data_liudong _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 'C0.65 H9 Cr1.29 Mg0.09 O9.43 Zn1.62' _chemical_formula_weight 343.15 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 166 _space_group_name_H-M_alt 'R -3 m :H' _space_group_name_Hall '-R 3 2"' _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' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 3.1111(4) _cell_length_b 3.1111(4) _cell_length_c 22.682(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 190.12(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(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 2.997 _exptl_crystal_F_000 169 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.010 _exptl_absorpt_coefficient_mu 6.935 _shelx_estimated_absorpt_T_min 0.681 _shelx_estimated_absorpt_T_max 0.934 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 571 _diffrn_reflns_av_unetI/netI 0.0199 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 5.394 _diffrn_reflns_theta_max 32.838 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_point_group_measured_fraction_full 0.985 _reflns_number_total 120 _reflns_number_gt 119 _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 ? _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^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.027(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 120 _refine_ls_number_parameters 19 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0339 _refine_ls_R_factor_gt 0.0338 _refine_ls_wR_factor_ref 0.0812 _refine_ls_wR_factor_gt 0.0812 _refine_ls_goodness_of_fit_ref 1.209 _refine_ls_restrained_S_all 1.180 _refine_ls_shift/su_max 0.000 _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 Zn Zn 0.000000 0.000000 0.000000 0.0154(4) Uani 0.54198(11) 12 d S T P . . Cr Cr 0.000000 0.000000 0.000000 0.0154(4) Uani 0.4300(1) 12 d S T P . . Mg Mg 0.000000 0.000000 0.000000 0.0154(4) Uani 0.02800(11) 12 d S T P . . O1 O 0.000000 0.000000 0.37790(17) 0.0202(8) Uani 1 6 d S T P . . H1 H 0.000000 0.000000 0.411(4) 0.07(4) Uiso 1 6 d S . P . . C1 C 0.333333 0.666667 0.502(5) 0.07(3) Uiso 0.10750(11) 6 d S . P . . O2 O 0.108(3) 0.892(3) 0.5006(13) 0.044(4) Uiso 0.19080(11) 2 d S . P . . 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 Zn 0.0093(5) 0.0093(5) 0.0276(6) 0.000 0.000 0.0046(2) Cr 0.0093(5) 0.0093(5) 0.0276(6) 0.000 0.000 0.0046(2) Mg 0.0093(5) 0.0093(5) 0.0276(6) 0.000 0.000 0.0046(2) O1 0.0200(12) 0.0200(12) 0.0205(14) 0.000 0.000 0.0100(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 Zn O1 2.0611(19) 25_445 ? Zn O1 2.0611(19) 13_554 ? Zn O1 2.0611(19) 25 ? Zn O1 2.0611(19) 13_444 ? Zn O1 2.0611(19) 25_455 ? Zn O1 2.0611(19) 13_544 ? Zn Zn 3.1111(4) 1_445 ? Zn Zn 3.1111(4) 1_665 ? Zn Zn 3.1111(4) 1_455 ? Zn Zn 3.1111(4) 1_545 ? Zn Zn 3.1111(4) 1_655 ? Zn Zn 3.1111(4) 1_565 ? C1 O2 1.213(18) . ? C1 O2 1.213(19) 2_665 ? C1 O2 1.213(19) 3_565 ? C1 O2 1.588(7) 20_456 ? C1 O2 1.588(7) 21_666 ? C1 O2 1.588(7) 19_566 ? C1 O2 1.588(7) 19_676 ? C1 O2 1.588(6) 21_656 ? C1 O2 1.588(6) 20_556 ? C1 C1 1.799(15) 19_666 ? C1 C1 1.799(15) 19_566 ? C1 C1 1.799(15) 19_676 ? O2 O2 0.584(18) 20_456 ? O2 O2 0.584(19) 21_666 ? O2 O2 1.01(3) 3_465 ? O2 O2 1.01(3) 2_675 ? O2 O2 1.17(4) 19_576 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn O1 180.00(18) 25_445 13_554 ? O1 Zn O1 98.00(12) 25_445 25 ? O1 Zn O1 82.00(12) 13_554 25 ? O1 Zn O1 82.00(12) 25_445 13_444 ? O1 Zn O1 98.00(12) 13_554 13_444 ? O1 Zn O1 180.00(18) 25 13_444 ? O1 Zn O1 98.00(12) 25_445 25_455 ? O1 Zn O1 82.00(12) 13_554 25_455 ? O1 Zn O1 98.00(12) 25 25_455 ? O1 Zn O1 82.00(12) 13_444 25_455 ? O1 Zn O1 82.00(12) 25_445 13_544 ? O1 Zn O1 98.00(12) 13_554 13_544 ? O1 Zn O1 82.00(12) 25 13_544 ? O1 Zn O1 98.00(12) 13_444 13_544 ? O1 Zn O1 180.00(18) 25_455 13_544 ? O1 Zn Zn 41.00(6) 25_445 1_445 ? O1 Zn Zn 139.00(6) 13_554 1_445 ? O1 Zn Zn 139.00(6) 25 1_445 ? O1 Zn Zn 41.00(6) 13_444 1_445 ? O1 Zn Zn 90.0 25_455 1_445 ? O1 Zn Zn 90.0 13_544 1_445 ? O1 Zn Zn 139.00(6) 25_445 1_665 ? O1 Zn Zn 41.00(6) 13_554 1_665 ? O1 Zn Zn 41.00(6) 25 1_665 ? O1 Zn Zn 139.00(6) 13_444 1_665 ? O1 Zn Zn 90.0 25_455 1_665 ? O1 Zn Zn 90.0 13_544 1_665 ? Zn Zn Zn 180.0 1_445 1_665 ? O1 Zn Zn 90.0 25_445 1_455 ? O1 Zn Zn 90.0 13_554 1_455 ? O1 Zn Zn 139.00(6) 25 1_455 ? O1 Zn Zn 41.00(6) 13_444 1_455 ? O1 Zn Zn 41.00(6) 25_455 1_455 ? O1 Zn Zn 139.00(6) 13_544 1_455 ? Zn Zn Zn 60.0 1_445 1_455 ? Zn Zn Zn 120.0 1_665 1_455 ? O1 Zn Zn 41.00(6) 25_445 1_545 ? O1 Zn Zn 139.00(6) 13_554 1_545 ? O1 Zn Zn 90.000(1) 25 1_545 ? O1 Zn Zn 90.0 13_444 1_545 ? O1 Zn Zn 139.00(6) 25_455 1_545 ? O1 Zn Zn 41.00(6) 13_544 1_545 ? Zn Zn Zn 60.0 1_445 1_545 ? Zn Zn Zn 120.0 1_665 1_545 ? Zn Zn Zn 120.0 1_455 1_545 ? O1 Zn Zn 90.0 25_445 1_655 ? O1 Zn Zn 90.0 13_554 1_655 ? O1 Zn Zn 41.00(6) 25 1_655 ? O1 Zn Zn 139.00(6) 13_444 1_655 ? O1 Zn Zn 139.00(6) 25_455 1_655 ? O1 Zn Zn 41.00(6) 13_544 1_655 ? Zn Zn Zn 120.0 1_445 1_655 ? Zn Zn Zn 60.0 1_665 1_655 ? Zn Zn Zn 180.0 1_455 1_655 ? Zn Zn Zn 60.0 1_545 1_655 ? O1 Zn Zn 139.00(6) 25_445 1_565 ? O1 Zn Zn 41.00(6) 13_554 1_565 ? O1 Zn Zn 90.0 25 1_565 ? O1 Zn Zn 90.000(1) 13_444 1_565 ? O1 Zn Zn 41.00(6) 25_455 1_565 ? O1 Zn Zn 139.00(6) 13_544 1_565 ? Zn Zn Zn 120.0 1_445 1_565 ? Zn Zn Zn 60.0 1_665 1_565 ? Zn Zn Zn 60.0 1_455 1_565 ? Zn Zn Zn 180.0 1_545 1_565 ? Zn Zn Zn 120.0 1_655 1_565 ? Zn O1 Zn 98.00(12) 7_445 7 ? Zn O1 Zn 98.00(12) 7_445 7_455 ? Zn O1 Zn 98.00(12) 7 7_455 ? O2 C1 O2 119.9(7) . 2_665 ? O2 C1 O2 119.9(7) . 3_565 ? O2 C1 O2 119.9(7) 2_665 3_565 ? O2 C1 O2 18.6(7) . 20_456 ? O2 C1 O2 101.3(8) 2_665 20_456 ? O2 C1 O2 138.4(12) 3_565 20_456 ? O2 C1 O2 18.6(7) . 21_666 ? O2 C1 O2 138.4(12) 2_665 21_666 ? O2 C1 O2 101.3(8) 3_565 21_666 ? O2 C1 O2 37.1(13) 20_456 21_666 ? O2 C1 O2 101.3(8) . 19_566 ? O2 C1 O2 18.6(6) 2_665 19_566 ? O2 C1 O2 138.4(12) 3_565 19_566 ? O2 C1 O2 82.8(13) 20_456 19_566 ? O2 C1 O2 119.8(7) 21_666 19_566 ? O2 C1 O2 101.3(8) . 19_676 ? O2 C1 O2 138.4(12) 2_665 19_676 ? O2 C1 O2 18.6(6) 3_565 19_676 ? O2 C1 O2 119.8(7) 20_456 19_676 ? O2 C1 O2 82.8(14) 21_666 19_676 ? O2 C1 O2 157(2) 19_566 19_676 ? O2 C1 O2 138.4(12) . 21_656 ? O2 C1 O2 18.6(6) 2_665 21_656 ? O2 C1 O2 101.3(8) 3_565 21_656 ? O2 C1 O2 119.8(7) 20_456 21_656 ? O2 C1 O2 157(2) 21_666 21_656 ? O2 C1 O2 37.1(13) 19_566 21_656 ? O2 C1 O2 119.8(7) 19_676 21_656 ? O2 C1 O2 138.4(12) . 20_556 ? O2 C1 O2 101.3(8) 2_665 20_556 ? O2 C1 O2 18.6(6) 3_565 20_556 ? O2 C1 O2 157(2) 20_456 20_556 ? O2 C1 O2 119.8(7) 21_666 20_556 ? O2 C1 O2 119.8(7) 19_566 20_556 ? O2 C1 O2 37.1(13) 19_676 20_556 ? O2 C1 O2 82.8(13) 21_656 20_556 ? O2 C1 C1 175(10) . 19_666 ? O2 C1 C1 60.0(3) 2_665 19_666 ? O2 C1 C1 60.0(3) 3_565 19_666 ? O2 C1 C1 161(4) 20_456 19_666 ? O2 C1 C1 161(4) 21_666 19_666 ? O2 C1 C1 78.5(8) 19_566 19_666 ? O2 C1 C1 78.5(8) 19_676 19_666 ? O2 C1 C1 41.4(7) 21_656 19_666 ? O2 C1 C1 41.4(7) 20_556 19_666 ? O2 C1 C1 60.0(3) . 19_566 ? O2 C1 C1 60.0(3) 2_665 19_566 ? O2 C1 C1 175(10) 3_565 19_566 ? O2 C1 C1 41.4(7) 20_456 19_566 ? O2 C1 C1 78.5(8) 21_666 19_566 ? O2 C1 C1 41.4(6) 19_566 19_566 ? O2 C1 C1 161(4) 19_676 19_566 ? O2 C1 C1 78.5(8) 21_656 19_566 ? O2 C1 C1 161(4) 20_556 19_566 ? C1 C1 C1 119.7(16) 19_666 19_566 ? O2 C1 C1 60.0(3) . 19_676 ? O2 C1 C1 175(10) 2_665 19_676 ? O2 C1 C1 60.0(3) 3_565 19_676 ? O2 C1 C1 78.5(8) 20_456 19_676 ? O2 C1 C1 41.4(7) 21_666 19_676 ? O2 C1 C1 161(4) 19_566 19_676 ? O2 C1 C1 41.4(6) 19_676 19_676 ? O2 C1 C1 161(4) 21_656 19_676 ? O2 C1 C1 78.5(8) 20_556 19_676 ? C1 C1 C1 119.7(16) 19_666 19_676 ? C1 C1 C1 119.7(16) 19_566 19_676 ? O2 O2 O2 119.8(9) 20_456 21_666 ? O2 O2 O2 30.1(5) 20_456 3_465 ? O2 O2 O2 90.00(2) 21_666 3_465 ? O2 O2 O2 90.00(2) 20_456 2_675 ? O2 O2 O2 30.1(5) 21_666 2_675 ? O2 O2 O2 60.00(5) 3_465 2_675 ? O2 O2 O2 59.97(12) 20_456 19_576 ? O2 O2 O2 59.97(13) 21_666 19_576 ? O2 O2 O2 30.03(12) 3_465 19_576 ? O2 O2 O2 30.03(13) 2_675 19_576 ? O2 O2 C1 120.0(2) 20_456 . ? O2 O2 C1 120.0(3) 21_666 . ? O2 O2 C1 150.0(4) 3_465 . ? O2 O2 C1 150.0(4) 2_675 . ? O2 O2 C1 179(7) 19_576 . ? O2 O2 C1 41.4(7) 20_456 19_566 ? O2 O2 C1 161(2) 21_666 19_566 ? O2 O2 C1 71.4(7) 3_465 19_566 ? O2 O2 C1 131.4(6) 2_675 19_566 ? O2 O2 C1 101.4(7) 19_576 19_566 ? C1 O2 C1 78.7(8) . 19_566 ? O2 O2 C1 161(2) 20_456 19_676 ? O2 O2 C1 41.4(7) 21_666 19_676 ? O2 O2 C1 131.4(6) 3_465 19_676 ? O2 O2 C1 71.4(7) 2_675 19_676 ? O2 O2 C1 101.4(7) 19_576 19_676 ? C1 O2 C1 78.7(8) . 19_676 ? C1 O2 C1 157(2) 19_566 19_676 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1 O2 0.74(9) 3.32(6) 3.82(2) 127.9(13) . yes _refine_diff_density_max 0.956 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.207 _shelx_res_file ; TITL liudong in R-3m liudong.res created by SHELXL-2018/3 at 02:02:04 on 24-Jun-2020 CELL 0.71073 3.1111 3.1111 22.6816 90.000 90.000 120.000 ZERR 1.00 0.0004 0.0004 0.0029 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, -Z SYMM X-Y, -Y, -Z SYMM -X, -X+Y, -Z SFAC C O CR ZN H MG UNIT 0.645 9.435 1.29 1.625 9 0.085 L.S. 6 BOND FMAP 2 PLAN 20 HTAB O1 O2 SIZE 0.06 0.06 0.01 ACTA EXYZ ZN CR MG EADP ZN CR MG SUMP 0.542 0 1 2 SUMP 0.430 0 1 3 SUMP 0.028 0 1 4 SUMP 0.1075 0 1 5 SUMP 0.1908 0 1 6 WGHT 0.060700 EXTI 0.026773 FVAR 0.39427 0.54200 0.43000 0.02800 0.10750 0.19080 ZN 4 0.000000 0.000000 0.000000 20.08333 0.00927 0.00927 = 0.02759 0.00000 0.00000 0.00464 CR 3 0.000000 0.000000 0.000000 30.08333 0.00927 0.00927 = 0.02759 0.00000 0.00000 0.00464 MG 6 0.000000 0.000000 0.000000 40.08333 0.00927 0.00927 = 0.02759 0.00000 0.00000 0.00464 O1 2 0.000000 0.000000 0.377901 10.16667 0.02004 0.02004 = 0.02046 0.00000 0.00000 0.01002 H1 5 0.000000 0.000000 0.410692 10.16667 0.06821 C1 1 0.333333 0.666667 0.502278 50.16667 0.06630 O2 2 0.108330 0.891670 0.500580 60.50000 0.04423 HKLF 4 REM liudong in R-3m REM wR2 = 0.0812, GooF = S = 1.209, Restrained GooF = 1.180 for all data REM R1 = 0.0338 for 119 Fo > 4sig(Fo) and 0.0339 for all 120 data REM 19 parameters refined using 5 restraints END WGHT 0.0606 0.0000 REM Highest difference peak 0.956, deepest hole -0.646, 1-sigma level 0.207 Q1 1 0.0000 1.0000 0.5404 10.16667 0.05 0.96 Q2 1 0.0000 0.0000 0.0462 10.16667 0.05 0.90 Q3 1 0.3333 0.6667 0.4679 10.16667 0.05 0.51 Q4 1 0.0773 0.1546 0.3622 10.50000 0.05 0.48 Q5 1 0.3333 0.6667 0.5381 10.16667 0.05 0.45 Q6 1 0.0000 0.0000 0.3361 10.16667 0.05 0.42 Q7 1 0.4974 0.5026 0.5349 10.50000 0.05 0.33 Q8 1 -0.3793 -0.4078 0.3738 11.00000 0.05 0.30 Q9 1 0.3333 -0.3333 0.3843 10.16667 0.05 0.29 Q10 1 0.2387 -0.2387 0.3746 10.50000 0.05 0.26 Q11 1 -0.1914 -0.0957 0.3197 10.50000 0.05 0.17 Q12 1 -0.2449 -0.4898 0.4218 10.50000 0.05 0.16 Q13 1 0.3333 0.6667 0.4326 10.16667 0.05 0.14 Q14 1 0.0000 1.0000 0.5000 10.08333 0.05 0.11 Q15 1 -0.3237 -0.3747 0.4350 11.00000 0.05 0.05 ; _shelx_res_checksum 92417 _shelx_hkl_file ; 1 -2 0 886.27 17.36 1 1 0 884.09 16.47 -1 2 0 892.86 16.37 -1 2 0 913.09 17.59 -1 -1 0 874.06 17.68 0 3 0 203.43 6.51 2 2 0 115.99 4.85 -2 4 0 124.07 4.97 0 1 -1 134.09 3.72 -1 0 -1 139.69 3.09 0 1 -1 135.91 3.47 0 -1 1 133.10 3.63 -1 1 1 137.62 2.85 -1 1 1 135.33 3.06 1 0 1 137.20 3.06 -1 3 -1 108.14 4.41 -1 3 -1 108.52 4.74 2 1 1 110.44 3.94 -2 2 -1 169.71 3.86 2 0 -1 173.08 3.88 -2 2 -1 177.67 4.21 0 -2 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