data_stanevansite _audit_creation_method 'SHELXL-2019/2' _shelx_SHELXL_version_number '2019/2' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H10 Mg0.93 O8 Zn0.05' _chemical_formula_weight 212.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.1719 0.1771 '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' 'Zn' 'Zn' -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.4927(2) _cell_length_b 5.85470(10) _cell_length_c 12.4711(2) _cell_angle_alpha 90 _cell_angle_beta 91.1610(10) _cell_angle_gamma 90 _cell_volume 838.96(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5866 _cell_measurement_theta_min 3.8520 _cell_measurement_theta_max 77.3410 _exptl_crystal_description bladed _exptl_crystal_colour colorless _exptl_crystal_density_meas 1.69 _exptl_crystal_density_method floatation _exptl_crystal_density_diffrn 1.678 _exptl_crystal_F_000 443 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 2.198 _shelx_estimated_absorpt_T_min 0.917 _shelx_estimated_absorpt_T_max 0.957 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type Rigaku _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9218 _diffrn_reflns_av_unetI/netI 0.0579 _diffrn_reflns_av_R_equivalents 0.0598 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.847 _diffrn_reflns_theta_max 77.613 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 1775 _reflns_number_gt 1590 _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-2019/2 (Sheldrick, 2019)' _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^)+(0.0622P)^2^+0.1881P] 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 none _refine_ls_extinction_coef . _refine_ls_number_reflns 1775 _refine_ls_number_parameters 159 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.1006 _refine_ls_wR_factor_gt 0.0977 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Mg Mg 0.76035(4) 0.13673(7) 0.65983(3) 0.0239(2) Uani 0.962(3) 1 d . . P . . Zn Zn 0.76035(4) 0.13673(7) 0.65983(3) 0.0239(2) Uani 0.038(3) 1 d . . P . . C1 C 0.86674(16) -0.2496(3) 0.53963(13) 0.0322(4) Uani 1 1 d . . . . . C2 C 0.85959(13) -0.0454(3) 0.46590(12) 0.0275(3) Uani 1 1 d . . . . . C3 C 0.50157(13) 0.2035(3) 0.62271(12) 0.0265(3) Uani 1 1 d . . . . . C4 C 0.56060(13) 0.4342(2) 0.63015(11) 0.0236(3) Uani 1 1 d . . . . . O1 O 0.73021(11) 0.1015(2) 0.82262(10) 0.0356(3) Uani 1 1 d . . . . . O2 O 0.91104(10) 0.2965(2) 0.69929(11) 0.0376(3) Uani 1 1 d . . . . . O3 O 0.81871(11) -0.1958(2) 0.64098(9) 0.0348(3) Uani 1 1 d . . . . . O4 O 0.80820(10) 0.13092(18) 0.49911(8) 0.0322(3) Uani 1 1 d . . . . . O5 O 0.90522(11) -0.0636(2) 0.37644(9) 0.0398(3) Uani 1 1 d . . . . . O6 O 0.58692(10) 0.02965(19) 0.63228(9) 0.0329(3) Uani 1 1 d . . . . . O7 O 0.66901(9) 0.43738(18) 0.64479(9) 0.0329(3) Uani 1 1 d . . . . . O8 O 0.49786(9) 0.60824(17) 0.62242(9) 0.0292(3) Uani 1 1 d . . . . . H1A H 0.829(2) -0.374(4) 0.5100(19) 0.049(6) Uiso 1 1 d . . . . . H1B H 0.948(2) -0.301(4) 0.5472(17) 0.040(5) Uiso 1 1 d . . . . . H2A H 0.4455(19) 0.195(4) 0.6803(17) 0.041(5) Uiso 1 1 d . . . . . H2B H 0.4617(18) 0.191(3) 0.5551(17) 0.034(5) Uiso 1 1 d . . . . . H3 H 0.780(3) -0.312(6) 0.660(3) 0.090(11) Uiso 1 1 d . . . . . H4 H 0.553(2) -0.111(4) 0.6299(17) 0.040(5) Uiso 1 1 d . . . . . H5 H 0.976(3) 0.252(5) 0.678(2) 0.066(8) Uiso 1 1 d . . . . . H6 H 0.922(2) 0.369(4) 0.765(2) 0.048(6) Uiso 1 1 d . . . . . H7 H 0.658(2) 0.101(4) 0.841(2) 0.051(6) Uiso 1 1 d . . . . . H8 H 0.764(2) 0.181(5) 0.876(2) 0.062(7) Uiso 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 Mg 0.0255(3) 0.0192(3) 0.0274(3) -0.00133(16) 0.00684(18) 0.00159(16) Zn 0.0255(3) 0.0192(3) 0.0274(3) -0.00133(16) 0.00684(18) 0.00159(16) C1 0.0399(9) 0.0237(7) 0.0334(8) -0.0026(6) 0.0119(6) 0.0025(6) C2 0.0259(7) 0.0295(8) 0.0274(7) 0.0001(6) 0.0055(5) 0.0002(6) C3 0.0300(8) 0.0230(7) 0.0265(7) 0.0011(5) 0.0024(6) -0.0011(6) C4 0.0291(7) 0.0206(7) 0.0214(6) 0.0009(5) 0.0070(5) 0.0002(5) O1 0.0314(6) 0.0445(7) 0.0313(6) -0.0035(5) 0.0072(5) -0.0061(5) O2 0.0275(6) 0.0413(7) 0.0444(7) -0.0129(5) 0.0066(5) -0.0015(5) O3 0.0502(7) 0.0224(5) 0.0326(6) 0.0017(4) 0.0163(5) 0.0026(5) O4 0.0391(6) 0.0289(6) 0.0290(6) 0.0032(4) 0.0078(4) 0.0082(4) O5 0.0450(7) 0.0440(7) 0.0310(6) 0.0035(5) 0.0150(5) 0.0099(5) O6 0.0320(6) 0.0197(5) 0.0471(7) -0.0028(4) 0.0020(5) -0.0020(4) O7 0.0270(6) 0.0214(5) 0.0506(7) -0.0003(5) 0.0068(5) 0.0006(4) O8 0.0303(6) 0.0221(5) 0.0355(6) 0.0011(4) 0.0059(4) 0.0029(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg O2 2.0204(13) . ? Mg O7 2.0561(11) . ? Mg O3 2.0741(12) . ? Mg O1 2.0767(12) . ? Mg O4 2.0894(11) . ? Mg O6 2.1110(12) . ? C1 O3 1.4247(18) . ? C1 C2 1.509(2) . ? C1 H1A 0.92(2) . ? C1 H1B 0.98(2) . ? C2 O5 1.2469(18) . ? C2 O4 1.2634(18) . ? C3 O6 1.4168(19) . ? C3 C4 1.514(2) . ? C3 H2A 0.98(2) . ? C3 H2B 0.95(2) . ? C4 O8 1.2510(18) . ? C4 O7 1.2556(18) . ? O1 H7 0.86(3) . ? O1 H8 0.90(3) . ? O2 H5 0.84(3) . ? O2 H6 0.92(3) . ? O3 H3 0.85(4) . ? O6 H4 0.91(2) . ? 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 Mg O7 93.40(5) . . ? O2 Mg O3 100.65(6) . . ? O7 Mg O3 163.52(5) . . ? O2 Mg O1 88.11(5) . . ? O7 Mg O1 94.54(5) . . ? O3 Mg O1 94.49(5) . . ? O2 Mg O4 90.01(5) . . ? O7 Mg O4 94.03(5) . . ? O3 Mg O4 77.53(4) . . ? O1 Mg O4 171.32(5) . . ? O2 Mg O6 168.24(5) . . ? O7 Mg O6 76.16(5) . . ? O3 Mg O6 90.53(5) . . ? O1 Mg O6 87.36(5) . . ? O4 Mg O6 96.02(5) . . ? O3 C1 C2 110.36(12) . . ? O3 C1 H1A 109.9(14) . . ? C2 C1 H1A 111.2(14) . . ? O3 C1 H1B 111.5(12) . . ? C2 C1 H1B 109.8(13) . . ? H1A C1 H1B 103.9(19) . . ? O5 C2 O4 124.82(14) . . ? O5 C2 C1 117.30(13) . . ? O4 C2 C1 117.88(12) . . ? O6 C3 C4 109.09(12) . . ? O6 C3 H2A 111.5(13) . . ? C4 C3 H2A 107.6(13) . . ? O6 C3 H2B 109.7(12) . . ? C4 C3 H2B 109.3(12) . . ? H2A C3 H2B 109.5(18) . . ? O8 C4 O7 124.60(13) . . ? O8 C4 C3 117.73(13) . . ? O7 C4 C3 117.67(13) . . ? Mg O1 H7 116.3(17) . . ? Mg O1 H8 126.6(17) . . ? H7 O1 H8 102(2) . . ? Mg O2 H5 123(2) . . ? Mg O2 H6 122.0(15) . . ? H5 O2 H6 108(2) . . ? C1 O3 Mg 116.11(9) . . ? C1 O3 H3 106(2) . . ? Mg O3 H3 123(2) . . ? C2 O4 Mg 117.50(9) . . ? C3 O6 Mg 116.76(9) . . ? C3 O6 H4 110.7(14) . . ? Mg O6 H4 132.4(14) . . ? C4 O7 Mg 120.25(9) . . ? 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 C3 H2A O8 0.98(2) 2.58(2) 3.2270(17) 123.7(16) 2_646 yes C3 H2B O8 0.95(2) 2.56(2) 3.2498(18) 129.5(15) 3_666 yes O3 H3 O7 0.85(4) 1.95(4) 2.7528(17) 157(3) 1_545 yes O6 H4 O8 0.91(2) 1.77(2) 2.6730(16) 176(2) 1_545 yes O2 H5 O5 0.84(3) 1.89(3) 2.7003(17) 161(3) 3_756 yes O2 H6 O5 0.92(3) 1.82(3) 2.7086(17) 162(2) 4_566 yes O1 H7 O8 0.86(3) 1.86(3) 2.7230(17) 178(2) 2_646 yes O1 H8 O4 0.90(3) 1.95(3) 2.8323(17) 169(3) 4_566 yes _refine_diff_density_max 0.227 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.065 _shelx_res_file ; TITL Stan in P2(1)/c stan.res created by SHELXL-2019/2 at 02:23:22 on 07-Aug-2023 CELL 1.54184 11.4927 5.8547 12.4711 90 91.161 90 ZERR 4 0.0002 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C O Mg H Zn UNIT 16 32 3.72 40 0.2 L.S. 8 PLAN 10 fmap 2 BOND $H HTAB EQIV $1 -x+1, y-1/2, -z+3/2 HTAB C3 O8_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C3 O8_$2 EQIV $3 x, y-1, z HTAB O3 O7_$3 HTAB O6 O8_$3 EQIV $4 -x+2, -y, -z+1 HTAB O2 O5_$4 EQIV $5 x, -y+1/2, z+1/2 HTAB O2 O5_$5 HTAB O1 O8_$1 HTAB O1 O4_$5 ACTA SIZE 0.04 0.02 0.02 EXYZ MG ZN EADP MG ZN WGHT 0.062200 0.188100 FVAR 0.76140 0.96210 MG 3 0.760353 0.136732 0.659832 21.00000 0.02548 0.01922 = 0.02736 -0.00133 0.00684 0.00159 ZN 5 0.760353 0.136732 0.659832 -21.00000 0.02548 0.01922 = 0.02736 -0.00133 0.00684 0.00159 C1 1 0.866737 -0.249627 0.539627 11.00000 0.03992 0.02369 = 0.03344 -0.00257 0.01189 0.00248 C2 1 0.859587 -0.045420 0.465899 11.00000 0.02587 0.02949 = 0.02737 0.00010 0.00550 0.00019 C3 1 0.501570 0.203463 0.622707 11.00000 0.02996 0.02304 = 0.02652 0.00109 0.00245 -0.00106 C4 1 0.560604 0.434187 0.630153 11.00000 0.02908 0.02058 = 0.02141 0.00090 0.00705 0.00023 O1 2 0.730211 0.101522 0.822621 11.00000 0.03140 0.04454 = 0.03126 -0.00346 0.00722 -0.00612 O2 2 0.911039 0.296530 0.699289 11.00000 0.02753 0.04125 = 0.04436 -0.01288 0.00660 -0.00146 O3 2 0.818707 -0.195809 0.640980 11.00000 0.05016 0.02241 = 0.03259 0.00166 0.01631 0.00264 O4 2 0.808195 0.130920 0.499112 11.00000 0.03910 0.02887 = 0.02895 0.00318 0.00782 0.00818 O5 2 0.905222 -0.063601 0.376441 11.00000 0.04499 0.04405 = 0.03101 0.00346 0.01496 0.00993 O6 2 0.586920 0.029651 0.632277 11.00000 0.03198 0.01970 = 0.04706 -0.00283 0.00196 -0.00201 O7 2 0.669007 0.437377 0.644789 11.00000 0.02697 0.02137 = 0.05056 -0.00030 0.00683 0.00064 O8 2 0.497860 0.608245 0.622419 11.00000 0.03028 0.02215 = 0.03549 0.00111 0.00592 0.00286 H1A 4 0.828590 -0.374051 0.509953 11.00000 0.04851 H1B 4 0.948059 -0.300799 0.547186 11.00000 0.03999 H2A 4 0.445545 0.194822 0.680292 11.00000 0.04060 H2B 4 0.461685 0.190742 0.555146 11.00000 0.03369 H3 4 0.780108 -0.311558 0.659799 11.00000 0.09047 H4 4 0.553256 -0.110712 0.629864 11.00000 0.03995 H5 4 0.976119 0.252450 0.678485 11.00000 0.06645 H6 4 0.922313 0.368748 0.764639 11.00000 0.04844 H7 4 0.658277 0.101235 0.841206 11.00000 0.05063 H8 4 0.764183 0.181315 0.876037 11.00000 0.06161 HKLF 4 REM Stan in P2(1)/c REM wR2 = 0.1006, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0353 for 1590 Fo > 4sig(Fo) and 0.0423 for all 1775 data REM 159 parameters refined using 0 restraints END WGHT 0.0630 0.1795 REM Instructions for potential hydrogen bonds HTAB C3 O8_$1 HTAB C3 O8_$2 HTAB O3 O7_$3 HTAB O6 O8_$3 HTAB O2 O5_$4 HTAB O2 O5_$5 HTAB O1 O8_$1 HTAB O1 O4_$5 REM Highest difference peak 0.227, deepest hole -0.295, 1-sigma level 0.065 Q1 1 0.5259 0.3240 0.6266 11.00000 0.05 0.23 Q2 1 0.8539 0.1592 0.6631 11.00000 0.05 0.21 Q3 1 0.8625 -0.1410 0.5078 11.00000 0.05 0.21 Q4 1 0.4030 0.2622 0.6406 11.00000 0.05 0.20 Q5 1 0.3818 -0.0613 0.6248 11.00000 0.05 0.20 Q6 1 0.9857 -0.2292 0.5859 11.00000 0.05 0.19 Q7 1 0.3554 -0.0334 0.6710 11.00000 0.05 0.19 Q8 1 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179.04 12.12 -2 4 -3 160.27 12.92 2 4 4 2.06 1.86 2 4 4 0.37 1.89 -2 4 -4 0.65 1.87 2 4 4 1.08 1.85 2 4 4 2.74 0.96 2 4 4 6.24 3.15 -2 4 -4 1.21 1.28 -2 4 -4 0.33 1.68 2 -4 4 -0.51 1.75 -2 4 -4 0.98 1.81 2 4 5 30.63 4.14 2 4 5 34.77 4.34 -2 4 -5 43.22 4.40 2 4 5 39.68 4.43 2 4 5 34.50 3.15 -2 4 -5 49.33 4.57 -2 4 -5 46.14 4.48 -2 4 -6 887.92 52.38 -2 4 -6 760.06 51.40 2 4 6 761.80 50.93 2 -4 6 758.33 52.94 2 4 6 735.48 52.06 2 4 6 730.21 51.99 -2 4 -6 810.61 52.20 -2 4 -7 -1.13 2.14 -2 4 -7 -1.14 2.11 2 -4 7 -0.56 1.79 2 4 7 2.81 2.06 -2 4 -7 2.91 2.20 -2 4 -7 -0.71 1.42 2 4 7 -0.78 2.16 2 4 7 0.44 0.96 2 4 8 46.32 4.77 2 4 8 46.51 4.37 -2 4 -8 43.88 4.63 -2 4 -8 35.53 4.20 -2 4 -8 38.31 3.77 2 4 8 34.77 3.26 2 -4 8 34.67 4.75 -2 4 -8 43.35 4.61 -2 4 -9 2.00 1.95 -2 4 -9 0.44 1.32 -2 4 -9 1.68 2.08 -2 4 -9 -0.34 1.98 2 4 9 2.84 1.04 2 4 9 -0.65 2.01 2 4 9 1.92 1.66 2 4 10 5.15 1.51 -2 4 -10 3.61 1.80 -2 4 -10 4.20 1.87 -2 4 -10 4.15 1.99 2 4 10 7.32 1.19 2 4 10 10.15 2.22 2 4 11 4.46 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53.83 4.45 -2 5 -9 49.43 4.60 -2 5 -10 20.72 2.26 2 5 10 20.33 2.01 2 -5 11 15.33 1.37 -2 5 -11 15.34 1.46 -2 6 9 5.02 0.81 -2 6 8 23.95 2.44 -2 6 8 31.82 2.64 2 6 -8 24.76 2.55 2 6 -7 0.62 1.97 -2 6 7 1.42 1.32 2 6 -7 2.94 1.53 -2 6 7 2.59 1.03 -2 6 7 -0.91 1.23 -2 6 6 19.67 2.66 -2 6 6 22.98 2.92 2 6 -6 26.08 3.12 2 6 -6 19.85 3.57 -2 6 6 25.84 2.75 2 6 -5 281.92 18.77 -2 6 5 252.45 18.36 -2 6 5 262.51 18.56 -2 6 4 79.89 7.37 2 6 -4 81.25 8.11 2 6 -4 98.34 7.51 2 -6 -4 87.30 6.30 -2 6 4 94.82 7.46 -2 6 4 89.23 7.38 -2 6 3 29.20 3.76 -2 6 3 34.05 3.95 2 6 -3 31.61 3.85 -2 6 3 27.54 3.67 2 6 -3 24.94 4.44 -2 6 2 19.95 3.34 -2 6 2 24.20 3.32 2 6 -2 27.88 4.82 -2 6 2 21.77 3.39 2 6 -2 20.02 3.29 -2 6 1 7.47 1.77 -2 6 1 6.94 2.28 2 6 -1 7.13 3.61 2 6 -1 10.30 2.70 2 6 -1 6.88 1.96 2 6 0 25.34 3.28 -2 6 0 31.43 3.22 2 6 0 30.99 3.68 -2 6 0 25.11 3.82 2 6 0 39.49 5.11 -2 6 0 26.53 3.69 2 6 0 28.49 3.50 2 6 1 489.40 33.47 -2 6 -1 460.80 33.69 -2 6 -1 513.41 34.10 -2 6 -1 462.81 33.11 2 6 1 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11 1 -6 5.68 1.87 11 -1 -6 4.36 1.54 11 1 -6 7.97 2.10 11 1 -6 3.75 1.18 11 -1 -6 6.54 1.32 11 1 -5 81.98 6.17 11 1 -5 75.74 6.11 11 -1 -5 80.59 6.13 11 -1 -5 91.33 7.18 11 1 -4 175.59 12.80 11 1 -4 176.11 13.12 -11 1 4 214.90 13.74 11 1 -4 172.39 13.27 11 1 -4 179.71 12.76 11 -1 -4 178.85 12.75 11 1 -4 189.69 13.63 11 -1 -4 187.47 13.64 11 1 -3 10.75 2.75 11 1 -3 11.24 2.01 11 1 -3 7.27 2.02 -11 1 3 7.69 2.41 11 1 -2 0.32 2.04 11 1 -2 -0.91 1.58 11 -1 -2 3.27 1.27 11 1 -2 1.74 1.57 11 1 -2 0.41 1.34 -11 1 2 1.78 2.02 11 1 -1 -0.30 1.90 11 -1 -1 1.54 1.84 11 1 -1 -0.48 1.70 11 -1 -1 0.77 1.31 11 1 -1 1.43 1.44 -11 1 1 -0.34 2.07 11 -1 0 60.31 6.07 11 1 0 66.58 5.97 11 -1 0 69.81 5.81 11 1 0 86.54 6.00 -11 1 0 90.54 6.65 11 1 0 67.72 6.13 11 -1 1 23.32 3.01 11 1 1 19.65 2.82 11 -1 1 16.84 2.61 11 1 1 25.77 2.71 -11 1 -1 24.30 3.08 11 -1 2 126.98 9.39 11 1 2 112.55 9.34 11 -1 2 111.11 9.19 11 1 2 128.13 9.13 -11 1 -2 145.73 9.68 11 -1 3 33.91 3.89 11 -1 3 37.93 4.03 11 1 3 39.63 3.71 11 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4.71 11 2 -2 41.34 4.03 11 2 -1 67.43 5.69 -11 2 1 82.40 6.50 -11 2 0 22.05 3.09 11 -2 1 89.64 7.15 11 2 1 79.81 6.78 11 2 1 89.97 6.75 -11 2 -1 88.39 7.13 11 -2 2 5.48 1.83 11 2 2 4.39 1.67 11 -2 2 5.07 1.42 11 2 2 4.63 1.49 -11 2 -2 3.74 1.68 11 -2 3 119.66 8.76 11 2 3 115.76 8.73 11 -2 3 109.97 8.48 11 2 3 120.14 8.62 -11 2 -3 117.48 8.80 11 -2 4 -0.20 1.34 11 2 4 0.80 1.40 11 -2 4 1.10 1.29 11 2 4 0.70 1.24 -11 2 -4 0.21 1.29 11 2 5 27.85 2.94 11 2 5 28.47 2.83 -11 2 -5 31.34 3.01 11 2 5 31.72 2.92 11 2 6 4.25 1.32 11 2 6 1.11 0.97 -11 2 -6 2.53 1.20 -11 -2 -6 2.23 1.22 11 2 7 0.68 0.90 -11 2 -7 0.28 0.93 -11 2 -8 1.25 0.97 11 2 8 1.20 0.66 -11 2 -9 53.98 4.23 -11 2 -9 61.31 4.14 -11 3 7 40.92 3.53 11 3 -7 32.21 2.85 11 3 -6 296.27 18.27 -11 3 6 312.43 19.17 11 3 -6 247.04 18.33 11 -3 -6 251.35 18.37 11 -3 -5 62.44 5.05 11 3 -5 68.87 5.37 11 -3 -5 73.66 5.58 -11 3 4 202.84 14.26 11 3 -4 181.50 13.55 11 -3 -4 213.03 13.98 11 3 -3 106.76 7.84 -11 3 3 106.39 8.41 11 -3 -3 110.54 8.32 11 -3 -2 6.43 1.96 11 3 -2 9.24 1.58 -11 3 2 6.57 1.97 11 -3 -1 63.60 5.37 11 3 -1 63.98 4.92 -11 3 1 56.13 5.21 11 3 -1 59.52 4.79 11 -3 0 52.48 4.82 11 3 0 55.46 4.51 11 3 0 56.68 4.47 -11 3 0 54.21 4.83 11 3 1 11.01 1.68 11 3 1 10.09 1.67 -11 3 -1 9.17 1.98 11 -3 2 53.38 4.68 11 3 2 52.92 4.39 11 3 2 60.10 4.43 -11 3 -2 48.63 4.61 11 -3 3 46.52 3.99 -11 3 -3 39.65 3.84 11 -3 4 18.43 2.26 -11 3 -4 18.95 2.12 -11 3 -5 6.23 1.34 -11 3 -6 28.33 2.72 11 3 6 34.03 2.64 -11 3 -6 30.32 2.72 -11 3 -7 1.27 0.82 11 3 7 -0.16 0.64 -11 3 -7 0.19 0.66 -11 4 5 52.16 4.21 11 -4 -4 4.42 1.02 -11 4 4 5.99 1.42 -11 4 3 14.65 2.08 11 -4 -3 18.76 2.01 -11 4 2 124.62 9.57 11 -4 -2 141.58 9.55 11 -4 -1 135.53 9.71 11 -4 0 1.86 1.40 11 -4 1 16.96 1.98 -11 4 -1 11.36 1.91 11 -4 2 -1.06 1.16 -11 4 -2 -0.79 1.06 -11 4 -3 5.88 1.30 11 -4 4 55.00 4.02 -11 4 -4 48.75 3.95 11 -4 5 36.34 2.80 12 0 -8 126.44 8.93 12 0 -8 134.09 9.11 12 0 -7 -0.14 1.04 12 0 -7 -0.87 1.29 12 0 -6 60.60 4.67 12 0 -6 49.85 4.74 12 0 -5 -0.41 0.78 12 0 -5 0.40 1.53 12 0 -4 732.67 49.60 12 0 -4 765.65 50.12 12 0 -4 785.26 50.51 12 0 -3 -0.29 1.94 12 0 -3 0.16 1.12 12 0 -2 31.18 3.47 12 0 -2 26.35 2.78 12 0 -1 0.56 1.80 12 0 -1 0.39 1.40 12 0 0 504.45 33.84 12 0 0 502.93 34.11 12 0 1 1.95 1.54 12 0 1 -0.80 1.03 12 0 2 223.10 17.50 12 0 2 267.31 17.26 -12 0 -2 263.42 17.47 12 0 3 1.93 1.75 12 0 3 0.93 0.96 -12 0 -3 0.18 1.13 12 0 4 122.06 9.38 12 0 4 125.64 8.91 -12 0 -4 138.02 9.28 12 0 5 -1.31 1.52 -12 0 -5 -0.15 0.99 12 0 6 55.69 4.19 -12 0 -6 61.99 4.04 12 0 7 -0.67 1.08 -12 0 -7 -0.53 0.76 -12 0 -8 3.78 0.70 12 1 -8 0.70 0.84 12 -1 -8 1.04 0.53 12 1 -8 1.61 0.98 12 -1 -8 -0.10 0.83 12 1 -7 3.86 0.79 12 -1 -7 4.75 1.09 12 1 -7 6.13 1.35 12 -1 -7 3.15 1.24 12 -1 -6 0.91 1.63 12 1 -6 1.86 0.85 12 -1 -6 0.74 1.07 12 1 -5 90.97 6.57 12 -1 -5 93.03 6.91 12 1 -5 88.81 7.01 12 -1 -5 88.45 7.30 12 -1 -4 13.82 2.65 12 1 -4 16.37 1.91 12 1 -4 14.39 2.21 12 1 -4 12.28 2.23 12 1 -3 3.44 1.35 12 1 -3 4.71 1.62 12 1 -3 3.50 1.68 12 -1 -2 160.73 11.61 12 1 -2 166.84 11.99 12 1 -2 168.96 12.06 -12 1 2 209.78 12.72 12 1 -2 160.32 12.11 12 1 -2 165.43 12.32 12 -1 -2 171.44 12.49 12 -1 -1 23.86 2.97 12 1 -1 16.44 2.37 12 -1 -1 15.46 1.96 12 1 -1 14.86 2.22 12 1 -1 19.25 2.26 -12 1 1 19.22 2.88 12 -1 0 -0.53 1.75 12 1 0 1.05 1.52 12 -1 0 -0.68 1.17 12 1 0 1.16 1.33 12 1 0 0.71 1.29 -12 1 0 0.28 1.55 12 -1 1 11.03 2.18 12 1 1 12.08 2.07 12 -1 1 9.50 1.83 12 1 1 14.28 1.89 -12 1 -1 16.80 2.45 12 -1 2 15.61 2.46 12 1 2 23.26 2.72 12 -1 2 17.66 2.38 12 1 2 26.18 2.45 -12 1 -2 21.19 2.75 12 1 3 37.48 3.81 12 -1 3 37.18 3.71 12 1 3 44.06 3.57 -12 1 -3 47.96 4.02 12 -1 4 142.84 11.12 12 1 4 158.64 10.96 -12 1 -4 175.35 11.37 12 -1 5 13.62 2.04 12 1 5 17.61 1.79 -12 1 -5 19.43 2.13 12 1 6 2.17 1.14 12 -1 6 2.60 1.21 12 1 6 1.68 0.75 -12 1 -6 2.14 1.04 -12 1 -6 1.20 0.94 -12 -1 -6 -0.14 0.95 12 1 7 33.51 2.62 12 -1 7 28.74 2.58 12 1 7 26.42 2.20 -12 1 -7 35.03 2.65 12 -1 8 14.90 1.40 -12 1 -8 12.22 1.30 12 2 -8 -0.58 0.55 12 -2 -7 29.48 2.56 12 -2 -6 7.90 1.57 12 2 -6 8.34 1.17 12 2 -6 7.56 1.33 12 -2 -6 6.27 1.08 12 2 -6 7.69 1.40 12 2 -5 48.59 3.64 12 2 -5 40.29 3.62 -12 2 5 50.10 4.39 12 -2 -5 41.18 3.64 12 2 -5 43.64 3.80 12 -2 -5 51.22 4.23 12 2 -4 72.68 5.41 12 2 -4 65.35 5.37 12 2 -4 67.01 5.52 12 -2 -4 71.95 5.93 12 2 -3 497.90 33.16 12 2 -3 454.65 33.07 -12 2 3 583.50 34.15 12 -2 -3 512.59 33.70 12 -2 -2 10.05 2.32 12 2 -2 9.58 1.77 -12 2 2 12.50 2.48 12 2 -1 2.80 1.33 -12 2 1 9.01 2.38 12 -2 0 3.17 1.84 12 2 0 3.39 1.40 -12 2 0 3.42 1.73 12 -2 1 91.12 7.79 12 2 1 106.53 7.59 -12 2 -1 113.38 8.09 12 -2 2 1.46 1.37 12 2 2 2.72 1.38 12 2 2 0.45 1.09 -12 2 -2 2.42 1.50 12 -2 3 94.58 6.95 12 2 3 94.16 6.85 12 -2 3 78.04 6.52 12 2 3 103.74 6.80 -12 2 -3 98.71 7.08 -12 2 -4 0.56 0.98 12 2 4 0.14 1.04 12 -2 4 -0.11 0.88 12 2 4 0.25 0.96 -12 2 -4 0.53 1.15 -12 2 -5 46.80 3.80 12 2 5 50.88 3.76 12 -2 5 38.71 3.54 12 2 5 50.01 3.67 -12 2 -5 51.03 3.92 -12 2 -6 3.30 0.98 12 -2 6 3.25 0.81 12 2 6 4.55 0.87 -12 2 -6 4.19 1.06 -12 2 -7 0.95 0.62 12 2 7 0.56 0.44 -12 2 -7 0.36 0.62 12 -3 -5 0.59 0.90 12 3 -5 0.23 0.67 -12 3 5 0.17 1.28 12 -3 -4 3.93 1.38 12 -3 -4 4.38 0.89 -12 3 4 5.18 1.70 12 -3 -3 10.10 1.80 -12 3 3 9.55 1.87 12 -3 -2 17.76 2.27 12 3 -2 13.43 1.66 -12 3 2 15.79 2.22 12 -3 -1 11.56 1.98 12 3 -1 12.70 1.57 -12 3 1 10.83 1.94 12 -3 0 1.53 1.43 12 3 0 2.00 0.96 12 3 0 3.85 1.05 -12 3 0 -0.40 1.39 12 3 1 2.04 0.98 12 3 1 1.95 0.98 -12 3 -1 0.75 1.27 12 -3 2 0.33 1.21 12 3 2 0.99 0.91 -12 3 -2 0.17 1.12 12 -3 3 2.42 1.11 -12 3 -3 2.94 1.09 -12 3 -4 22.38 2.24 12 3 5 0.51 0.60 12 3 6 20.05 1.58 -12 4 2 21.72 2.06 12 -4 -1 3.29 0.88 -12 4 1 5.81 1.08 12 -4 0 14.67 1.62 12 -4 1 -0.59 0.70 -12 4 -2 16.42 1.61 13 0 -7 -0.43 0.57 13 0 -7 0.09 0.57 13 0 -6 3.54 0.98 13 0 -6 2.99 1.10 13 0 -5 -1.34 1.14 13 0 -4 168.07 11.52 13 0 -4 181.31 12.12 13 0 -3 -0.64 1.53 13 0 -3 -0.20 0.78 13 0 -3 1.44 1.28 13 0 -2 131.87 8.91 13 0 -2 134.92 9.23 13 0 -2 115.62 9.14 13 0 -2 124.14 9.38 13 0 -1 -0.41 1.06 13 0 -1 -0.17 1.29 13 0 0 37.34 3.28 13 0 1 -1.06 1.25 13 0 2 26.83 2.62 13 0 3 -1.16 1.10 13 0 4 7.14 1.34 13 0 5 -1.48 0.93 13 0 6 -0.53 0.76 13 -1 -6 31.51 2.42 13 1 -6 28.12 2.50 13 -1 -6 27.22 2.59 13 -1 -5 0.18 1.37 13 1 -5 1.82 0.66 13 1 -5 3.51 1.07 13 -1 -5 3.58 1.05 13 1 -5 3.91 1.15 13 -1 -5 3.16 1.34 13 1 -4 22.87 2.09 13 1 -4 26.84 2.36 13 -1 -4 26.11 2.44 13 1 -4 18.90 2.29 13 1 -3 95.65 6.90 13 1 -3 93.46 7.00 13 -1 -3 102.14 7.20 13 1 -2 27.99 2.57 13 1 -2 28.17 2.65 13 -1 -2 29.31 3.12 13 -1 -1 -1.06 1.53 13 1 -1 1.30 1.18 13 -1 0 57.96 4.46 13 1 0 61.42 4.77 -13 1 0 60.65 4.87 13 -1 0 62.87 5.03 13 1 1 33.55 3.02 13 -1 1 28.22 2.69 -13 1 -1 38.80 3.20 13 1 2 46.08 4.03 13 -1 2 46.54 3.85 13 1 2 57.66 3.94 -13 1 -2 49.10 4.11 13 1 3 11.86 1.59 13 -1 3 8.65 1.32 13 1 3 12.01 1.35 -13 1 -3 10.15 1.59 13 -1 4 32.40 2.63 13 1 4 27.05 2.43 -13 1 -4 35.39 2.80 13 -1 5 0.88 0.71 13 1 5 0.61 0.48 -13 1 -5 -0.10 0.76 13 1 6 2.85 0.73 13 -1 6 2.17 0.60 13 -2 -5 0.24 0.90 13 2 -5 0.69 0.56 13 -2 -5 0.33 0.52 13 -2 -4 11.22 1.71 13 2 -4 9.59 1.21 13 -2 -4 10.26 1.32 13 -2 -3 -0.18 1.31 13 2 -3 0.89 0.84 13 -2 -3 2.27 1.10 -13 2 3 -0.15 1.11 13 2 -2 17.37 1.81 -13 2 2 17.33 2.30 13 -2 -1 2.76 1.41 13 2 -1 2.68 0.98 -13 2 1 0.38 1.35 13 -2 0 2.63 1.38 -13 2 0 4.85 1.46 13 -2 1 7.41 1.49 13 2 1 5.79 1.14 -13 2 -1 5.92 1.48 13 2 2 5.26 1.19 13 2 2 8.48 1.18 -13 2 -2 5.48 1.38 13 2 3 0.19 0.73 13 2 3 -0.18 0.68 -13 2 -3 -0.14 0.91 13 2 4 18.76 1.79 -13 2 -4 17.83 1.98 13 2 5 1.64 0.48 -13 2 -5 2.52 0.70 13 -3 -3 35.36 2.82 13 -3 -2 9.22 1.37 13 3 -2 8.83 0.96 -13 3 2 11.16 1.40 13 -3 -1 3.69 1.02 13 3 -1 2.23 0.62 -13 3 1 3.16 1.06 13 3 0 2.33 0.59 -13 3 0 2.99 0.97 13 -3 1 1.16 0.76 -13 3 -1 1.15 0.80 -13 3 -2 22.62 1.97 13 -3 2 20.12 1.86 14 0 -3 0.18 0.72 14 0 -2 0.58 0.80 14 0 -1 0.48 0.53 14 0 0 2.20 0.66 14 0 1 -0.30 0.62 14 0 2 40.98 3.07 14 0 3 0.13 0.54 14 -1 -4 0.66 0.51 14 -1 -3 38.51 2.80 14 -1 -3 32.14 2.74 14 1 -2 20.23 1.61 14 -1 -2 16.20 1.88 14 1 -1 2.44 0.72 14 -1 -1 1.91 0.92 14 1 0 11.01 1.26 14 -1 0 13.63 1.45 14 1 1 7.81 1.06 14 1 2 0.45 0.54 14 1 3 3.93 0.65 14 2 -1 1.15 0.44 14 -2 -1 1.69 0.56 14 2 0 0.83 0.45 0 0 0 0.00 0.00 TITL yhx220424A4-2ha in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 11.492733 5.854701 12.471061 90.0000 91.1609 90.0000 ZERR 16.00 0.000187 0.000084 0.000200 0.0000 0.0014 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H O Mg UNIT 16.00 16.00 16.00 16.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 77260