#======================================================================= data_global _audit_update_record ; 2019-01-07 # Formatted by publCIF ; #======================================================================= _audit_creation_method 'Jana2006 Version : 31/12/2018' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Title (type here to add) ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; (type here to add) ; _publ_section_introduction ? _publ_section_experimental ? _publ_section_exptl_prep ; (type here to add preparation details) ; _publ_section_exptl_refinement ; (type here to add refinement details) ; _publ_section_exptl_solution ? _publ_section_discussion ? _publ_section_acknowledgements ; (type here to add acknowledgements) ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103 # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # enable this reference if X-SHAPE wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _publ_section_figure_captions ; ; _publ_section_table_legends ? #======================================================================= data_I _atom_sites_solution_hydrogens difmap #Added by publCIF _refine_ls_matrix_type full #Added by publCIF #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Fe1.095 H8 K0.059 Mg0.905 N1.941 O12 S3' _chemical_formula_weight 408.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P 21 3' _symmetry_space_group_name_Hall 'P 2ac;2ab;3' _symmetry_Int_Tables_number 198 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 z,x,y 6 z+1/2,-x+1/2,-y 7 -z+1/2,-x,y+1/2 8 -z,x+1/2,-y+1/2 9 y,z,x 10 -y,z+1/2,-x+1/2 11 y+1/2,-z+1/2,-x 12 -y+1/2,-z,x+1/2 _cell_length_a 10.0484(9) _cell_length_b 10.0484(9) _cell_length_c 10.0484(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1014.59(16) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 1.02(3) 1 0 0 0 1 0 0 0 1 2 -0.02(3) -1 0 0 0 -1 0 0 0 -1 _cell_formula_units_Z 4 _cell_measurement_reflns_used 5523 _cell_measurement_theta_min 3.48 _cell_measurement_theta_max 27.8 _cell_measurement_temperature 297.0(10) _cell_special_details ? _exptl_crystal_density_diffrn 2.6768 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 2.39 _exptl_crystal_description prism _exptl_crystal_size_max 0.099 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.062 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'Jana2006' _exptl_absorpt_correction_T_min 0.7991 _exptl_absorpt_correction_T_max 0.9566 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -11 9 0.0528 7 8 9 0.0319 -7 -8 -10 0.0446 -14 -2 2 0.013 14 2 -1 0.0484 10 -7 7 0.0536 -3 10 -9 0.0409 -14 3 -3 0.0217 0 14 2 0.0259 0 4 13 0.0359 0 -14 -2 0.0362 0 -3 -14 0.0404 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 297 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4054 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 12965 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_av_unetI/netI 0.0193 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 815 _reflns_number_gt 770 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0195 _refine_ls_wR_factor_gt 0.0466 _refine_ls_R_factor_all 0.0217 _refine_ls_wR_factor_ref 0.0472 _refine_ls_goodness_of_fit_ref 1.75 _refine_ls_goodness_of_fit_gt 1.78 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 815 _refine_ls_number_parameters 71 _refine_ls_number_restraints 4 _refine_ls_number_constraints 16 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max 0.0196 _refine_ls_shift/su_mean 0.0019 _refine_diff_density_max 0.22 _refine_diff_density_min -0.42 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 337 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mg 0.0486 0.0363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param N1 . H1n1 . 0.81 0.01 N1 . H2n1 . 0.81 0.01 N2 . H1n2 . 0.81 0.01 N2 . H2n2 . 0.81 0.01 loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.41579(4) 0.41579(4) 0.41579(4) Uani 0.01582(16) 4 0.469(5) d . . . Mg1' Fe 0.41579(4) 0.41579(4) 0.41579(4) Uani 0.01582(16) 4 0.531(5) d . . . Mg2 Mg 0.34552(4) 0.84552(4) 0.65448(4) Uani 0.01707(15) 4 0.437(5) d . . . Mg2' Fe 0.34552(4) 0.84552(4) 0.65448(4) Uani 0.01707(15) 4 0.563(5) d . . . S1 S 0.37526(6) 0.53340(6) 0.73485(6) Uani 0.01743(19) 12 1 d . . . O1 O 0.25388(19) 0.51200(18) 0.81222(19) Uani 0.0280(6) 12 1 d . . . O2 O 0.41804(17) 0.67275(17) 0.74575(18) Uani 0.0253(6) 12 1 d . . . O3 O 0.47919(18) 0.44769(19) 0.78882(19) Uani 0.0286(6) 12 1 d . . . N1 N 0.0662(2) 0.4338(2) 0.5662(2) Uani 0.0199(9) 4 0.965(7) d . . . N1' K 0.0662(2) 0.4338(2) 0.5662(2) Uani 0.0199(9) 4 0.035(7) d . . . N2 N 0.7025(2) 0.7025(2) 0.7025(2) Uani 0.0228(9) 4 0.976(7) d . . . N2' K 0.7025(2) 0.7025(2) 0.7025(2) Uani 0.0228(9) 4 0.024(7) d . . . O4 O 0.34747(19) 0.49933(19) 0.59536(17) Uani 0.0271(6) 12 1 d . . . H1n1 H 0.068(3) 0.3604(19) 0.530(3) Uiso 0.0239 12 1 d . . . H2n1 H 0.0192(10) 0.4808(10) 0.5192(10) Uiso 0.0239 4 1 d . . . H1n2 H 0.7468(10) 0.7468(10) 0.7468(10) Uiso 0.0274 4 1 d . . . H2n2 H 0.702(3) 0.736(3) 0.6329(19) Uiso 0.0274 12 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mg1 Mg 0.0158(3) 0.0158(3) 0.0158(3) -0.00010(19) -0.00010(19) -0.00010(19) Mg1' Fe 0.0158(3) 0.0158(3) 0.0158(3) -0.00010(19) -0.00010(19) -0.00010(19) Mg2 Mg 0.0171(3) 0.0171(3) 0.0171(3) -0.00031(19) 0.00031(19) 0.00031(19) Mg2' Fe 0.0171(3) 0.0171(3) 0.0171(3) -0.00031(19) 0.00031(19) 0.00031(19) S1 S 0.0168(3) 0.0176(3) 0.0179(3) 0.0008(2) 0.0002(2) -0.0006(2) O1 O 0.0220(9) 0.0315(10) 0.0304(11) -0.0014(8) 0.0080(8) 0.0033(8) O2 O 0.0280(10) 0.0184(9) 0.0296(10) -0.0047(7) -0.0038(9) -0.0013(8) O3 O 0.0269(10) 0.0271(10) 0.0318(11) 0.0102(8) -0.0044(8) -0.0005(8) N1 N 0.0199(15) 0.0199(15) 0.0199(15) 0.0001(8) -0.0001(8) 0.0001(8) N1' K 0.0199(15) 0.0199(15) 0.0199(15) 0.0001(8) -0.0001(8) 0.0001(8) N2 N 0.0228(16) 0.0228(16) 0.0228(16) 0.0005(9) 0.0005(9) 0.0005(9) N2' K 0.0228(16) 0.0228(16) 0.0228(16) 0.0005(9) 0.0005(9) 0.0005(9) O4 O 0.0304(10) 0.0310(11) 0.0198(10) 0.0007(8) -0.0050(8) -0.0074(8) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mg1 Mg1' . . 0 ? Mg1 O1 . 2_564 2.125(2) ? Mg1 O1 . 6_456 2.125(2) ? Mg1 O1 . 10_645 2.125(2) ? Mg1 O4 . . 2.105(2) ? Mg1 O4 . 5_555 2.105(2) ? Mg1 O4 . 9_555 2.105(2) ? Mg1' O1 . 2_564 2.125(2) ? Mg1' O1 . 6_456 2.125(2) ? Mg1' O1 . 10_645 2.125(2) ? Mg1' O4 . . 2.105(2) ? Mg1' O4 . 5_555 2.105(2) ? Mg1' O4 . 9_555 2.105(2) ? Mg2 Mg2' . . 0 ? Mg2 O2 . . 2.095(2) ? Mg2 O2 . 8_656 2.095(2) ? Mg2 O2 . 11_466 2.095(2) ? Mg2 O3 . 3_656 2.117(2) ? Mg2 O3 . 6_466 2.117(2) ? Mg2 O3 . 9_555 2.117(2) ? Mg2' O2 . . 2.095(2) ? Mg2' O2 . 8_656 2.095(2) ? Mg2' O2 . 11_466 2.095(2) ? Mg2' O3 . 3_656 2.117(2) ? Mg2' O3 . 6_466 2.117(2) ? Mg2' O3 . 9_555 2.117(2) ? S1 O1 . . 1.462(2) ? S1 O2 . . 1.468(2) ? S1 O3 . . 1.458(2) ? S1 O4 . . 1.469(2) ? S1 H1n1 . 12_565 2.97(2) ? O1 O2 . . 2.402(3) ? O1 O3 . . 2.366(3) ? O1 O4 . . 2.376(3) ? O1 O4 . 12_565 2.786(3) ? O1 H1n1 . 6_456 2.95(3) ? O1 H1n1 . 9_556 2.79(3) ? O1 H1n1 . 12_565 2.74(3) ? O1 H1n2 . 3_646 2.728(10) ? O1 H2n2 . 3_646 2.86(3) ? O2 O3 . . 2.383(3) ? O2 O3 . 3_656 2.970(3) ? O2 O3 . 9_555 2.937(3) ? O2 N2 . . 2.907(3) ? O2 N2' . . 2.907(3) ? O2 O4 . . 2.413(3) ? O2 H1n1 . 2_565 2.88(3) ? O2 H2n2 . 5_555 2.18(2) ? O3 O3 . 7_665 2.920(3) ? O3 O3 . 10_646 2.920(3) ? O3 O4 . . 2.408(3) ? O3 H2n1 . 2_565 2.422(10) ? O3 H2n2 . 3_646 2.91(3) ? O3 H2n2 . 8_646 2.73(3) ? N1 N1' . . 0 ? N1 O4 . . 2.917(3) ? N1 O4 . 6_456 2.917(3) ? N1 O4 . 12_565 2.917(3) ? N1 H1n1 . . 0.83(2) ? N1 H1n1 . 6_456 0.83(2) ? N1 H1n1 . 12_565 0.83(2) ? N1 H2n1 . . 0.821(10) ? N1' O4 . . 2.917(3) ? N1' O4 . 6_456 2.917(3) ? N1' O4 . 12_565 2.917(3) ? N1' H1n1 . . 0.83(2) ? N1' H1n1 . 6_456 0.83(2) ? N1' H1n1 . 12_565 0.83(2) ? N1' H2n1 . . 0.821(10) ? N2 N2' . . 0 ? N2 H1n2 . . 0.774(10) ? N2 H2n2 . . 0.78(2) ? N2 H2n2 . 5_555 0.78(2) ? N2 H2n2 . 9_555 0.78(2) ? N2' H1n2 . . 0.774(10) ? N2' H2n2 . . 0.78(2) ? N2' H2n2 . 5_555 0.78(2) ? N2' H2n2 . 9_555 0.78(2) ? O4 H1n1 . 12_565 2.12(2) ? H1n1 H1n1 . 6_456 1.38(4) ? H1n1 H1n1 . 12_565 1.38(4) ? H1n1 H2n1 . . 1.32(2) ? H1n2 H2n2 . . 1.24(2) ? H1n2 H2n2 . 5_555 1.24(2) ? H1n2 H2n2 . 9_555 1.24(2) ? H2n2 H2n2 . 5_555 1.29(4) ? H2n2 H2n2 . 9_555 1.29(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Mg1' Mg1 O1 . . 2_564 0 ? Mg1' Mg1 O1 . . 6_456 0 ? Mg1' Mg1 O1 . . 10_645 0 ? Mg1' Mg1 O4 . . . 0 ? Mg1' Mg1 O4 . . 5_555 0 ? Mg1' Mg1 O4 . . 9_555 0 ? O1 Mg1 O1 2_564 . 6_456 92.76(8) ? O1 Mg1 O1 2_564 . 10_645 92.76(8) ? O1 Mg1 O4 2_564 . . 91.28(8) ? O1 Mg1 O4 2_564 . 5_555 173.83(8) ? O1 Mg1 O4 2_564 . 9_555 82.38(8) ? O1 Mg1 O1 6_456 . 10_645 92.76(8) ? O1 Mg1 O4 6_456 . . 82.38(8) ? O1 Mg1 O4 6_456 . 5_555 91.28(8) ? O1 Mg1 O4 6_456 . 9_555 173.83(8) ? O1 Mg1 O4 10_645 . . 173.83(8) ? O1 Mg1 O4 10_645 . 5_555 82.38(8) ? O1 Mg1 O4 10_645 . 9_555 91.28(8) ? O4 Mg1 O4 . . 5_555 93.88(8) ? O4 Mg1 O4 . . 9_555 93.88(8) ? O4 Mg1 O4 5_555 . 9_555 93.88(8) ? Mg1 Mg1' O1 . . 2_564 0 ? Mg1 Mg1' O1 . . 6_456 0 ? Mg1 Mg1' O1 . . 10_645 0 ? Mg1 Mg1' O4 . . . 0 ? Mg1 Mg1' O4 . . 5_555 0 ? Mg1 Mg1' O4 . . 9_555 0 ? O1 Mg1' O1 2_564 . 6_456 92.76(8) ? O1 Mg1' O1 2_564 . 10_645 92.76(8) ? O1 Mg1' O4 2_564 . . 91.28(8) ? O1 Mg1' O4 2_564 . 5_555 173.83(8) ? O1 Mg1' O4 2_564 . 9_555 82.38(8) ? O1 Mg1' O1 6_456 . 10_645 92.76(8) ? O1 Mg1' O4 6_456 . . 82.38(8) ? O1 Mg1' O4 6_456 . 5_555 91.28(8) ? O1 Mg1' O4 6_456 . 9_555 173.83(8) ? O1 Mg1' O4 10_645 . . 173.83(8) ? O1 Mg1' O4 10_645 . 5_555 82.38(8) ? O1 Mg1' O4 10_645 . 9_555 91.28(8) ? O4 Mg1' O4 . . 5_555 93.88(8) ? O4 Mg1' O4 . . 9_555 93.88(8) ? O4 Mg1' O4 5_555 . 9_555 93.88(8) ? Mg2' Mg2 O2 . . . 0 ? Mg2' Mg2 O2 . . 8_656 0 ? Mg2' Mg2 O2 . . 11_466 0 ? Mg2' Mg2 O3 . . 3_656 0 ? Mg2' Mg2 O3 . . 6_466 0 ? Mg2' Mg2 O3 . . 9_555 0 ? O2 Mg2 O2 . . 8_656 94.44(8) ? O2 Mg2 O2 . . 11_466 94.44(8) ? O2 Mg2 O3 . . 3_656 89.71(8) ? O2 Mg2 O3 . . 6_466 174.76(8) ? O2 Mg2 O3 . . 9_555 88.43(8) ? O2 Mg2 O2 8_656 . 11_466 94.44(8) ? O2 Mg2 O3 8_656 . 3_656 88.43(8) ? O2 Mg2 O3 8_656 . 6_466 89.71(8) ? O2 Mg2 O3 8_656 . 9_555 174.76(8) ? O2 Mg2 O3 11_466 . 3_656 174.76(8) ? O2 Mg2 O3 11_466 . 6_466 88.43(8) ? O2 Mg2 O3 11_466 . 9_555 89.71(8) ? O3 Mg2 O3 3_656 . 6_466 87.19(8) ? O3 Mg2 O3 3_656 . 9_555 87.19(8) ? O3 Mg2 O3 6_466 . 9_555 87.19(8) ? Mg2 Mg2' O2 . . . 0 ? Mg2 Mg2' O2 . . 8_656 0 ? Mg2 Mg2' O2 . . 11_466 0 ? Mg2 Mg2' O3 . . 3_656 0 ? Mg2 Mg2' O3 . . 6_466 0 ? Mg2 Mg2' O3 . . 9_555 0 ? O2 Mg2' O2 . . 8_656 94.44(8) ? O2 Mg2' O2 . . 11_466 94.44(8) ? O2 Mg2' O3 . . 3_656 89.71(8) ? O2 Mg2' O3 . . 6_466 174.76(8) ? O2 Mg2' O3 . . 9_555 88.43(8) ? O2 Mg2' O2 8_656 . 11_466 94.44(8) ? O2 Mg2' O3 8_656 . 3_656 88.43(8) ? O2 Mg2' O3 8_656 . 6_466 89.71(8) ? O2 Mg2' O3 8_656 . 9_555 174.76(8) ? O2 Mg2' O3 11_466 . 3_656 174.76(8) ? O2 Mg2' O3 11_466 . 6_466 88.43(8) ? O2 Mg2' O3 11_466 . 9_555 89.71(8) ? O3 Mg2' O3 3_656 . 6_466 87.19(8) ? O3 Mg2' O3 3_656 . 9_555 87.19(8) ? O3 Mg2' O3 6_466 . 9_555 87.19(8) ? O1 S1 O2 . . . 110.14(12) ? O1 S1 O3 . . . 108.24(12) ? O1 S1 O4 . . . 108.32(12) ? O1 S1 H1n1 . . 12_565 66.7(5) ? O2 S1 O3 . . . 109.00(12) ? O2 S1 O4 . . . 110.45(12) ? O2 S1 H1n1 . . 12_565 118.7(6) ? O3 S1 O4 . . . 110.66(12) ? O3 S1 H1n1 . . 12_565 130.8(6) ? O4 S1 H1n1 . . 12_565 42.3(5) ? Mg1 O1 Mg1' 2_565 . 2_565 0 ? Mg1 O1 S1 2_565 . . 151.56(13) ? Mg1 O1 O2 2_565 . . 117.21(10) ? Mg1 O1 O3 2_565 . . 155.44(11) ? Mg1 O1 O4 2_565 . . 141.71(11) ? Mg1 O1 O4 2_565 . 12_565 48.50(6) ? Mg1 O1 H1n1 2_565 . 6_456 76.6(5) ? Mg1 O1 H1n1 2_565 . 9_556 80.4(5) ? Mg1 O1 H1n1 2_565 . 12_565 99.0(5) ? Mg1 O1 H1n2 2_565 . 3_646 115.9(2) ? Mg1 O1 H2n2 2_565 . 3_646 111.1(5) ? Mg1' O1 S1 2_565 . . 151.56(13) ? Mg1' O1 O2 2_565 . . 117.21(10) ? Mg1' O1 O3 2_565 . . 155.44(11) ? Mg1' O1 O4 2_565 . . 141.71(11) ? Mg1' O1 O4 2_565 . 12_565 48.50(6) ? Mg1' O1 H1n1 2_565 . 6_456 76.6(5) ? Mg1' O1 H1n1 2_565 . 9_556 80.4(5) ? Mg1' O1 H1n1 2_565 . 12_565 99.0(5) ? Mg1' O1 H1n2 2_565 . 3_646 115.9(2) ? Mg1' O1 H2n2 2_565 . 3_646 111.1(5) ? S1 O1 O2 . . . 35.01(7) ? S1 O1 O3 . . . 35.83(7) ? S1 O1 O4 . . . 35.94(7) ? S1 O1 O4 . . 12_565 152.41(13) ? S1 O1 H1n1 . . 6_456 111.4(5) ? S1 O1 H1n1 . . 9_556 99.3(5) ? S1 O1 H1n1 . . 12_565 84.0(5) ? S1 O1 H1n2 . . 3_646 91.7(2) ? S1 O1 H2n2 . . 3_646 96.6(6) ? O2 O1 O3 . . . 59.95(8) ? O2 O1 O4 . . . 60.65(8) ? O2 O1 O4 . . 12_565 157.28(11) ? O2 O1 H1n1 . . 6_456 122.9(5) ? O2 O1 H1n1 . . 9_556 87.1(5) ? O2 O1 H1n1 . . 12_565 98.1(6) ? O2 O1 H1n2 . . 3_646 126.7(2) ? O2 O1 H2n2 . . 3_646 126.8(6) ? O3 O1 O4 . . . 61.02(8) ? O3 O1 O4 . . 12_565 141.31(11) ? O3 O1 H1n1 . . 6_456 126.7(5) ? O3 O1 H1n1 . . 9_556 75.1(5) ? O3 O1 H1n1 . . 12_565 105.6(5) ? O3 O1 H1n2 . . 3_646 73.4(2) ? O3 O1 H2n2 . . 3_646 66.8(6) ? O4 O1 O4 . . 12_565 117.21(10) ? O4 O1 H1n1 . . 6_456 75.5(5) ? O4 O1 H1n1 . . 9_556 134.2(5) ? O4 O1 H1n1 . . 12_565 48.4(5) ? O4 O1 H1n2 . . 3_646 75.5(2) ? O4 O1 H2n2 . . 3_646 93.6(5) ? O4 O1 H1n1 12_565 . 6_456 43.3(5) ? O4 O1 H1n1 12_565 . 9_556 104.9(5) ? O4 O1 H1n1 12_565 . 12_565 70.9(5) ? O4 O1 H1n2 12_565 . 3_646 69.3(2) ? O4 O1 H2n2 12_565 . 3_646 75.0(6) ? H1n1 O1 H1n1 6_456 . 9_556 148.2(7) ? H1n1 O1 H1n1 6_456 . 12_565 27.7(7) ? H1n1 O1 H1n2 6_456 . 3_646 66.6(6) ? H1n1 O1 H2n2 6_456 . 3_646 88.1(8) ? H1n1 O1 H1n1 9_556 . 12_565 174.3(9) ? H1n1 O1 H1n2 9_556 . 3_646 105.4(7) ? H1n1 O1 H2n2 9_556 . 3_646 80.0(8) ? H1n1 O1 H1n2 12_565 . 3_646 69.7(7) ? H1n1 O1 H2n2 12_565 . 3_646 95.0(8) ? H1n2 O1 H2n2 3_646 . 3_646 25.4(5) ? Mg2 O2 Mg2' . . . 0 ? Mg2 O2 S1 . . . 130.98(12) ? Mg2 O2 O1 . . . 116.12(10) ? Mg2 O2 O3 . . . 162.91(11) ? Mg2 O2 O3 . . 3_656 45.45(6) ? Mg2 O2 O3 . . 9_555 46.09(6) ? Mg2 O2 N2 . . . 101.01(8) ? Mg2 O2 N2' . . . 101.01(8) ? Mg2 O2 O4 . . . 102.84(9) ? Mg2 O2 H1n1 . . 2_565 123.1(4) ? Mg2 O2 H2n2 . . 5_555 102.3(8) ? Mg2' O2 S1 . . . 130.98(12) ? Mg2' O2 O1 . . . 116.12(10) ? Mg2' O2 O3 . . . 162.91(11) ? Mg2' O2 O3 . . 3_656 45.45(6) ? Mg2' O2 O3 . . 9_555 46.09(6) ? Mg2' O2 N2 . . . 101.01(8) ? Mg2' O2 N2' . . . 101.01(8) ? Mg2' O2 O4 . . . 102.84(9) ? Mg2' O2 H1n1 . . 2_565 123.1(4) ? Mg2' O2 H2n2 . . 5_555 102.3(8) ? S1 O2 O1 . . . 34.84(7) ? S1 O2 O3 . . . 35.36(7) ? S1 O2 O3 . . 3_656 168.46(13) ? S1 O2 O3 . . 9_555 109.88(11) ? S1 O2 N2 . . . 112.00(11) ? S1 O2 N2' . . . 112.00(11) ? S1 O2 O4 . . . 34.79(7) ? S1 O2 H1n1 . . 2_565 88.8(4) ? S1 O2 H2n2 . . 5_555 114.5(8) ? O1 O2 O3 . . . 59.27(8) ? O1 O2 O3 . . 3_656 153.70(10) ? O1 O2 O3 . . 9_555 126.16(10) ? O1 O2 N2 . . . 141.79(10) ? O1 O2 N2' . . . 141.79(10) ? O1 O2 O4 . . . 59.14(8) ? O1 O2 H1n1 . . 2_565 71.4(5) ? O1 O2 H2n2 . . 5_555 141.5(8) ? O3 O2 O3 . . 3_656 144.51(10) ? O3 O2 O3 . . 9_555 121.07(10) ? O3 O2 N2 . . . 82.59(9) ? O3 O2 N2' . . . 82.59(9) ? O3 O2 O4 . . . 60.27(8) ? O3 O2 H1n1 . . 2_565 72.5(4) ? O3 O2 H2n2 . . 5_555 83.1(8) ? O3 O2 O3 3_656 . 9_555 59.23(7) ? O3 O2 N2 3_656 . . 62.92(7) ? O3 O2 N2' 3_656 . . 62.92(7) ? O3 O2 O4 3_656 . . 134.47(10) ? O3 O2 H1n1 3_656 . 2_565 101.8(4) ? O3 O2 H2n2 3_656 . 5_555 61.6(8) ? O3 O2 N2 9_555 . . 73.90(7) ? O3 O2 N2' 9_555 . . 73.90(7) ? O3 O2 O4 9_555 . . 75.25(8) ? O3 O2 H1n1 9_555 . 2_565 161.0(5) ? O3 O2 H2n2 9_555 . 5_555 78.7(8) ? N2 O2 N2' . . . 0 ? N2 O2 O4 . . . 105.63(9) ? N2 O2 H1n1 . . 2_565 96.4(6) ? N2 O2 H2n2 . . 5_555 6.3(8) ? N2' O2 O4 . . . 105.63(9) ? N2' O2 H1n1 . . 2_565 96.4(6) ? N2' O2 H2n2 . . 5_555 6.3(8) ? O4 O2 H1n1 . . 2_565 123.6(4) ? O4 O2 H2n2 . . 5_555 111.1(8) ? H1n1 O2 H2n2 2_565 . 5_555 90.7(10) ? Mg2 O3 Mg2' 3_646 . 3_646 0 ? Mg2 O3 S1 3_646 . . 169.26(14) ? Mg2 O3 O1 3_646 . . 154.40(11) ? Mg2 O3 O2 3_646 . . 136.37(11) ? Mg2 O3 O2 3_646 . 3_646 44.84(6) ? Mg2 O3 O2 3_646 . 5_555 45.48(6) ? Mg2 O3 O3 3_646 . 7_665 46.40(6) ? Mg2 O3 O3 3_646 . 10_646 46.40(6) ? Mg2 O3 O4 3_646 . . 141.18(11) ? Mg2 O3 H2n1 3_646 . 2_565 83.1(2) ? Mg2 O3 H2n2 3_646 . 3_646 95.4(6) ? Mg2 O3 H2n2 3_646 . 8_646 86.0(5) ? Mg2' O3 S1 3_646 . . 169.26(14) ? Mg2' O3 O1 3_646 . . 154.40(11) ? Mg2' O3 O2 3_646 . . 136.37(11) ? Mg2' O3 O2 3_646 . 3_646 44.84(6) ? Mg2' O3 O2 3_646 . 5_555 45.48(6) ? Mg2' O3 O3 3_646 . 7_665 46.40(6) ? Mg2' O3 O3 3_646 . 10_646 46.40(6) ? Mg2' O3 O4 3_646 . . 141.18(11) ? Mg2' O3 H2n1 3_646 . 2_565 83.1(2) ? Mg2' O3 H2n2 3_646 . 3_646 95.4(6) ? Mg2' O3 H2n2 3_646 . 8_646 86.0(5) ? S1 O3 O1 . . . 35.94(7) ? S1 O3 O2 . . . 35.64(7) ? S1 O3 O2 . . 3_646 139.02(12) ? S1 O3 O2 . . 5_555 124.45(12) ? S1 O3 O3 . . 7_665 128.80(12) ? S1 O3 O3 . . 10_646 143.13(12) ? S1 O3 O4 . . . 34.82(7) ? S1 O3 H2n1 . . 2_565 100.7(3) ? S1 O3 H2n2 . . 3_646 94.8(6) ? S1 O3 H2n2 . . 8_646 101.8(5) ? O1 O3 O2 . . . 60.79(8) ? O1 O3 O2 . . 3_646 126.76(10) ? O1 O3 O2 . . 5_555 160.04(11) ? O1 O3 O3 . . 7_665 129.86(10) ? O1 O3 O3 . . 10_646 108.10(10) ? O1 O3 O4 . . . 59.70(8) ? O1 O3 H2n1 . . 2_565 80.3(3) ? O1 O3 H2n2 . . 3_646 64.8(6) ? O1 O3 H2n2 . . 8_646 82.0(5) ? O2 O3 O2 . . 3_646 162.04(11) ? O2 O3 O2 . . 5_555 105.06(9) ? O2 O3 O3 . . 7_665 93.81(9) ? O2 O3 O3 . . 10_646 136.78(10) ? O2 O3 O4 . . . 60.49(8) ? O2 O3 H2n1 . . 2_565 83.9(3) ? O2 O3 H2n2 . . 3_646 125.6(6) ? O2 O3 H2n2 . . 8_646 137.4(5) ? O2 O3 O2 3_646 . 5_555 62.73(7) ? O2 O3 O3 3_646 . 7_665 91.17(8) ? O2 O3 O3 3_646 . 10_646 59.82(7) ? O2 O3 O4 3_646 . . 107.28(9) ? O2 O3 H2n1 3_646 . 2_565 112.6(3) ? O2 O3 H2n2 3_646 . 3_646 64.5(6) ? O2 O3 H2n2 3_646 . 8_646 44.8(5) ? O2 O3 O3 5_555 . 7_665 60.95(7) ? O2 O3 O3 5_555 . 10_646 91.84(8) ? O2 O3 O4 5_555 . . 101.69(9) ? O2 O3 H2n1 5_555 . 2_565 113.7(3) ? O2 O3 H2n2 5_555 . 3_646 127.2(6) ? O2 O3 H2n2 5_555 . 8_646 104.4(5) ? O3 O3 O3 7_665 . 10_646 60.00(7) ? O3 O3 O4 7_665 . . 145.71(10) ? O3 O3 H2n1 7_665 . 2_565 52.9(2) ? O3 O3 H2n2 7_665 . 3_646 122.4(5) ? O3 O3 H2n2 7_665 . 8_646 127.5(6) ? O3 O3 O4 10_646 . . 154.23(11) ? O3 O3 H2n1 10_646 . 2_565 52.9(2) ? O3 O3 H2n2 10_646 . 3_646 62.7(5) ? O3 O3 H2n2 10_646 . 8_646 71.4(6) ? O4 O3 H2n1 . . 2_565 135.3(3) ? O4 O3 H2n2 . . 3_646 91.8(5) ? O4 O3 H2n2 . . 8_646 83.9(6) ? H2n1 O3 H2n2 2_565 . 3_646 87.9(5) ? H2n1 O3 H2n2 2_565 . 8_646 111.0(7) ? H2n2 O3 H2n2 3_646 . 8_646 26.3(8) ? N1' N1 O4 . . . 0 ? N1' N1 O4 . . 6_456 0 ? N1' N1 O4 . . 12_565 0 ? N1' N1 H1n1 . . . 0 ? N1' N1 H1n1 . . 6_456 0 ? N1' N1 H1n1 . . 12_565 0 ? N1' N1 H2n1 . . . 0 ? O4 N1 O4 . . 6_456 98.27(8) ? O4 N1 O4 . . 12_565 98.27(8) ? O4 N1 H1n1 . . . 103(2) ? O4 N1 H1n1 . . 6_456 110(2) ? O4 N1 H1n1 . . 12_565 14(2) ? O4 N1 H2n1 . . . 119.2(7) ? O4 N1 O4 6_456 . 12_565 98.27(8) ? O4 N1 H1n1 6_456 . . 14(2) ? O4 N1 H1n1 6_456 . 6_456 103(2) ? O4 N1 H1n1 6_456 . 12_565 110(2) ? O4 N1 H2n1 6_456 . . 119.2(7) ? O4 N1 H1n1 12_565 . . 110(2) ? O4 N1 H1n1 12_565 . 6_456 14(2) ? O4 N1 H1n1 12_565 . 12_565 103(2) ? O4 N1 H2n1 12_565 . . 119.2(7) ? H1n1 N1 H1n1 . . 6_456 113(3) ? H1n1 N1 H1n1 . . 12_565 113(3) ? H1n1 N1 H2n1 . . . 106(2) ? H1n1 N1 H1n1 6_456 . 12_565 113(3) ? H1n1 N1 H2n1 6_456 . . 106(2) ? H1n1 N1 H2n1 12_565 . . 106(2) ? N1 N1' O4 . . . 0 ? N1 N1' O4 . . 6_456 0 ? N1 N1' O4 . . 12_565 0 ? N1 N1' H1n1 . . . 0 ? N1 N1' H1n1 . . 6_456 0 ? N1 N1' H1n1 . . 12_565 0 ? N1 N1' H2n1 . . . 0 ? O4 N1' O4 . . 6_456 98.27(8) ? O4 N1' O4 . . 12_565 98.27(8) ? O4 N1' H1n1 . . . 103(2) ? O4 N1' H1n1 . . 6_456 110(2) ? O4 N1' H1n1 . . 12_565 14(2) ? O4 N1' H2n1 . . . 119.2(7) ? O4 N1' O4 6_456 . 12_565 98.27(8) ? O4 N1' H1n1 6_456 . . 14(2) ? O4 N1' H1n1 6_456 . 6_456 103(2) ? O4 N1' H1n1 6_456 . 12_565 110(2) ? O4 N1' H2n1 6_456 . . 119.2(7) ? O4 N1' H1n1 12_565 . . 110(2) ? O4 N1' H1n1 12_565 . 6_456 14(2) ? O4 N1' H1n1 12_565 . 12_565 103(2) ? O4 N1' H2n1 12_565 . . 119.2(7) ? H1n1 N1' H1n1 . . 6_456 113(3) ? H1n1 N1' H1n1 . . 12_565 113(3) ? H1n1 N1' H2n1 . . . 106(2) ? H1n1 N1' H1n1 6_456 . 12_565 113(3) ? H1n1 N1' H2n1 6_456 . . 106(2) ? H1n1 N1' H2n1 12_565 . . 106(2) ? O2 N2 O2 . . 5_555 93.51(8) ? O2 N2 O2 . . 9_555 93.51(8) ? O2 N2 N2' . . . 0 ? O2 N2 H1n2 . . . 122.7(8) ? O2 N2 H2n2 . . . 100(2) ? O2 N2 H2n2 . . 5_555 18(2) ? O2 N2 H2n2 . . 9_555 110(2) ? O2 N2 O2 5_555 . 9_555 93.51(8) ? O2 N2 N2' 5_555 . . 0 ? O2 N2 H1n2 5_555 . . 122.7(8) ? O2 N2 H2n2 5_555 . . 110(2) ? O2 N2 H2n2 5_555 . 5_555 100(2) ? O2 N2 H2n2 5_555 . 9_555 18(2) ? O2 N2 N2' 9_555 . . 0 ? O2 N2 H1n2 9_555 . . 122.7(8) ? O2 N2 H2n2 9_555 . . 18(2) ? O2 N2 H2n2 9_555 . 5_555 110(2) ? O2 N2 H2n2 9_555 . 9_555 100(2) ? N2' N2 H1n2 . . . 0 ? N2' N2 H2n2 . . . 0 ? N2' N2 H2n2 . . 5_555 0 ? N2' N2 H2n2 . . 9_555 0 ? H1n2 N2 H2n2 . . . 106(2) ? H1n2 N2 H2n2 . . 5_555 106(2) ? H1n2 N2 H2n2 . . 9_555 106(2) ? H2n2 N2 H2n2 . . 5_555 113(3) ? H2n2 N2 H2n2 . . 9_555 113(3) ? H2n2 N2 H2n2 5_555 . 9_555 113(3) ? O2 N2' O2 . . 5_555 93.51(8) ? O2 N2' O2 . . 9_555 93.51(8) ? O2 N2' N2 . . . 0 ? O2 N2' H1n2 . . . 122.7(8) ? O2 N2' H2n2 . . . 100(2) ? O2 N2' H2n2 . . 5_555 18(2) ? O2 N2' H2n2 . . 9_555 110(2) ? O2 N2' O2 5_555 . 9_555 93.51(8) ? O2 N2' N2 5_555 . . 0 ? O2 N2' H1n2 5_555 . . 122.7(8) ? O2 N2' H2n2 5_555 . . 110(2) ? O2 N2' H2n2 5_555 . 5_555 100(2) ? O2 N2' H2n2 5_555 . 9_555 18(2) ? O2 N2' N2 9_555 . . 0 ? O2 N2' H1n2 9_555 . . 122.7(8) ? O2 N2' H2n2 9_555 . . 18(2) ? O2 N2' H2n2 9_555 . 5_555 110(2) ? O2 N2' H2n2 9_555 . 9_555 100(2) ? N2 N2' H1n2 . . . 0 ? N2 N2' H2n2 . . . 0 ? N2 N2' H2n2 . . 5_555 0 ? N2 N2' H2n2 . . 9_555 0 ? H1n2 N2' H2n2 . . . 106(2) ? H1n2 N2' H2n2 . . 5_555 106(2) ? H1n2 N2' H2n2 . . 9_555 106(2) ? H2n2 N2' H2n2 . . 5_555 113(3) ? H2n2 N2' H2n2 . . 9_555 113(3) ? H2n2 N2' H2n2 5_555 . 9_555 113(3) ? Mg1 O4 Mg1' . . . 0 ? Mg1 O4 S1 . . . 148.07(13) ? Mg1 O4 O1 . . . 159.44(11) ? Mg1 O4 O1 . . 6_456 49.12(6) ? Mg1 O4 O2 . . . 136.81(11) ? Mg1 O4 O3 . . . 115.27(10) ? Mg1 O4 N1 . . . 98.03(8) ? Mg1 O4 N1' . . . 98.03(8) ? Mg1 O4 H1n1 . . 12_565 98.8(8) ? Mg1' O4 S1 . . . 148.07(13) ? Mg1' O4 O1 . . . 159.44(11) ? Mg1' O4 O1 . . 6_456 49.12(6) ? Mg1' O4 O2 . . . 136.81(11) ? Mg1' O4 O3 . . . 115.27(10) ? Mg1' O4 N1 . . . 98.03(8) ? Mg1' O4 N1' . . . 98.03(8) ? Mg1' O4 H1n1 . . 12_565 98.8(8) ? S1 O4 O1 . . . 35.74(7) ? S1 O4 O1 . . 6_456 127.34(12) ? S1 O4 O2 . . . 34.76(7) ? S1 O4 O3 . . . 34.52(7) ? S1 O4 N1 . . . 109.42(11) ? S1 O4 N1' . . . 109.42(11) ? S1 O4 H1n1 . . 12_565 110.0(8) ? O1 O4 O1 . . 6_456 110.72(10) ? O1 O4 O2 . . . 60.21(8) ? O1 O4 O3 . . . 59.28(8) ? O1 O4 N1 . . . 73.79(8) ? O1 O4 N1' . . . 73.79(8) ? O1 O4 H1n1 . . 12_565 74.8(8) ? O1 O4 O2 6_456 . . 159.95(11) ? O1 O4 O3 6_456 . . 100.72(9) ? O1 O4 N1 6_456 . . 68.39(7) ? O1 O4 N1' 6_456 . . 68.39(7) ? O1 O4 H1n1 6_456 . 12_565 72.4(8) ? O2 O4 O3 . . . 59.24(8) ? O2 O4 N1 . . . 120.69(10) ? O2 O4 N1' . . . 120.69(10) ? O2 O4 H1n1 . . 12_565 118.0(8) ? O3 O4 N1 . . . 124.42(10) ? O3 O4 N1' . . . 124.42(10) ? O3 O4 H1n1 . . 12_565 127.9(8) ? N1 O4 N1' . . . 0 ? N1 O4 H1n1 . . 12_565 5.3(8) ? N1' O4 H1n1 . . 12_565 5.3(8) ? S1 H1n1 O1 6_456 . 5_455 101.7(7) ? S1 H1n1 O1 6_456 . 6_456 29.3(3) ? S1 H1n1 O1 6_456 . 12_565 81.4(6) ? S1 H1n1 O2 6_456 . 2_564 70.6(6) ? S1 H1n1 N1 6_456 . . 145(3) ? S1 H1n1 N1' 6_456 . . 145(3) ? S1 H1n1 O4 6_456 . 6_456 27.7(4) ? S1 H1n1 H1n1 6_456 . 6_456 138(2) ? S1 H1n1 H1n1 6_456 . 12_565 113.7(18) ? S1 H1n1 H2n1 6_456 . . 158.3(19) ? O1 H1n1 O1 5_455 . 6_456 131.0(8) ? O1 H1n1 O1 5_455 . 12_565 64.8(6) ? O1 H1n1 O2 5_455 . 2_564 86.4(8) ? O1 H1n1 N1 5_455 . . 111(2) ? O1 H1n1 N1' 5_455 . . 111(2) ? O1 H1n1 O4 5_455 . 6_456 74.6(7) ? O1 H1n1 H1n1 5_455 . 6_456 89.8(19) ? O1 H1n1 H1n1 5_455 . 12_565 144.1(19) ? O1 H1n1 H2n1 5_455 . . 90.2(15) ? O1 H1n1 O1 6_456 . 12_565 96.7(8) ? O1 H1n1 O2 6_456 . 2_564 75.9(7) ? O1 H1n1 N1 6_456 . . 118(2) ? O1 H1n1 N1' 6_456 . . 118(2) ? O1 H1n1 O4 6_456 . 6_456 56.8(6) ? O1 H1n1 H1n1 6_456 . 6_456 126(2) ? O1 H1n1 H1n1 6_456 . 12_565 84.7(17) ? O1 H1n1 H2n1 6_456 . . 135.1(17) ? O1 H1n1 O2 12_565 . 2_564 134.7(8) ? O1 H1n1 N1 12_565 . . 101(2) ? O1 H1n1 N1' 12_565 . . 101(2) ? O1 H1n1 O4 12_565 . 6_456 64.2(6) ? O1 H1n1 H1n1 12_565 . 6_456 67.7(16) ? O1 H1n1 H1n1 12_565 . 12_565 114(2) ? O1 H1n1 H2n1 12_565 . . 120.3(17) ? O2 H1n1 N1 2_564 . . 123(2) ? O2 H1n1 N1' 2_564 . . 123(2) ? O2 H1n1 O4 2_564 . 6_456 75.2(8) ? O2 H1n1 H1n1 2_564 . 6_456 150.6(19) ? O2 H1n1 H1n1 2_564 . 12_565 110.0(19) ? O2 H1n1 H2n1 2_564 . . 92.3(15) ? N1 H1n1 N1' . . . 0 ? N1 H1n1 O4 . . 6_456 161(3) ? N1 H1n1 H1n1 . . 6_456 33.7(17) ? N1 H1n1 H1n1 . . 12_565 33.7(15) ? N1 H1n1 H2n1 . . . 36.8(11) ? N1' H1n1 O4 . . 6_456 161(3) ? N1' H1n1 H1n1 . . 6_456 33.7(17) ? N1' H1n1 H1n1 . . 12_565 33.7(15) ? N1' H1n1 H2n1 . . . 36.8(11) ? O4 H1n1 H1n1 6_456 . 6_456 132(2) ? O4 H1n1 H1n1 6_456 . 12_565 139(2) ? O4 H1n1 H2n1 6_456 . . 161(2) ? H1n1 H1n1 H1n1 6_456 . 12_565 60(2) ? H1n1 H1n1 H2n1 6_456 . . 58.5(16) ? H1n1 H1n1 H2n1 12_565 . . 58.5(14) ? O3 H2n1 O3 2_564 . 5_455 74.1(3) ? O3 H2n1 O3 2_564 . 11_466 74.1(3) ? O3 H2n1 N1 2_564 . . 135.9(9) ? O3 H2n1 N1' 2_564 . . 135.9(9) ? O3 H2n1 H1n1 2_564 . . 110.5(14) ? O3 H2n1 H1n1 2_564 . 6_456 172.9(14) ? O3 H2n1 H1n1 2_564 . 12_565 112.0(14) ? O3 H2n1 O3 5_455 . 11_466 74.1(3) ? O3 H2n1 N1 5_455 . . 135.9(9) ? O3 H2n1 N1' 5_455 . . 135.9(9) ? O3 H2n1 H1n1 5_455 . . 112.0(14) ? O3 H2n1 H1n1 5_455 . 6_456 110.5(14) ? O3 H2n1 H1n1 5_455 . 12_565 172.9(14) ? O3 H2n1 N1 11_466 . . 135.9(9) ? O3 H2n1 N1' 11_466 . . 135.9(9) ? O3 H2n1 H1n1 11_466 . . 172.9(14) ? O3 H2n1 H1n1 11_466 . 6_456 112.0(14) ? O3 H2n1 H1n1 11_466 . 12_565 110.5(14) ? N1 H2n1 N1' . . . 0 ? N1 H2n1 H1n1 . . . 37.1(14) ? N1 H2n1 H1n1 . . 6_456 37.1(14) ? N1 H2n1 H1n1 . . 12_565 37.1(14) ? N1' H2n1 H1n1 . . . 37.1(14) ? N1' H2n1 H1n1 . . 6_456 37.1(14) ? N1' H2n1 H1n1 . . 12_565 37.1(14) ? H1n1 H2n1 H1n1 . . 6_456 63.0(19) ? H1n1 H2n1 H1n1 . . 12_565 63.0(19) ? H1n1 H2n1 H1n1 6_456 . 12_565 63.0(19) ? O1 H1n2 O1 3_656 . 7_665 102.4(3) ? O1 H1n2 O1 3_656 . 11_566 102.4(3) ? O1 H1n2 N2 3_656 . . 115.8(9) ? O1 H1n2 N2' 3_656 . . 115.8(9) ? O1 H1n2 H2n2 3_656 . . 83.3(15) ? O1 H1n2 H2n2 3_656 . 5_555 109.5(15) ? O1 H1n2 H2n2 3_656 . 9_555 145.5(15) ? O1 H1n2 O1 7_665 . 11_566 102.4(3) ? O1 H1n2 N2 7_665 . . 115.8(9) ? O1 H1n2 N2' 7_665 . . 115.8(9) ? O1 H1n2 H2n2 7_665 . . 145.5(15) ? O1 H1n2 H2n2 7_665 . 5_555 83.3(15) ? O1 H1n2 H2n2 7_665 . 9_555 109.5(15) ? O1 H1n2 N2 11_566 . . 115.8(9) ? O1 H1n2 N2' 11_566 . . 115.8(9) ? O1 H1n2 H2n2 11_566 . . 109.5(15) ? O1 H1n2 H2n2 11_566 . 5_555 145.5(15) ? O1 H1n2 H2n2 11_566 . 9_555 83.3(15) ? N2 H1n2 N2' . . . 0 ? N2 H1n2 H2n2 . . . 37.1(15) ? N2 H1n2 H2n2 . . 5_555 37.1(15) ? N2 H1n2 H2n2 . . 9_555 37.1(15) ? N2' H1n2 H2n2 . . . 37.1(15) ? N2' H1n2 H2n2 . . 5_555 37.1(15) ? N2' H1n2 H2n2 . . 9_555 37.1(15) ? H2n2 H1n2 H2n2 . . 5_555 63(2) ? H2n2 H1n2 H2n2 . . 9_555 63(2) ? H2n2 H1n2 H2n2 5_555 . 9_555 63(2) ? O1 H2n2 O2 3_656 . 9_555 99.6(10) ? O1 H2n2 O3 3_656 . 3_656 48.4(5) ? O1 H2n2 O3 3_656 . 11_566 91.6(9) ? O1 H2n2 N2 3_656 . . 104(2) ? O1 H2n2 N2' 3_656 . . 104(2) ? O1 H2n2 H1n2 3_656 . . 71.2(14) ? O1 H2n2 H2n2 3_656 . 5_555 100.7(19) ? O1 H2n2 H2n2 3_656 . 9_555 129.2(19) ? O2 H2n2 O3 9_555 . 3_656 98.6(10) ? O2 H2n2 O3 9_555 . 11_566 73.6(7) ? O2 H2n2 N2 9_555 . . 156(3) ? O2 H2n2 N2' 9_555 . . 156(3) ? O2 H2n2 H1n2 9_555 . . 164(2) ? O2 H2n2 H2n2 9_555 . 5_555 137(2) ? O2 H2n2 H2n2 9_555 . 9_555 127(2) ? O3 H2n2 O3 3_656 . 11_566 138.2(11) ? O3 H2n2 N2 3_656 . . 94(2) ? O3 H2n2 N2' 3_656 . . 94(2) ? O3 H2n2 H1n2 3_656 . . 85.0(14) ? O3 H2n2 H2n2 3_656 . 5_555 69.0(17) ? O3 H2n2 H2n2 3_656 . 9_555 127.3(19) ? O3 H2n2 N2 11_566 . . 109(3) ? O3 H2n2 N2' 11_566 . . 109(3) ? O3 H2n2 H1n2 11_566 . . 93.4(16) ? O3 H2n2 H2n2 11_566 . 5_555 143(2) ? O3 H2n2 H2n2 11_566 . 9_555 84.8(19) ? N2 H2n2 N2' . . . 0 ? N2 H2n2 H1n2 . . . 37.1(12) ? N2 H2n2 H2n2 . . 5_555 33.6(16) ? N2 H2n2 H2n2 . . 9_555 33.6(18) ? N2' H2n2 H1n2 . . . 37.1(12) ? N2' H2n2 H2n2 . . 5_555 33.6(16) ? N2' H2n2 H2n2 . . 9_555 33.6(18) ? H1n2 H2n2 H2n2 . . 5_555 58.5(15) ? H1n2 H2n2 H2n2 . . 9_555 58.5(17) ? H2n2 H2n2 H2n2 5_555 . 9_555 60(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1n1 O1 . . 5_455 0.83(2) 2.79(3) 3.175(3) 111(2) ? N1 H1n1 O1 . . 6_456 0.83(2) 2.74(3) 3.207(3) 118(2) ? N1 H1n1 O2 . . 2_564 0.83(2) 2.88(3) 3.396(3) 123(2) ? N1 H1n1 O4 . . 6_456 0.83(2) 2.12(2) 2.917(3) 161(3) ? N1' H1n1 O1 . . 5_455 0.83(2) 2.79(3) 3.175(3) 111(2) ? N1' H1n1 O1 . . 6_456 0.83(2) 2.74(3) 3.207(3) 118(2) ? N1' H1n1 O2 . . 2_564 0.83(2) 2.88(3) 3.396(3) 123(2) ? N1' H1n1 O4 . . 6_456 0.83(2) 2.12(2) 2.917(3) 161(3) ? N1 H2n1 O3 . . 2_564 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N1 H2n1 O3 . . 5_455 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N1 H2n1 O3 . . 11_466 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N1' H2n1 O3 . . 2_564 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N1' H2n1 O3 . . 5_455 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N1' H2n1 O3 . . 11_466 0.821(10) 2.422(10) 3.065(3) 135.9(9) ? N2 H1n2 O1 . . 3_656 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2 H1n2 O1 . . 7_665 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2 H1n2 O1 . . 11_566 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2' H1n2 O1 . . 3_656 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2' H1n2 O1 . . 7_665 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2' H1n2 O1 . . 11_566 0.774(10) 2.728(10) 3.144(3) 115.8(9) ? N2 H2n2 O1 . . 3_656 0.78(2) 2.86(3) 3.144(3) 104(2) ? N2 H2n2 O2 . . 9_555 0.78(2) 2.18(2) 2.907(3) 156(3) ? N2 H2n2 O3 . . 11_566 0.78(2) 2.73(3) 3.068(3) 109(3) ? N2' H2n2 O1 . . 3_656 0.78(2) 2.86(3) 3.144(3) 104(2) ? N2' H2n2 O2 . . 9_555 0.78(2) 2.18(2) 2.907(3) 156(3) ? N2' H2n2 O3 . . 11_566 0.78(2) 2.73(3) 3.068(3) 109(3) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 1 14.29 16.63 1.80 o 1 1 1 7819.68 8708.32 125.22 o -1 1 1 7753.88 8263.87 122.60 o 0 0 2 9.00 13.13 1.67 o 1 0 2 452.01 504.02 8.84 o 0 1 2 3531.30 4124.12 57.62 o 1 1 2 4516.10 4654.41 64.68 o -1 1 2 4810.01 4795.72 66.52 o 0 2 2 1542.19 1664.25 24.69 o 1 2 2 2592.40 2767.89 39.83 o -1 2 2 2478.37 2538.82 36.51 o 2 2 2 309.64 322.96 6.84 o -2 2 2 293.14 296.51 8.37 o 1 0 3 26466.50 26704.10 362.02 o 2 0 3 2172.14 2092.98 31.26 o 0 1 3 28501.90 28289.10 381.05 o 1 1 3 4072.95 4113.89 58.44 o -1 1 3 3937.91 3869.68 54.94 o 2 1 3 11517.00 11175.30 153.56 o -2 1 3 11464.20 10835.10 147.94 o 0 2 3 3380.62 3153.27 45.31 o 1 2 3 6914.75 6616.81 91.57 o -1 2 3 6784.89 6357.60 87.82 o 2 2 3 1121.64 1054.62 17.56 o -2 2 3 1265.99 1136.24 18.83 o 0 3 3 352.02 335.29 3.38 o 1 3 3 989.43 982.33 16.79 o -1 3 3 834.49 818.93 14.39 o 2 3 3 991.70 1144.69 18.65 o -2 3 3 969.04 1080.53 18.28 o 3 3 3 6675.13 7054.89 110.23 o -3 3 3 6932.61 6923.48 112.52 o 0 0 4 845.83 870.01 17.40 o 1 0 4 69.27 141.35 3.79 o 2 0 4 540.30 449.01 3.62 o 3 0 4 5459.22 5659.98 80.53 o 0 1 4 598.53 575.26 10.94 o 1 1 4 163.54 165.60 3.61 o -1 1 4 147.63 148.43 3.87 o 2 1 4 1141.77 1159.32 19.70 o -2 1 4 1000.34 1010.22 17.37 o 3 1 4 3667.26 3559.18 52.60 o -3 1 4 3559.94 3404.35 49.85 o 0 2 4 4.92 6.09 1.84 o 1 2 4 986.09 1024.45 17.54 o -1 2 4 1170.00 1203.26 19.84 o 2 2 4 6448.33 6548.33 92.41 o -2 2 4 6535.77 6486.03 91.11 o 3 2 4 6237.44 6226.50 88.27 o -3 2 4 6194.25 6085.44 86.96 o 0 3 4 864.77 861.72 15.52 o 1 3 4 2594.86 2611.59 39.41 o -1 3 4 2467.38 2488.49 37.80 o 2 3 4 905.32 921.04 16.22 o -2 3 4 917.46 908.84 15.90 o 3 3 4 183.17 196.86 4.61 o -3 3 4 184.19 191.84 5.08 o 0 4 4 125.90 126.74 4.13 o 1 4 4 8340.35 8327.85 117.40 o -1 4 4 8329.31 8343.70 116.95 o 2 4 4 79.02 75.66 3.38 o -2 4 4 71.60 65.77 3.41 o 3 4 4 786.19 808.41 15.34 o -3 4 4 685.72 686.05 5.05 o 4 4 4 3983.93 3918.53 72.63 o -4 4 4 3975.86 3789.25 69.60 o 1 0 5 9.51 26.86 2.64 o 2 0 5 253.51 267.84 5.07 o 3 0 5 1321.41 1315.55 23.12 o 4 0 5 189.81 190.18 5.27 o 0 1 5 262.11 235.38 4.80 o 1 1 5 1274.22 1337.43 23.01 o -1 1 5 1371.89 1405.74 23.84 o 2 1 5 1348.35 1348.80 23.17 o -2 1 5 1306.23 1283.37 22.71 o 3 1 5 526.12 490.45 5.91 o -3 1 5 540.00 501.74 4.47 o 4 1 5 921.30 896.46 3.74 o -4 1 5 873.68 845.51 16.37 o 0 2 5 9455.18 9761.82 136.55 o 1 2 5 2489.69 2580.42 39.88 o -1 2 5 2425.25 2500.56 38.36 o 2 2 5 3526.12 3559.02 52.80 o -2 2 5 3452.32 3419.87 51.19 o 3 2 5 4290.35 4287.60 62.84 o -3 2 5 4356.02 4186.97 61.58 o 4 2 5 2508.71 2474.56 39.46 o -4 2 5 2541.39 2472.61 39.11 o 0 3 5 5565.52 5294.25 77.17 o 1 3 5 79.88 68.46 3.58 o -1 3 5 65.20 52.64 3.22 o 2 3 5 4018.99 4177.67 62.10 o -2 3 5 4149.04 4153.27 61.77 o 3 3 5 1086.65 1133.11 20.87 o -3 3 5 1149.23 1149.14 20.50 o 4 3 5 1249.28 1288.06 24.11 o -4 3 5 1306.10 1305.18 23.86 o 0 4 5 458.27 441.44 6.59 o 1 4 5 2981.68 2906.47 45.62 o -1 4 5 3060.50 2956.41 45.03 o 2 4 5 2654.68 2675.18 42.64 o -2 4 5 2475.01 2471.94 39.85 o 3 4 5 1610.50 1642.50 28.73 o -3 4 5 1604.21 1572.66 27.40 o 4 4 5 726.22 730.26 9.55 o -4 4 5 692.43 655.33 8.73 o 0 5 5 238.26 242.07 6.52 o 1 5 5 409.03 408.88 7.57 o -1 5 5 372.58 363.65 7.61 o 2 5 5 1788.17 1774.39 31.50 o -2 5 5 1735.26 1732.41 30.55 o 3 5 5 923.00 904.62 9.28 o -3 5 5 899.29 858.02 6.44 o 4 5 5 549.22 554.30 11.62 o -4 5 5 550.91 539.41 10.33 o 5 5 5 8954.96 8943.59 171.03 o -5 5 5 8783.67 8683.29 156.30 o 0 0 6 403.35 365.83 9.20 o 1 0 6 3891.11 4078.90 61.64 o 2 0 6 3993.62 4225.28 63.98 o 3 0 6 681.76 675.24 5.97 o 4 0 6 2804.07 2757.65 44.20 o 5 0 6 2201.64 2267.15 39.54 o 0 1 6 1496.47 1410.95 24.33 o 1 1 6 7986.65 8055.43 114.72 o -1 1 6 7792.85 7827.48 111.80 o 2 1 6 2756.25 2735.56 43.24 o -2 1 6 2711.38 2712.97 43.75 o 3 1 6 6747.42 6931.12 100.94 o -3 1 6 6800.71 6942.70 100.10 o 4 1 6 161.02 176.95 6.32 o -4 1 6 152.38 157.28 5.71 o 5 1 6 264.13 260.51 7.96 o -5 1 6 279.53 269.06 7.95 o 0 2 6 3458.80 3527.34 55.29 o 1 2 6 1185.68 1246.93 23.76 o -1 2 6 1236.53 1282.34 23.60 o 2 2 6 1111.20 1119.51 21.38 o -2 2 6 1118.37 1118.53 20.66 o 3 2 6 4137.71 4121.30 64.25 o -3 2 6 4201.02 4146.92 62.73 o 4 2 6 3782.56 3720.58 58.24 o -4 2 6 3670.03 3570.81 55.47 o 5 2 6 124.65 141.38 6.30 o -5 2 6 73.95 74.29 5.45 o 0 3 6 6318.86 6512.89 95.35 o 1 3 6 1443.45 1410.48 26.13 o -1 3 6 1486.21 1464.90 26.08 o 2 3 6 1474.93 1452.75 27.24 o -2 3 6 1334.80 1303.60 23.61 o 3 3 6 43.38 52.48 4.09 o -3 3 6 44.72 52.69 4.20 o 4 3 6 1570.44 1583.90 30.60 o -4 3 6 1733.70 1699.92 31.86 o 5 3 6 894.33 913.32 10.26 o -5 3 6 1036.17 1018.36 9.42 o 0 4 6 2429.11 2308.49 38.69 o 1 4 6 2169.56 2053.76 35.15 o -1 4 6 2233.20 2155.17 36.56 o 2 4 6 895.22 859.39 8.68 o -2 4 6 820.71 769.64 5.93 o 3 4 6 1171.62 1146.99 6.22 o -3 4 6 1266.87 1218.87 24.07 o 4 4 6 524.86 535.99 10.60 o -4 4 6 549.43 549.38 9.70 o 5 4 6 816.50 821.16 14.39 o -5 4 6 819.23 793.49 11.42 o 0 5 6 48.09 34.45 3.90 o 1 5 6 2991.09 2964.78 48.80 o -1 5 6 3052.77 3015.70 50.07 o 2 5 6 2605.15 2536.85 43.48 o -2 5 6 2698.08 2616.25 43.84 o 3 5 6 69.89 62.58 5.38 o -3 5 6 50.94 38.93 4.47 o 4 5 6 1108.89 1112.13 13.01 o -4 5 6 1216.31 1175.38 10.53 o 5 5 6 1608.70 1617.34 14.95 o -5 5 6 1636.01 1624.34 5.89 o 0 6 6 1065.80 1126.43 10.31 o 1 6 6 138.93 136.30 6.92 o -1 6 6 118.85 115.40 6.42 o 2 6 6 27.10 23.81 4.13 o -2 6 6 19.98 15.49 4.22 o 3 6 6 80.58 70.38 5.76 o -3 6 6 66.11 63.00 5.83 o 4 6 6 1483.45 1502.72 16.18 o -4 6 6 1532.66 1561.88 12.33 o 5 6 6 933.48 924.59 18.64 o -5 6 6 914.57 928.34 15.68 o 6 6 6 753.34 792.07 35.28 o -6 6 6 742.55 775.08 33.20 o 1 0 7 472.74 505.42 9.08 o 2 0 7 110.88 99.60 5.52 o 3 0 7 47.46 51.75 4.57 o 4 0 7 3710.44 3846.44 60.89 o 5 0 7 1818.21 1808.69 34.19 o 6 0 7 90.64 85.87 6.63 o 0 1 7 1102.05 1112.57 21.80 o 1 1 7 598.48 542.70 9.14 o -1 1 7 647.06 612.25 7.20 o 2 1 7 2789.91 2935.01 48.10 o -2 1 7 2785.70 2920.14 47.58 o 3 1 7 5797.91 5992.96 90.01 o -3 1 7 5896.05 6038.86 89.40 o 4 1 7 1215.45 1207.06 8.38 o -4 1 7 1100.64 1096.84 7.17 o 5 1 7 1750.38 1734.79 33.59 o -5 1 7 1728.21 1754.35 33.31 o 6 1 7 124.64 123.43 7.54 o -6 1 7 133.06 121.49 7.31 o 0 2 7 8121.98 7996.86 116.04 o 1 2 7 952.46 932.85 6.52 o -1 2 7 890.39 875.16 6.95 o 2 2 7 2671.04 2701.18 45.50 o -2 2 7 2654.03 2680.49 44.74 o 3 2 7 219.24 215.90 7.61 o -3 2 7 221.48 218.16 7.74 o 4 2 7 1560.45 1594.60 30.89 o -4 2 7 1452.11 1443.17 28.47 o 5 2 7 1681.91 1734.43 34.11 o -5 2 7 1699.86 1708.11 4.75 o 6 2 7 987.74 1019.73 13.26 o -6 2 7 1018.93 1033.93 13.45 o 0 3 7 965.19 963.91 8.58 o 1 3 7 447.79 472.76 8.35 o -1 3 7 399.27 421.57 8.31 o 2 3 7 188.04 178.06 6.76 o -2 3 7 216.56 210.15 7.34 o 3 3 7 1968.40 1998.51 35.67 o -3 3 7 1869.38 1883.27 34.94 o 4 3 7 614.46 578.88 11.24 o -4 3 7 587.14 539.85 11.14 o 5 3 7 1653.90 1648.89 7.22 o -5 3 7 1619.66 1604.88 10.14 o 6 3 7 475.23 506.82 12.99 o -6 3 7 410.81 408.57 13.37 o 0 4 7 653.48 645.46 10.16 o 1 4 7 319.31 334.80 9.32 o -1 4 7 331.86 329.51 9.13 o 2 4 7 178.39 177.07 7.24 o -2 4 7 171.34 171.22 7.05 o 3 4 7 2820.63 2879.19 49.88 o -3 4 7 2720.28 2770.68 48.09 o 4 4 7 127.62 120.97 7.63 o -4 4 7 142.35 139.26 6.96 o 5 4 7 382.27 364.35 12.31 o -5 4 7 410.38 374.74 11.63 o 6 4 7 555.73 554.79 15.85 o -6 4 7 553.16 555.80 15.76 o 0 5 7 93.54 85.79 5.97 o 1 5 7 1586.44 1703.39 33.32 o -1 5 7 1713.37 1839.07 34.83 o 2 5 7 2329.60 2342.09 42.21 o -2 5 7 2331.95 2334.84 41.39 o 3 5 7 442.81 431.34 12.09 o -3 5 7 436.12 417.58 11.26 o 4 5 7 931.36 922.18 15.83 o -4 5 7 972.83 962.35 16.19 o 5 5 7 288.55 287.84 12.25 o -5 5 7 268.93 264.16 11.85 o 6 5 7 2133.28 2140.90 19.17 o -6 5 7 2085.08 2098.37 20.66 o 0 6 7 788.19 748.27 12.43 o 1 6 7 551.83 556.12 12.61 o -1 6 7 582.55 572.23 11.84 o 2 6 7 1065.14 1064.62 12.42 o -2 6 7 891.08 902.88 13.87 o 3 6 7 334.00 356.53 12.93 o -3 6 7 375.64 369.59 12.76 o 4 6 7 1616.67 1665.21 17.85 o -4 6 7 1648.91 1706.32 15.92 o 5 6 7 675.43 627.61 16.87 o -5 6 7 684.77 656.54 17.33 o 6 6 7 153.65 152.78 10.76 o -6 6 7 168.05 156.74 11.01 o 0 7 7 563.14 541.20 13.16 o 1 7 7 591.29 554.04 14.10 o -1 7 7 595.60 553.60 13.74 o 2 7 7 2359.49 2328.07 45.28 o -2 7 7 2270.32 2231.48 43.56 o 3 7 7 210.34 192.18 10.80 o -3 7 7 168.17 157.31 9.52 o 4 7 7 41.73 49.29 6.90 o -4 7 7 41.42 50.85 7.26 o 5 7 7 347.11 351.01 15.23 o -5 7 7 342.00 340.83 15.50 o 6 7 7 164.89 167.98 11.96 o -6 7 7 169.96 157.31 12.33 o 7 7 7 1500.57 1505.62 61.56 o -7 7 7 1597.18 1713.34 79.08 o 0 0 8 596.83 627.84 17.96 o 1 0 8 133.88 119.44 6.46 o 2 0 8 2720.36 2708.96 47.04 o 3 0 8 1643.58 1645.66 32.62 o 4 0 8 164.38 160.83 8.25 o 5 0 8 417.13 430.17 12.72 o 6 0 8 934.76 904.59 16.67 o 7 0 8 386.40 402.67 13.52 o 0 1 8 3.03 3.24 3.70 < 1 1 8 201.57 203.83 8.02 o -1 1 8 206.46 215.70 8.43 o 2 1 8 221.38 211.78 8.67 o -2 1 8 252.29 246.75 9.33 o 3 1 8 1316.15 1326.04 12.55 o -3 1 8 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11 274.82 274.11 14.54 o 1 4 11 571.81 583.16 18.91 o -1 4 11 527.65 539.64 19.57 o 2 4 11 189.76 167.62 11.91 o -2 4 11 177.14 165.37 12.71 o 3 4 11 1026.22 1079.05 24.54 o -3 4 11 1034.67 1076.95 27.01 o 4 4 11 511.20 528.48 21.36 o -4 4 11 457.22 468.48 23.15 o 5 4 11 17.80 23.00 11.21 < -5 4 11 18.98 29.17 15.28 < -6 4 11 72.66 16.27 26.21 < 0 5 11 740.62 767.02 21.82 o 1 5 11 318.63 347.18 16.53 o -1 5 11 290.60 276.93 15.10 o 2 5 11 58.68 62.97 9.87 o -2 5 11 63.48 52.12 9.03 o 3 5 11 183.96 192.98 14.52 o -3 5 11 183.29 186.79 15.18 o 4 5 11 73.92 75.22 15.92 o -4 5 11 61.56 56.29 16.17 o 5 5 11 478.88 535.96 56.93 o -5 5 11 430.13 363.89 75.07 o 0 6 11 66.80 56.16 9.29 o 1 6 11 196.74 183.94 14.02 o -1 6 11 204.66 192.93 13.84 o 2 6 11 893.51 873.69 34.03 o -2 6 11 973.98 977.77 34.11 o 3 6 11 520.03 546.07 36.02 o -3 6 11 483.56 522.67 42.42 o 4 6 11 517.30 550.03 81.17 o 0 7 11 45.44 52.56 24.96 < 1 7 11 384.37 381.22 70.89 o -1 7 11 346.81 364.80 37.46 o 2 7 11 187.95 176.27 38.50 o -2 7 11 165.05 189.69 63.19 < 0 0 12 598.15 578.42 28.92 o 1 0 12 1921.87 1901.66 22.57 o 2 0 12 37.04 40.77 7.46 o 3 0 12 13.24 29.35 9.16 o 4 0 12 2053.65 2074.02 29.16 o 5 0 12 0.80 -14.25 11.94 < 0 1 12 16.01 19.27 7.92 < 1 1 12 438.95 429.81 17.28 o -1 1 12 455.21 426.00 18.92 o 2 1 12 216.18 192.85 12.51 o -2 1 12 210.90 196.60 13.61 o 3 1 12 274.23 291.83 15.30 o -3 1 12 268.41 256.18 15.37 o 4 1 12 208.98 227.92 16.95 o -4 1 12 242.62 244.97 17.48 o 5 1 12 148.25 97.65 31.98 o -5 1 12 169.36 158.58 24.54 o 0 2 12 353.94 364.07 17.49 o 1 2 12 351.13 343.71 15.71 o -1 2 12 382.78 350.29 17.33 o 2 2 12 227.78 210.72 14.28 o -2 2 12 258.47 248.23 15.80 o 3 2 12 36.15 22.69 8.75 < -3 2 12 32.39 21.21 8.54 < 4 2 12 108.76 109.67 15.92 o -4 2 12 107.77 101.31 17.05 o -5 2 12 146.07 140.32 47.15 < 0 3 12 973.22 1017.24 25.89 o 1 3 12 67.95 63.98 9.90 o -1 3 12 58.49 67.89 10.78 o 2 3 12 233.11 233.08 16.30 o -2 3 12 253.74 244.14 15.41 o 3 3 12 319.35 331.69 20.34 o -3 3 12 323.34 301.46 21.62 o 4 3 12 626.41 650.69 36.51 o -4 3 12 604.59 587.33 47.37 o 0 4 12 279.52 275.33 17.14 o 1 4 12 111.94 139.00 14.06 o -1 4 12 83.39 93.41 13.16 o 2 4 12 1115.46 1186.39 47.16 o -2 4 12 1147.29 1177.82 46.68 o 3 4 12 44.59 17.25 19.81 < -3 4 12 55.99 72.55 21.73 o 4 4 12 3.87 -16.37 30.33 < 0 5 12 37.10 11.63 12.15 < 1 5 12 12.12 25.67 21.16 < -1 5 12 24.15 32.43 14.60 < 2 5 12 102.10 62.22 37.37 < 1 0 13 2.98 1.01 14.32 < 2 0 13 1626.44 1814.39 96.98 o 0 1 13 49.54 4.77 15.70 < 1 1 13 378.20 382.28 32.75 o -1 1 13 367.20 312.89 43.78 o 2 1 13 543.12 646.28 50.24 o 0 2 13 87.04 34.87 22.50 < 1 2 13 518.27 329.67 68.56 o -1 2 13 536.09 344.41 62.81 o loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ?