data_natrosulfatourea _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'natrosulfatourea' _chemical_compound_source 'Rowley mine, AZ' _chemical_formula_sum 'C H4 N2 Na2 O5 S' _chemical_formula_weight 202.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_H-M_alt 'P b c n' _space_group_name_Hall '-P 2n 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+1/2, z' 'x, -y, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y, -z-1/2' 'x-1/2, y-1/2, -z-1/2' _cell_length_a 5.5918(4) _cell_length_b 18.1814(14) _cell_length_c 6.7179(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 682.98(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2121 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_density_diffrn 1.965 _exptl_crystal_F_000 408 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_absorpt_coefficient_mu 0.574 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.610 _shelx_estimated_absorpt_T_min 0.924 _shelx_estimated_absorpt_T_max 0.956 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Higashi2001 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Rigaku R-axis RAPID II' _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 3602 _diffrn_reflns_av_unetI/netI 0.0264 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.771 _diffrn_reflns_theta_max 27.469 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.992 _reflns_number_total 785 _reflns_number_gt 583 _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_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _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^)+(0.0681P)^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 none _refine_ls_extinction_coef . _refine_ls_number_reflns 785 _refine_ls_number_parameters 62 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1096 _refine_ls_wR_factor_gt 0.1013 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.002 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 Na1 Na 0.000000 0.500000 0.000000 0.0313(4) Uani 1 2 d S . P . . Na2 Na 0.500000 0.41376(6) 0.750000 0.0374(4) Uani 1 2 d S T P . . S S 0.500000 0.42051(3) 0.250000 0.0183(2) Uani 1 2 d S T P . . C C 0.000000 0.32406(14) 0.750000 0.0285(6) Uani 1 2 d S T P . . O1 O 0.5095(2) 0.37340(7) 0.07205(19) 0.0307(4) Uani 1 1 d . . . . . O2 O 0.2870(2) 0.46813(8) 0.24306(16) 0.0310(4) Uani 1 1 d . . . . . O3 O 0.000000 0.39268(9) 0.750000 0.0394(6) Uani 1 2 d S T P . . N N 0.1408(4) 0.28550(10) 0.8714(3) 0.0473(6) Uani 1 1 d D . . . . H1 H 0.130(5) 0.2362(10) 0.878(4) 0.053(6) Uiso 1 1 d D . . . . H2 H 0.218(4) 0.3076(12) 0.961(3) 0.055(8) Uiso 1 1 d 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 Na1 0.0248(7) 0.0459(8) 0.0232(6) 0.0016(4) -0.0025(4) 0.0028(4) Na2 0.0629(9) 0.0281(6) 0.0213(6) 0.000 -0.0017(5) 0.000 S 0.0207(4) 0.0182(3) 0.0160(4) 0.000 -0.0020(2) 0.000 C 0.0299(14) 0.0248(12) 0.0309(13) 0.000 0.0028(11) 0.000 O1 0.0462(9) 0.0258(6) 0.0201(7) -0.0049(6) -0.0008(6) -0.0013(5) O2 0.0251(8) 0.0332(7) 0.0347(8) 0.0018(5) -0.0018(5) 0.0083(6) O3 0.0629(15) 0.0206(10) 0.0346(12) 0.000 -0.0024(9) 0.000 N 0.0515(13) 0.0286(8) 0.0616(13) 0.0046(10) -0.0270(11) -0.0056(9) _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 Na1 O2 2.3618(12) . ? Na1 O2 2.3618(12) 5_565 ? Na1 O2 2.4272(12) 7_556 ? Na1 O2 2.4272(12) 3_564 ? Na1 O3 2.5744(13) 5_566 ? Na1 O3 2.5744(13) 1_554 ? Na1 Na1 3.3589(3) 3_565 ? Na1 Na1 3.3589(3) 3_564 ? Na1 Na2 3.6189(5) 5_666 ? Na1 Na2 3.6189(5) 1_454 ? Na1 Na2 3.6189(5) 1_554 ? Na1 Na2 3.6189(5) 5_566 ? Na2 O1 2.2852(13) 7_656 ? Na2 O1 2.2852(13) 1_556 ? Na2 O2 2.4560(18) 5_666 ? Na2 O2 2.4560(17) 3_565 ? Na2 O3 2.8220(3) 1_655 ? Na2 O3 2.8220(3) . ? Na2 S 3.0133(13) 5_666 ? Na2 S 3.3612(3) . ? Na2 S 3.3612(3) 1_556 ? S O1 1.4716(13) 7_656 ? S O1 1.4716(13) . ? S O2 1.4731(13) 7_656 ? S O2 1.4731(13) . ? C O3 1.248(3) . ? C N 1.333(2) 7_557 ? C N 1.333(2) . ? N H1 0.899(18) . ? N H2 0.84(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 Na1 O2 180.0 . 5_565 ? O2 Na1 O2 84.21(5) . 7_556 ? O2 Na1 O2 95.79(5) 5_565 7_556 ? O2 Na1 O2 95.79(5) . 3_564 ? O2 Na1 O2 84.21(5) 5_565 3_564 ? O2 Na1 O2 180.00(6) 7_556 3_564 ? O2 Na1 O3 74.63(4) . 5_566 ? O2 Na1 O3 105.37(4) 5_565 5_566 ? O2 Na1 O3 73.56(3) 7_556 5_566 ? O2 Na1 O3 106.44(3) 3_564 5_566 ? O2 Na1 O3 105.37(4) . 1_554 ? O2 Na1 O3 74.63(4) 5_565 1_554 ? O2 Na1 O3 106.44(3) 7_556 1_554 ? O2 Na1 O3 73.56(3) 3_564 1_554 ? O3 Na1 O3 180.00(5) 5_566 1_554 ? O2 Na1 Na1 46.26(3) . 3_565 ? O2 Na1 Na1 133.74(3) 5_565 3_565 ? O2 Na1 Na1 44.67(3) 7_556 3_565 ? O2 Na1 Na1 135.33(3) 3_564 3_565 ? O3 Na1 Na1 49.28(2) 5_566 3_565 ? O3 Na1 Na1 130.72(2) 1_554 3_565 ? O2 Na1 Na1 133.74(3) . 3_564 ? O2 Na1 Na1 46.26(3) 5_565 3_564 ? O2 Na1 Na1 135.33(3) 7_556 3_564 ? O2 Na1 Na1 44.67(3) 3_564 3_564 ? O3 Na1 Na1 130.72(2) 5_566 3_564 ? O3 Na1 Na1 49.28(2) 1_554 3_564 ? Na1 Na1 Na1 180.0 3_565 3_564 ? O2 Na1 Na2 42.30(4) . 5_666 ? O2 Na1 Na2 137.70(4) 5_565 5_666 ? O2 Na1 Na2 106.52(3) 7_556 5_666 ? O2 Na1 Na2 73.48(3) 3_564 5_666 ? O3 Na1 Na2 50.866(11) 5_566 5_666 ? O3 Na1 Na2 129.134(11) 1_554 5_666 ? Na1 Na1 Na2 62.349(5) 3_565 5_666 ? Na1 Na1 Na2 117.651(5) 3_564 5_666 ? O2 Na1 Na2 137.70(4) . 1_454 ? O2 Na1 Na2 42.30(4) 5_565 1_454 ? O2 Na1 Na2 73.48(3) 7_556 1_454 ? O2 Na1 Na2 106.52(3) 3_564 1_454 ? O3 Na1 Na2 129.134(11) 5_566 1_454 ? O3 Na1 Na2 50.866(11) 1_554 1_454 ? Na1 Na1 Na2 117.651(5) 3_565 1_454 ? Na1 Na1 Na2 62.349(5) 3_564 1_454 ? Na2 Na1 Na2 180.0 5_666 1_454 ? O2 Na1 Na2 71.91(3) . 1_554 ? O2 Na1 Na2 108.09(3) 5_565 1_554 ? O2 Na1 Na2 137.52(4) 7_556 1_554 ? O2 Na1 Na2 42.48(4) 3_564 1_554 ? O3 Na1 Na2 129.134(11) 5_566 1_554 ? O3 Na1 Na2 50.866(11) 1_554 1_554 ? Na1 Na1 Na2 117.651(5) 3_565 1_554 ? Na1 Na1 Na2 62.349(5) 3_564 1_554 ? Na2 Na1 Na2 78.827(19) 5_666 1_554 ? Na2 Na1 Na2 101.173(19) 1_454 1_554 ? O2 Na1 Na2 108.09(3) . 5_566 ? O2 Na1 Na2 71.91(3) 5_565 5_566 ? O2 Na1 Na2 42.48(4) 7_556 5_566 ? O2 Na1 Na2 137.52(4) 3_564 5_566 ? O3 Na1 Na2 50.866(11) 5_566 5_566 ? O3 Na1 Na2 129.134(11) 1_554 5_566 ? Na1 Na1 Na2 62.349(5) 3_565 5_566 ? Na1 Na1 Na2 117.651(5) 3_564 5_566 ? Na2 Na1 Na2 101.173(19) 5_666 5_566 ? Na2 Na1 Na2 78.827(19) 1_454 5_566 ? Na2 Na1 Na2 180.0 1_554 5_566 ? O1 Na2 O1 142.54(8) 7_656 1_556 ? O1 Na2 O2 108.06(5) 7_656 5_666 ? O1 Na2 O2 104.57(4) 1_556 5_666 ? O1 Na2 O2 104.57(4) 7_656 3_565 ? O1 Na2 O2 108.06(5) 1_556 3_565 ? O2 Na2 O2 58.06(6) 5_666 3_565 ? O1 Na2 O3 88.82(3) 7_656 1_655 ? O1 Na2 O3 86.18(3) 1_556 1_655 ? O2 Na2 O3 68.80(5) 5_666 1_655 ? O2 Na2 O3 126.80(6) 3_565 1_655 ? O1 Na2 O3 86.18(3) 7_656 . ? O1 Na2 O3 88.82(3) 1_556 . ? O2 Na2 O3 126.81(6) 5_666 . ? O2 Na2 O3 68.80(5) 3_565 . ? O3 Na2 O3 164.39(8) 1_655 . ? O1 Na2 S 108.73(4) 7_656 5_666 ? O1 Na2 S 108.73(4) 1_556 5_666 ? O2 Na2 S 29.03(3) 5_666 5_666 ? O2 Na2 S 29.03(3) 3_565 5_666 ? O3 Na2 S 97.80(4) 1_655 5_666 ? O3 Na2 S 97.80(4) . 5_666 ? O1 Na2 S 20.87(3) 7_656 . ? O1 Na2 S 163.31(6) 1_556 . ? O2 Na2 S 89.26(3) 5_666 . ? O2 Na2 S 87.08(3) 3_565 . ? O3 Na2 S 90.284(2) 1_655 . ? O3 Na2 S 90.284(2) . . ? S Na2 S 87.91(2) 5_666 . ? O1 Na2 S 163.31(6) 7_656 1_556 ? O1 Na2 S 20.87(3) 1_556 1_556 ? O2 Na2 S 87.08(3) 5_666 1_556 ? O2 Na2 S 89.26(3) 3_565 1_556 ? O3 Na2 S 90.284(2) 1_655 1_556 ? O3 Na2 S 90.284(2) . 1_556 ? S Na2 S 87.91(2) 5_666 1_556 ? S Na2 S 175.81(4) . 1_556 ? O1 Na2 Na1 126.61(3) 7_656 1_656 ? O1 Na2 Na1 71.45(3) 1_556 1_656 ? O2 Na2 Na1 40.33(3) 5_666 1_656 ? O2 Na2 Na1 90.26(4) 3_565 1_656 ? O3 Na2 Na1 45.04(3) 1_655 1_656 ? O3 Na2 Na1 145.51(3) . 1_656 ? S Na2 Na1 64.323(16) 5_666 1_656 ? S Na2 Na1 116.612(14) . 1_656 ? S Na2 Na1 61.341(7) 1_556 1_656 ? O1 Na2 Na1 71.45(3) 7_656 3_565 ? O1 Na2 Na1 126.61(3) 1_556 3_565 ? O2 Na2 Na1 90.26(4) 5_666 3_565 ? O2 Na2 Na1 40.33(3) 3_565 3_565 ? O3 Na2 Na1 145.51(3) 1_655 3_565 ? O3 Na2 Na1 45.04(3) . 3_565 ? S Na2 Na1 64.323(16) 5_666 3_565 ? S Na2 Na1 61.341(7) . 3_565 ? S Na2 Na1 116.612(15) 1_556 3_565 ? Na1 Na2 Na1 128.65(3) 1_656 3_565 ? O1 Na2 Na1 73.60(3) 7_656 3_665 ? O1 Na2 Na1 124.10(3) 1_556 3_665 ? O2 Na2 Na1 41.87(3) 5_666 3_665 ? O2 Na2 Na1 89.25(4) 3_565 3_665 ? O3 Na2 Na1 45.04(3) 1_655 3_665 ? O3 Na2 Na1 145.51(3) . 3_665 ? S Na2 Na1 64.323(16) 5_666 3_665 ? S Na2 Na1 61.341(7) . 3_665 ? S Na2 Na1 116.612(15) 1_556 3_665 ? Na1 Na2 Na1 55.302(9) 1_656 3_665 ? Na1 Na2 Na1 101.173(19) 3_565 3_665 ? O1 S O1 108.81(11) 7_656 . ? O1 S O2 110.21(7) 7_656 7_656 ? O1 S O2 109.80(7) . 7_656 ? O1 S O2 109.80(7) 7_656 . ? O1 S O2 110.21(7) . . ? O2 S O2 108.00(12) 7_656 . ? O1 S Na2 125.60(5) 7_656 5_666 ? O1 S Na2 125.60(5) . 5_666 ? O2 S Na2 54.00(6) 7_656 5_666 ? O2 S Na2 54.00(6) . 5_666 ? O1 S Na2 142.24(6) 7_656 1_554 ? O1 S Na2 33.59(5) . 1_554 ? O2 S Na2 93.04(4) 7_656 1_554 ? O2 S Na2 89.42(4) . 1_554 ? Na2 S Na2 92.09(2) 5_666 1_554 ? O1 S Na2 33.58(5) 7_656 . ? O1 S Na2 142.24(6) . . ? O2 S Na2 89.42(4) 7_656 . ? O2 S Na2 93.04(4) . . ? Na2 S Na2 92.09(2) 5_666 . ? Na2 S Na2 175.81(4) 1_554 . ? O3 C N 121.74(12) . 7_557 ? O3 C N 121.74(12) . . ? N C N 116.5(2) 7_557 . ? S O1 Na2 125.54(8) . 1_554 ? S O2 Na1 135.68(7) . . ? S O2 Na1 130.72(6) . 3_565 ? Na1 O2 Na1 89.07(4) . 3_565 ? S O2 Na2 96.97(7) . 5_666 ? Na1 O2 Na2 97.36(5) . 5_666 ? Na1 O2 Na2 95.65(5) 3_565 5_666 ? C O3 Na1 139.28(2) . 1_556 ? C O3 Na1 139.28(2) . 3_565 ? Na1 O3 Na1 81.44(5) 1_556 3_565 ? C O3 Na2 97.80(4) . . ? Na1 O3 Na2 84.09(3) 1_556 . ? Na1 O3 Na2 84.09(3) 3_565 . ? C O3 Na2 97.80(4) . 1_455 ? Na1 O3 Na2 84.09(3) 1_556 1_455 ? Na1 O3 Na2 84.09(3) 3_565 1_455 ? Na2 O3 Na2 164.39(8) . 1_455 ? C N H1 120.8(17) . . ? C N H2 119.4(16) . . ? H1 N H2 118(2) . . ? 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 N H1 O1 0.899(18) 2.13(2) 3.005(2) 164(3) 6_566 N H2 O1 0.84(2) 2.15(2) 2.936(2) 154(2) 1_556 _refine_diff_density_max 0.555 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.146 _shelx_res_file ; TITL JM-13763a 13763a.res created by SHELXL-2016/6 at 15:30:16 on 01-Dec-2019 CELL 0.71075 5.59179 18.18140 6.71787 90.00000 90.00000 90.00000 ZERR 4 0.00042 0.00140 0.00053 0.00000 0.00000 0.00000 LATT 1 SYMM 1/2-X, 1/2+Y, +Z SYMM +X, -Y, 1/2+Z SYMM 1/2-X, 1/2-Y, 1/2+Z SFAC H NA O S C N UNIT 16 8 20 4 4 8 L.S. 1 omit 3 1 1 omit 1 5 2 omit 2 0 2 omit 3 2 2 FMAP 2 PLAN 8 HTAB BOND $H EQIV $16 x-1/2, -y+1/2, -z+1 HTAB N O1_$16 EQIV $1 x, y, z+1 HTAB N O1_$1 DFIX 0.9 0.03 N H1 N H2 DFIX 1.45 0.03 H1 H2 ACTA SIZE 0.140 0.100 0.080 WGHT 0.068100 FVAR 1.30076 NA1 2 0.000000 0.500000 0.000000 10.50000 0.02482 0.04586 = 0.02321 0.00162 -0.00255 0.00279 NA2 2 0.500000 0.413756 0.750000 10.50000 0.06293 0.02807 = 0.02131 0.00000 -0.00167 0.00000 S 4 0.500000 0.420509 0.250000 10.50000 0.02070 0.01823 = 0.01604 0.00000 -0.00202 0.00000 C 5 0.000000 0.324060 0.750000 10.50000 0.02988 0.02476 = 0.03089 0.00000 0.00276 0.00000 O1 3 0.509478 0.373396 0.072051 11.00000 0.04618 0.02580 = 0.02014 -0.00494 -0.00077 -0.00133 O2 3 0.287038 0.468131 0.243058 11.00000 0.02506 0.03317 = 0.03474 0.00177 -0.00180 0.00830 O3 3 0.000000 0.392681 0.750000 10.50000 0.06290 0.02064 = 0.03459 0.00000 -0.00237 0.00000 N 6 0.140792 0.285499 0.871393 11.00000 0.05152 0.02864 = 0.06163 0.00463 -0.02700 -0.00559 H1 1 0.129605 0.236220 0.877795 11.00000 0.05256 H2 1 0.218274 0.307571 0.961286 11.00000 0.05472 HKLF 4 REM JM-13763a REM R1 = 0.0413 for 583 Fo > 4sig(Fo) and 0.0522 for all 785 data REM 62 parameters refined using 3 restraints END WGHT 0.0679 0.0000 REM Instructions for potential hydrogen bonds HTAB N O1_$16 HTAB N O1_$1 REM Highest difference peak 0.555, deepest hole -0.301, 1-sigma level 0.146 Q1 1 0.0106 0.3086 0.8233 11.00000 0.05 0.56 Q2 1 0.0745 0.3006 0.7841 11.00000 0.05 0.55 Q3 1 0.5672 0.3895 0.1518 11.00000 0.05 0.55 Q4 1 0.4336 0.3904 0.1512 11.00000 0.05 0.54 Q5 1 0.3910 0.4480 0.3102 11.00000 0.05 0.40 Q6 1 0.3919 0.4474 0.2033 11.00000 0.05 0.40 Q7 1 0.5000 0.4705 0.2500 10.50000 0.05 0.39 Q8 1 0.1366 0.2795 0.6573 11.00000 0.05 0.31 ; _shelx_res_checksum 12010 _shelx_hkl_file ; 0 0 1 8.76 1.27 0 0 -1 9.05 1.18 0 -1 -1 1.38 0.91 0 1 -1 3.79 1.40 0 -1 1 0.74 1.29 0 3 0 1.31 1.26 0 -3 0 1.86 1.23 1 0 0 0.07 0.77 0 2 -1 7.45 1.88 0 -2 1 4.50 1.87 -1 1 0 7143.63 153.67 1 -1 0 6806.17 149.88 -1 2 0 9.23 2.34 1 -2 0 5.89 2.35 1 2 0 9.29 1.51 0 4 0 636.72 11.47 0 -4 0 640.43 11.16 0 3 -1 6.82 2.22 0 -3 -1 3.48 1.37 0 -3 1 5.40 2.28 1 0 1 -2.00 1.21 -1 0 -1 -1.67 1.21 -1 1 -114665.00 409.10 1 1 -114550.58 411.66 -1 -1 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