0.00633 -0.01450 -0.00640 AFIX 23 H4A 2 0.982259 0.392113 1.007631 11.00000 -1.20000 H4B 2 0.907039 0.501823 0.955460 11.00000 -1.20000 AFIX 0 N1 5 0.783309 0.150093 0.784359 11.00000 0.04288 0.01728 = 0.05556 -0.01657 0.02671 -0.01383 C7 1 0.909933 0.193006 0.646443 11.00000 0.08128 0.04554 = 0.07164 -0.00317 0.05220 0.00940 AFIX 23 H7A 2 0.981575 0.211207 0.686666 11.00000 -1.20000 H7B 2 0.886199 0.113544 0.663635 11.00000 -1.20000 AFIX 0 C25 1 1.041335 0.867308 0.665472 11.00000 0.04171 0.05996 = 0.05927 -0.01161 0.02844 -0.00072 C13 1 0.624113 0.479783 0.879021 11.00000 0.02986 0.06755 = 0.04734 0.01204 0.01235 0.01284 AFIX 23 H13A 2 0.630828 0.542588 0.838602 11.00000 -1.20000 H13B 2 0.549380 0.451840 0.859255 11.00000 -1.20000 AFIX 0 C30 1 0.437249 0.847860 0.734484 11.00000 0.02914 0.07421 = 0.06217 0.02081 0.00657 0.01299 C39 1 0.784016 0.888646 0.315776 11.00000 0.06295 0.12688 = 0.10575 -0.02769 0.04273 -0.02419 AFIX 43 H39 2 0.816810 0.934213 0.365886 11.00000 -1.20000 AFIX 0 C26 1 1.051813 0.847958 0.747791 11.00000 0.01504 0.09019 = 0.04574 0.01314 -0.00562 0.00988 C37 1 0.685458 0.873608 0.174233 11.00000 0.04340 0.20931 = 0.04105 0.01585 0.01719 0.00560 AFIX 43 H37 2 0.649616 0.910551 0.121303 11.00000 -1.20000 AFIX 0 C9 1 0.495246 0.413227 0.674095 11.00000 0.03178 0.08295 = 0.03690 0.00310 0.00379 0.00134 AFIX 23 H9A 2 0.452468 0.369608 0.702619 11.00000 -1.20000 H9B 2 0.529592 0.484949 0.709670 11.00000 -1.20000 AFIX 0 C18 1 1.121783 0.487723 0.919634 11.00000 0.05613 0.08465 = 0.06157 -0.01839 0.01988 -0.03254 AFIX 137 H18A 2 1.170555 0.539459 0.902289 11.00000 -1.50000 H18B 2 1.158305 0.411836 0.946628 11.00000 -1.50000 H18C 2 1.097646 0.534329 0.959154 11.00000 -1.50000 AFIX 0 C31 1 0.454601 0.877863 0.816492 11.00000 0.05289 0.06768 = 0.07102 0.02073 0.03479 0.02050 C19 1 1.010315 0.213119 0.914376 11.00000 0.05590 0.03107 = 0.07187 0.01852 0.01796 0.01725 AFIX 23 H19A 2 1.066909 0.242247 0.965614 11.00000 -1.20000 H19B 2 0.963920 0.156899 0.932368 11.00000 -1.20000 AFIX 0 C17 1 1.027653 0.453165 0.843956 11.00000 0.03608 0.03897 = 0.02999 0.00245 0.00224 -0.00223 AFIX 23 H17A 2 1.053918 0.412224 0.802837 11.00000 -1.20000 H17B 2 0.991254 0.530777 0.817969 11.00000 -1.20000 AFIX 0 C1 1 0.703208 0.284876 0.560063 11.00000 0.06219 0.14253 = 0.02997 -0.01995 0.01144 -0.02834 AFIX 23 H1A 2 0.715931 0.318703 0.510314 11.00000 -1.20000 H1B 2 0.694266 0.193589 0.552710 11.00000 -1.20000 AFIX 0 C36 1 0.684446 0.746096 0.181023 11.00000 0.08341 0.13450 = 0.12101 -0.04354 0.05887 -0.03635 AFIX 43 H36 2 0.647526 0.696149 0.133932 11.00000 -1.20000 AFIX 0 C38 1 0.738809 0.953887 0.244303 11.00000 0.09954 0.08904 = 0.12997 0.01022 0.09023 0.00186 AFIX 43 H38 2 0.741775 1.042022 0.240603 11.00000 -1.20000 AFIX 0 C34 1 0.785595 0.762989 0.320579 11.00000 0.05739 0.19055 = 0.07313 -0.00925 -0.00142 0.02009 AFIX 43 H34 2 0.823358 0.724809 0.372685 11.00000 -1.20000 AFIX 0 C11 1 0.544724 0.147446 0.659010 11.00000 0.05587 0.03930 = 0.07067 -0.01577 0.00749 -0.02833 AFIX 23 H11A 2 0.594997 0.091206 0.645657 11.00000 -1.20000 H11B 2 0.541474 0.121047 0.713740 11.00000 -1.20000 AFIX 0 C8 1 0.917740 0.175432 0.557770 11.00000 0.11270 0.05891 = 0.09621 -0.01588 0.07287 -0.00446 AFIX 137 H8A 2 0.849917 0.144676 0.519068 11.00000 -1.50000 H8B 2 0.973689 0.115120 0.560963 11.00000 -1.50000 H8C 2 0.934512 0.255474 0.537639 11.00000 -1.50000 AFIX 0 C10 1 0.420444 0.463757 0.592746 11.00000 0.06265 0.09647 = 0.05356 0.00595 0.00538 0.02182 AFIX 137 H10A 2 0.418404 0.407085 0.547126 11.00000 -1.50000 H10B 2 0.444895 0.545992 0.582231 11.00000 -1.50000 H10C 2 0.349311 0.471107 0.595897 11.00000 -1.50000 AFIX 0 C20 1 1.060858 0.138298 0.865403 11.00000 0.12506 0.04754 = 0.09910 0.00763 0.04888 0.02352 AFIX 137 H20A 2 1.006280 0.092674 0.821407 11.00000 -1.50000 H20B 2 1.110672 0.079036 0.902491 11.00000 -1.50000 H20C 2 1.099044 0.193705 0.839924 11.00000 -1.50000 AFIX 0 C6 1 0.847495 0.509185 0.542174 11.00000 0.08687 0.06752 = 0.05586 0.01700 0.02792 0.01043 AFIX 137 H6A 2 0.838415 0.442534 0.500975 11.00000 -1.50000 H6B 2 0.899320 0.569678 0.536796 11.00000 -1.50000 H6C 2 0.779465 0.550936 0.532312 11.00000 -1.50000 AFIX 0 C35 1 0.737595 0.692244 0.256870 11.00000 0.08694 0.08745 = 0.12307 0.01653 0.04932 -0.00104 AFIX 43 H35 2 0.739327 0.604198 0.262805 11.00000 -1.20000 AFIX 0 HKLF 4 REM 4_a.res in P2(1) REM R1 = 0.0916 for 4599 Fo > 4sig(Fo) and 0.1754 for all 8426 data REM 541 parameters refined using 1 restraints END WGHT 0.0776 0.0000 REM Highest difference peak 1.660, deepest hole -0.868, 1-sigma level 0.122 Q1 1 0.7597 0.4107 0.7580 11.00000 0.05 1.66 Q2 1 0.7473 0.6398 0.7435 11.00000 0.05 1.64 Q3 1 0.7536 -0.0166 0.7556 11.00000 0.05 1.05 Q4 1 0.7622 0.2315 0.7544 11.00000 0.05 1.02 Q5 1 0.7424 0.8254 0.7445 11.00000 0.05 0.94 Q6 1 0.8044 0.4067 0.6461 11.00000 0.05 0.80 Q7 1 0.9188 0.4207 0.8347 11.00000 0.05 0.71 Q8 1 0.5970 0.4101 0.6706 11.00000 0.05 0.63 Q9 1 0.7041 0.2546 0.8752 11.00000 0.05 0.58 Q10 1 0.9173 0.3035 0.9365 11.00000 0.05 0.55 Q11 1 0.5967 0.2056 0.6755 11.00000 0.05 0.53 ; _shelx_res_checksum 18832 _shelx_hkl_file ; 3 0 0 20.40 15.80 -3 0 0 28.50 19.20 -4 0 0 400.46 50.69 4 0 0 369.36 50.89 -5 0 0 45.60 26.90 5 0 0 90.69 35.50 6 0 0 688.63 38.70 7 0 0 39.50 11.40 8 0 0 153.78 16.40 9 0 0 45.70 12.20 10 0 0 90.99 16.00 11 0 0 38.70 13.80 12 0 0 23.10 13.50 13 0 0 28.10 15.50 14 0 0 21.20 16.30 0 1 0 2.50 3.80 1 -1 0 746.03 35.80 -1 1 0 692.23 34.20 2 -1 0 11.30 2.90 -2 1 0 9.60 2.90 3 -1 0 443.56 23.30 4 -1 0 88.49 8.20 5 -1 0 339.07 20.90 6 -1 0 49.60 9.00 7 -1 0 33.10 8.80 8 -1 0 12.90 9.00 8 1 0 5.90 7.50 9 -1 0 254.97 21.50 9 1 0 231.18 22.50 10 -1 0 23.80 11.50 10 1 0 33.10 13.00 11 -1 0 31.30 12.10 11 1 0 17.00 12.80 12 -1 0 100.89 17.90 12 1 0 49.30 17.80 13 -1 0 23.70 14.60 13 1 0 28.90 15.80 14 -1 0 7.00 13.50 14 1 0 5.40 14.50 15 -1 0 -17.30 15.00 15 1 0 -6.80 15.70 0 2 0 9999.00 467.05 -1 -2 0 21.20 7.10 1 -2 0 22.00 6.20 1 2 0 22.60 7.00 -1 2 0 21.00 6.40 -1 2 0 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15 118.69 16.20 4 -4 -15 149.59 28.60 4 -4 -15 111.19 22.30 4 4 -15 108.29 17.50 -4 4 15 96.09 19.70 4 4 -15 115.79 10.90 3 -4 -15 -3.00 12.20 -3 -4 15 9.80 9.30 3 -4 -15 37.40 19.10 -3 4 15 1.30 15.60 3 4 -15 31.80 9.50 -3 4 15 4.70 13.70 2 -4 -15 225.28 35.00 -2 -4 15 167.18 18.20 2 -4 -15 164.18 24.00 -2 4 15 101.49 20.60 2 4 -15 150.68 17.40 2 4 -15 133.09 28.70 1 -4 -15 28.80 16.20 1 -4 -15 23.20 18.80 -1 -4 15 23.80 9.30 1 4 -15 26.00 14.20 -1 4 15 18.90 12.40 1 4 -15 31.00 12.70 0 -4 -15 20.60 13.70 0 -4 15 -2.50 6.70 0 -4 -15 20.20 20.20 0 4 15 -11.10 7.50 0 4 -15 -17.30 10.60 -1 -4 -15 17.30 18.20 1 -4 15 -2.70 7.40 -1 4 -15 14.90 14.80 1 4 15 -1.50 12.50 -2 -4 -15 52.69 24.20 2 -4 15 24.30 9.00 -2 4 -15 24.70 15.10 2 4 15 48.10 14.90 3 -4 15 -3.30 6.70 -3 -4 -15 22.10 18.30 3 4 15 -3.90 10.70 -4 -4 -15 41.00 20.40 5 -4 15 -6.50 7.10 -5 -4 -15 14.00 17.20 5 4 15 17.50 14.20 12 -5 -15 16.60 12.80 12 -5 -15 -13.80 19.80 -12 5 15 16.80 16.60 -12 5 15 0.80 16.30 12 5 -15 4.50 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19 -8.50 11.20 3 -3 -19 -6.50 10.40 3 -3 -19 44.60 17.50 3 3 -19 30.60 11.70 -3 3 19 -5.30 14.10 3 3 -19 9.50 11.00 2 -3 -19 30.20 15.70 -2 -3 19 -29.80 8.60 2 -3 -19 -4.40 11.90 2 3 -19 -7.90 9.90 2 3 -19 23.70 14.20 -2 3 19 -15.40 14.30 1 -3 -19 15.90 17.30 1 -3 -19 88.59 24.50 -1 -3 19 -5.10 10.10 -1 3 19 17.50 15.70 1 3 -19 0.40 10.10 1 3 -19 31.60 15.10 9 -4 -19 1.30 18.60 9 -4 -19 -9.00 12.80 -9 -4 19 -28.10 9.30 9 4 -19 -26.50 18.50 -9 4 19 -30.20 10.40 -9 4 19 14.90 18.00 8 -4 -19 8.00 17.60 8 -4 -19 0.90 12.90 -8 4 19 -9.00 14.80 -8 4 19 -21.70 10.70 8 4 -19 1.70 11.50 7 -4 -19 4.10 16.00 7 -4 -19 -8.50 11.60 7 4 -19 -6.50 9.70 -7 4 19 5.80 19.40 -7 4 19 -4.60 14.40 6 -4 -19 58.69 20.90 6 -4 -19 -9.00 10.70 -6 -4 19 -17.00 8.50 6 4 -19 9.50 11.10 -6 4 19 32.10 20.70 -6 4 19 -18.90 12.40 5 -4 -19 8.40 13.00 5 -4 -19 8.90 14.30 -5 -4 19 -12.40 10.80 5 4 -19 -4.80 7.60 5 4 -19 16.40 13.20 -5 4 19 -1.00 12.20 4 -4 -19 24.10 13.10 4 -4 -19 7.20 16.30 -4 -4 19 4.80 11.50 -4 4 19 1.80 15.00 4 4 -19 53.39 10.20 4 4 -19 25.40 12.70 3 -4 -19 62.49 19.40 -3 4 19 -4.80 13.30 3 4 -19 14.70 11.70 2 -4 -19 82.59 23.30 2 -4 -19 12.60 14.50 -2 -4 19 -6.90 9.40 2 4 -19 10.40 12.40 2 4 -19 50.39 13.10 -2 4 19 -9.60 13.40 7 -5 -19 15.60 20.50 -7 -5 19 -16.80 13.10 7 -5 -19 -6.20 12.20 -7 5 19 22.30 19.80 -7 5 19 -0.20 14.60 7 5 -19 23.10 13.20 6 -5 -19 61.59 20.70 6 -5 -19 30.20 17.60 -6 -5 19 -7.90 10.60 -6 5 19 7.20 18.40 6 5 -19 19.60 14.00 5 -5 -19 26.80 17.60 5 5 -19 7.00 11.00 -5 5 19 18.20 22.20 -5 5 19 -19.40 12.00 4 -5 -19 -2.80 13.80 4 -5 -19 28.20 23.40 -4 -5 19 -1.70 9.90 4 5 -19 -9.40 10.00 4 5 -19 1.50 5.60 9 0 -20 -24.20 14.70 -9 0 20 6.40 13.90 8 0 -20 -22.90 11.50 8 0 -20 16.50 15.30 -8 0 20 -27.00 11.00 7 0 -20 7.50 12.10 7 0 -20 17.80 19.40 6 0 -20 -1.40 11.20 -6 0 20 -20.80 10.90 6 0 -20 76.19 27.00 -5 0 20 -22.50 11.20 5 0 -20 -16.80 8.80 5 0 -20 25.60 14.20 -4 0 20 -16.50 11.30 4 0 -20 39.10 15.70 4 0 -20 9.40 12.70 -3 0 20 14.40 15.00 3 0 -20 -10.50 10.00 3 0 -20 49.60 17.80 2 0 -20 -18.00 13.10 -2 0 20 -23.00 11.10 2 0 -20 55.69 18.00 9 -1 -20 -31.40 15.20 -9 -1 20 3.20 11.60 -9 1 20 36.60 31.70 9 1 -20 -17.10 19.10 -9 1 20 -27.10 12.30 8 -1 -20 18.70 14.40 8 -1 -20 -11.20 16.10 -8 -1 20 -22.70 11.10 8 1 -20 -22.00 11.70 -8 1 20 -33.90 9.60 8 1 -20 1.70 13.60 7 -1 -20 40.90 17.20 7 -1 -20 -9.70 11.10 7 1 -20 28.00 14.20 7 1 -20 20.00 13.90 -7 1 20 -14.20 12.80 -6 -1 20 -13.70 11.60 6 -1 -20 9.80 11.80 6 -1 -20 40.50 18.30 6 1 -20 26.10 14.50 -6 1 20 10.40 14.40 6 1 -20 16.40 13.70 5 -1 -20 18.40 15.50 -5 -1 20 -11.50 12.10 5 -1 -20 11.20 12.90 5 1 -20 -2.10 11.20 -5 1 20 1.50 12.50 5 1 -20 6.80 13.20 4 -1 -20 7.50 12.10 -4 -1 20 -14.90 11.70 4 -1 -20 21.00 15.00 -4 1 20 -17.60 13.20 4 1 -20 48.50 19.30 4 1 -20 76.29 19.50 -3 -1 20 -29.00 11.30 3 -1 -20 -18.00 10.40 3 1 -20 32.60 14.40 3 1 -20 -25.90 8.80 2 -1 -20 58.99 18.00 -2 -1 20 -13.50 10.70 2 1 -20 21.30 16.00 -2 1 20 -15.40 11.50 2 1 -20 -6.00 12.20 -8 -2 20 -12.80 11.90 8 -2 -20 -16.30 10.70 8 -2 -20 30.60 18.60 8 2 -20 -4.80 11.60 -8 2 20 -40.70 11.90 -8 2 20 16.00 17.60 -7 -2 20 -10.60 11.60 7 -2 -20 -2.90 12.90 7 -2 -20 53.09 19.60 7 2 -20 3.20 11.00 -7 2 20 -13.40 11.20 7 2 -20 -8.60 11.00 -6 -2 20 -19.90 10.90 6 -2 -20 -4.20 9.50 6 -2 -20 26.80 16.80 -6 2 20 -11.10 12.70 6 2 -20 -3.80 11.30 5 -2 -20 -1.00 14.90 5 -2 -20 3.20 11.90 -5 -2 20 -24.00 11.60 5 2 -20 -6.80 11.60 5 2 -20 17.30 12.20 -5 2 20 -29.90 13.50 -4 -2 20 -34.20 11.30 4 -2 -20 40.90 17.60 4 -2 -20 -22.30 8.50 -4 2 20 -25.10 9.50 4 2 -20 37.70 12.90 4 2 -20 -10.50 9.80 -3 -2 20 -20.70 11.10 -3 2 20 5.70 12.50 3 2 -20 -7.50 10.30 7 -3 -20 28.30 18.40 7 -3 -20 16.70 16.30 -7 3 20 19.50 20.60 7 3 -20 21.00 14.70 -7 3 20 -13.20 12.80 6 -3 -20 9.50 15.60 -6 -3 20 -5.50 12.60 -6 3 20 -20.10 12.00 6 3 -20 32.40 15.00 6 3 -20 8.80 9.30 5 -3 -20 42.10 21.00 -5 -3 20 -15.40 10.60 5 -3 -20 17.70 16.30 5 3 -20 15.40 9.90 4 -3 -20 61.59 20.40 -4 3 20 -1.70 13.40 4 3 -20 54.49 14.00 4 3 -20 2.10 10.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 98096 _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.62(4) 2 0.38(4) _vrf_PLAT341_4_a ; PROBLEM:Low Bond Precision on C-C Bonds ............... 0.03393 Ang. RESPONSE: This is mainly due to disorder rings both for a co-cristallized benzene solvent molecule and for the pentafluorinated rings attached to the Zn. However, this does not affect the core of the structure and the final model has a reasonable quality. ;