data_20220624lb_0m _audit_creation_date 2023-02-27 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _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 '4(C22 H16 Cl2 Fe)' _chemical_formula_sum 'C88 H64 Cl8 Fe4' _chemical_formula_weight 1628.39 _chemical_absolute_configuration ? _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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 'triclinic' _space_group_IT_number 1 _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 10.9681(16) _cell_length_b 7.6771(11) _cell_length_c 21.343(4) _cell_angle_alpha 90 _cell_angle_beta 90.092(6) _cell_angle_gamma 90 _cell_volume 1797.2(5) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7726 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 24.8335 _cell_measurement_theta_min 2.6651 _shelx_estimated_absorpt_T_max 0.915 _shelx_estimated_absorpt_T_min 0.876 _exptl_absorpt_coefficient_mu 1.137 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5660 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0608 _diffrn_reflns_av_unetI/netI 0.0911 _diffrn_reflns_Laue_measured_fraction_full 0.961 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 21893 _diffrn_reflns_point_group_measured_fraction_full 0.886 _diffrn_reflns_point_group_measured_fraction_max 0.886 _diffrn_reflns_theta_full 24.997 _diffrn_reflns_theta_max 24.997 _diffrn_reflns_theta_min 2.086 _diffrn_ambient_temperature 296.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_device_type Bruker _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.844 _reflns_Friedel_fraction_full 0.811 _reflns_Friedel_fraction_max 0.811 _reflns_number_gt 8901 _reflns_number_total 11193 _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 ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.273 _refine_diff_density_min -0.250 _refine_diff_density_rms 0.048 _refine_ls_abs_structure_details ; Flack x determined using 3568 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.023(15) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 901 _refine_ls_number_reflns 11193 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0409 _refine_ls_restrained_S_all 0.974 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0924 _refine_ls_wR_factor_ref 0.1010 _refine_special_details ? _olex2_refinement_description ; 1.a Aromatic/amide H refined with riding coordinates: C00F(H00F), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C019(H019), C01B(H01B), C01C(H01C), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _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 Fe01 Fe 0.26259(8) 0.27110(10) 0.26000(5) 0.0372(3) Uani 1 1 d . . . . . Fe02 Fe 0.73714(8) 0.77112(10) 0.26002(5) 0.0373(3) Uani 1 1 d . . . . . Fe03 Fe 0.73737(8) -0.27059(10) 0.75997(5) 0.0370(3) Uani 1 1 d . . . . . Fe04 Fe 0.26250(8) 0.22942(10) -0.24001(5) 0.0373(3) Uani 1 1 d . . . . . Cl05 Cl 0.0345(2) 0.5693(3) 0.05889(11) 0.0674(6) Uani 1 1 d . . . . . Cl06 Cl 0.6183(2) 0.0882(3) 0.44133(10) 0.0716(6) Uani 1 1 d . . . . . Cl07 Cl 0.9656(2) 0.0692(3) 1.05897(11) 0.0691(6) Uani 1 1 d . . . . . Cl08 Cl 0.9652(2) 0.4310(3) 0.55901(10) 0.0677(6) Uani 1 1 d . . . . . Cl09 Cl 0.0342(2) -0.0694(3) 0.55891(11) 0.0681(6) Uani 1 1 d . . . . . Cl0A Cl 0.6183(2) 0.4121(3) -0.05848(11) 0.0714(6) Uani 1 1 d . . . . . Cl0B Cl 0.3814(2) -0.0879(3) -0.05881(10) 0.0722(6) Uani 1 1 d . . . . . Cl0C Cl 0.3818(2) 0.5882(3) -0.55866(11) 0.0716(6) Uani 1 1 d . . . . . C00D C 0.2460(6) 0.0410(8) 0.3804(3) 0.0402(16) Uani 1 1 d . . . . . C00E C 0.2457(6) 0.4588(8) -0.1195(3) 0.0424(17) Uani 1 1 d . . . . . C00F C 0.2843(7) 0.0095(9) 0.2613(3) 0.0391(18) Uani 1 1 d . . . . . H00F H 0.223915 -0.072240 0.252820 0.047 Uiso 1 1 calc R U . . . C00G C 0.7541(6) 0.5402(8) 0.3811(3) 0.0412(16) Uani 1 1 d . . . . . C00H C 0.6889(6) 0.5799(8) 0.3221(3) 0.0417(16) Uani 1 1 d . . . . . C00I C 0.6883(6) -0.0788(8) 0.8220(3) 0.0383(16) Uani 1 1 d . . . . . C00J C 0.3108(6) 0.4211(8) -0.1781(3) 0.0411(16) Uani 1 1 d . . . . . C00K C 0.7214(7) 0.4096(10) 0.0562(4) 0.059(2) Uani 1 1 d . . . . . H00K H 0.783337 0.344245 0.038086 0.071 Uiso 1 1 calc R U . . . C00L C 0.4101(6) 0.1992(8) 0.3132(4) 0.0434(16) Uani 1 1 d . . . . . H00L H 0.447196 0.263991 0.344712 0.052 Uiso 1 1 calc R U . . . C00M C 0.7214(7) 0.0902(10) 0.5564(4) 0.059(2) Uani 1 1 d . . . . . H00M H 0.784353 0.153334 0.538138 0.071 Uiso 1 1 calc R U . . . C00N C 0.4417(7) 0.2028(9) 0.2494(4) 0.0479(19) Uani 1 1 d . . . . . H00N H 0.502901 0.270608 0.231645 0.057 Uiso 1 1 calc R U . . . C00O C 0.3113(7) 0.0792(8) 0.3217(3) 0.0437(17) Uani 1 1 d . . . . . C00P C 0.5902(6) 0.6989(9) 0.3131(4) 0.0461(17) Uani 1 1 d . . . . . H00P H 0.553200 0.764173 0.344459 0.055 Uiso 1 1 calc R U . . . C00Q C 0.3634(6) 0.0835(8) 0.2160(3) 0.0405(16) Uani 1 1 d . . . . . C00R C 0.7541(6) -0.0424(8) 0.8809(3) 0.0416(16) Uani 1 1 d . . . . . C00S C 0.2848(7) 0.4919(9) -0.2390(4) 0.0414(19) Uani 1 1 d . . . . . H00S H 0.225163 0.574672 -0.247553 0.050 Uiso 1 1 calc R U . . . C00T C 0.2787(7) 0.5915(10) -0.4436(4) 0.058(2) Uani 1 1 d . . . . . H00T H 0.216638 0.656472 -0.461905 0.070 Uiso 1 1 calc R U . . . C00U C 0.2320(10) -0.0293(11) -0.2286(6) 0.072(3) Uani 1 1 d . . . . . H00U H 0.287606 -0.107415 -0.211403 0.086 Uiso 1 1 calc R U . . . C00V C 0.2794(7) -0.0907(10) 0.0561(4) 0.058(2) Uani 1 1 d . . . . . H00V H 0.217654 -0.156378 0.037873 0.069 Uiso 1 1 calc R U . . . C00W C 0.7162(7) 0.5083(9) 0.2613(4) 0.0419(18) Uani 1 1 d . . . . . H00W H 0.776523 0.426553 0.252839 0.050 Uiso 1 1 calc R U . . . C00X C 0.3756(7) -0.0333(9) 0.0207(4) 0.0478(18) Uani 1 1 d . . . . . C00Y C 0.5583(7) 0.7013(9) 0.2498(4) 0.0446(18) Uani 1 1 d . . . . . H00Y H 0.496780 0.768873 0.232269 0.053 Uiso 1 1 calc R U . . . C00Z C 0.4091(6) 0.3025(9) -0.1873(4) 0.0479(18) Uani 1 1 d . . . . . H00Z H 0.446417 0.237747 -0.155807 0.057 Uiso 1 1 calc R U . . . C010 C 0.2749(7) -0.0499(10) 0.1196(4) 0.0544(19) Uani 1 1 d . . . . . H010 H 0.208917 -0.087153 0.143377 0.065 Uiso 1 1 calc R U . . . C011 C 0.2746(7) 0.5515(10) -0.3806(4) 0.0538(19) Uani 1 1 d . . . . . H011 H 0.209009 0.589951 -0.356765 0.065 Uiso 1 1 calc R U . . . C012 C 0.5904(6) -0.1993(8) 0.8134(4) 0.0457(17) Uani 1 1 d . . . . . H012 H 0.553735 -0.264826 0.844840 0.055 Uiso 1 1 calc R U . . . C013 C 0.3637(6) 0.4169(8) -0.2842(3) 0.0377(16) Uani 1 1 d . . . . . C014 C 0.4410(7) 0.2979(9) -0.2508(4) 0.0451(18) Uani 1 1 d . . . . . H014 H 0.501978 0.229360 -0.268328 0.054 Uiso 1 1 calc R U . . . C015 C 0.3668(6) 0.0451(7) 0.1478(3) 0.0397(16) Uani 1 1 d . . . . . C016 C 0.6248(7) 0.4672(9) 0.0208(4) 0.0463(17) Uani 1 1 d . . . . . C017 C 0.3754(7) 0.5343(9) -0.4791(4) 0.0485(18) Uani 1 1 d . . . . . C018 C 0.6354(6) 0.5832(8) 0.2161(3) 0.0395(16) Uani 1 1 d . . . . . C019 C 0.5586(6) -0.2022(9) 0.7490(4) 0.0445(18) Uani 1 1 d . . . . . H019 H 0.497867 -0.270610 0.731015 0.053 Uiso 1 1 calc R U . . . C01A C 0.8846(7) 0.0283(9) 0.9900(4) 0.0483(19) Uani 1 1 d . . . . . C01B C 0.8469(7) 0.0807(10) 0.8826(4) 0.0560(19) Uani 1 1 d . . . . . H01B H 0.866618 0.140013 0.846046 0.067 Uiso 1 1 calc R U . . . C01C C 0.7252(7) 0.4506(10) 0.1198(4) 0.0528(19) Uani 1 1 d . . . . . H01C H 0.791057 0.413144 0.143736 0.063 Uiso 1 1 calc R U . . . C01D C 0.6235(7) 0.0340(9) 0.5207(4) 0.0487(18) Uani 1 1 d . . . . . C01E C 0.3667(6) 0.4548(7) -0.3519(3) 0.0395(15) Uani 1 1 d . . . . . C01F C 0.8835(6) 0.4734(9) 0.4907(4) 0.0456(18) Uani 1 1 d . . . . . C01G C 0.7241(7) 0.0509(10) 0.6197(4) 0.055(2) Uani 1 1 d . . . . . H01G H 0.789473 0.089907 0.643724 0.066 Uiso 1 1 calc R U . . . C01H C 0.7156(7) -0.0079(9) 0.7615(4) 0.0426(19) Uani 1 1 d . . . . . H01H H 0.776023 0.073831 0.753020 0.051 Uiso 1 1 calc R U . . . C01I C 0.7288(7) 0.6264(9) 0.4358(4) 0.0545(19) Uani 1 1 d . . . . . H01I H 0.667059 0.709412 0.435932 0.065 Uiso 1 1 calc R U . . . C01J C 0.1158(6) -0.0278(9) 0.4906(4) 0.0469(18) Uani 1 1 d . . . . . C01K C 0.5378(7) 0.6021(8) 0.1099(4) 0.0512(19) Uani 1 1 d . . . . . H01K H 0.475825 0.668837 0.127396 0.061 Uiso 1 1 calc R U . . . C01L C 0.7284(7) -0.1260(9) 0.9362(4) 0.0549(19) Uani 1 1 d . . . . . H01L H 0.665597 -0.207344 0.936802 0.066 Uiso 1 1 calc R U . . . C01M C 0.0893(7) 0.6185(10) -0.0639(4) 0.058(2) Uani 1 1 d . . . . . H01M H 0.028658 0.703133 -0.064149 0.069 Uiso 1 1 calc R U . . . C01N C 0.1512(7) -0.0805(10) 0.3824(4) 0.0521(18) Uani 1 1 d . . . . . H01N H 0.129586 -0.138390 0.345758 0.062 Uiso 1 1 calc R U . . . C01O C 0.2096(8) 0.0935(10) 0.4902(4) 0.057(2) Uani 1 1 d . . . . . H01O H 0.230176 0.152230 0.526809 0.069 Uiso 1 1 calc R U . . . C01P C 0.1535(7) 0.5822(10) -0.1177(4) 0.055(2) Uani 1 1 d . . . . . H01P H 0.134395 0.642641 -0.154150 0.066 Uiso 1 1 calc R U . . . C01Q C 0.6340(6) 0.5449(7) 0.1481(3) 0.0385(15) Uani 1 1 d . . . . . C01R C 0.8469(7) 0.4184(10) 0.3826(4) 0.057(2) Uani 1 1 d . . . . . H01R H 0.867281 0.359335 0.346070 0.069 Uiso 1 1 calc R U . . . C01S C 0.4618(7) 0.1008(9) 0.1114(4) 0.0503(18) Uani 1 1 d . . . . . H01S H 0.524419 0.164957 0.129705 0.060 Uiso 1 1 calc R U . . . C01T C 0.6352(6) -0.0829(8) 0.7163(3) 0.0424(17) Uani 1 1 d . . . . . C01U C 0.9108(7) 0.1178(10) 0.9366(4) 0.059(2) Uani 1 1 d . . . . . H01U H 0.971117 0.202888 0.936528 0.071 Uiso 1 1 calc R U . . . C01V C 0.5376(7) -0.1017(9) 0.6105(4) 0.0500(18) Uani 1 1 d . . . . . H01V H 0.475692 -0.168574 0.627966 0.060 Uiso 1 1 calc R U . . . C01W C 0.2714(7) 0.3749(9) -0.0640(4) 0.056(2) Uani 1 1 d . . . . . H01W H 0.333965 0.293136 -0.063450 0.068 Uiso 1 1 calc R U . . . C01X C 0.7919(8) -0.0945(10) 0.9912(4) 0.059(2) Uani 1 1 d . . . . . H01X H 0.773033 -0.154109 1.027822 0.071 Uiso 1 1 calc R U . . . C01Y C 0.1158(6) 0.5280(9) -0.0096(4) 0.0470(18) Uani 1 1 d . . . . . C01Z C 0.2087(8) 0.4064(10) -0.0091(4) 0.061(2) Uani 1 1 d . . . . . H01Z H 0.228595 0.346875 0.027462 0.073 Uiso 1 1 calc R U . . . C020 C 0.2720(8) 0.1271(9) 0.4358(4) 0.061(2) Uani 1 1 d . . . . . H020 H 0.333627 0.210234 0.436236 0.073 Uiso 1 1 calc R U . . . C021 C 0.6338(6) -0.0433(8) 0.6482(3) 0.0409(16) Uani 1 1 d . . . . . C022 C 0.8543(9) -0.4373(12) 0.8035(4) 0.067(3) Uani 1 1 d . . . . . H022 H 0.869012 -0.443487 0.846348 0.080 Uiso 1 1 calc R U . . . C023 C 0.0896(7) -0.1170(10) 0.4358(4) 0.056(2) Uani 1 1 d . . . . . H023 H 0.029413 -0.202351 0.435584 0.068 Uiso 1 1 calc R U . . . C024 C 0.1463(9) 0.0612(12) -0.1966(5) 0.070(3) Uani 1 1 d . . . . . H024 H 0.131277 0.052779 -0.153834 0.084 Uiso 1 1 calc R U . . . C025 C 0.7920(7) 0.5946(10) 0.4912(4) 0.059(2) Uani 1 1 d . . . . . H025 H 0.772457 0.654303 0.527723 0.071 Uiso 1 1 calc R U . . . C026 C 0.8554(9) 0.9367(12) 0.3030(5) 0.070(3) Uani 1 1 d . . . . . H026 H 0.870816 0.943721 0.345816 0.085 Uiso 1 1 calc R U . . . C027 C 0.4620(7) 0.3993(9) -0.3899(4) 0.0505(18) Uani 1 1 d . . . . . H027 H 0.524270 0.333136 -0.372234 0.061 Uiso 1 1 calc R U . . . C028 C 0.9101(7) 0.3821(10) 0.4371(4) 0.059(2) Uani 1 1 d . . . . . H028 H 0.970209 0.296558 0.437503 0.071 Uiso 1 1 calc R U . . . C029 C 0.1437(9) 0.4356(12) 0.3030(4) 0.068(3) Uani 1 1 d . . . . . H029 H 0.128336 0.441969 0.345761 0.081 Uiso 1 1 calc R U . . . C02A C 0.7691(10) -0.5297(11) 0.7717(6) 0.075(3) Uani 1 1 d . . . . . H02A H 0.714365 -0.608980 0.788788 0.090 Uiso 1 1 calc R U . . . C02B C 0.2314(10) 0.5319(12) 0.2714(6) 0.076(3) Uani 1 1 d . . . . . H02B H 0.285240 0.611838 0.289004 0.092 Uiso 1 1 calc R U . . . C02C C 0.4672(7) 0.4391(9) -0.4530(4) 0.0548(19) Uani 1 1 d . . . . . H02C H 0.532451 0.401525 -0.477300 0.066 Uiso 1 1 calc R U . . . C02D C 0.9165(8) 0.8298(12) 0.2621(6) 0.075(3) Uani 1 1 d . . . . . H02D H 0.977925 0.751023 0.272115 0.090 Uiso 1 1 calc R U . . . C02E C 0.0823(8) 0.3286(12) 0.2612(6) 0.070(3) Uani 1 1 d . . . . . H02E H 0.019940 0.250819 0.270665 0.084 Uiso 1 1 calc R U . . . C02F C 0.4667(7) 0.0628(9) 0.0468(4) 0.0559(19) Uani 1 1 d . . . . . H02F H 0.531166 0.102835 0.022473 0.067 Uiso 1 1 calc R U . . . C02G C 0.8681(10) 0.8624(14) 0.2017(5) 0.081(3) Uani 1 1 d . . . . . H02G H 0.892649 0.810346 0.164448 0.097 Uiso 1 1 calc R U . . . C02H C 0.5339(7) -0.0605(10) 0.5469(4) 0.056(2) Uani 1 1 d . . . . . H02H H 0.468932 -0.098687 0.522385 0.067 Uiso 1 1 calc R U . . . C02I C 0.1329(11) 0.3606(14) 0.2011(5) 0.087(4) Uani 1 1 d . . . . . H02I H 0.109516 0.307335 0.163866 0.104 Uiso 1 1 calc R U . . . C02J C 0.1323(10) 0.1380(14) -0.2989(5) 0.081(3) Uani 1 1 d . . . . . H02J H 0.108428 0.189527 -0.336424 0.097 Uiso 1 1 calc R U . . . C02K C 0.2223(10) 0.0152(13) -0.2916(6) 0.083(3) Uani 1 1 d . . . . . H02K H 0.269489 -0.030946 -0.323693 0.099 Uiso 1 1 calc R U . . . C02L C 0.5331(8) 0.5618(9) 0.0471(4) 0.059(2) Uani 1 1 d . . . . . H02L H 0.467706 0.598930 0.022803 0.071 Uiso 1 1 calc R U . . . C02M C 0.0828(9) 0.1715(13) -0.2394(6) 0.080(3) Uani 1 1 d . . . . . H02M H 0.020932 0.250013 -0.229823 0.096 Uiso 1 1 calc R U . . . C02N C 0.8669(11) -0.3615(14) 0.7007(5) 0.082(3) Uani 1 1 d . . . . . H02N H 0.889428 -0.309057 0.663208 0.099 Uiso 1 1 calc R U . . . C02O C 0.9173(8) -0.3294(12) 0.7603(6) 0.078(3) Uani 1 1 d . . . . . H02O H 0.980033 -0.252110 0.769595 0.093 Uiso 1 1 calc R U . . . C02P C 0.7689(10) 1.0311(11) 0.2719(6) 0.074(3) Uani 1 1 d . . . . . H02P H 0.714492 1.110188 0.289429 0.089 Uiso 1 1 calc R U . . . C02Q C 0.7784(10) -0.4845(14) 0.7088(6) 0.082(3) Uani 1 1 d . . . . . H02Q H 0.731153 -0.531411 0.676744 0.098 Uiso 1 1 calc R U . . . C02R C 0.7778(10) 0.9860(13) 0.2085(6) 0.084(3) Uani 1 1 d . . . . . H02R H 0.730592 1.031851 0.176219 0.101 Uiso 1 1 calc R U . . . C02S C 0.2234(11) 0.4854(13) 0.2078(6) 0.088(3) Uani 1 1 d . . . . . H02S H 0.270810 0.530704 0.175636 0.105 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 Fe01 0.0387(6) 0.0335(5) 0.0394(6) 0.0023(4) 0.0007(5) 0.0020(5) Fe02 0.0388(6) 0.0341(6) 0.0389(6) 0.0024(4) -0.0007(5) -0.0022(4) Fe03 0.0388(6) 0.0334(5) 0.0388(6) -0.0019(4) -0.0005(5) 0.0013(4) Fe04 0.0382(6) 0.0328(5) 0.0411(6) -0.0028(4) 0.0002(5) -0.0022(4) Cl05 0.0746(14) 0.0751(13) 0.0526(14) -0.0028(10) 0.0163(10) 0.0040(10) Cl06 0.0962(17) 0.0742(13) 0.0443(13) 0.0086(10) -0.0023(11) 0.0059(11) Cl07 0.0782(14) 0.0750(13) 0.0540(14) -0.0007(10) -0.0170(11) -0.0056(10) Cl08 0.0745(14) 0.0770(13) 0.0514(13) 0.0027(10) -0.0165(11) 0.0017(10) Cl09 0.0771(14) 0.0749(13) 0.0523(14) 0.0015(10) 0.0163(11) -0.0046(10) Cl0A 0.0949(17) 0.0722(13) 0.0472(13) -0.0094(10) -0.0030(11) -0.0077(11) Cl0B 0.0997(17) 0.0723(13) 0.0446(13) -0.0086(10) 0.0016(11) 0.0054(11) Cl0C 0.0951(17) 0.0744(13) 0.0453(13) 0.0090(10) 0.0024(11) -0.0074(11) C00D 0.042(4) 0.039(4) 0.039(4) 0.004(3) -0.009(3) 0.003(3) C00E 0.045(4) 0.035(4) 0.047(5) -0.005(3) -0.003(3) -0.006(3) C00F 0.045(4) 0.032(4) 0.040(5) 0.001(3) -0.005(4) 0.002(3) C00G 0.047(4) 0.040(4) 0.037(4) 0.005(3) 0.006(3) -0.003(3) C00H 0.040(4) 0.034(3) 0.051(5) 0.003(3) 0.005(3) -0.001(3) C00I 0.042(4) 0.034(3) 0.039(4) -0.003(3) 0.007(3) 0.005(3) C00J 0.045(4) 0.036(3) 0.042(5) -0.005(3) -0.002(3) -0.006(3) C00K 0.048(4) 0.062(5) 0.067(6) -0.020(4) 0.001(4) 0.004(4) C00L 0.044(4) 0.043(4) 0.043(5) 0.002(3) -0.005(3) -0.002(3) C00M 0.058(5) 0.063(5) 0.057(6) 0.015(4) 0.006(4) -0.004(4) C00N 0.042(4) 0.044(4) 0.058(6) 0.007(3) 0.000(4) -0.005(3) C00O 0.048(4) 0.035(3) 0.048(5) 0.004(3) -0.004(4) 0.005(3) C00P 0.042(4) 0.051(4) 0.045(5) 0.004(3) 0.008(3) 0.003(3) C00Q 0.046(4) 0.040(4) 0.036(4) 0.000(3) 0.000(3) 0.005(3) C00R 0.044(4) 0.042(4) 0.039(4) -0.007(3) 0.006(3) 0.004(3) C00S 0.042(4) 0.031(4) 0.052(5) -0.004(3) -0.005(4) 0.000(3) C00T 0.056(5) 0.064(5) 0.055(6) 0.013(4) -0.004(4) 0.001(4) C00U 0.072(7) 0.040(5) 0.103(10) -0.014(5) -0.001(6) -0.013(4) C00V 0.056(5) 0.062(5) 0.055(6) -0.019(4) -0.004(4) -0.001(4) C00W 0.048(5) 0.035(4) 0.043(5) -0.002(3) 0.004(4) 0.002(3) C00X 0.056(5) 0.046(4) 0.041(5) 0.001(3) 0.003(3) 0.002(3) C00Y 0.036(4) 0.041(4) 0.057(5) 0.003(3) 0.000(3) -0.002(3) C00Z 0.041(4) 0.045(4) 0.058(5) -0.002(3) -0.009(4) 0.002(3) C010 0.041(4) 0.065(5) 0.057(6) -0.006(4) 0.003(4) -0.013(3) C011 0.051(4) 0.059(5) 0.052(6) 0.008(4) 0.000(4) 0.007(4) C012 0.045(4) 0.043(4) 0.049(5) 0.003(3) 0.013(3) -0.002(3) C013 0.036(4) 0.036(3) 0.042(4) 0.000(3) 0.003(3) -0.002(3) C014 0.038(4) 0.046(4) 0.051(5) 0.002(3) 0.002(3) -0.003(3) C015 0.042(4) 0.031(3) 0.046(5) -0.003(3) 0.002(3) 0.007(3) C016 0.057(4) 0.045(4) 0.037(4) 0.001(3) -0.002(3) -0.009(3) C017 0.066(5) 0.043(4) 0.036(4) 0.004(3) -0.002(4) -0.013(3) C018 0.042(4) 0.037(3) 0.040(4) 0.002(3) 0.000(3) -0.003(3) C019 0.034(4) 0.042(4) 0.058(5) 0.000(3) -0.002(3) -0.001(3) C01A 0.049(4) 0.053(4) 0.042(5) -0.010(4) -0.001(3) 0.005(3) C01B 0.064(5) 0.066(5) 0.038(5) 0.005(3) 0.011(4) -0.017(4) C01C 0.048(4) 0.063(5) 0.047(5) -0.008(4) -0.008(4) 0.007(4) C01D 0.057(5) 0.044(4) 0.045(5) 0.005(3) -0.003(4) 0.003(3) C01E 0.044(4) 0.031(3) 0.044(5) 0.002(3) 0.001(3) -0.006(3) C01F 0.050(4) 0.046(4) 0.040(5) 0.006(3) -0.005(3) -0.003(3) C01G 0.045(4) 0.065(5) 0.054(6) 0.014(4) -0.006(4) -0.010(4) C01H 0.050(5) 0.032(4) 0.046(5) -0.001(3) 0.002(4) 0.001(3) C01I 0.058(5) 0.055(4) 0.050(5) -0.003(4) -0.001(4) 0.013(4) C01J 0.049(4) 0.048(4) 0.043(5) 0.010(3) 0.008(3) 0.002(3) C01K 0.055(4) 0.047(4) 0.052(5) -0.005(3) -0.008(4) 0.011(3) C01L 0.062(5) 0.057(4) 0.046(5) 0.007(4) 0.002(4) -0.019(4) C01M 0.061(5) 0.062(5) 0.051(5) -0.005(4) -0.003(4) 0.014(4) C01N 0.058(5) 0.066(5) 0.032(4) 0.003(3) -0.004(4) -0.022(4) C01O 0.069(5) 0.065(5) 0.038(5) -0.007(4) -0.002(4) -0.013(4) C01P 0.064(5) 0.065(5) 0.036(5) 0.002(3) -0.002(4) 0.018(4) C01Q 0.044(4) 0.029(3) 0.043(4) 0.002(3) 0.002(3) -0.007(3) C01R 0.066(5) 0.064(5) 0.041(5) -0.003(4) 0.007(4) 0.020(4) C01S 0.047(4) 0.057(4) 0.047(5) -0.005(3) 0.004(3) -0.013(3) C01T 0.042(4) 0.037(4) 0.049(5) -0.004(3) -0.003(3) 0.002(3) C01U 0.060(5) 0.064(5) 0.053(6) -0.005(4) 0.000(4) -0.017(4) C01V 0.051(4) 0.051(4) 0.048(5) 0.007(3) -0.004(4) -0.012(3) C01W 0.063(5) 0.054(4) 0.052(5) 0.003(4) 0.002(4) 0.019(4) C01X 0.072(5) 0.059(5) 0.046(5) 0.008(4) -0.003(4) -0.015(4) C01Y 0.051(4) 0.049(4) 0.041(5) -0.005(3) 0.003(3) -0.004(3) C01Z 0.075(6) 0.064(5) 0.044(5) 0.007(4) -0.003(4) 0.016(4) C020 0.071(5) 0.054(4) 0.057(6) -0.007(4) -0.006(4) -0.026(4) C021 0.044(4) 0.035(3) 0.044(4) 0.005(3) -0.001(3) 0.005(3) C022 0.082(7) 0.062(5) 0.057(6) 0.000(4) -0.012(5) 0.032(5) C023 0.062(5) 0.058(5) 0.050(5) 0.003(4) -0.002(4) -0.014(4) C024 0.076(6) 0.072(6) 0.060(6) 0.003(5) 0.009(5) -0.032(5) C025 0.067(5) 0.068(5) 0.043(5) -0.013(4) -0.002(4) 0.020(4) C026 0.075(6) 0.066(6) 0.070(7) -0.001(5) -0.018(5) -0.035(5) C027 0.052(4) 0.051(4) 0.049(5) 0.003(3) 0.005(4) 0.013(3) C028 0.062(5) 0.062(5) 0.053(5) 0.005(4) -0.001(4) 0.016(4) C029 0.079(6) 0.060(5) 0.065(6) 0.003(5) 0.016(5) 0.033(5) C02A 0.074(7) 0.037(5) 0.113(10) -0.002(5) 0.007(6) 0.007(4) C02B 0.080(7) 0.039(5) 0.110(10) -0.006(5) -0.011(7) 0.013(5) C02C 0.057(5) 0.057(4) 0.051(5) 0.001(4) 0.017(4) 0.002(4) C02D 0.042(5) 0.061(6) 0.122(10) 0.008(6) -0.004(5) -0.006(4) C02E 0.044(5) 0.056(6) 0.110(9) 0.006(5) 0.006(5) 0.005(4) C02F 0.058(5) 0.055(4) 0.055(5) 0.005(4) 0.017(4) -0.007(4) C02G 0.087(7) 0.097(8) 0.058(7) -0.009(5) 0.030(5) -0.050(6) C02H 0.059(5) 0.061(5) 0.047(5) 0.000(4) -0.015(4) -0.009(4) C02I 0.097(8) 0.093(8) 0.071(8) -0.013(6) -0.040(7) 0.049(7) C02J 0.090(7) 0.090(7) 0.062(7) 0.007(5) -0.023(6) -0.041(6) C02K 0.081(7) 0.081(7) 0.086(9) -0.047(6) 0.027(6) -0.036(6) C02L 0.071(5) 0.054(4) 0.052(5) -0.002(4) -0.019(4) 0.007(4) C02M 0.044(5) 0.067(6) 0.129(11) -0.014(6) 0.003(6) -0.018(5) C02N 0.101(8) 0.086(7) 0.060(7) 0.022(5) 0.031(6) 0.047(7) C02O 0.041(5) 0.058(6) 0.134(11) -0.006(6) -0.008(6) 0.016(5) C02P 0.083(7) 0.035(5) 0.104(10) -0.006(5) 0.005(6) -0.012(4) C02Q 0.082(7) 0.075(7) 0.088(9) -0.039(6) -0.020(6) 0.025(6) C02R 0.086(7) 0.067(6) 0.100(10) 0.045(6) -0.026(6) -0.025(5) C02S 0.096(8) 0.070(6) 0.098(10) 0.043(6) 0.024(7) 0.030(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe01 C00F 2.022(7) . ? Fe01 C00L 2.051(6) . ? Fe01 C00N 2.047(8) . ? Fe01 C00O 2.046(7) . ? Fe01 C00Q 2.045(6) . ? Fe01 C029 2.035(8) . ? Fe01 C02B 2.046(9) . ? Fe01 C02E 2.027(9) . ? Fe01 C02I 2.017(8) . ? Fe01 C02S 2.032(9) . ? Fe02 C00H 2.047(7) . ? Fe02 C00P 2.048(7) . ? Fe02 C00W 2.031(7) . ? Fe02 C00Y 2.044(7) . ? Fe02 C018 2.050(6) . ? Fe02 C026 2.034(7) . ? Fe02 C02D 2.019(9) . ? Fe02 C02G 2.028(9) . ? Fe02 C02P 2.042(8) . ? Fe02 C02R 2.033(9) . ? Fe03 C00I 2.052(6) . ? Fe03 C012 2.051(7) . ? Fe03 C019 2.043(7) . ? Fe03 C01H 2.031(7) . ? Fe03 C01T 2.049(6) . ? Fe03 C022 2.035(7) . ? Fe03 C02A 2.035(9) . ? Fe03 C02N 2.027(9) . ? Fe03 C02O 2.024(9) . ? Fe03 C02Q 2.024(8) . ? Fe04 C00J 2.048(6) . ? Fe04 C00S 2.030(7) . ? Fe04 C00U 2.029(9) . ? Fe04 C00Z 2.040(6) . ? Fe04 C013 2.049(7) . ? Fe04 C014 2.041(7) . ? Fe04 C024 2.038(9) . ? Fe04 C02J 2.027(8) . ? Fe04 C02K 2.026(8) . ? Fe04 C02M 2.021(9) . ? Cl05 C01Y 1.743(8) . ? Cl06 C01D 1.745(8) . ? Cl07 C01A 1.747(7) . ? Cl08 C01F 1.740(7) . ? Cl09 C01J 1.741(8) . ? Cl0A C016 1.745(8) . ? Cl0B C00X 1.749(8) . ? Cl0C C017 1.749(8) . ? C00D C00O 1.474(11) . ? C00D C01N 1.397(10) . ? C00D C020 1.384(10) . ? C00E C00J 1.470(10) . ? C00E C01P 1.386(10) . ? C00E C01W 1.377(10) . ? C00F H00F 0.9300 . ? C00F C00O 1.427(10) . ? C00F C00Q 1.418(11) . ? C00G C00H 1.479(10) . ? C00G C01I 1.372(10) . ? C00G C01R 1.383(10) . ? C00H C00P 1.429(9) . ? C00H C00W 1.440(10) . ? C00I C00R 1.476(9) . ? C00I C012 1.428(10) . ? C00I C01H 1.434(11) . ? C00J C00S 1.438(10) . ? C00J C00Z 1.425(10) . ? C00K H00K 0.9300 . ? C00K C016 1.374(10) . ? C00K C01C 1.393(11) . ? C00L H00L 0.9300 . ? C00L C00N 1.407(11) . ? C00L C00O 1.434(10) . ? C00M H00M 0.9300 . ? C00M C01D 1.384(10) . ? C00M C01G 1.385(11) . ? C00N H00N 0.9300 . ? C00N C00Q 1.443(10) . ? C00P H00P 0.9300 . ? C00P C00Y 1.395(10) . ? C00Q C015 1.486(10) . ? C00R C01B 1.390(10) . ? C00R C01L 1.373(11) . ? C00S H00S 0.9300 . ? C00S C013 1.419(10) . ? C00T H00T 0.9300 . ? C00T C011 1.380(11) . ? C00T C017 1.376(11) . ? C00U H00U 0.9300 . ? C00U C024 1.354(14) . ? C00U C02K 1.391(15) . ? C00V H00V 0.9300 . ? C00V C00X 1.372(11) . ? C00V C010 1.390(11) . ? C00W H00W 0.9300 . ? C00W C018 1.430(10) . ? C00X C02F 1.361(10) . ? C00Y H00Y 0.9300 . ? C00Y C018 1.434(10) . ? C00Z H00Z 0.9300 . ? C00Z C014 1.401(11) . ? C010 H010 0.9300 . ? C010 C015 1.382(9) . ? C011 H011 0.9300 . ? C011 C01E 1.394(9) . ? C012 H012 0.9300 . ? C012 C019 1.419(10) . ? C013 C014 1.435(10) . ? C013 C01E 1.474(10) . ? C014 H014 0.9300 . ? C015 C01S 1.368(10) . ? C016 C02L 1.363(11) . ? C017 C02C 1.363(10) . ? C018 C01Q 1.482(10) . ? C019 H019 0.9300 . ? C019 C01T 1.426(11) . ? C01A C01U 1.362(12) . ? C01A C01X 1.386(11) . ? C01B H01B 0.9300 . ? C01B C01U 1.376(10) . ? C01C H01C 0.9300 . ? C01C C01Q 1.374(10) . ? C01D C02H 1.344(11) . ? C01E C027 1.391(10) . ? C01F C025 1.369(10) . ? C01F C028 1.374(11) . ? C01G H01G 0.9300 . ? C01G C021 1.370(10) . ? C01H H01H 0.9300 . ? C01H C01T 1.427(10) . ? C01I H01I 0.9300 . ? C01I C025 1.390(10) . ? C01J C01O 1.387(11) . ? C01J C023 1.386(10) . ? C01K H01K 0.9300 . ? C01K C01Q 1.403(9) . ? C01K C02L 1.376(11) . ? C01L H01L 0.9300 . ? C01L C01X 1.384(10) . ? C01M H01M 0.9300 . ? C01M C01P 1.376(11) . ? C01M C01Y 1.383(11) . ? C01N H01N 0.9300 . ? C01N C023 1.354(11) . ? C01O H01O 0.9300 . ? C01O C020 1.372(12) . ? C01P H01P 0.9300 . ? C01R H01R 0.9300 . ? C01R C028 1.381(10) . ? C01S H01S 0.9300 . ? C01S C02F 1.411(11) . ? C01T C021 1.484(10) . ? C01U H01U 0.9300 . ? C01V H01V 0.9300 . ? C01V C021 1.400(9) . ? C01V C02H 1.394(11) . ? C01W H01W 0.9300 . ? C01W C01Z 1.380(12) . ? C01X H01X 0.9300 . ? C01Y C01Z 1.382(10) . ? C01Z H01Z 0.9300 . ? C020 H020 0.9300 . ? C022 H022 0.9300 . ? C022 C02A 1.355(13) . ? C022 C02O 1.420(15) . ? C023 H023 0.9300 . ? C024 H024 0.9300 . ? C024 C02M 1.426(14) . ? C025 H025 0.9300 . ? C026 H026 0.9300 . ? C026 C02D 1.374(14) . ? C026 C02P 1.366(14) . ? C027 H027 0.9300 . ? C027 C02C 1.383(11) . ? C028 H028 0.9300 . ? C029 H029 0.9300 . ? C029 C02B 1.389(15) . ? C029 C02E 1.387(13) . ? C02A H02A 0.9300 . ? C02A C02Q 1.391(15) . ? C02B H02B 0.9300 . ? C02B C02S 1.406(15) . ? C02C H02C 0.9300 . ? C02D H02D 0.9300 . ? C02D C02G 1.415(14) . ? C02E H02E 0.9300 . ? C02E C02I 1.419(15) . ? C02F H02F 0.9300 . ? C02G H02G 0.9300 . ? C02G C02R 1.379(15) . ? C02H H02H 0.9300 . ? C02I H02I 0.9300 . ? C02I C02S 1.386(15) . ? C02J H02J 0.9300 . ? C02J C02K 1.374(14) . ? C02J C02M 1.406(15) . ? C02K H02K 0.9300 . ? C02L H02L 0.9300 . ? C02M H02M 0.9300 . ? C02N H02N 0.9300 . ? C02N C02O 1.407(14) . ? C02N C02Q 1.365(15) . ? C02O H02O 0.9300 . ? C02P H02P 0.9300 . ? C02P C02R 1.401(15) . ? C02Q H02Q 0.9300 . ? C02R H02R 0.9300 . ? C02S H02S 0.9300 . ? 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 C00F Fe01 C00L 68.4(3) . . ? C00F Fe01 C00N 68.5(3) . . ? C00F Fe01 C00O 41.1(3) . . ? C00F Fe01 C00Q 40.8(3) . . ? C00F Fe01 C029 133.3(4) . . ? C00F Fe01 C02B 171.8(5) . . ? C00F Fe01 C02E 109.3(4) . . ? C00F Fe01 C02S 146.7(4) . . ? C00N Fe01 C00L 40.2(3) . . ? C00O Fe01 C00L 41.0(3) . . ? C00O Fe01 C00N 68.7(3) . . ? C00Q Fe01 C00L 68.8(3) . . ? C00Q Fe01 C00N 41.3(3) . . ? C00Q Fe01 C00O 69.4(3) . . ? C00Q Fe01 C02B 146.6(4) . . ? C029 Fe01 C00L 115.0(3) . . ? C029 Fe01 C00N 145.6(4) . . ? C029 Fe01 C00O 108.9(3) . . ? C029 Fe01 C00Q 172.5(4) . . ? C029 Fe01 C02B 39.8(4) . . ? C02B Fe01 C00L 109.2(4) . . ? C02B Fe01 C00N 115.1(4) . . ? C02B Fe01 C00O 132.2(4) . . ? C02E Fe01 C00L 145.2(4) . . ? C02E Fe01 C00N 173.9(4) . . ? C02E Fe01 C00O 113.7(4) . . ? C02E Fe01 C00Q 133.4(4) . . ? C02E Fe01 C029 39.9(4) . . ? C02E Fe01 C02B 67.8(4) . . ? C02E Fe01 C02S 68.0(4) . . ? C02I Fe01 C00F 115.4(4) . . ? C02I Fe01 C00L 172.5(5) . . ? C02I Fe01 C00N 134.0(5) . . ? C02I Fe01 C00O 146.0(5) . . ? C02I Fe01 C00Q 109.6(4) . . ? C02I Fe01 C029 67.5(4) . . ? C02I Fe01 C02B 67.9(4) . . ? C02I Fe01 C02E 41.1(4) . . ? C02I Fe01 C02S 40.0(4) . . ? C02S Fe01 C00L 133.4(4) . . ? C02S Fe01 C00N 110.4(4) . . ? C02S Fe01 C00O 172.0(4) . . ? C02S Fe01 C00Q 115.6(4) . . ? C02S Fe01 C029 67.0(4) . . ? C02S Fe01 C02B 40.3(4) . . ? C00H Fe02 C00P 40.8(3) . . ? C00H Fe02 C018 69.5(3) . . ? C00P Fe02 C018 68.5(3) . . ? C00W Fe02 C00H 41.4(3) . . ? C00W Fe02 C00P 68.5(3) . . ? C00W Fe02 C00Y 68.4(3) . . ? C00W Fe02 C018 41.0(3) . . ? C00W Fe02 C026 133.4(4) . . ? C00W Fe02 C02P 171.4(4) . . ? C00W Fe02 C02R 147.0(4) . . ? C00Y Fe02 C00H 68.4(3) . . ? C00Y Fe02 C00P 39.9(3) . . ? C00Y Fe02 C018 41.0(3) . . ? C026 Fe02 C00H 108.7(3) . . ? C026 Fe02 C00P 114.9(4) . . ? C026 Fe02 C00Y 145.4(4) . . ? C026 Fe02 C018 173.0(4) . . ? C026 Fe02 C02P 39.2(4) . . ? C02D Fe02 C00H 113.5(4) . . ? C02D Fe02 C00P 144.7(4) . . ? C02D Fe02 C00W 109.4(4) . . ? C02D Fe02 C00Y 174.6(4) . . ? C02D Fe02 C018 134.2(4) . . ? C02D Fe02 C026 39.6(4) . . ? C02D Fe02 C02G 40.9(4) . . ? C02D Fe02 C02P 67.2(4) . . ? C02D Fe02 C02R 67.4(4) . . ? C02G Fe02 C00H 146.0(4) . . ? C02G Fe02 C00P 172.9(4) . . ? C02G Fe02 C00W 115.6(4) . . ? C02G Fe02 C00Y 134.9(4) . . ? C02G Fe02 C018 110.4(3) . . ? C02G Fe02 C026 67.0(4) . . ? C02G Fe02 C02P 67.5(4) . . ? C02G Fe02 C02R 39.7(4) . . ? C02P Fe02 C00H 131.7(4) . . ? C02P Fe02 C00P 109.3(4) . . ? C02P Fe02 C00Y 115.7(4) . . ? C02P Fe02 C018 146.8(4) . . ? C02R Fe02 C00H 171.6(5) . . ? C02R Fe02 C00P 133.9(4) . . ? C02R Fe02 C00Y 111.5(3) . . ? C02R Fe02 C018 116.3(4) . . ? C02R Fe02 C026 66.2(4) . . ? C02R Fe02 C02P 40.2(4) . . ? C012 Fe03 C00I 40.8(3) . . ? C019 Fe03 C00I 68.7(3) . . ? C019 Fe03 C012 40.6(3) . . ? C019 Fe03 C01T 40.8(3) . . ? C01H Fe03 C00I 41.1(3) . . ? C01H Fe03 C012 68.5(3) . . ? C01H Fe03 C019 68.5(3) . . ? C01H Fe03 C01T 40.9(3) . . ? C01H Fe03 C022 133.7(3) . . ? C01H Fe03 C02A 171.4(4) . . ? C01T Fe03 C00I 69.2(3) . . ? C01T Fe03 C012 68.6(3) . . ? C022 Fe03 C00I 108.8(3) . . ? C022 Fe03 C012 114.2(4) . . ? C022 Fe03 C019 144.9(4) . . ? C022 Fe03 C01T 173.6(4) . . ? C02A Fe03 C00I 131.8(4) . . ? C02A Fe03 C012 109.1(4) . . ? C02A Fe03 C019 115.4(4) . . ? C02A Fe03 C01T 146.8(4) . . ? C02A Fe03 C022 38.9(4) . . ? C02N Fe03 C00I 146.5(4) . . ? C02N Fe03 C012 172.4(4) . . ? C02N Fe03 C019 133.6(4) . . ? C02N Fe03 C01H 115.7(4) . . ? C02N Fe03 C01T 110.0(3) . . ? C02N Fe03 C022 68.1(4) . . ? C02N Fe03 C02A 67.7(4) . . ? C02O Fe03 C00I 114.5(4) . . ? C02O Fe03 C012 145.6(4) . . ? C02O Fe03 C019 173.3(4) . . ? C02O Fe03 C01H 109.6(4) . . ? C02O Fe03 C01T 133.7(4) . . ? C02O Fe03 C022 40.9(4) . . ? C02O Fe03 C02A 67.4(4) . . ? C02O Fe03 C02N 40.6(4) . . ? C02Q Fe03 C00I 171.6(5) . . ? C02Q Fe03 C012 133.9(4) . . ? C02Q Fe03 C019 111.1(4) . . ? C02Q Fe03 C01H 147.2(5) . . ? C02Q Fe03 C01T 116.6(4) . . ? C02Q Fe03 C022 66.1(4) . . ? C02Q Fe03 C02A 40.1(4) . . ? C02Q Fe03 C02N 39.4(4) . . ? C02Q Fe03 C02O 66.6(4) . . ? C00J Fe04 C013 69.7(3) . . ? C00S Fe04 C00J 41.3(3) . . ? C00S Fe04 C00Z 68.1(3) . . ? C00S Fe04 C013 40.7(3) . . ? C00S Fe04 C014 68.3(3) . . ? C00S Fe04 C024 134.4(4) . . ? C00U Fe04 C00J 131.9(4) . . ? C00U Fe04 C00S 172.0(5) . . ? C00U Fe04 C00Z 109.4(4) . . ? C00U Fe04 C013 146.4(4) . . ? C00U Fe04 C014 115.1(4) . . ? C00U Fe04 C024 38.9(4) . . ? C00Z Fe04 C00J 40.8(3) . . ? C00Z Fe04 C013 68.5(3) . . ? C00Z Fe04 C014 40.2(3) . . ? C014 Fe04 C00J 68.9(3) . . ? C014 Fe04 C013 41.1(3) . . ? C024 Fe04 C00J 108.9(3) . . ? C024 Fe04 C00Z 114.6(4) . . ? C024 Fe04 C013 173.8(4) . . ? C024 Fe04 C014 144.6(4) . . ? C02J Fe04 C00J 146.2(4) . . ? C02J Fe04 C00S 115.8(4) . . ? C02J Fe04 C00U 67.6(4) . . ? C02J Fe04 C00Z 172.6(5) . . ? C02J Fe04 C013 109.8(4) . . ? C02J Fe04 C014 134.0(4) . . ? C02J Fe04 C024 67.8(4) . . ? C02K Fe04 C00J 171.7(5) . . ? C02K Fe04 C00S 146.9(4) . . ? C02K Fe04 C00U 40.1(4) . . ? C02K Fe04 C00Z 133.9(4) . . ? C02K Fe04 C013 115.9(4) . . ? C02K Fe04 C014 110.8(4) . . ? C02K Fe04 C024 66.2(4) . . ? C02K Fe04 C02J 39.6(4) . . ? C02M Fe04 C00J 113.9(4) . . ? C02M Fe04 C00S 109.6(4) . . ? C02M Fe04 C00U 67.9(4) . . ? C02M Fe04 C00Z 145.6(4) . . ? C02M Fe04 C013 133.4(4) . . ? C02M Fe04 C014 173.5(4) . . ? C02M Fe04 C024 41.1(4) . . ? C02M Fe04 C02J 40.7(4) . . ? C02M Fe04 C02K 67.3(4) . . ? C01N C00D C00O 121.4(6) . . ? C020 C00D C00O 122.1(7) . . ? C020 C00D C01N 116.4(7) . . ? C01P C00E C00J 120.9(7) . . ? C01W C00E C00J 122.7(6) . . ? C01W C00E C01P 116.4(7) . . ? Fe01 C00F H00F 125.7 . . ? C00O C00F Fe01 70.4(4) . . ? C00O C00F H00F 125.1 . . ? C00Q C00F Fe01 70.4(4) . . ? C00Q C00F H00F 125.1 . . ? C00Q C00F C00O 109.9(7) . . ? C01I C00G C00H 121.9(6) . . ? C01I C00G C01R 117.1(7) . . ? C01R C00G C00H 121.0(6) . . ? C00G C00H Fe02 125.0(5) . . ? C00P C00H Fe02 69.6(4) . . ? C00P C00H C00G 127.6(7) . . ? C00P C00H C00W 106.4(6) . . ? C00W C00H Fe02 68.7(4) . . ? C00W C00H C00G 126.0(6) . . ? C00R C00I Fe03 123.9(4) . . ? C012 C00I Fe03 69.6(4) . . ? C012 C00I C00R 126.7(7) . . ? C012 C00I C01H 106.8(6) . . ? C01H C00I Fe03 68.7(4) . . ? C01H C00I C00R 126.4(6) . . ? C00E C00J Fe04 124.4(5) . . ? C00S C00J Fe04 68.7(4) . . ? C00S C00J C00E 126.8(6) . . ? C00Z C00J Fe04 69.3(4) . . ? C00Z C00J C00E 127.7(7) . . ? C00Z C00J C00S 105.4(7) . . ? C016 C00K H00K 120.5 . . ? C016 C00K C01C 119.1(7) . . ? C01C C00K H00K 120.5 . . ? Fe01 C00L H00L 126.9 . . ? C00N C00L Fe01 69.8(4) . . ? C00N C00L H00L 125.6 . . ? C00N C00L C00O 108.9(6) . . ? C00O C00L Fe01 69.3(4) . . ? C00O C00L H00L 125.6 . . ? C01D C00M H00M 120.5 . . ? C01D C00M C01G 119.0(8) . . ? C01G C00M H00M 120.5 . . ? Fe01 C00N H00N 126.5 . . ? C00L C00N Fe01 70.1(4) . . ? C00L C00N H00N 125.7 . . ? C00L C00N C00Q 108.5(7) . . ? C00Q C00N Fe01 69.3(4) . . ? C00Q C00N H00N 125.7 . . ? C00D C00O Fe01 124.3(5) . . ? C00F C00O Fe01 68.6(4) . . ? C00F C00O C00D 126.4(7) . . ? C00F C00O C00L 106.4(7) . . ? C00L C00O Fe01 69.7(4) . . ? C00L C00O C00D 127.2(6) . . ? Fe02 C00P H00P 126.7 . . ? C00H C00P Fe02 69.5(4) . . ? C00H C00P H00P 125.5 . . ? C00Y C00P Fe02 69.9(4) . . ? C00Y C00P C00H 109.1(6) . . ? C00Y C00P H00P 125.5 . . ? C00F C00Q Fe01 68.7(4) . . ? C00F C00Q C00N 106.4(6) . . ? C00F C00Q C015 127.2(6) . . ? C00N C00Q Fe01 69.4(4) . . ? C00N C00Q C015 126.4(7) . . ? C015 C00Q Fe01 127.2(4) . . ? C01B C00R C00I 120.5(7) . . ? C01L C00R C00I 122.9(6) . . ? C01L C00R C01B 116.5(7) . . ? Fe04 C00S H00S 126.2 . . ? C00J C00S Fe04 70.0(4) . . ? C00J C00S H00S 125.0 . . ? C013 C00S Fe04 70.4(4) . . ? C013 C00S C00J 110.0(6) . . ? C013 C00S H00S 125.0 . . ? C011 C00T H00T 120.3 . . ? C017 C00T H00T 120.3 . . ? C017 C00T C011 119.5(7) . . ? Fe04 C00U H00U 124.8 . . ? C024 C00U Fe04 70.9(5) . . ? C024 C00U H00U 126.0 . . ? C024 C00U C02K 108.0(9) . . ? C02K C00U Fe04 69.8(6) . . ? C02K C00U H00U 126.0 . . ? C00X C00V H00V 120.2 . . ? C00X C00V C010 119.6(7) . . ? C010 C00V H00V 120.2 . . ? Fe02 C00W H00W 126.0 . . ? C00H C00W Fe02 69.9(4) . . ? C00H C00W H00W 125.5 . . ? C018 C00W Fe02 70.2(4) . . ? C018 C00W C00H 108.9(6) . . ? C018 C00W H00W 125.5 . . ? C00V C00X Cl0B 119.2(6) . . ? C02F C00X Cl0B 120.0(6) . . ? C02F C00X C00V 120.9(7) . . ? Fe02 C00Y H00Y 126.3 . . ? C00P C00Y Fe02 70.2(4) . . ? C00P C00Y H00Y 125.3 . . ? C00P C00Y C018 109.3(6) . . ? C018 C00Y Fe02 69.7(4) . . ? C018 C00Y H00Y 125.3 . . ? Fe04 C00Z H00Z 126.7 . . ? C00J C00Z Fe04 69.9(4) . . ? C00J C00Z H00Z 125.1 . . ? C014 C00Z Fe04 70.0(4) . . ? C014 C00Z C00J 109.9(6) . . ? C014 C00Z H00Z 125.1 . . ? C00V C010 H010 119.5 . . ? C015 C010 C00V 121.0(8) . . ? C015 C010 H010 119.5 . . ? C00T C011 H011 119.3 . . ? C00T C011 C01E 121.4(7) . . ? C01E C011 H011 119.3 . . ? Fe03 C012 H012 126.7 . . ? C00I C012 Fe03 69.7(4) . . ? C00I C012 H012 125.7 . . ? C019 C012 Fe03 69.4(4) . . ? C019 C012 C00I 108.5(7) . . ? C019 C012 H012 125.7 . . ? C00S C013 Fe04 68.9(4) . . ? C00S C013 C014 106.3(6) . . ? C00S C013 C01E 126.9(6) . . ? C014 C013 Fe04 69.1(4) . . ? C014 C013 C01E 126.8(6) . . ? C01E C013 Fe04 127.1(4) . . ? Fe04 C014 H014 126.2 . . ? C00Z C014 Fe04 69.9(4) . . ? C00Z C014 C013 108.5(6) . . ? C00Z C014 H014 125.8 . . ? C013 C014 Fe04 69.8(4) . . ? C013 C014 H014 125.8 . . ? C010 C015 C00Q 120.8(7) . . ? C01S C015 C00Q 120.9(6) . . ? C01S C015 C010 118.3(7) . . ? C00K C016 Cl0A 119.1(6) . . ? C02L C016 Cl0A 120.0(5) . . ? C02L C016 C00K 120.8(7) . . ? C00T C017 Cl0C 119.4(6) . . ? C02C C017 Cl0C 119.5(6) . . ? C02C C017 C00T 121.1(7) . . ? C00W C018 Fe02 68.8(4) . . ? C00W C018 C00Y 106.3(6) . . ? C00W C018 C01Q 125.9(6) . . ? C00Y C018 Fe02 69.3(4) . . ? C00Y C018 C01Q 127.8(6) . . ? C01Q C018 Fe02 126.3(5) . . ? Fe03 C019 H019 126.1 . . ? C012 C019 Fe03 70.0(4) . . ? C012 C019 H019 125.7 . . ? C012 C019 C01T 108.6(6) . . ? C01T C019 Fe03 69.8(4) . . ? C01T C019 H019 125.7 . . ? C01U C01A Cl07 120.5(6) . . ? C01U C01A C01X 120.9(7) . . ? C01X C01A Cl07 118.6(6) . . ? C00R C01B H01B 118.8 . . ? C01U C01B C00R 122.3(8) . . ? C01U C01B H01B 118.8 . . ? C00K C01C H01C 119.1 . . ? C01Q C01C C00K 121.7(6) . . ? C01Q C01C H01C 119.1 . . ? C00M C01D Cl06 118.9(7) . . ? C02H C01D Cl06 120.6(6) . . ? C02H C01D C00M 120.5(7) . . ? C011 C01E C013 121.2(6) . . ? C027 C01E C011 116.9(7) . . ? C027 C01E C013 121.9(6) . . ? C025 C01F Cl08 119.9(6) . . ? C025 C01F C028 120.6(7) . . ? C028 C01F Cl08 119.5(5) . . ? C00M C01G H01G 118.9 . . ? C021 C01G C00M 122.3(7) . . ? C021 C01G H01G 118.9 . . ? Fe03 C01H H01H 125.7 . . ? C00I C01H Fe03 70.2(4) . . ? C00I C01H H01H 125.5 . . ? C01T C01H Fe03 70.2(4) . . ? C01T C01H C00I 109.0(7) . . ? C01T C01H H01H 125.5 . . ? C00G C01I H01I 118.7 . . ? C00G C01I C025 122.5(7) . . ? C025 C01I H01I 118.7 . . ? C01O C01J Cl09 120.7(6) . . ? C023 C01J Cl09 120.7(6) . . ? C023 C01J C01O 118.6(8) . . ? C01Q C01K H01K 119.3 . . ? C02L C01K H01K 119.3 . . ? C02L C01K C01Q 121.4(7) . . ? C00R C01L H01L 118.6 . . ? C00R C01L C01X 122.9(7) . . ? C01X C01L H01L 118.6 . . ? C01P C01M H01M 120.3 . . ? C01P C01M C01Y 119.4(7) . . ? C01Y C01M H01M 120.3 . . ? C00D C01N H01N 118.8 . . ? C023 C01N C00D 122.4(7) . . ? C023 C01N H01N 118.8 . . ? C01J C01O H01O 119.9 . . ? C020 C01O C01J 120.2(7) . . ? C020 C01O H01O 119.9 . . ? C00E C01P H01P 118.8 . . ? C01M C01P C00E 122.4(7) . . ? C01M C01P H01P 118.8 . . ? C01C C01Q C018 121.9(6) . . ? C01C C01Q C01K 117.2(6) . . ? C01K C01Q C018 120.9(6) . . ? C00G C01R H01R 119.2 . . ? C028 C01R C00G 121.7(7) . . ? C028 C01R H01R 119.2 . . ? C015 C01S H01S 119.3 . . ? C015 C01S C02F 121.3(6) . . ? C02F C01S H01S 119.3 . . ? C019 C01T Fe03 69.4(4) . . ? C019 C01T C01H 107.0(6) . . ? C019 C01T C021 127.2(6) . . ? C01H C01T Fe03 68.9(4) . . ? C01H C01T C021 125.8(7) . . ? C021 C01T Fe03 126.4(5) . . ? C01A C01U C01B 119.2(7) . . ? C01A C01U H01U 120.4 . . ? C01B C01U H01U 120.4 . . ? C021 C01V H01V 119.7 . . ? C02H C01V H01V 119.7 . . ? C02H C01V C021 120.6(7) . . ? C00E C01W H01W 118.4 . . ? C00E C01W C01Z 123.1(7) . . ? C01Z C01W H01W 118.4 . . ? C01A C01X H01X 120.9 . . ? C01L C01X C01A 118.1(8) . . ? C01L C01X H01X 120.9 . . ? C01M C01Y Cl05 120.3(6) . . ? C01Z C01Y Cl05 119.7(6) . . ? C01Z C01Y C01M 120.0(7) . . ? C01W C01Z C01Y 118.7(7) . . ? C01W C01Z H01Z 120.6 . . ? C01Y C01Z H01Z 120.6 . . ? C00D C020 H020 119.0 . . ? C01O C020 C00D 122.0(7) . . ? C01O C020 H020 119.0 . . ? C01G C021 C01T 122.4(6) . . ? C01G C021 C01V 117.3(7) . . ? C01V C021 C01T 120.3(7) . . ? Fe03 C022 H022 126.1 . . ? C02A C022 Fe03 70.6(5) . . ? C02A C022 H022 125.8 . . ? C02A C022 C02O 108.4(9) . . ? C02O C022 Fe03 69.1(5) . . ? C02O C022 H022 125.8 . . ? C01J C023 H023 119.8 . . ? C01N C023 C01J 120.3(7) . . ? C01N C023 H023 119.8 . . ? Fe04 C024 H024 127.0 . . ? C00U C024 Fe04 70.2(6) . . ? C00U C024 H024 125.6 . . ? C00U C024 C02M 108.7(10) . . ? C02M C024 Fe04 68.8(5) . . ? C02M C024 H024 125.6 . . ? C01F C025 C01I 118.6(7) . . ? C01F C025 H025 120.7 . . ? C01I C025 H025 120.7 . . ? Fe02 C026 H026 126.4 . . ? C02D C026 Fe02 69.6(5) . . ? C02D C026 H026 124.9 . . ? C02P C026 Fe02 70.7(5) . . ? C02P C026 H026 124.9 . . ? C02P C026 C02D 110.3(9) . . ? C01E C027 H027 118.9 . . ? C02C C027 C01E 122.2(6) . . ? C02C C027 H027 118.9 . . ? C01F C028 C01R 119.4(7) . . ? C01F C028 H028 120.3 . . ? C01R C028 H028 120.3 . . ? Fe01 C029 H029 126.3 . . ? C02B C029 Fe01 70.5(5) . . ? C02B C029 H029 125.1 . . ? C02E C029 Fe01 69.7(5) . . ? C02E C029 H029 125.1 . . ? C02E C029 C02B 109.9(9) . . ? Fe03 C02A H02A 125.3 . . ? C022 C02A Fe03 70.6(5) . . ? C022 C02A H02A 126.2 . . ? C022 C02A C02Q 107.5(10) . . ? C02Q C02A Fe03 69.5(5) . . ? C02Q C02A H02A 126.2 . . ? Fe01 C02B H02B 126.0 . . ? C029 C02B Fe01 69.7(5) . . ? C029 C02B H02B 126.6 . . ? C029 C02B C02S 106.9(9) . . ? C02S C02B Fe01 69.3(5) . . ? C02S C02B H02B 126.6 . . ? C017 C02C C027 119.0(7) . . ? C017 C02C H02C 120.5 . . ? C027 C02C H02C 120.5 . . ? Fe02 C02D H02D 124.4 . . ? C026 C02D Fe02 70.8(5) . . ? C026 C02D H02D 126.5 . . ? C026 C02D C02G 106.9(9) . . ? C02G C02D Fe02 69.9(5) . . ? C02G C02D H02D 126.5 . . ? Fe01 C02E H02E 125.5 . . ? C029 C02E Fe01 70.4(5) . . ? C029 C02E H02E 126.6 . . ? C029 C02E C02I 106.7(9) . . ? C02I C02E Fe01 69.1(5) . . ? C02I C02E H02E 126.6 . . ? C00X C02F C01S 118.9(7) . . ? C00X C02F H02F 120.5 . . ? C01S C02F H02F 120.5 . . ? Fe02 C02G H02G 125.6 . . ? C02D C02G Fe02 69.2(5) . . ? C02D C02G H02G 126.4 . . ? C02R C02G Fe02 70.3(6) . . ? C02R C02G C02D 107.1(9) . . ? C02R C02G H02G 126.4 . . ? C01D C02H C01V 120.4(6) . . ? C01D C02H H02H 119.8 . . ? C01V C02H H02H 119.8 . . ? Fe01 C02I H02I 125.2 . . ? C02E C02I Fe01 69.8(5) . . ? C02E C02I H02I 126.0 . . ? C02S C02I Fe01 70.6(5) . . ? C02S C02I C02E 107.9(9) . . ? C02S C02I H02I 126.0 . . ? Fe04 C02J H02J 125.7 . . ? C02K C02J Fe04 70.2(5) . . ? C02K C02J H02J 126.2 . . ? C02K C02J C02M 107.5(9) . . ? C02M C02J Fe04 69.4(5) . . ? C02M C02J H02J 126.2 . . ? Fe04 C02K H02K 126.1 . . ? C00U C02K Fe04 70.0(5) . . ? C00U C02K H02K 125.3 . . ? C02J C02K Fe04 70.2(5) . . ? C02J C02K C00U 109.4(9) . . ? C02J C02K H02K 125.3 . . ? C016 C02L C01K 119.7(7) . . ? C016 C02L H02L 120.1 . . ? C01K C02L H02L 120.1 . . ? Fe04 C02M H02M 124.8 . . ? C024 C02M Fe04 70.1(5) . . ? C024 C02M H02M 126.8 . . ? C02J C02M Fe04 69.9(6) . . ? C02J C02M C024 106.3(10) . . ? C02J C02M H02M 126.8 . . ? Fe03 C02N H02N 125.2 . . ? C02O C02N Fe03 69.6(5) . . ? C02O C02N H02N 126.7 . . ? C02Q C02N Fe03 70.2(6) . . ? C02Q C02N H02N 126.7 . . ? C02Q C02N C02O 106.6(9) . . ? Fe03 C02O H02O 125.4 . . ? C022 C02O Fe03 69.9(5) . . ? C022 C02O H02O 126.5 . . ? C02N C02O Fe03 69.8(5) . . ? C02N C02O C022 107.1(9) . . ? C02N C02O H02O 126.5 . . ? Fe02 C02P H02P 125.3 . . ? C026 C02P Fe02 70.1(5) . . ? C026 C02P H02P 126.6 . . ? C026 C02P C02R 106.8(10) . . ? C02R C02P Fe02 69.5(5) . . ? C02R C02P H02P 126.6 . . ? Fe03 C02Q H02Q 125.9 . . ? C02A C02Q Fe03 70.4(5) . . ? C02A C02Q H02Q 124.8 . . ? C02N C02Q Fe03 70.4(5) . . ? C02N C02Q C02A 110.3(9) . . ? C02N C02Q H02Q 124.8 . . ? Fe02 C02R H02R 125.8 . . ? C02G C02R Fe02 69.9(5) . . ? C02G C02R C02P 108.8(9) . . ? C02G C02R H02R 125.6 . . ? C02P C02R Fe02 70.2(6) . . ? C02P C02R H02R 125.6 . . ? Fe01 C02S H02S 126.1 . . ? C02B C02S Fe01 70.3(5) . . ? C02B C02S H02S 125.7 . . ? C02I C02S Fe01 69.4(5) . . ? C02I C02S C02B 108.6(10) . . ? C02I C02S H02S 125.7 . . ? 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 Fe01 C00F C00O C00D 117.6(7) . . . . ? Fe01 C00F C00O C00L -59.7(4) . . . . ? Fe01 C00F C00Q C00N 59.5(4) . . . . ? Fe01 C00F C00Q C015 -121.3(6) . . . . ? Fe01 C00L C00N C00Q -58.8(5) . . . . ? Fe01 C00L C00O C00D -118.3(7) . . . . ? Fe01 C00L C00O C00F 59.0(4) . . . . ? Fe01 C00N C00Q C00F -59.1(5) . . . . ? Fe01 C00N C00Q C015 121.7(6) . . . . ? Fe01 C00Q C015 C010 -78.8(8) . . . . ? Fe01 C00Q C015 C01S 102.0(7) . . . . ? Fe01 C029 C02B C02S 59.6(6) . . . . ? Fe01 C029 C02E C02I -59.8(6) . . . . ? Fe01 C02B C02S C02I 59.0(6) . . . . ? Fe01 C02E C02I C02S -60.6(6) . . . . ? Fe01 C02I C02S C02B -59.6(6) . . . . ? Fe02 C00H C00P C00Y 58.9(5) . . . . ? Fe02 C00H C00W C018 -59.5(5) . . . . ? Fe02 C00P C00Y C018 58.9(5) . . . . ? Fe02 C00W C018 C00Y -59.4(5) . . . . ? Fe02 C00W C018 C01Q 120.2(7) . . . . ? Fe02 C00Y C018 C00W 59.1(5) . . . . ? Fe02 C00Y C018 C01Q -120.6(7) . . . . ? Fe02 C018 C01Q C01C 78.4(8) . . . . ? Fe02 C018 C01Q C01K -102.5(7) . . . . ? Fe02 C026 C02D C02G 60.9(6) . . . . ? Fe02 C026 C02P C02R -60.2(7) . . . . ? Fe02 C02D C02G C02R 60.4(6) . . . . ? Fe02 C02G C02R C02P 59.7(7) . . . . ? Fe02 C02P C02R C02G -59.5(7) . . . . ? Fe03 C00I C00R C01B 92.3(7) . . . . ? Fe03 C00I C00R C01L -87.6(8) . . . . ? Fe03 C00I C012 C019 -58.7(4) . . . . ? Fe03 C00I C01H C01T 59.7(4) . . . . ? Fe03 C012 C019 C01T -59.3(5) . . . . ? Fe03 C019 C01T C01H -58.8(5) . . . . ? Fe03 C019 C01T C021 120.7(7) . . . . ? Fe03 C01H C01T C019 59.1(5) . . . . ? Fe03 C01H C01T C021 -120.4(6) . . . . ? Fe03 C01T C021 C01G -78.1(8) . . . . ? Fe03 C01T C021 C01V 102.3(7) . . . . ? Fe03 C022 C02A C02Q 60.0(6) . . . . ? Fe03 C022 C02O C02N -60.2(5) . . . . ? Fe03 C02A C02Q C02N 59.3(6) . . . . ? Fe03 C02N C02O C022 60.3(6) . . . . ? Fe03 C02N C02Q C02A -59.2(7) . . . . ? Fe04 C00J C00S C013 -59.1(5) . . . . ? Fe04 C00J C00Z C014 58.6(5) . . . . ? Fe04 C00S C013 C014 -59.3(4) . . . . ? Fe04 C00S C013 C01E 121.3(6) . . . . ? Fe04 C00U C024 C02M 58.1(6) . . . . ? Fe04 C00U C02K C02J -59.3(6) . . . . ? Fe04 C00Z C014 C013 59.3(5) . . . . ? Fe04 C013 C014 C00Z -59.4(5) . . . . ? Fe04 C013 C01E C011 79.1(7) . . . . ? Fe04 C013 C01E C027 -102.1(7) . . . . ? Fe04 C024 C02M C02J 60.9(6) . . . . ? Fe04 C02J C02K C00U 59.2(6) . . . . ? Fe04 C02J C02M C024 -61.0(6) . . . . ? Cl05 C01Y C01Z C01W 179.6(6) . . . . ? Cl06 C01D C02H C01V -179.2(6) . . . . ? Cl07 C01A C01U C01B 178.9(6) . . . . ? Cl07 C01A C01X C01L -179.9(6) . . . . ? Cl08 C01F C025 C01I 179.6(6) . . . . ? Cl08 C01F C028 C01R -178.7(7) . . . . ? Cl09 C01J C01O C020 -179.0(6) . . . . ? Cl09 C01J C023 C01N 178.1(6) . . . . ? Cl0A C016 C02L C01K 178.8(6) . . . . ? Cl0B C00X C02F C01S -178.1(6) . . . . ? Cl0C C017 C02C C027 179.2(6) . . . . ? C00D C01N C023 C01J 2.8(12) . . . . ? C00E C00J C00S Fe04 -117.8(7) . . . . ? C00E C00J C00S C013 -176.9(6) . . . . ? C00E C00J C00Z Fe04 118.1(7) . . . . ? C00E C00J C00Z C014 176.8(6) . . . . ? C00E C01W C01Z C01Y -0.1(12) . . . . ? C00F C00Q C015 C010 11.4(10) . . . . ? C00F C00Q C015 C01S -167.7(7) . . . . ? C00G C00H C00P Fe02 119.1(7) . . . . ? C00G C00H C00P C00Y 178.0(7) . . . . ? C00G C00H C00W Fe02 -118.6(7) . . . . ? C00G C00H C00W C018 -178.1(6) . . . . ? C00G C01I C025 C01F 0.5(13) . . . . ? C00G C01R C028 C01F -2.4(13) . . . . ? C00H C00G C01I C025 -177.8(7) . . . . ? C00H C00G C01R C028 178.8(8) . . . . ? C00H C00P C00Y Fe02 -58.7(5) . . . . ? C00H C00P C00Y C018 0.2(8) . . . . ? C00H C00W C018 Fe02 59.4(5) . . . . ? C00H C00W C018 C00Y -0.1(8) . . . . ? C00H C00W C018 C01Q 179.6(6) . . . . ? C00I C00R C01B C01U -179.7(7) . . . . ? C00I C00R C01L C01X 178.5(7) . . . . ? C00I C012 C019 Fe03 58.9(4) . . . . ? C00I C012 C019 C01T -0.5(7) . . . . ? C00I C01H C01T Fe03 -59.7(5) . . . . ? C00I C01H C01T C019 -0.6(7) . . . . ? C00I C01H C01T C021 179.9(6) . . . . ? C00J C00E C01P C01M 178.8(7) . . . . ? C00J C00E C01W C01Z -178.4(7) . . . . ? C00J C00S C013 Fe04 58.9(5) . . . . ? C00J C00S C013 C014 -0.4(8) . . . . ? C00J C00S C013 C01E -179.8(6) . . . . ? C00J C00Z C014 Fe04 -58.6(5) . . . . ? C00J C00Z C014 C013 0.7(8) . . . . ? C00K C016 C02L C01K 0.8(12) . . . . ? C00K C01C C01Q C018 177.7(7) . . . . ? C00K C01C C01Q C01K -1.4(11) . . . . ? C00L C00N C00Q Fe01 59.3(5) . . . . ? C00L C00N C00Q C00F 0.2(7) . . . . ? C00L C00N C00Q C015 -179.1(6) . . . . ? C00M C01D C02H C01V 0.7(11) . . . . ? C00M C01G C021 C01T -178.8(7) . . . . ? C00M C01G C021 C01V 0.8(11) . . . . ? C00N C00L C00O Fe01 -58.7(5) . . . . ? C00N C00L C00O C00D -177.0(6) . . . . ? C00N C00L C00O C00F 0.3(7) . . . . ? C00N C00Q C015 C010 -169.5(6) . . . . ? C00N C00Q C015 C01S 11.4(10) . . . . ? C00O C00D C01N C023 -179.7(7) . . . . ? C00O C00D C020 C01O 178.8(7) . . . . ? C00O C00F C00Q Fe01 -59.5(5) . . . . ? C00O C00F C00Q C00N 0.0(7) . . . . ? C00O C00F C00Q C015 179.2(6) . . . . ? C00O C00L C00N Fe01 58.5(5) . . . . ? C00O C00L C00N C00Q -0.3(8) . . . . ? C00P C00H C00W Fe02 59.7(5) . . . . ? C00P C00H C00W C018 0.2(8) . . . . ? C00P C00Y C018 Fe02 -59.2(5) . . . . ? C00P C00Y C018 C00W -0.1(8) . . . . ? C00P C00Y C018 C01Q -179.8(6) . . . . ? C00Q C00F C00O Fe01 59.6(5) . . . . ? C00Q C00F C00O C00D 177.2(6) . . . . ? C00Q C00F C00O C00L -0.2(7) . . . . ? C00Q C015 C01S C02F 179.1(6) . . . . ? C00R C00I C012 Fe03 -117.7(6) . . . . ? C00R C00I C012 C019 -176.4(6) . . . . ? C00R C00I C01H Fe03 117.1(6) . . . . ? C00R C00I C01H C01T 176.8(6) . . . . ? C00R C01B C01U C01A 1.6(12) . . . . ? C00R C01L C01X C01A 0.7(12) . . . . ? C00S C00J C00Z Fe04 -59.5(4) . . . . ? C00S C00J C00Z C014 -0.9(8) . . . . ? C00S C013 C014 Fe04 59.2(5) . . . . ? C00S C013 C014 C00Z -0.2(8) . . . . ? C00S C013 C01E C011 -11.1(10) . . . . ? C00S C013 C01E C027 167.6(7) . . . . ? C00T C011 C01E C013 178.2(7) . . . . ? C00T C011 C01E C027 -0.6(10) . . . . ? C00T C017 C02C C027 0.3(11) . . . . ? C00U C024 C02M Fe04 -58.9(7) . . . . ? C00U C024 C02M C02J 1.9(10) . . . . ? C00V C00X C02F C01S 0.9(11) . . . . ? C00V C010 C015 C00Q -178.1(7) . . . . ? C00V C010 C015 C01S 1.1(10) . . . . ? C00W C00H C00P Fe02 -59.2(5) . . . . ? C00W C00H C00P C00Y -0.3(8) . . . . ? C00W C018 C01Q C01C -10.4(10) . . . . ? C00W C018 C01Q C01K 168.8(7) . . . . ? C00X C00V C010 C015 -1.1(12) . . . . ? C00Y C018 C01Q C01C 169.2(7) . . . . ? C00Y C018 C01Q C01K -11.6(10) . . . . ? C00Z C00J C00S Fe04 59.9(4) . . . . ? C00Z C00J C00S C013 0.8(7) . . . . ? C010 C00V C00X Cl0B 179.1(6) . . . . ? C010 C00V C00X C02F 0.1(11) . . . . ? C010 C015 C01S C02F 0.0(10) . . . . ? C011 C00T C017 Cl0C -178.9(6) . . . . ? C011 C00T C017 C02C -0.1(11) . . . . ? C011 C01E C027 C02C 0.9(10) . . . . ? C012 C00I C00R C01B -179.1(7) . . . . ? C012 C00I C00R C01L 1.1(10) . . . . ? C012 C00I C01H Fe03 -59.4(4) . . . . ? C012 C00I C01H C01T 0.3(7) . . . . ? C012 C019 C01T Fe03 59.4(5) . . . . ? C012 C019 C01T C01H 0.7(7) . . . . ? C012 C019 C01T C021 -179.8(6) . . . . ? C013 C01E C027 C02C -177.9(6) . . . . ? C014 C013 C01E C011 169.6(7) . . . . ? C014 C013 C01E C027 -11.7(10) . . . . ? C015 C01S C02F C00X -1.0(11) . . . . ? C016 C00K C01C C01Q 0.9(12) . . . . ? C017 C00T C011 C01E 0.2(12) . . . . ? C019 C01T C021 C01G -168.7(7) . . . . ? C019 C01T C021 C01V 11.7(10) . . . . ? C01B C00R C01L C01X -1.3(11) . . . . ? C01C C00K C016 Cl0A -178.6(6) . . . . ? C01C C00K C016 C02L -0.5(12) . . . . ? C01D C00M C01G C021 0.7(12) . . . . ? C01E C013 C014 Fe04 -121.4(6) . . . . ? C01E C013 C014 C00Z 179.3(6) . . . . ? C01E C027 C02C C017 -0.7(11) . . . . ? C01G C00M C01D Cl06 178.4(6) . . . . ? C01G C00M C01D C02H -1.5(11) . . . . ? C01H C00I C00R C01B 5.1(10) . . . . ? C01H C00I C00R C01L -174.7(7) . . . . ? C01H C00I C012 Fe03 58.8(4) . . . . ? C01H C00I C012 C019 0.1(7) . . . . ? C01H C01T C021 C01G 10.7(10) . . . . ? C01H C01T C021 C01V -168.9(6) . . . . ? C01I C00G C00H Fe02 86.3(8) . . . . ? C01I C00G C00H C00P -3.9(11) . . . . ? C01I C00G C00H C00W 174.1(7) . . . . ? C01I C00G C01R C028 1.2(12) . . . . ? C01J C01O C020 C00D -1.1(12) . . . . ? C01L C00R C01B C01U 0.1(11) . . . . ? C01M C01Y C01Z C01W -1.6(12) . . . . ? C01N C00D C00O Fe01 91.0(7) . . . . ? C01N C00D C00O C00F 3.6(10) . . . . ? C01N C00D C00O C00L -179.6(6) . . . . ? C01N C00D C020 C01O 1.0(11) . . . . ? C01O C01J C023 C01N -2.7(11) . . . . ? C01P C00E C00J Fe04 -92.5(8) . . . . ? C01P C00E C00J C00S -4.6(11) . . . . ? C01P C00E C00J C00Z 178.2(7) . . . . ? C01P C00E C01W C01Z 1.3(11) . . . . ? C01P C01M C01Y Cl05 -179.1(6) . . . . ? C01P C01M C01Y C01Z 2.1(12) . . . . ? C01Q C01K C02L C016 -1.3(12) . . . . ? C01R C00G C00H Fe02 -91.2(8) . . . . ? C01R C00G C00H C00P 178.6(7) . . . . ? C01R C00G C00H C00W -3.4(11) . . . . ? C01R C00G C01I C025 -0.3(12) . . . . ? C01U C01A C01X C01L 1.2(11) . . . . ? C01W C00E C00J Fe04 87.2(8) . . . . ? C01W C00E C00J C00S 175.1(7) . . . . ? C01W C00E C00J C00Z -2.1(11) . . . . ? C01W C00E C01P C01M -0.9(11) . . . . ? C01X C01A C01U C01B -2.3(11) . . . . ? C01Y C01M C01P C00E -0.8(12) . . . . ? C020 C00D C00O Fe01 -86.7(8) . . . . ? C020 C00D C00O C00F -174.1(7) . . . . ? C020 C00D C00O C00L 2.8(10) . . . . ? C020 C00D C01N C023 -1.9(11) . . . . ? C021 C01V C02H C01D 0.9(11) . . . . ? C022 C02A C02Q Fe03 -60.6(6) . . . . ? C022 C02A C02Q C02N -1.4(11) . . . . ? C023 C01J C01O C020 1.9(11) . . . . ? C024 C00U C02K Fe04 61.0(6) . . . . ? C024 C00U C02K C02J 1.7(11) . . . . ? C025 C01F C028 C01R 2.6(13) . . . . ? C026 C02D C02G Fe02 -61.5(7) . . . . ? C026 C02D C02G C02R -1.0(10) . . . . ? C026 C02P C02R Fe02 60.5(7) . . . . ? C026 C02P C02R C02G 1.0(11) . . . . ? C028 C01F C025 C01I -1.7(13) . . . . ? C029 C02B C02S Fe01 -59.8(6) . . . . ? C029 C02B C02S C02I -0.8(10) . . . . ? C029 C02E C02I Fe01 60.6(6) . . . . ? C029 C02E C02I C02S 0.1(9) . . . . ? C02A C022 C02O Fe03 59.8(6) . . . . ? C02A C022 C02O C02N -0.4(10) . . . . ? C02B C029 C02E Fe01 59.2(6) . . . . ? C02B C029 C02E C02I -0.6(10) . . . . ? C02D C026 C02P Fe02 58.4(7) . . . . ? C02D C026 C02P C02R -1.7(11) . . . . ? C02D C02G C02R Fe02 -59.7(6) . . . . ? C02D C02G C02R C02P 0.0(11) . . . . ? C02E C029 C02B Fe01 -58.7(6) . . . . ? C02E C029 C02B C02S 0.9(10) . . . . ? C02E C02I C02S Fe01 60.1(6) . . . . ? C02E C02I C02S C02B 0.5(10) . . . . ? C02H C01V C021 C01G -1.6(10) . . . . ? C02H C01V C021 C01T 178.0(6) . . . . ? C02K C00U C024 Fe04 -60.3(6) . . . . ? C02K C00U C024 C02M -2.2(10) . . . . ? C02K C02J C02M Fe04 60.1(6) . . . . ? C02K C02J C02M C024 -0.9(10) . . . . ? C02L C01K C01Q C018 -177.5(7) . . . . ? C02L C01K C01Q C01C 1.7(10) . . . . ? C02M C02J C02K Fe04 -59.7(6) . . . . ? C02M C02J C02K C00U -0.5(10) . . . . ? C02O C022 C02A Fe03 -58.9(6) . . . . ? C02O C022 C02A C02Q 1.0(10) . . . . ? C02O C02N C02Q Fe03 60.4(6) . . . . ? C02O C02N C02Q C02A 1.1(10) . . . . ? C02P C026 C02D Fe02 -59.1(7) . . . . ? C02P C026 C02D C02G 1.7(11) . . . . ? C02Q C02N C02O Fe03 -60.7(6) . . . . ? C02Q C02N C02O C022 -0.5(9) . . . . ? _shelx_res_file ; TITL 20220624lb_0m_a.res in P1 20220624lb_0m.res created by SHELXL-2018/3 at 11:24:08 on 27-Feb-2023 REM Old TITL REM SHELXT solution in P1: R1 0.097, Rweak 0.015, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.045 ( 0.014 ) from 3886 Parsons' quotients REM Formula found by SHELXT: C88 Cl8 Fe4 CELL 0.71073 10.9681 7.6771 21.3431 90 90.092 90 ZERR 1 0.0016 0.0011 0.0036 0 0.006 0 LATT -1 SFAC C H Cl Fe UNIT 88 64 8 4 L.S. 10 PLAN 20 SIZE 0.12 0.11 0.08 TEMP 23 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta SHEL 999 0.84 OMIT -3 50 REM REM REM WGHT 0.000000 FVAR 0.85339 FE01 4 0.262588 0.271097 0.259997 11.00000 0.03870 0.03355 = 0.03937 0.00229 0.00070 0.00201 FE02 4 0.737139 0.771119 0.260023 11.00000 0.03880 0.03414 = 0.03893 0.00244 -0.00068 -0.00216 FE03 4 0.737367 -0.270591 0.759972 11.00000 0.03878 0.03337 = 0.03881 -0.00187 -0.00051 0.00134 FE04 4 0.262504 0.229423 -0.240010 11.00000 0.03821 0.03277 = 0.04107 -0.00280 0.00023 -0.00223 CL05 3 0.034525 0.569284 0.058894 11.00000 0.07456 0.07512 = 0.05257 -0.00275 0.01626 0.00403 CL06 3 0.618344 0.088198 0.441333 11.00000 0.09621 0.07417 = 0.04426 0.00855 -0.00226 0.00585 CL07 3 0.965615 0.069234 1.058970 11.00000 0.07818 0.07502 = 0.05395 -0.00072 -0.01698 -0.00562 CL08 3 0.965249 0.430989 0.559013 11.00000 0.07454 0.07703 = 0.05143 0.00269 -0.01653 0.00167 CL09 3 0.034216 -0.069376 0.558906 11.00000 0.07708 0.07488 = 0.05227 0.00153 0.01627 -0.00463 CL0A 3 0.618253 0.412057 -0.058480 11.00000 0.09487 0.07219 = 0.04720 -0.00943 -0.00299 -0.00767 CL0B 3 0.381367 -0.087929 -0.058809 11.00000 0.09970 0.07225 = 0.04464 -0.00862 0.00157 0.00536 CL0C 3 0.381773 0.588192 -0.558660 11.00000 0.09507 0.07436 = 0.04528 0.00895 0.00238 -0.00738 C00D 1 0.245970 0.040961 0.380415 11.00000 0.04233 0.03934 = 0.03885 0.00409 -0.00887 0.00285 C00E 1 0.245699 0.458798 -0.119474 11.00000 0.04505 0.03498 = 0.04730 -0.00535 -0.00305 -0.00612 C00F 1 0.284314 0.009520 0.261260 11.00000 0.04474 0.03227 = 0.04024 0.00067 -0.00478 0.00152 AFIX 43 H00F 2 0.223915 -0.072240 0.252820 11.00000 -1.20000 AFIX 0 C00G 1 0.754112 0.540184 0.381074 11.00000 0.04679 0.03983 = 0.03688 0.00529 0.00583 -0.00300 C00H 1 0.688948 0.579945 0.322065 11.00000 0.03989 0.03383 = 0.05129 0.00338 0.00528 -0.00132 C00I 1 0.688296 -0.078844 0.821993 11.00000 0.04189 0.03430 = 0.03871 -0.00292 0.00656 0.00541 C00J 1 0.310798 0.421139 -0.178057 11.00000 0.04498 0.03642 = 0.04204 -0.00504 -0.00216 -0.00625 C00K 1 0.721371 0.409619 0.056247 11.00000 0.04766 0.06182 = 0.06678 -0.01971 0.00072 0.00382 AFIX 43 H00K 2 0.783337 0.344245 0.038086 11.00000 -1.20000 AFIX 0 C00L 1 0.410094 0.199180 0.313191 11.00000 0.04386 0.04293 = 0.04328 0.00163 -0.00459 -0.00231 AFIX 43 H00L 2 0.447196 0.263991 0.344712 11.00000 -1.20000 AFIX 0 C00M 1 0.721382 0.090177 0.556399 11.00000 0.05773 0.06260 = 0.05666 0.01532 0.00584 -0.00402 AFIX 43 H00M 2 0.784353 0.153334 0.538138 11.00000 -1.20000 AFIX 0 C00N 1 0.441745 0.202770 0.249359 11.00000 0.04156 0.04410 = 0.05800 0.00734 -0.00028 -0.00504 AFIX 43 H00N 2 0.502901 0.270608 0.231645 11.00000 -1.20000 AFIX 0 C00O 1 0.311258 0.079240 0.321712 11.00000 0.04751 0.03502 = 0.04846 0.00408 -0.00385 0.00521 C00P 1 0.590244 0.698858 0.313116 11.00000 0.04232 0.05058 = 0.04546 0.00355 0.00776 0.00333 AFIX 43 H00P 2 0.553200 0.764173 0.344459 11.00000 -1.20000 AFIX 0 C00Q 1 0.363391 0.083526 0.215980 11.00000 0.04575 0.03951 = 0.03615 -0.00043 0.00032 0.00523 C00R 1 0.754059 -0.042398 0.880946 11.00000 0.04401 0.04208 = 0.03884 -0.00722 0.00642 0.00367 C00S 1 0.284847 0.491924 -0.239015 11.00000 0.04150 0.03054 = 0.05202 -0.00386 -0.00537 0.00001 AFIX 43 H00S 2 0.225163 0.574672 -0.247553 11.00000 -1.20000 AFIX 0 C00T 1 0.278725 0.591451 -0.443587 11.00000 0.05571 0.06412 = 0.05466 0.01343 -0.00372 0.00135 AFIX 43 H00T 2 0.216638 0.656472 -0.461905 11.00000 -1.20000 AFIX 0 C00U 1 0.232021 -0.029274 -0.228557 11.00000 0.07184 0.03976 = 0.10295 -0.01375 -0.00078 -0.01258 AFIX 43 H00U 2 0.287606 -0.107415 -0.211403 11.00000 -1.20000 AFIX 0 C00V 1 0.279428 -0.090659 0.056148 11.00000 0.05617 0.06172 = 0.05503 -0.01937 -0.00372 -0.00122 AFIX 43 H00V 2 0.217654 -0.156378 0.037873 11.00000 -1.20000 AFIX 0 C00W 1 0.716174 0.508293 0.261299 11.00000 0.04755 0.03513 = 0.04303 -0.00176 0.00448 0.00168 AFIX 43 H00W 2 0.776523 0.426553 0.252839 11.00000 -1.20000 AFIX 0 C00X 1 0.375606 -0.033330 0.020703 11.00000 0.05606 0.04623 = 0.04108 0.00057 0.00309 0.00212 C00Y 1 0.558347 0.701280 0.249827 11.00000 0.03609 0.04110 = 0.05653 0.00298 -0.00041 -0.00200 AFIX 43 H00Y 2 0.496780 0.768873 0.232269 11.00000 -1.20000 AFIX 0 C00Z 1 0.409059 0.302492 -0.187266 11.00000 0.04084 0.04459 = 0.05822 -0.00159 -0.00932 0.00178 AFIX 43 H00Z 2 0.446417 0.237747 -0.155807 11.00000 -1.20000 AFIX 0 C010 1 0.274883 -0.049898 0.119559 11.00000 0.04130 0.06534 = 0.05650 -0.00561 0.00268 -0.01267 AFIX 43 H010 2 0.208917 -0.087153 0.143377 11.00000 -1.20000 AFIX 0 C011 1 0.274622 0.551533 -0.380602 11.00000 0.05055 0.05873 = 0.05226 0.00751 -0.00027 0.00714 AFIX 43 H011 2 0.209009 0.589951 -0.356765 11.00000 -1.20000 AFIX 0 C012 1 0.590426 -0.199316 0.813440 11.00000 0.04485 0.04318 = 0.04924 0.00316 0.01292 -0.00172 AFIX 43 H012 2 0.553735 -0.264826 0.844840 11.00000 -1.20000 AFIX 0 C013 1 0.363722 0.416915 -0.284225 11.00000 0.03596 0.03560 = 0.04171 0.00047 0.00331 -0.00194 C014 1 0.441013 0.297908 -0.250795 11.00000 0.03838 0.04617 = 0.05084 0.00195 0.00204 -0.00294 AFIX 43 H014 2 0.501978 0.229360 -0.268328 11.00000 -1.20000 AFIX 0 C015 1 0.366834 0.045102 0.147762 11.00000 0.04199 0.03134 = 0.04590 -0.00288 0.00181 0.00721 C016 1 0.624802 0.467164 0.020770 11.00000 0.05682 0.04497 = 0.03722 0.00118 -0.00162 -0.00890 C017 1 0.375363 0.534336 -0.479088 11.00000 0.06615 0.04318 = 0.03609 0.00407 -0.00159 -0.01256 C018 1 0.635360 0.583233 0.216099 11.00000 0.04159 0.03655 = 0.04026 0.00153 0.00036 -0.00266 C019 1 0.558583 -0.202243 0.748965 11.00000 0.03353 0.04196 = 0.05814 0.00009 -0.00226 -0.00056 AFIX 43 H019 2 0.497867 -0.270610 0.731015 11.00000 -1.20000 AFIX 0 C01A 1 0.884561 0.028308 0.989999 11.00000 0.04943 0.05341 = 0.04192 -0.01040 -0.00050 0.00526 C01B 1 0.846931 0.080655 0.882642 11.00000 0.06391 0.06601 = 0.03811 0.00512 0.01076 -0.01700 AFIX 43 H01B 2 0.866618 0.140013 0.846046 11.00000 -1.20000 AFIX 0 C01C 1 0.725150 0.450583 0.119802 11.00000 0.04816 0.06277 = 0.04748 -0.00779 -0.00829 0.00672 AFIX 43 H01C 2 0.791057 0.413144 0.143736 11.00000 -1.20000 AFIX 0 C01D 1 0.623529 0.033983 0.520707 11.00000 0.05731 0.04376 = 0.04512 0.00452 -0.00329 0.00277 C01E 1 0.366708 0.454837 -0.351900 11.00000 0.04398 0.03101 = 0.04366 0.00154 0.00075 -0.00617 C01F 1 0.883513 0.473429 0.490736 11.00000 0.05010 0.04643 = 0.04011 0.00617 -0.00519 -0.00301 C01G 1 0.724095 0.050923 0.619727 11.00000 0.04540 0.06498 = 0.05401 0.01356 -0.00629 -0.01024 AFIX 43 H01G 2 0.789473 0.089907 0.643724 11.00000 -1.20000 AFIX 0 C01H 1 0.715638 -0.007867 0.761463 11.00000 0.05001 0.03152 = 0.04614 -0.00071 0.00222 0.00127 AFIX 43 H01H 2 0.776023 0.073831 0.753020 11.00000 -1.20000 AFIX 0 C01I 1 0.728832 0.626431 0.435836 11.00000 0.05779 0.05510 = 0.05048 -0.00346 -0.00141 0.01321 AFIX 43 H01I 2 0.667059 0.709412 0.435932 11.00000 -1.20000 AFIX 0 C01J 1 0.115841 -0.027846 0.490620 11.00000 0.04925 0.04822 = 0.04324 0.00985 0.00789 0.00245 C01K 1 0.537814 0.602135 0.109891 11.00000 0.05460 0.04661 = 0.05241 -0.00540 -0.00753 0.01096 AFIX 43 H01K 2 0.475825 0.668837 0.127396 11.00000 -1.20000 AFIX 0 C01L 1 0.728414 -0.125995 0.936231 11.00000 0.06239 0.05651 = 0.04592 0.00700 0.00246 -0.01858 AFIX 43 H01L 2 0.665597 -0.207344 0.936802 11.00000 -1.20000 AFIX 0 C01M 1 0.089326 0.618504 -0.063933 11.00000 0.06063 0.06164 = 0.05068 -0.00500 -0.00293 0.01405 AFIX 43 H01M 2 0.028658 0.703133 -0.064149 11.00000 -1.20000 AFIX 0 C01N 1 0.151175 -0.080509 0.382410 11.00000 0.05828 0.06597 = 0.03192 0.00292 -0.00407 -0.02218 AFIX 43 H01N 2 0.129586 -0.138390 0.345758 11.00000 -1.20000 AFIX 0 C01O 1 0.209582 0.093503 0.490180 11.00000 0.06929 0.06467 = 0.03770 -0.00670 -0.00243 -0.01348 AFIX 43 H01O 2 0.230176 0.152230 0.526809 11.00000 -1.20000 AFIX 0 C01P 1 0.153534 0.582182 -0.117678 11.00000 0.06386 0.06470 = 0.03603 0.00234 -0.00155 0.01811 AFIX 43 H01P 2 0.134395 0.642641 -0.154150 11.00000 -1.20000 AFIX 0 C01Q 1 0.634020 0.544881 0.148058 11.00000 0.04408 0.02878 = 0.04252 0.00226 0.00180 -0.00662 C01R 1 0.846912 0.418359 0.382637 11.00000 0.06639 0.06417 = 0.04132 -0.00321 0.00696 0.01955 AFIX 43 H01R 2 0.867281 0.359335 0.346070 11.00000 -1.20000 AFIX 0 C01S 1 0.461840 0.100800 0.111435 11.00000 0.04744 0.05663 = 0.04669 -0.00548 0.00357 -0.01260 AFIX 43 H01S 2 0.524419 0.164957 0.129705 11.00000 -1.20000 AFIX 0 C01T 1 0.635212 -0.082865 0.716284 11.00000 0.04161 0.03710 = 0.04852 -0.00389 -0.00345 0.00151 C01U 1 0.910786 0.117767 0.936562 11.00000 0.05973 0.06362 = 0.05346 -0.00497 -0.00006 -0.01743 AFIX 43 H01U 2 0.971117 0.202888 0.936528 11.00000 -1.20000 AFIX 0 C01V 1 0.537619 -0.101731 0.610473 11.00000 0.05117 0.05135 = 0.04753 0.00730 -0.00437 -0.01191 AFIX 43 H01V 2 0.475692 -0.168574 0.627966 11.00000 -1.20000 AFIX 0 C01W 1 0.271402 0.374890 -0.063983 11.00000 0.06270 0.05431 = 0.05213 0.00317 0.00195 0.01906 AFIX 43 H01W 2 0.333965 0.293136 -0.063450 11.00000 -1.20000 AFIX 0 C01X 1 0.791945 -0.094527 0.991165 11.00000 0.07241 0.05893 = 0.04642 0.00775 -0.00315 -0.01545 AFIX 43 H01X 2 0.773033 -0.154109 1.027822 11.00000 -1.20000 AFIX 0 C01Y 1 0.115842 0.527994 -0.009588 11.00000 0.05077 0.04931 = 0.04093 -0.00477 0.00326 -0.00416 C01Z 1 0.208717 0.406361 -0.009113 11.00000 0.07460 0.06375 = 0.04387 0.00666 -0.00321 0.01564 AFIX 43 H01Z 2 0.228595 0.346875 0.027462 11.00000 -1.20000 AFIX 0 C020 1 0.271976 0.127074 0.435829 11.00000 0.07058 0.05434 = 0.05667 -0.00675 -0.00632 -0.02552 AFIX 43 H020 2 0.333627 0.210234 0.436236 11.00000 -1.20000 AFIX 0 C021 1 0.633800 -0.043346 0.648235 11.00000 0.04371 0.03530 = 0.04355 0.00547 -0.00079 0.00475 C022 1 0.854292 -0.437305 0.803481 11.00000 0.08230 0.06210 = 0.05657 -0.00003 -0.01240 0.03250 AFIX 43 H022 2 0.869012 -0.443487 0.846348 11.00000 -1.20000 AFIX 0 C023 1 0.089601 -0.117025 0.435754 11.00000 0.06161 0.05785 = 0.04968 0.00252 -0.00245 -0.01399 AFIX 43 H023 2 0.029413 -0.202351 0.435584 11.00000 -1.20000 AFIX 0 C024 1 0.146272 0.061200 -0.196601 11.00000 0.07647 0.07244 = 0.06047 0.00271 0.00862 -0.03178 AFIX 43 H024 2 0.131277 0.052779 -0.153834 11.00000 -1.20000 AFIX 0 C025 1 0.791984 0.594578 0.491181 11.00000 0.06704 0.06802 = 0.04267 -0.01329 -0.00211 0.02004 AFIX 43 H025 2 0.772457 0.654303 0.527723 11.00000 -1.20000 AFIX 0 C026 1 0.855437 0.936680 0.303028 11.00000 0.07490 0.06632 = 0.06997 -0.00142 -0.01811 -0.03503 AFIX 43 H026 2 0.870816 0.943721 0.345816 11.00000 -1.20000 AFIX 0 C027 1 0.462013 0.399264 -0.389873 11.00000 0.05201 0.05062 = 0.04895 0.00296 0.00473 0.01269 AFIX 43 H027 2 0.524270 0.333136 -0.372234 11.00000 -1.20000 AFIX 0 C028 1 0.910149 0.382063 0.437118 11.00000 0.06197 0.06229 = 0.05346 0.00497 -0.00056 0.01597 AFIX 43 H028 2 0.970209 0.296558 0.437503 11.00000 -1.20000 AFIX 0 C029 1 0.143653 0.435607 0.302978 11.00000 0.07888 0.05974 = 0.06503 0.00254 0.01607 0.03304 AFIX 43 H029 2 0.128336 0.441969 0.345761 11.00000 -1.20000 AFIX 0 C02A 1 0.769112 -0.529724 0.771675 11.00000 0.07423 0.03653 = 0.11343 -0.00212 0.00749 0.00741 AFIX 43 H02A 2 0.714365 -0.608980 0.788788 11.00000 -1.20000 AFIX 0 C02B 1 0.231432 0.531896 0.271432 11.00000 0.08022 0.03939 = 0.10964 -0.00593 -0.01067 0.01323 AFIX 43 H02B 2 0.285240 0.611838 0.289004 11.00000 -1.20000 AFIX 0 C02C 1 0.467237 0.439122 -0.453009 11.00000 0.05652 0.05651 = 0.05149 0.00074 0.01703 0.00228 AFIX 43 H02C 2 0.532451 0.401525 -0.477300 11.00000 -1.20000 AFIX 0 C02D 1 0.916512 0.829793 0.262072 11.00000 0.04161 0.06053 = 0.12168 0.00756 -0.00402 -0.00631 AFIX 43 H02D 2 0.977925 0.751023 0.272115 11.00000 -1.20000 AFIX 0 C02E 1 0.082257 0.328573 0.261180 11.00000 0.04432 0.05587 = 0.10953 0.00552 0.00611 0.00513 AFIX 43 H02E 2 0.019940 0.250819 0.270665 11.00000 -1.20000 AFIX 0 C02F 1 0.466741 0.062834 0.046824 11.00000 0.05770 0.05481 = 0.05509 0.00459 0.01747 -0.00651 AFIX 43 H02F 2 0.531166 0.102835 0.022473 11.00000 -1.20000 AFIX 0 C02G 1 0.868143 0.862429 0.201698 11.00000 0.08706 0.09717 = 0.05816 -0.00932 0.02996 -0.04973 AFIX 43 H02G 2 0.892649 0.810346 0.164448 11.00000 -1.20000 AFIX 0 C02H 1 0.533872 -0.060532 0.546864 11.00000 0.05937 0.06102 = 0.04719 0.00048 -0.01485 -0.00927 AFIX 43 H02H 2 0.468932 -0.098687 0.522385 11.00000 -1.20000 AFIX 0 C02I 1 0.132896 0.360614 0.201128 11.00000 0.09740 0.09256 = 0.07053 -0.01286 -0.03977 0.04858 AFIX 43 H02I 2 0.109516 0.307335 0.163866 11.00000 -1.20000 AFIX 0 C02J 1 0.132276 0.138013 -0.298919 11.00000 0.09027 0.09007 = 0.06194 0.00659 -0.02290 -0.04146 AFIX 43 H02J 2 0.108428 0.189527 -0.336424 11.00000 -1.20000 AFIX 0 C02K 1 0.222334 0.015232 -0.291552 11.00000 0.08065 0.08089 = 0.08629 -0.04740 0.02683 -0.03623 AFIX 43 H02K 2 0.269489 -0.030946 -0.323693 11.00000 -1.20000 AFIX 0 C02L 1 0.533144 0.561786 0.047134 11.00000 0.07115 0.05354 = 0.05152 -0.00188 -0.01891 0.00743 AFIX 43 H02L 2 0.467706 0.598930 0.022803 11.00000 -1.20000 AFIX 0 C02M 1 0.082760 0.171543 -0.239388 11.00000 0.04415 0.06703 = 0.12882 -0.01421 0.00341 -0.01843 AFIX 43 H02M 2 0.020932 0.250013 -0.229823 11.00000 -1.20000 AFIX 0 C02N 1 0.866886 -0.361462 0.700728 11.00000 0.10101 0.08631 = 0.05960 0.02154 0.03127 0.04743 AFIX 43 H02N 2 0.889428 -0.309057 0.663208 11.00000 -1.20000 AFIX 0 C02O 1 0.917283 -0.329408 0.760282 11.00000 0.04084 0.05831 = 0.13411 -0.00556 -0.00813 0.01583 AFIX 43 H02O 2 0.980033 -0.252110 0.769595 11.00000 -1.20000 AFIX 0 C02P 1 0.768878 1.031141 0.271892 11.00000 0.08340 0.03470 = 0.10399 -0.00565 0.00536 -0.01154 AFIX 43 H02P 2 0.714492 1.110188 0.289429 11.00000 -1.20000 AFIX 0 C02Q 1 0.778443 -0.484500 0.708773 11.00000 0.08202 0.07512 = 0.08815 -0.03928 -0.02039 0.02495 AFIX 43 H02Q 2 0.731153 -0.531411 0.676744 11.00000 -1.20000 AFIX 0 C02R 1 0.777817 0.986009 0.208473 11.00000 0.08602 0.06697 = 0.09973 0.04475 -0.02569 -0.02514 AFIX 43 H02R 2 0.730592 1.031851 0.176219 11.00000 -1.20000 AFIX 0 C02S 1 0.223375 0.485366 0.207823 11.00000 0.09592 0.06956 = 0.09762 0.04272 0.02444 0.02958 AFIX 43 H02S 2 0.270810 0.530704 0.175636 11.00000 -1.20000 AFIX 0 HKLF 4 REM 20220624lb_0m_a.res in P1 REM wR2 = 0.1010, GooF = S = 0.974, Restrained GooF = 0.974 for all data REM R1 = 0.0409 for 8901 Fo > 4sig(Fo) and 0.0567 for all 11193 data REM 901 parameters refined using 3 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.273, deepest hole -0.250, 1-sigma level 0.048 Q1 1 0.2024 0.1580 0.2251 11.00000 0.05 0.27 Q2 1 0.5651 0.8599 0.1119 11.00000 0.05 0.23 Q3 1 0.7972 0.8740 0.2027 11.00000 0.05 0.21 Q4 1 0.3889 -0.2322 -0.1019 11.00000 0.05 0.21 Q5 1 0.8168 0.8617 0.2516 11.00000 0.05 0.19 Q6 1 0.1656 0.1793 0.2742 11.00000 0.05 0.19 Q7 1 0.8605 0.7951 0.2910 11.00000 0.05 0.19 Q8 1 0.5226 -0.0621 0.4115 11.00000 0.05 0.18 Q9 1 0.4326 0.9123 0.2775 11.00000 0.05 0.18 Q10 1 0.4538 0.4370 -0.5907 11.00000 0.05 0.18 Q11 1 -0.0456 0.0356 -0.3020 11.00000 0.05 0.18 Q12 1 0.4619 0.7190 -0.5620 11.00000 0.05 0.17 Q13 1 0.8347 0.1218 0.6503 11.00000 0.05 0.17 Q14 1 0.6409 0.5923 0.1800 11.00000 0.05 0.17 Q15 1 0.9299 0.1843 0.4420 11.00000 0.05 0.17 Q16 1 0.8098 0.5865 0.3742 11.00000 0.05 0.17 Q17 1 0.2146 -0.0415 0.3870 11.00000 0.05 0.17 Q18 1 0.9429 0.8723 0.1900 11.00000 0.05 0.17 Q19 1 -0.0415 0.6562 -0.1042 11.00000 0.05 0.17 Q20 1 0.2096 0.3046 0.4036 11.00000 0.05 0.17 ; _shelx_res_checksum 76780 _shelx_hkl_file ; 3 0 0 1986.98 184.07 3 0 0 1990.67 184.17 -3 0 0 2000.85 184.08 -3 0 0 2360.64 187.30 4 0 0 2663.00 218.70 4 0 0 2563.38 220.81 -4 0 0 2429.46 218.35 -4 0 0 2382.77 220.26 4 0 0 2250.93 218.22 5 0 0 203.78 19.74 5 0 0 194.51 19.98 -5 0 0 211.06 22.29 -5 0 0 192.51 19.60 -6 0 0 4862.18 454.92 -6 0 0 4985.72 457.89 6 0 0 5539.19 455.99 7 0 0 590.32 55.55 -7 0 0 581.19 58.32 8 0 0 2439.01 223.20 8 0 0 2291.95 218.97 -8 0 0 2447.09 218.11 -8 0 0 2580.49 222.61 -9 0 0 977.24 78.56 9 0 0 699.08 78.77 9 0 0 853.28 84.31 10 0 0 330.46 50.94 10 0 0 552.97 48.28 -10 0 0 476.87 45.09 11 0 0 571.59 55.73 -11 0 0 526.96 59.16 -11 0 0 524.21 52.29 12 0 0 10.96 12.57 -12 0 0 -0.87 17.09 -12 0 0 9.63 8.18 -13 0 0 83.58 26.59 13 0 0 79.80 18.73 -13 0 0 60.78 14.06 -2 -1 0 674.08 65.14 2 -1 0 693.73 62.55 -2 -1 0 705.60 63.26 2 1 0 767.02 63.36 -2 1 0 605.06 62.34 2 1 0 789.27 65.36 3 -1 0 3147.23 257.92 -3 -1 0 2915.78 259.25 3 -1 0 2744.90 258.95 -3 1 0 2940.31 257.91 3 1 0 2901.93 261.50 3 1 0 2773.54 259.16 -3 1 0 2970.13 258.91 -4 -1 0 103.78 13.50 -4 -1 0 79.11 10.13 -4 -1 0 103.09 10.98 4 -1 0 105.29 11.45 4 -1 0 99.62 9.41 4 -1 0 87.38 9.48 -4 1 0 74.29 10.59 4 1 0 94.26 10.74 4 1 0 95.16 11.13 -4 1 0 105.02 9.43 4 1 0 116.24 16.08 5 -1 0 3222.16 309.30 -5 -1 0 3529.68 313.65 -5 -1 0 3559.29 310.56 5 1 0 3401.97 313.87 5 1 0 3977.84 311.33 -5 1 0 3510.09 311.03 -5 1 0 3250.16 308.99 5 1 0 3487.54 310.48 -6 -1 0 2155.27 183.44 6 -1 0 1951.57 178.43 -6 -1 0 1850.50 179.12 6 1 0 1886.80 179.70 6 1 0 2174.85 184.16 -6 1 0 2033.13 180.40 -6 1 0 1992.40 177.84 -7 -1 0 875.24 96.45 7 -1 0 949.27 93.44 -7 1 0 1095.15 91.88 -7 1 0 1011.35 94.73 7 1 0 1111.51 94.49 -8 -1 0 52.63 9.38 8 -1 0 48.48 9.28 -8 1 0 77.58 14.77 8 1 0 46.22 10.31 8 1 0 66.55 15.83 -8 1 0 58.59 8.48 -9 -1 0 188.89 22.81 9 -1 0 227.55 28.51 9 -1 0 261.80 24.00 -9 1 0 172.13 25.79 9 1 0 218.85 32.28 9 1 0 161.84 23.63 -9 1 0 229.13 23.97 -10 -1 0 198.47 22.76 10 -1 0 130.29 27.28 10 -1 0 227.53 24.39 -10 1 0 182.59 20.75 10 1 0 182.52 36.06 10 1 0 217.79 25.36 -11 -1 0 285.95 28.56 -11 -1 0 276.50 39.38 11 -1 0 227.74 28.98 11 -1 0 162.13 32.87 -11 1 0 254.12 33.27 11 1 0 187.89 36.25 11 1 0 309.38 31.90 12 -1 0 150.19 24.00 -12 -1 0 144.43 19.97 -12 -1 0 123.39 30.02 12 -1 0 55.65 27.25 -12 1 0 159.40 18.01 -12 1 0 117.61 25.03 12 1 0 133.49 23.27 13 -1 0 15.09 14.02 -13 -1 0 20.34 11.37 13 -1 0 2.97 25.41 -13 -1 0 16.70 23.69 13 1 0 23.68 15.19 -13 1 0 20.33 9.10 -13 1 0 42.60 21.00 -1 -2 0 151.50 15.61 1 -2 0 161.31 15.01 1 -2 0 154.15 14.72 1 -2 0 140.18 15.73 -1 -2 0 161.17 15.86 -1 -2 0 183.04 17.95 1 2 0 158.39 15.71 1 2 0 176.08 17.94 1 2 0 161.36 15.82 -2 -2 0 34.70 5.26 -2 -2 0 6.23 4.79 -2 -2 0 8.73 3.16 2 2 0 8.77 3.03 -2 2 0 14.12 2.59 -2 2 0 13.36 2.45 2 2 0 5.49 2.80 2 2 0 6.73 4.71 -3 -2 0 231.00 22.57 -3 -2 0 228.53 22.77 3 2 0 255.69 26.22 -3 2 0 210.57 20.54 -3 2 0 227.56 20.78 3 2 0 221.00 22.70 3 2 0 258.70 23.23 -4 -2 0 1546.83 138.03 -4 -2 0 1332.53 134.28 -4 -2 0 1440.16 134.17 4 2 0 1408.97 134.62 4 2 0 1575.43 134.68 -4 2 0 1595.19 132.73 4 2 0 1539.36 138.44 5 -2 0 556.35 53.48 -5 -2 0 656.61 60.56 -5 -2 0 648.98 56.34 5 2 0 608.84 56.47 5 2 0 588.12 59.96 -5 2 0 613.41 54.60 5 2 0 540.36 55.64 6 -2 0 1692.31 159.39 -6 -2 0 1685.28 165.60 -6 -2 0 1921.34 161.99 -6 2 0 1766.58 160.59 6 2 0 1838.70 162.46 6 2 0 2051.15 167.71 -6 2 0 1668.69 158.71 -7 -2 0 527.64 57.24 7 -2 0 580.02 55.77 -7 -2 0 668.08 63.78 -7 2 0 613.48 57.13 7 2 0 749.98 59.52 7 2 0 605.00 63.45 -7 2 0 569.63 54.62 -8 -2 0 -3.62 10.72 -8 -2 0 -0.87 4.94 8 -2 0 3.23 4.06 8 2 0 2.31 6.81 -8 2 0 4.79 2.97 -8 2 0 4.30 5.80 8 2 0 7.72 17.96 -9 -2 0 53.34 10.79 -9 -2 0 78.08 21.05 9 -2 0 47.23 9.84 9 2 0 60.87 19.10 -9 2 0 51.24 11.89 -9 2 0 64.18 8.19 9 2 0 45.23 11.69 10 -2 0 119.14 15.83 -10 -2 0 78.24 22.77 10 -2 0 116.68 20.17 -10 -2 0 71.17 14.19 -10 2 0 93.77 16.33 10 2 0 83.78 16.97 10 2 0 94.84 24.42 -11 -2 0 142.63 29.61 11 -2 0 110.26 18.36 -11 -2 0 116.73 22.07 -11 2 0 115.57 14.97 -11 2 0 138.45 21.72 11 2 0 125.47 22.08 11 2 0 147.71 30.32 -12 -2 0 287.83 47.07 12 -2 0 335.28 37.40 -12 -2 0 306.10 36.44 12 2 0 348.19 53.45 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12 875.35 99.95 2 3 -12 1140.76 100.25 -2 3 12 1008.23 95.94 2 3 -12 1058.97 105.48 2 3 -12 1014.38 102.89 -1 -3 12 1968.91 166.19 1 -3 -12 1794.49 165.54 1 -3 -12 1969.77 169.62 1 -3 -12 1989.28 164.96 1 3 -12 1674.43 166.57 1 3 -12 1668.52 171.39 -1 3 12 1887.33 169.72 1 3 -12 1685.35 170.10 -1 3 12 1645.91 163.96 0 -3 -12 -11.63 9.19 0 -3 12 3.33 6.07 0 -3 -12 -3.58 6.16 0 -3 -12 -0.02 4.32 0 3 -12 -3.70 7.70 0 3 12 2.22 10.24 0 3 12 0.94 6.01 0 3 12 -6.51 4.66 0 3 -12 15.04 12.08 0 3 -12 -10.98 11.54 -1 -3 -12 1660.84 176.39 -1 -3 -12 1859.89 173.37 -1 -3 -12 2027.96 173.14 1 -3 12 2012.87 173.39 -1 3 -12 1688.38 177.97 1 3 12 1991.70 172.47 -1 3 -12 1851.30 173.85 -1 3 -12 1823.04 179.56 1 3 12 2023.95 178.98 1 3 12 1986.14 173.81 -2 -3 -12 1065.13 97.49 -2 -3 -12 1083.63 98.02 2 -3 12 1067.79 97.33 2 -3 12 962.04 98.74 -2 -3 -12 1038.74 102.27 2 3 12 1157.99 99.04 2 3 12 959.64 96.42 -2 3 -12 1092.58 97.44 -2 3 -12 1047.39 103.49 -2 3 -12 999.04 103.35 2 3 12 1056.72 103.22 -2 3 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4 -3 22 18.94 20.87 4 3 22 -5.51 19.56 -4 3 -22 9.78 14.92 4 3 22 58.88 37.16 -4 3 -22 3.75 31.69 -5 -3 -22 9.85 46.86 5 -3 22 8.82 24.36 5 -3 22 116.13 42.11 -5 3 -22 37.32 19.53 5 3 22 23.74 22.41 -5 3 -22 36.22 33.91 5 3 22 105.61 44.17 6 -3 22 20.57 26.13 -6 -3 -22 25.43 40.96 -6 -3 -22 47.65 22.71 -6 3 -22 71.18 41.47 6 3 22 79.83 48.06 -6 3 -22 45.32 20.06 6 3 22 47.75 26.07 5 -4 -22 83.19 20.21 5 4 -22 70.15 38.26 4 -4 -22 163.20 27.70 4 4 -22 187.97 59.08 4 4 -22 264.64 49.98 3 -4 -22 5.64 14.80 3 4 -22 -37.47 31.97 3 4 -22 -39.82 41.76 2 -4 -22 142.65 26.69 -2 4 22 164.44 38.00 2 4 -22 121.57 37.41 2 4 -22 204.76 52.34 1 -4 -22 9.82 14.49 1 4 -22 -31.12 36.25 0 -4 -22 113.20 37.04 0 4 -22 38.39 34.66 0 4 22 125.10 24.47 0 4 22 69.02 34.10 0 4 -22 120.45 41.80 -1 -4 -22 -14.85 33.76 -1 -4 -22 12.85 15.41 1 4 22 0.10 31.77 -1 4 -22 -47.89 34.87 -1 4 -22 35.98 33.53 1 4 22 33.87 19.26 -2 -4 -22 144.39 27.61 -2 -4 -22 171.16 42.95 -2 4 -22 104.29 41.26 -2 4 -22 84.02 42.38 2 4 22 117.33 27.62 -3 -4 -22 26.39 17.23 -3 -4 -22 49.53 55.86 3 4 22 27.64 40.32 -3 4 -22 30.98 36.30 -3 4 -22 -13.90 34.13 3 4 22 22.17 20.69 -4 -4 -22 226.69 36.30 4 -4 22 106.90 47.74 -4 4 -22 167.94 47.24 4 4 22 240.37 37.38 -4 4 -22 207.34 51.84 -5 -4 -22 79.89 24.66 5 -4 22 19.42 25.79 5 4 22 107.61 30.38 -5 4 -22 53.70 22.54 -5 4 -22 107.13 42.47 5 4 22 119.69 48.20 3 5 -22 141.73 44.24 2 -5 -22 6.67 15.61 2 5 -22 9.19 35.72 1 -5 -22 60.27 19.82 1 5 -22 76.16 41.28 1 5 -22 -1.27 44.75 0 -5 -22 -6.32 15.75 0 5 -22 -57.24 40.01 -1 -5 -22 19.12 18.17 -1 5 -22 64.77 44.30 1 5 22 32.48 21.00 -1 5 -22 -18.73 37.58 -2 5 -22 63.96 41.59 -2 5 -22 -7.20 40.58 2 5 22 32.25 22.35 2 5 22 42.54 58.78 6 0 -23 7.15 31.45 5 0 -23 -1.61 41.14 5 0 -23 3.90 29.25 4 0 -23 0.16 29.07 3 0 -23 -3.18 11.29 3 0 -23 -20.75 28.12 2 0 -23 0.75 11.83 2 0 -23 1.53 28.32 1 0 -23 9.04 11.83 1 0 -23 34.38 32.30 0 0 -23 -9.84 12.84 0 0 23 -11.11 26.11 0 0 -23 32.06 33.05 -1 0 -23 7.28 12.60 1 0 23 10.92 28.80 1 0 23 9.27 17.09 -1 0 -23 -20.08 28.28 -2 0 -23 -32.32 30.79 -2 0 -23 -15.41 13.03 2 0 23 -14.74 15.45 -3 0 -23 -13.04 13.92 -3 0 -23 29.82 30.78 3 0 23 -14.54 17.10 3 0 23 11.08 36.74 -4 0 -23 -20.12 13.73 4 0 23 21.50 20.09 -4 0 -23 -14.16 38.66 4 0 23 10.42 35.25 -5 0 -23 -44.69 32.72 5 0 23 -6.30 20.35 -5 0 -23 -30.77 16.04 6 0 23 -39.09 45.48 6 0 23 29.26 23.78 -6 0 -23 34.78 38.78 6 1 -23 6.07 46.63 5 -1 -23 -11.24 37.44 5 -1 -23 57.39 31.81 5 1 -23 32.06 31.91 5 1 -23 10.82 43.67 4 -1 -23 7.35 12.75 4 -1 -23 -11.31 35.24 4 -1 -23 19.49 30.69 4 1 -23 -26.09 37.77 3 -1 -23 18.70 12.32 3 -1 -23 -13.17 43.98 3 -1 -23 37.50 30.13 3 1 -23 47.23 30.77 2 -1 -23 63.18 18.25 2 1 -23 62.67 32.94 2 1 -23 142.60 43.86 2 1 -23 98.92 19.28 1 -1 -23 4.72 13.02 -1 1 23 1.07 24.72 1 1 -23 18.12 12.59 1 1 -23 -6.45 31.86 0 -1 -23 8.29 31.09 0 -1 -23 -6.74 13.81 0 1 -23 -7.27 11.34 0 1 23 -52.10 25.51 0 1 -23 -9.66 28.62 0 1 -23 62.66 29.62 -1 -1 -23 41.24 31.88 -1 -1 -23 -8.11 13.09 -1 1 -23 7.68 12.66 -1 1 -23 -13.08 30.10 1 1 23 18.87 28.93 1 1 23 26.78 17.48 2 -1 23 82.10 24.99 2 -1 23 106.20 39.73 -2 -1 -23 76.91 19.83 -2 -1 -23 143.05 39.76 -2 1 -23 61.81 36.67 -2 1 -23 97.98 21.60 2 1 23 99.76 23.83 2 1 23 35.01 36.16 -3 -1 -23 33.94 30.04 3 -1 23 -8.77 32.33 3 -1 23 -5.15 18.43 -3 -1 -23 26.82 15.75 3 1 23 20.56 19.35 3 1 23 -35.36 36.89 -3 1 -23 19.49 16.46 -3 1 -23 14.37 31.76 4 -1 23 -26.35 18.99 -4 -1 -23 14.98 33.54 -4 -1 -23 15.00 14.69 4 1 23 30.51 36.01 4 1 23 29.92 21.02 -4 1 -23 -16.25 15.48 -4 1 -23 67.69 36.49 -5 -1 -23 64.93 34.91 -5 -1 -23 44.76 19.37 5 -1 23 50.35 24.25 5 -1 23 92.44 45.20 5 1 23 45.53 23.74 -5 1 -23 25.45 37.20 -5 1 -23 26.52 19.51 6 -1 23 49.53 25.49 6 -1 23 0.18 45.34 -6 -1 -23 18.25 38.55 -6 -1 -23 41.31 22.43 6 1 23 -0.92 43.00 6 1 23 6.47 24.04 -6 1 -23 20.05 37.67 -6 1 -23 38.97 21.11 6 2 -23 46.50 51.79 5 2 -23 84.64 37.65 4 -2 -23 52.81 17.00 4 -2 -23 55.67 34.97 4 2 -23 97.50 65.39 3 -2 -23 29.58 13.80 3 -2 -23 20.50 34.38 3 -2 -23 57.16 32.32 3 2 -23 -2.01 36.11 2 -2 -23 65.82 54.61 2 -2 -23 14.20 13.48 2 2 -23 -11.68 35.98 2 2 -23 -14.47 28.98 -2 2 23 18.27 37.14 1 -2 -23 81.52 36.46 1 -2 -23 45.20 16.15 -1 2 23 56.21 31.38 1 2 -23 -18.09 33.07 1 2 -23 74.53 37.42 0 -2 -23 223.03 32.08 0 2 23 204.00 45.17 0 2 -23 241.66 50.60 0 2 -23 162.50 28.79 0 2 -23 229.87 48.97 -1 -2 -23 55.75 16.66 -1 2 -23 76.80 36.51 1 2 23 27.60 19.34 -1 2 -23 84.86 18.83 1 2 23 69.38 32.46 -2 -2 -23 -7.32 14.46 2 2 23 -30.49 30.86 -2 2 -23 -13.88 12.00 2 2 23 4.28 15.99 -2 2 -23 -10.76 30.34 -3 -2 -23 12.96 15.82 3 -2 23 -13.05 19.38 -3 -2 -23 -3.82 31.06 3 -2 23 31.28 35.31 3 2 23 7.96 18.93 -3 2 -23 45.17 35.05 -3 2 -23 34.34 17.83 -4 -2 -23 53.90 34.07 4 -2 23 41.04 23.90 -4 -2 -23 62.60 19.02 4 2 23 48.51 21.52 -4 2 -23 62.78 37.53 4 2 23 14.43 38.64 -4 2 -23 67.87 19.40 5 -2 23 155.78 60.32 -5 -2 -23 83.11 29.99 5 -2 23 58.72 27.98 -5 -2 -23 35.58 39.72 -5 2 -23 63.28 22.11 5 2 23 22.07 43.50 5 2 23 81.29 27.12 -5 2 -23 79.19 37.94 -6 -2 -23 1.32 18.31 6 -2 23 15.26 26.08 -6 -2 -23 50.74 37.93 -6 2 -23 15.78 36.93 6 2 23 10.85 24.62 -6 2 -23 30.84 20.29 6 2 23 20.43 49.38 5 -3 -23 55.92 18.24 5 3 -23 51.49 53.40 5 3 -23 113.30 40.09 4 -3 -23 2.70 14.82 4 3 -23 -38.08 43.28 3 -3 -23 40.77 16.69 3 3 -23 64.91 46.46 2 -3 -23 -12.99 32.89 2 -3 -23 -4.36 14.16 -2 3 23 -18.01 26.85 2 3 -23 -3.37 39.57 2 3 -23 21.55 30.57 1 -3 -23 -8.96 14.01 1 -3 -23 29.64 32.92 1 3 -23 38.17 39.06 -1 3 23 82.96 32.62 1 3 -23 10.63 32.83 0 -3 -23 25.59 33.71 0 -3 -23 15.38 13.51 0 3 -23 -13.98 35.30 -1 -3 -23 -15.97 38.40 -1 -3 -23 0.80 15.83 1 3 23 -17.62 18.27 -1 3 -23 38.36 36.38 -1 3 -23 29.85 34.58 1 3 23 -12.73 31.76 -2 -3 -23 27.81 32.36 -2 -3 -23 20.29 15.80 2 3 23 -13.87 32.94 -2 3 -23 1.21 15.36 -2 3 -23 -18.49 33.66 -2 3 -23 -2.20 34.66 2 3 23 11.83 18.84 -3 -3 -23 68.66 19.46 -3 3 -23 55.70 38.48 3 3 23 45.93 22.67 -3 3 -23 63.33 18.36 3 3 23 21.87 38.75 -3 3 -23 143.63 42.32 -4 -3 -23 -23.99 38.19 -4 -3 -23 14.23 19.84 4 -3 23 19.35 23.25 4 3 23 -8.93 39.58 -4 3 -23 25.22 35.66 -4 3 -23 -10.49 16.16 4 3 23 -3.09 20.68 -5 -3 -23 53.50 21.12 5 -3 23 63.63 28.87 -5 3 -23 42.15 20.00 5 3 23 110.37 46.72 -5 3 -23 55.50 40.18 3 -4 -23 13.15 16.74 3 4 -23 12.88 37.24 3 4 -23 12.83 49.03 2 -4 -23 57.81 21.18 2 4 -23 62.02 47.94 2 4 -23 61.74 35.76 1 -4 -23 44.01 17.38 1 4 -23 42.66 36.60 0 -4 -23 165.62 46.00 0 -4 -23 75.74 21.60 0 4 23 94.63 39.21 0 4 -23 109.08 40.72 0 4 -23 100.99 45.93 -1 -4 -23 46.96 18.83 -1 -4 -23 26.17 36.48 -1 4 -23 -9.29 38.20 -1 4 -23 60.19 43.56 1 4 23 15.68 19.90 1 4 23 34.96 34.96 -2 -4 -23 34.75 38.74 -2 -4 -23 55.63 27.57 -2 4 -23 57.06 54.36 2 4 23 17.51 22.64 2 4 23 45.99 40.69 -2 4 -23 63.81 39.74 -3 -4 -23 -14.68 38.44 -3 -4 -23 33.09 18.39 3 4 23 6.53 41.68 -3 4 -23 23.42 39.82 3 4 23 27.21 23.04 -3 4 -23 19.35 41.22 5 0 -24 63.99 45.77 4 0 -24 464.34 69.12 4 0 -24 399.42 74.12 3 0 -24 160.83 28.26 3 0 -24 188.17 58.01 2 0 -24 286.20 37.58 2 0 -24 178.96 61.88 1 0 -24 58.31 40.20 1 0 -24 -2.02 12.75 0 0 -24 388.77 64.55 0 0 24 414.27 63.10 0 0 -24 366.59 46.27 -1 0 -24 38.92 17.04 -1 0 -24 21.92 35.17 2 0 24 299.83 54.40 2 0 24 189.01 34.95 -2 0 -24 270.72 54.23 -2 0 -24 229.13 34.95 3 0 24 236.68 53.98 -3 0 -24 301.44 54.68 3 0 24 226.06 39.86 -3 0 -24 214.36 34.71 -4 0 -24 571.13 74.31 -4 0 -24 384.25 51.26 4 0 24 373.64 55.09 -5 0 -24 25.85 40.20 5 0 24 33.31 24.07 -5 0 -24 12.41 21.76 5 -1 -24 152.04 42.73 5 1 -24 122.46 54.17 4 -1 -24 -18.33 32.14 4 -1 -24 20.83 16.75 4 -1 -24 -48.04 38.94 3 -1 -24 122.75 23.23 3 -1 -24 108.42 42.77 2 -1 -24 38.02 33.95 2 -1 -24 24.98 15.29 2 -1 -24 41.66 48.51 2 1 -24 8.09 13.82 2 1 -24 -5.58 32.22 1 -1 -24 254.30 51.38 1 -1 -24 165.39 26.22 -1 1 24 149.82 41.23 1 1 -24 138.92 42.45 1 1 -24 183.52 48.57 1 1 -24 130.42 24.11 0 -1 -24 -10.15 14.20 0 1 -24 -25.15 33.84 0 1 -24 17.39 13.86 0 1 -24 45.01 32.97 0 1 24 22.72 32.26 -1 -1 -24 179.17 31.97 -1 1 -24 194.84 47.95 -1 1 -24 230.02 34.22 1 1 24 224.44 36.18 1 1 24 200.01 47.54 -2 -1 -24 33.75 16.94 2 -1 24 35.89 20.98 -2 -1 -24 29.11 33.44 2 -1 24 84.62 39.25 -2 1 -24 24.54 35.89 -2 1 -24 45.23 18.18 2 1 24 3.25 19.36 -3 -1 -24 125.79 24.88 3 -1 24 163.08 31.65 -3 -1 -24 153.26 43.92 3 1 24 99.26 27.83 3 1 24 79.45 43.65 -3 1 -24 144.02 26.94 -4 -1 -24 59.21 38.93 -4 -1 -24 -4.23 24.72 -4 1 -24 53.83 39.34 4 1 24 28.48 22.82 4 1 24 68.79 44.19 -4 1 -24 -6.76 18.01 5 -1 24 100.95 28.85 5 -1 24 63.75 49.25 -5 -1 -24 45.83 38.84 -5 -1 -24 83.13 25.21 5 1 24 63.76 26.88 5 1 24 181.84 53.19 -5 1 -24 75.54 41.41 5 2 -24 62.44 40.44 5 2 -24 29.91 51.91 4 -2 -24 31.26 16.84 4 2 -24 105.15 52.34 4 2 -24 18.96 37.07 3 -2 -24 33.59 16.18 3 -2 -24 -4.86 41.25 3 -2 -24 88.51 36.11 2 -2 -24 169.11 47.12 2 -2 -24 138.84 25.85 2 2 -24 79.06 45.52 -2 2 24 95.01 36.61 1 -2 -24 0.18 15.07 1 -2 -24 34.29 36.59 1 2 -24 0.92 38.19 1 2 -24 -34.33 31.39 0 -2 -24 173.80 29.46 0 -2 -24 149.98 48.88 0 2 24 131.17 38.88 0 2 -24 121.76 24.37 0 2 -24 191.91 50.29 0 2 -24 106.13 42.40 -1 -2 -24 5.93 15.04 -1 -2 -24 -9.73 47.54 -1 2 -24 62.17 39.16 1 2 24 -44.45 31.00 -1 2 -24 56.81 37.29 -1 2 -24 18.68 14.06 1 2 24 -13.16 18.55 -2 -2 -24 168.60 31.24 2 2 24 201.24 34.67 -2 2 -24 186.14 50.88 2 2 24 250.59 52.88 -2 2 -24 231.90 50.18 -2 2 -24 178.89 30.60 3 -2 24 38.52 47.55 -3 -2 -24 15.49 18.81 3 2 24 1.01 19.85 -3 2 -24 5.41 17.03 -3 2 -24 52.46 36.87 3 2 24 30.34 39.18 4 -2 24 88.03 44.60 4 -2 24 58.65 24.56 -4 -2 -24 64.46 20.92 4 2 24 60.28 44.54 4 2 24 55.28 25.55 -4 2 -24 34.62 42.30 5 -2 24 48.51 27.64 5 -2 24 46.75 49.54 -5 -2 -24 29.53 21.69 -5 -2 -24 -2.67 42.79 5 2 24 -22.04 47.10 -5 2 -24 91.67 45.29 -5 2 -24 57.89 25.36 5 2 24 26.36 24.75 4 -3 -24 25.47 16.74 4 3 -24 -47.40 37.55 4 3 -24 41.40 51.52 3 -3 -24 244.43 35.97 3 3 -24 324.40 57.04 3 3 -24 131.84 66.17 2 -3 -24 4.27 17.40 2 3 -24 17.33 43.78 2 3 -24 14.54 38.05 -2 3 24 26.11 33.95 1 -3 -24 189.02 45.16 1 -3 -24 125.96 27.11 -1 3 24 152.46 41.33 1 3 -24 85.14 40.52 1 3 -24 104.18 49.63 0 -3 -24 -1.87 15.59 0 -3 -24 53.73 39.00 0 3 -24 -39.46 34.69 0 3 24 -54.92 31.87 0 3 -24 8.59 38.37 -1 -3 -24 138.49 47.03 -1 -3 -24 114.30 25.71 1 3 24 196.18 32.72 1 3 24 242.36 49.60 -1 3 -24 144.56 49.72 -1 3 -24 168.01 48.40 -2 -3 -24 8.08 35.89 -2 3 -24 9.94 38.18 -2 3 -24 -7.49 38.08 2 3 24 20.29 20.87 -2 3 -24 -11.23 23.57 -3 -3 -24 237.05 37.37 3 3 24 225.98 39.33 -3 3 -24 312.13 58.28 -4 -3 -24 57.88 22.67 -4 -3 -24 44.01 51.42 4 -3 24 14.36 26.71 -4 3 -24 13.63 19.79 -4 3 -24 47.48 45.00 -4 3 -24 13.30 44.88 4 3 24 -67.24 45.36 4 3 24 0.95 32.38 1 -4 -24 14.51 18.93 1 4 -24 51.28 49.25 1 4 -24 -27.90 36.85 0 -4 -24 141.51 29.33 0 4 -24 191.92 48.68 0 4 -24 66.32 51.77 -1 -4 -24 -22.53 16.90 1 4 24 0.05 21.94 -1 4 -24 -42.12 43.92 4 0 -25 -28.02 46.26 3 0 -25 53.72 36.84 3 0 -25 32.63 43.61 2 0 -25 10.83 44.10 2 0 -25 -5.45 13.25 1 0 -25 89.11 58.69 0 0 -25 4.71 16.89 0 0 25 47.17 35.75 -1 0 -25 -33.19 35.56 1 0 25 69.82 38.13 -1 0 -25 -29.65 16.10 -2 0 -25 -20.42 35.77 2 0 25 29.52 20.09 -2 0 -25 -17.75 21.02 2 0 25 2.48 37.54 3 0 25 -3.51 39.59 -3 0 -25 -28.60 17.67 -3 0 -25 6.70 39.91 -4 0 -25 -70.57 46.00 4 0 25 -54.84 22.38 -4 0 -25 -3.34 19.26 4 0 25 83.05 45.31 4 1 -25 90.00 50.29 4 1 -25 89.32 42.31 3 -1 -25 5.28 15.32 3 -1 -25 -1.87 41.57 3 1 -25 44.67 37.62 2 -1 -25 63.03 39.73 2 -1 -25 69.98 19.64 2 -1 -25 106.59 47.53 2 1 -25 5.78 50.45 2 1 -25 18.60 37.47 1 -1 -25 41.98 18.11 1 1 -25 18.86 16.58 -1 1 25 64.64 35.68 0 -1 -25 -14.82 16.18 0 1 25 30.84 35.90 0 1 -25 6.94 37.75 0 1 -25 -18.29 14.36 -1 -1 -25 8.98 18.34 -1 1 -25 8.08 18.08 1 1 25 -48.92 33.31 1 1 25 58.47 21.64 -1 1 -25 86.67 42.31 2 -1 25 97.20 29.76 2 -1 25 72.52 37.90 -2 1 -25 25.87 39.80 2 1 25 63.22 24.75 2 1 25 104.40 42.98 -3 -1 -25 3.19 19.34 3 -1 25 -21.50 43.57 3 -1 25 -3.47 22.24 -3 -1 -25 90.78 41.12 3 1 25 -11.91 39.70 -3 1 -25 26.09 19.37 3 1 25 4.45 21.42 -3 1 -25 -2.02 39.25 -4 -1 -25 66.55 24.34 4 -1 25 6.08 24.20 -4 -1 -25 -7.48 38.86 4 1 25 60.16 25.78 -4 1 -25 68.34 21.83 -4 1 -25 32.14 43.02 4 1 25 25.34 46.97 3 -2 -25 33.24 63.53 3 -2 -25 -19.86 14.95 3 2 -25 -21.11 38.32 3 2 -25 -16.93 46.95 2 -2 -25 60.45 20.12 2 -2 -25 167.49 61.60 2 2 -25 121.53 43.72 1 -2 -25 106.15 45.73 1 -2 -25 125.95 24.40 -1 2 25 128.74 40.78 1 2 -25 58.27 46.72 1 2 -25 52.56 48.44 0 -2 -25 -17.19 39.27 0 -2 -25 66.64 20.88 0 2 -25 59.93 45.81 0 2 -25 50.54 22.12 0 2 25 81.84 37.16 0 2 -25 27.70 41.07 -1 2 -25 82.50 23.72 -1 2 -25 93.30 43.38 1 2 25 74.11 24.30 1 2 25 23.46 42.63 -1 2 -25 63.21 42.54 -2 -2 -25 111.99 44.06 -2 -2 -25 14.75 16.50 2 2 25 11.24 40.53 -2 2 -25 100.72 44.47 -2 2 -25 18.19 17.38 2 2 25 19.74 22.52 -2 2 -25 41.36 41.72 3 -2 25 43.90 23.78 -3 -2 -25 38.43 43.22 -3 -2 -25 -0.02 17.71 3 2 25 17.58 42.46 -3 2 -25 -1.63 16.80 3 2 25 -12.23 21.82 -3 2 -25 41.24 43.28 2 3 -25 -56.97 40.42 1 -3 -25 59.95 27.52 1 3 -25 -7.38 40.75 1 3 -25 33.93 52.40 0 -3 -25 18.28 25.40 0 3 -25 -15.60 39.34 0 3 -25 -68.56 43.81 0 3 25 39.15 41.85 -1 -3 -25 75.83 22.83 -1 -3 -25 79.64 45.22 1 3 25 80.56 26.59 1 3 25 89.15 42.65 -1 3 -25 -2.65 46.66 -1 3 -25 76.78 46.10 2 3 25 -27.74 23.39 -2 3 -25 -35.23 48.96 2 0 -26 193.84 30.84 2 0 -26 195.55 52.75 2 0 -26 22.91 50.93 1 0 -26 17.53 66.95 1 0 -26 19.95 15.65 1 0 -26 -9.38 40.59 0 0 -26 346.91 45.66 0 0 -26 271.66 64.17 -1 0 -26 5.47 17.68 1 0 26 -81.78 38.46 -2 0 -26 157.05 30.22 2 0 26 191.29 53.46 2 0 26 186.20 35.20 -2 0 -26 158.24 54.12 3 0 26 129.48 33.82 2 -1 -26 -15.54 16.76 2 -1 -26 7.66 49.65 2 1 -26 18.49 72.93 2 1 -26 -29.78 40.32 1 -1 -26 111.06 25.73 1 -1 -26 52.21 46.16 1 1 -26 162.11 56.10 1 1 -26 93.08 22.99 1 1 -26 172.46 62.36 0 -1 -26 -12.77 15.95 0 -1 -26 47.82 48.90 0 1 -26 -24.87 42.97 0 1 -26 21.78 16.16 -1 -1 -26 132.60 26.29 -1 -1 -26 183.96 51.04 1 1 26 40.48 45.77 -1 1 -26 127.54 26.48 -1 1 -26 98.75 47.20 -1 1 -26 92.84 47.90 -2 -1 -26 32.98 19.10 2 -1 26 8.06 40.45 -2 -1 -26 -42.26 40.79 -2 1 -26 -3.14 18.53 2 1 26 48.75 43.71 -2 1 -26 -71.05 42.71 1 2 -26 -14.94 41.51 0 -2 -26 -21.37 43.72 0 -2 -26 45.36 20.67 0 2 -26 28.09 48.62 0 2 26 16.21 42.94 0 2 -26 -24.99 41.72 -1 2 -26 11.22 45.56 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5660 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71084 10.970 7.679 21.318 89.989 90.004 89.989 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 92545 _olex2_submission_special_instructions 'No special instructions were received'