data_scaled_a _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C120 H168 Fe8 O48' _chemical_formula_weight 2825.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0000 0.0000 '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' 'O' 'O' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.520(3) _cell_length_b 13.410(3) _cell_length_c 16.490(3) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 3432.0(12) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.367 _exptl_crystal_F_000 542 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 0.000 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.01969 _diffrn_radiation_type ? _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13524 _diffrn_reflns_av_unetI/netI 0.1357 _diffrn_reflns_av_R_equivalents 0.1598 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 0.073 _diffrn_reflns_theta_max 0.627 _diffrn_reflns_theta_full 0.627 _diffrn_measured_fraction_theta_max 0.873 _diffrn_measured_fraction_theta_full 0.873 _diffrn_reflns_Laue_measured_fraction_max 0.873 _diffrn_reflns_Laue_measured_fraction_full 0.873 _diffrn_reflns_point_group_measured_fraction_max 0.873 _diffrn_reflns_point_group_measured_fraction_full 0.873 _reflns_number_total 2152 _reflns_number_gt 1466 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 719(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2152 _refine_ls_number_parameters 206 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2014 _refine_ls_R_factor_gt 0.1607 _refine_ls_wR_factor_ref 0.3941 _refine_ls_wR_factor_gt 0.3583 _refine_ls_goodness_of_fit_ref 1.826 _refine_ls_restrained_S_all 1.826 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Fe1 Fe 0.64261(16) 0.7327(2) 0.74482(13) 0.0659(10) Uani 1 1 d . . . . . C1 C 0.8598(7) 0.5414(13) 0.7916(7) 0.144(6) Uani 1 1 d . . . . . H01A H 0.842033 0.498055 0.748307 0.217 Uiso 1 1 calc R U . . . H01B H 0.855559 0.506527 0.842266 0.217 Uiso 1 1 calc R U . . . H01C H 0.918328 0.561796 0.782871 0.217 Uiso 1 1 calc R U . . . O1 O 0.7382(5) 0.6347(8) 0.7506(5) 0.092(3) Uani 1 1 d . . . . . O2 O 0.7027(6) 0.8050(7) 0.8317(4) 0.087(3) Uani 1 1 d . . . . . C2 C 0.8031(6) 0.6306(8) 0.7935(5) 0.080(3) Uani 1 1 d . . . . . O3 O 0.5765(5) 0.6483(7) 0.8216(4) 0.082(2) Uani 1 1 d . . . . . C3 C 0.8234(7) 0.7053(10) 0.8491(6) 0.105(4) Uani 1 1 d . . . . . H3 H 0.873975 0.698525 0.878771 0.126 Uiso 1 1 calc R U . . . C4 C 0.7737(7) 0.7878(9) 0.8629(5) 0.086(3) Uani 1 1 d . . . . . O4 O 0.5412(5) 0.8275(8) 0.7501(5) 0.091(3) Uani 1 1 d . . . . . O6 O 0.7024(5) 0.8227(7) 0.6670(4) 0.080(2) Uani 1 1 d . . . . . C6 C 0.4704(7) 0.5814(12) 0.9065(6) 0.157(6) Uani 1 1 d . . . . . H06A H 0.420690 0.604674 0.935539 0.235 Uiso 1 1 calc R U . . . H06B H 0.514803 0.563600 0.944281 0.235 Uiso 1 1 calc R U . . . H06C H 0.454985 0.524009 0.874770 0.235 Uiso 1 1 calc R U . . . O5 O 0.5922(5) 0.6626(7) 0.6481(4) 0.086(2) Uani 1 1 d . . . . . C5 C 0.8074(9) 0.8656(13) 0.9230(8) 0.180(7) Uani 1 1 d . . . . . H05A H 0.867363 0.853544 0.933517 0.270 Uiso 1 1 calc R U . . . H05B H 0.775571 0.861004 0.972729 0.270 Uiso 1 1 calc R U . . . H05C H 0.800486 0.931072 0.900332 0.270 Uiso 1 1 calc R U . . . C10 C 0.4154(6) 0.9084(11) 0.7822(8) 0.123(5) Uani 1 1 d . . . . . H10A H 0.423429 0.942618 0.731646 0.184 Uiso 1 1 calc R U . . . H10B H 0.426163 0.953466 0.826269 0.184 Uiso 1 1 calc R U . . . H10C H 0.357235 0.884239 0.785524 0.184 Uiso 1 1 calc R U . . . C11 C 0.5494(7) 0.6196(10) 0.5196(5) 0.133(5) Uani 1 1 d . . . . . H11A H 0.493017 0.645283 0.508076 0.199 Uiso 1 1 calc R U . . . H11B H 0.544457 0.554182 0.542793 0.199 Uiso 1 1 calc R U . . . H11C H 0.582113 0.615847 0.470218 0.199 Uiso 1 1 calc R U . . . C12 C 0.5933(6) 0.6858(9) 0.5769(4) 0.089(3) Uani 1 1 d . . . . . C13 C 0.6405(7) 0.7673(9) 0.5457(5) 0.104(4) Uani 1 1 d . . . . . H13 H 0.637338 0.779306 0.490258 0.125 Uiso 1 1 calc R U . . . C14 C 0.6910(6) 0.8303(8) 0.5917(5) 0.086(3) Uani 1 1 d . . . . . C15 C 0.7366(7) 0.9122(11) 0.5519(7) 0.134(5) Uani 1 1 d . . . . . H15A H 0.706637 0.930415 0.503127 0.201 Uiso 1 1 calc R U . . . H15B H 0.794049 0.891342 0.538620 0.201 Uiso 1 1 calc R U . . . H15C H 0.738966 0.968557 0.587685 0.201 Uiso 1 1 calc R U . . . C8 C 0.4520(6) 0.7421(10) 0.8380(6) 0.107(4) Uani 1 1 d . . . . . H8 H 0.398524 0.744611 0.863283 0.128 Uiso 1 1 calc R U . . . C7 C 0.5024(7) 0.6620(8) 0.8517(4) 0.084(3) Uani 1 1 d . . . . . C9 C 0.4762(5) 0.8229(8) 0.7871(5) 0.074(2) Uani 1 1 d . . . . . 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 Fe1 0.0693(15) 0.065(2) 0.0631(13) 0.0017(12) -0.0015(11) -0.0058(15) C1 0.120(8) 0.158(18) 0.156(9) -0.005(10) 0.006(7) 0.013(11) O1 0.088(4) 0.085(8) 0.103(5) -0.021(4) -0.005(4) 0.014(5) O2 0.113(6) 0.076(7) 0.073(4) -0.019(4) -0.013(4) -0.004(5) C2 0.092(6) 0.051(7) 0.098(5) -0.008(5) -0.010(5) 0.005(6) O3 0.100(5) 0.064(6) 0.083(4) 0.016(4) 0.007(4) -0.009(5) C3 0.102(7) 0.079(9) 0.133(7) -0.005(7) -0.049(6) 0.014(7) C4 0.099(7) 0.078(9) 0.080(5) -0.024(5) -0.025(5) -0.006(6) O4 0.074(4) 0.095(9) 0.103(4) 0.020(4) 0.002(4) -0.004(5) O6 0.083(5) 0.080(7) 0.077(4) 0.007(4) 0.008(3) -0.020(4) C6 0.156(10) 0.189(18) 0.125(8) 0.050(9) 0.048(7) -0.056(12) O5 0.109(6) 0.075(6) 0.073(4) -0.001(4) -0.008(3) -0.027(5) C5 0.206(14) 0.176(18) 0.159(10) -0.072(11) -0.076(10) -0.059(13) C10 0.088(6) 0.118(14) 0.162(9) 0.032(9) 0.006(6) -0.009(8) C11 0.172(11) 0.133(14) 0.094(6) -0.033(7) -0.035(6) -0.024(10) C12 0.097(6) 0.109(10) 0.062(4) -0.001(5) -0.024(4) -0.021(6) C13 0.147(9) 0.103(10) 0.064(5) 0.013(5) 0.004(5) -0.009(8) C14 0.101(7) 0.076(8) 0.082(5) 0.025(5) 0.007(4) -0.010(6) C15 0.161(10) 0.126(12) 0.116(7) 0.059(8) 0.024(7) -0.024(10) C8 0.072(6) 0.103(12) 0.146(8) -0.012(8) 0.032(6) 0.016(7) C7 0.090(6) 0.082(8) 0.079(4) 0.006(5) 0.025(4) 0.005(6) C9 0.057(5) 0.059(7) 0.105(5) 0.001(5) 0.012(4) -0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O2 1.964(8) . ? Fe1 O1 1.984(9) . ? Fe1 O3 1.984(8) . ? Fe1 O6 1.991(7) . ? Fe1 O5 2.009(8) . ? Fe1 O4 2.025(9) . ? C1 C2 1.486(16) . ? O1 C2 1.232(11) . ? O2 C4 1.239(12) . ? C2 C3 1.394(14) . ? O3 C7 1.266(12) . ? C3 C4 1.367(15) . ? C4 C5 1.531(14) . ? O4 C9 1.181(10) . ? O6 C14 1.258(10) . ? C6 C7 1.495(14) . ? O5 C12 1.214(10) . ? C10 C9 1.487(15) . ? C11 C12 1.465(13) . ? C12 C13 1.413(14) . ? C13 C14 1.380(14) . ? C14 C15 1.462(13) . ? C8 C7 1.346(15) . ? C8 C9 1.421(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Fe1 O1 86.4(4) . . ? O2 Fe1 O3 93.5(4) . . ? O1 Fe1 O3 88.8(4) . . ? O2 Fe1 O6 87.1(3) . . ? O1 Fe1 O6 94.8(4) . . ? O3 Fe1 O6 176.4(4) . . ? O2 Fe1 O5 173.7(4) . . ? O1 Fe1 O5 91.1(4) . . ? O3 Fe1 O5 92.2(4) . . ? O6 Fe1 O5 87.3(3) . . ? O2 Fe1 O4 91.6(4) . . ? O1 Fe1 O4 174.2(4) . . ? O3 Fe1 O4 85.9(4) . . ? O6 Fe1 O4 90.6(4) . . ? O5 Fe1 O4 91.5(4) . . ? C2 O1 Fe1 132.0(8) . . ? C4 O2 Fe1 129.3(7) . . ? O1 C2 C3 122.0(10) . . ? O1 C2 C1 120.5(10) . . ? C3 C2 C1 117.3(9) . . ? C7 O3 Fe1 129.6(7) . . ? C4 C3 C2 124.3(9) . . ? O2 C4 C3 125.6(9) . . ? O2 C4 C5 116.5(11) . . ? C3 C4 C5 117.8(10) . . ? C9 O4 Fe1 130.8(8) . . ? C14 O6 Fe1 128.3(7) . . ? C12 O5 Fe1 129.9(8) . . ? O5 C12 C13 123.9(8) . . ? O5 C12 C11 117.5(10) . . ? C13 C12 C11 118.3(8) . . ? C14 C13 C12 124.6(7) . . ? O6 C14 C13 125.0(9) . . ? O6 C14 C15 115.9(10) . . ? C13 C14 C15 119.2(9) . . ? C7 C8 C9 123.6(9) . . ? O3 C7 C8 125.3(9) . . ? O3 C7 C6 115.7(10) . . ? C8 C7 C6 119.0(10) . . ? O4 C9 C8 124.8(10) . . ? O4 C9 C10 118.3(10) . . ? C8 C9 C10 116.9(8) . . ? _refine_diff_density_max 0.225 _refine_diff_density_min -0.133 _refine_diff_density_rms 0.034 _shelx_res_file ; TITL scaled_a.res in Pbca scaled_a.res created by SHELXL-2018/3 at 19:25:53 on 04-Mar-2019 REM Old TITL REM SHELXT solution in Pbca: R1 0.316, Rweak 0.434, Alpha 0.101 REM 1.459 for 117 systematic absences, Orientation a'=b, b'=a, c'=-c REM Formula found by SHELXT: C20 O Cl CELL 0.019687 15.5200 13.4100 16.4900 90.000 90.000 90.000 ZERR 1.000 0.0030 0.0030 0.0030 0.030 0.030 0.030 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C 0.1361 0.3731 0.5482 3.2814 1.2266 13.0456 = 0.5971 41.0202 0 0 0 0 0.68 12.011 SFAC H 0.0367 0.5608 0.1269 3.7913 0.236 13.5557 = 0.129 37.7229 0 0 0 0 0.23 1.008 SFAC O 0.1433 0.3055 0.5103 2.2683 0.937 8.2625 = 0.3923 25.6645 0 0 0 0 0.68 15.999 SFAC Fe 0.5627 0.3859 1.9685 3.3103 2.4527 18.7003 = 2.175 71.6638 0 0 0 0 1.52 55.845 UNIT 120 168 48 8 ACTA L.S. 100 BOND LIST 6 FMAP 2 PLAN 20 TEMP 25 WGHT 0.100000 EXTI 719.453857 FVAR 2.05287 FE1 4 0.642609 0.732731 0.744815 11.00000 0.06926 0.06544 = 0.06313 0.00174 -0.00153 -0.00583 C1 1 0.859771 0.541354 0.791557 11.00000 0.11987 0.15772 = 0.15586 -0.00461 0.00607 0.01256 AFIX 137 H01A 2 0.842033 0.498055 0.748307 11.00000 -1.50000 H01B 2 0.855559 0.506527 0.842266 11.00000 -1.50000 H01C 2 0.918328 0.561796 0.782871 11.00000 -1.50000 AFIX 0 O1 3 0.738166 0.634741 0.750578 11.00000 0.08785 0.08453 = 0.10347 -0.02113 -0.00504 0.01356 O2 3 0.702689 0.804990 0.831659 11.00000 0.11261 0.07640 = 0.07343 -0.01928 -0.01325 -0.00433 C2 1 0.803111 0.630636 0.793458 11.00000 0.09243 0.05066 = 0.09762 -0.00756 -0.01019 0.00508 O3 3 0.576503 0.648344 0.821598 11.00000 0.09989 0.06422 = 0.08279 0.01555 0.00666 -0.00892 C3 1 0.823362 0.705288 0.849085 11.00000 0.10211 0.07878 = 0.13336 -0.00543 -0.04895 0.01442 AFIX 43 H3 2 0.873975 0.698525 0.878771 11.00000 -1.20000 AFIX 0 C4 1 0.773745 0.787810 0.862905 11.00000 0.09933 0.07806 = 0.07986 -0.02370 -0.02503 -0.00557 O4 3 0.541193 0.827490 0.750127 11.00000 0.07358 0.09523 = 0.10277 0.01999 0.00234 -0.00357 O6 3 0.702414 0.822697 0.667032 11.00000 0.08298 0.07995 = 0.07675 0.00741 0.00837 -0.01954 C6 1 0.470350 0.581365 0.906464 11.00000 0.15562 0.18926 = 0.12474 0.04951 0.04835 -0.05619 AFIX 137 H06A 2 0.420690 0.604674 0.935539 11.00000 -1.50000 H06B 2 0.514803 0.563600 0.944281 11.00000 -1.50000 H06C 2 0.454985 0.524009 0.874770 11.00000 -1.50000 AFIX 0 O5 3 0.592241 0.662606 0.648121 11.00000 0.10938 0.07536 = 0.07300 -0.00057 -0.00849 -0.02703 C5 1 0.807431 0.865608 0.922969 11.00000 0.20579 0.17611 = 0.15871 -0.07157 -0.07573 -0.05913 AFIX 137 H05A 2 0.867363 0.853544 0.933517 11.00000 -1.50000 H05B 2 0.775571 0.861004 0.972729 11.00000 -1.50000 H05C 2 0.800486 0.931072 0.900332 11.00000 -1.50000 AFIX 0 C10 1 0.415361 0.908379 0.782206 11.00000 0.08776 0.11843 = 0.16188 0.03174 0.00616 -0.00866 AFIX 137 H10A 2 0.423429 0.942618 0.731646 11.00000 -1.50000 H10B 2 0.426163 0.953466 0.826269 11.00000 -1.50000 H10C 2 0.357235 0.884239 0.785524 11.00000 -1.50000 AFIX 0 C11 1 0.549440 0.619567 0.519558 11.00000 0.17157 0.13250 = 0.09423 -0.03262 -0.03537 -0.02441 AFIX 137 H11A 2 0.493017 0.645283 0.508076 11.00000 -1.50000 H11B 2 0.544457 0.554182 0.542793 11.00000 -1.50000 H11C 2 0.582113 0.615847 0.470218 11.00000 -1.50000 AFIX 0 C12 1 0.593301 0.685804 0.576936 11.00000 0.09697 0.10850 = 0.06201 -0.00084 -0.02444 -0.02118 C13 1 0.640508 0.767297 0.545723 11.00000 0.14651 0.10336 = 0.06351 0.01268 0.00367 -0.00925 AFIX 43 H13 2 0.637338 0.779306 0.490258 11.00000 -1.20000 AFIX 0 C14 1 0.690977 0.830316 0.591733 11.00000 0.10142 0.07590 = 0.08157 0.02512 0.00693 -0.00977 C15 1 0.736573 0.912188 0.551868 11.00000 0.16082 0.12614 = 0.11581 0.05874 0.02384 -0.02392 AFIX 137 H15A 2 0.706637 0.930415 0.503127 11.00000 -1.50000 H15B 2 0.794049 0.891342 0.538620 11.00000 -1.50000 H15C 2 0.738966 0.968557 0.587685 11.00000 -1.50000 AFIX 0 C8 1 0.452048 0.742082 0.838008 11.00000 0.07217 0.10267 = 0.14571 -0.01246 0.03202 0.01636 AFIX 43 H8 2 0.398524 0.744611 0.863283 11.00000 -1.20000 AFIX 0 C7 1 0.502384 0.662041 0.851657 11.00000 0.09045 0.08197 = 0.07874 0.00639 0.02531 0.00481 C9 1 0.476185 0.822876 0.787132 11.00000 0.05723 0.05942 = 0.10520 0.00120 0.01230 -0.00375 HKLF 4 REM scaled_a.res in Pbca REM wR2 = 0.3941, GooF = S = 1.826, Restrained GooF = 1.826 for all data REM R1 = 0.1607 for 1466 Fo > 4sig(Fo) and 0.2014 for all 2152 data REM 206 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.225, deepest hole -0.133, 1-sigma level 0.034 Q1 1 0.9930 0.6193 0.8017 11.00000 0.05 0.12 Q2 1 0.3573 0.7246 0.8425 11.00000 0.05 0.12 Q3 1 0.9274 0.7415 0.8526 11.00000 0.05 0.11 Q4 1 0.5052 0.6196 0.7974 11.00000 0.05 0.11 Q5 1 0.3346 0.8548 0.7536 11.00000 0.05 0.11 Q6 1 0.7520 0.4569 0.7063 11.00000 0.05 0.09 Q7 1 0.5135 0.4799 0.8797 11.00000 0.05 0.09 Q8 1 0.7488 0.9013 0.4626 11.00000 0.05 0.09 Q9 1 0.4910 0.7349 0.4464 11.00000 0.05 0.09 Q10 1 0.8556 0.4651 0.8518 11.00000 0.05 0.09 Q11 1 0.4307 0.3942 0.8880 11.00000 0.05 0.08 Q12 1 0.7863 1.0601 0.6207 11.00000 0.05 0.08 Q13 1 0.7480 1.1006 0.6024 11.00000 0.05 0.08 Q14 1 0.4961 0.9541 0.8828 11.00000 0.05 0.08 Q15 1 0.9073 0.5433 0.7673 11.00000 0.05 0.08 Q16 1 0.7662 0.8861 1.0766 11.00000 0.05 0.08 Q17 1 0.8540 1.0526 0.8853 11.00000 0.05 0.08 Q18 1 0.5650 0.7758 0.6131 11.00000 0.05 0.08 Q19 1 0.5780 0.6081 0.3799 11.00000 0.05 0.08 Q20 1 0.6810 1.0210 0.5522 11.00000 0.05 0.08 ; _shelx_res_checksum 3886 _shelx_hkl_file ; 0 0 -4 107.75 28.37 0 0 4 3455.53 1053.88 0 0 4 109.92 28.88 0 0 -6 1152.37 351.66 0 0 -6 1400.96 302.53 0 0 6 1366.29 416.82 0 0 6 1569.97 338.58 0 0 -8 453.47 138.60 0 0 -8 621.69 137.15 0 0 8 675.26 206.28 0 0 8 705.21 154.59 0 0 -10 3466.95 1057.42 0 0 -10 4786.76 1030.24 0 0 10 3335.36 1017.24 0 0 10 4554.31 979.80 0 0 -12 450.71 138.13 0 0 -12 702.45 156.05 0 0 12 583.08 178.15 0 0 12 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6.38 4 -14 -4 -0.45 4.76 -4 14 -4 -2.70 7.63 5 -14 0 3.13 4.73 -5 14 0 3.71 7.55 -5 14 1 -2.08 5.91 5 -14 -1 1.93 5.06 -5 14 -1 -2.18 5.51 -5 14 2 13.00 8.68 5 -14 -2 8.84 6.74 -5 14 -2 8.33 6.99 -5 14 3 0.48 6.01 5 -14 3 0.48 4.23 5 -14 -3 1.12 5.13 -5 14 -3 1.31 4.65 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 54031