#=======================================================================
data_global
_audit_update_record
;
2018-07-07 # Formatted by publCIF
;
#=======================================================================
_audit_creation_method 'Jana2006 Version : 30/06/2018'
# 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.
Flack, H. D. (1983). Acta Cryst. A39, 876--881.
;
_publ_section_figure_captions
;
;
_publ_section_table_legends
?
#=======================================================================
data_I
_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 'As3 Mn1 S6 Tl1'
_chemical_formula_weight 676.4
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration ?
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'P 3 1 c'
_symmetry_space_group_name_Hall 'P 3;-2c'
_symmetry_Int_Tables_number 159
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,z+1/2
5 x-y,-y,z+1/2
6 -x,-x+y,z+1/2
_cell_length_a 9.6392(2)
_cell_length_b 9.6392(2)
_cell_length_c 6.4560(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 519.49(12)
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
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z 2
_cell_measurement_reflns_used 3694
_cell_measurement_theta_min 3.97
_cell_measurement_theta_max 26.22
_cell_measurement_temperature 294(17)
_cell_special_details
?
_exptl_crystal_density_diffrn 4.3245
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 602
_exptl_absorpt_coefficient_mu 27.324
_exptl_crystal_description ?
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_exptl_crystal_size_rad ?
_exptl_crystal_colour ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min 0.366
_exptl_absorpt_correction_T_max 1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
#=======================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details ?
_diffrn_ambient_temperature 284
_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 home/near, AtlasS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measurement_method '\w scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number 5407
_diffrn_reflns_theta_min 3.99
_diffrn_reflns_theta_max 26.47
_diffrn_reflns_theta_full 26.41
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents 0.048
_diffrn_reflns_av_unetI/netI 0.015
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_limit_l_max 8
_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 689
_reflns_number_gt 679
_reflns_threshold_expression 'I>3\s(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0178
_refine_ls_wR_factor_gt 0.0412
_refine_ls_R_factor_all 0.0183
_refine_ls_wR_factor_ref 0.0414
_refine_ls_goodness_of_fit_ref 1.32
_refine_ls_goodness_of_fit_gt 1.32
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 689
_refine_ls_number_parameters 31
_refine_ls_number_restraints 0
_refine_ls_number_constraints 4
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)'
_refine_ls_hydrogen_treatment ?
_refine_ls_shift/su_max 0.0476
_refine_ls_shift/su_mean 0.0165
_refine_diff_density_max 0.76
_refine_diff_density_min -0.33
_refine_ls_extinction_method 'none'
_refine_ls_extinction_coef ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details
; 332 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack -0.015(7)
_refine_ls_abs_structure_Rogers ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As 0.0499 2.0058
'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283
'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'
Tl -2.8358 9.6688
'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection
'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement
'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction
'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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
? ? ? ? ? ?
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
Tl1 Tl 0.666667 0.333333 0.4582(2) Uani 0.03489(13) 2 1 d . . .
As1 As 0.62288(7) -0.08195(7) 0.5338(2) Uani 0.0231(2) 6 1 d . . .
Mn1 Mn 1 0 0.2384(3) Uani 0.0233(4) 2 1 d . . .
S1 S 0.87194(19) 0.12007(18) 0.4861(3) Uani 0.0230(6) 6 1 d . . .
S2 S 0.529516 0.03645 0.763361 Uani 0.0277(7) 6 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
Tl1 Tl 0.03481(16) 0.03481(16) 0.0350(3) 0.01740(8) 0 0
As1 As 0.0235(3) 0.0242(3) 0.0214(3) 0.0117(2) -0.0008(2) -0.0001(2)
Mn1 Mn 0.0248(5) 0.0248(5) 0.0204(8) 0.0124(2) 0 0
S1 S 0.0233(7) 0.0247(7) 0.0234(6) 0.0136(6) 0.0000(5) 0.0001(6)
S2 S 0.0272(8) 0.0394(9) 0.0224(8) 0.0210(7) 0.0012(6) 0.0030(6)
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
Tl1 As1 . . 3.8407(8) ?
Tl1 As1 . 2_655 3.8407(7) ?
Tl1 As1 . 3_665 3.8407(11) ?
Tl1 As1 . 4_654 3.7957(18) ?
Tl1 As1 . 5_554 3.7957(19) ?
Tl1 As1 . 6_664 3.7957(18) ?
Tl1 S1 . . 3.499(2) ?
Tl1 S1 . 2_655 3.499(2) ?
Tl1 S1 . 3_665 3.499(2) ?
Tl1 S2 . . 3.1678(11) ?
Tl1 S2 . 2_655 3.1678(11) ?
Tl1 S2 . 3_665 3.1678(11) ?
Tl1 S2 . 4_654 3.3351(6) ?
Tl1 S2 . 5_554 3.3351(6) ?
Tl1 S2 . 6_664 3.3351(6) ?
As1 As1 . 5_554 3.506(2) ?
As1 As1 . 5_555 3.506(2) ?
As1 Mn1 . . 3.8215(14) ?
As1 Mn1 . 4_645 3.5653(11) ?
As1 S1 . . 2.2305(14) ?
As1 S1 . 2_645 3.573(3) ?
As1 S1 . 5_554 3.826(3) ?
As1 S1 . 5_555 3.266(3) ?
As1 S2 . . 2.3101(12) ?
As1 S2 . 5_554 2.3140(14) ?
As1 S2 . 6_654 3.8843(10) ?
Mn1 Mn1 . 4_644 3.228(3) ?
Mn1 Mn1 . 4_645 3.228(3) ?
Mn1 S1 . . 2.617(2) ?
Mn1 S1 . 2_645 2.617(2) ?
Mn1 S1 . 3_765 2.617(2) ?
Mn1 S1 . 4_644 2.635(2) ?
Mn1 S1 . 5_554 2.635(2) ?
Mn1 S1 . 6_764 2.635(2) ?
S1 S1 . 2_645 3.588(3) ?
S1 S1 . 3_765 3.588(3) ?
S1 S1 . 5_554 3.800(3) ?
S1 S1 . 5_555 3.800(3) ?
S1 S1 . 6_764 3.872(3) ?
S1 S1 . 6_765 3.872(3) ?
S1 S2 . . 3.4768(19) ?
S1 S2 . 2_655 3.7062(18) ?
S1 S2 . 4_654 3.7283(17) ?
S1 S2 . 5_554 3.4887(17) ?
S2 S2 . 5_554 3.2849(15) ?
S2 S2 . 5_555 3.2849(15) ?
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
? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ? ?
#=======================================================================
# 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
-1 2 0 27942.60 31031.00 158.69 o
1 1 0 22438.00 25587.90 175.12 o
0 2 0 96.56 120.06 5.02 o
-1 3 0 2100.20 2188.44 21.71 o
1 2 0 1849.74 1944.11 24.86 o
0 3 0 32978.80 34188.00 119.41 o
-2 4 0 38490.30 37912.70 194.51 o
2 2 0 38654.60 39481.80 244.43 o
-1 4 0 2758.53 2970.30 28.71 o
1 3 0 2269.43 2360.06 28.47 o
0 4 0 2050.80 2165.61 27.60 o
-2 5 0 2037.61 2080.13 27.88 o
2 3 0 3334.16 3514.49 45.21 o
-1 5 0 14031.20 13836.00 76.76 o
1 4 0 14542.90 14218.40 77.34 o
0 5 0 9994.25 10029.30 75.17 o
-3 6 0 19465.60 18800.20 148.61 o
3 3 0 19033.30 18306.10 176.99 o
-2 6 0 6577.35 6695.18 59.87 o
2 4 0 6886.33 6796.95 69.83 o
-1 6 0 505.33 505.16 16.05 o
1 5 0 260.65 239.92 12.31 o
0 6 0 5468.87 5317.09 58.76 o
-3 7 0 6925.30 6881.59 74.18 o
3 4 0 6103.39 5778.86 67.68 o
-2 7 0 6966.62 6818.16 79.91 o
2 5 0 6450.42 6197.88 69.01 o
-1 7 0 2995.75 2918.12 44.80 o
1 6 0 2364.55 2231.52 40.17 o
0 7 0 918.05 1061.60 30.66 o
-4 8 0 11118.00 11117.60 144.88 o
4 4 0 10932.30 10360.20 131.20 o
-3 8 0 4825.13 4834.62 71.55 o
3 5 0 5544.26 5333.61 69.90 o
-2 8 0 1631.56 1587.21 45.03 o
2 6 0 2123.60 2088.85 48.77 o
-1 8 0 12485.70 12145.10 122.71 o
1 7 0 12558.80 12171.90 117.00 o
0 8 0 495.05 486.42 26.82 o
-4 9 0 536.07 565.94 30.44 o
4 5 0 535.62 544.48 23.30 o
-3 9 0 792.16 818.08 34.07 o
3 6 0 1135.87 1121.84 34.87 o
-2 9 0 168.80 174.99 17.02 o
2 7 0 96.11 91.07 12.60 o
-1 9 0 92.92 78.95 12.86 o
1 8 0 218.49 222.42 20.39 o
0 9 0 814.96 860.90 37.69 o
-5 10 0 7322.50 7801.40 181.79 o
5 5 0 7094.87 6893.38 149.16 o
-4 10 0 813.26 861.86 39.35 o
4 6 0 561.69 509.28 27.40 o
-3 10 0 589.20 579.07 33.35 o
3 7 0 395.08 365.27 22.23 o
-2 10 0 3556.17 3629.27 91.33 o
2 8 0 3132.64 3170.06 78.80 o
-1 10 0 376.14 406.57 28.92 o
1 9 0 547.21 555.97 34.46 o
0 10 0 133.46 106.96 19.13 o
-5 11 0 135.64 167.78 20.24 o
5 6 0 317.87 306.41 24.62 o
-4 11 0 1806.06 1934.86 63.45 o
4 7 0 2023.23 2037.15 57.89 o
-3 11 0 257.39 255.88 25.88 o
3 8 0 271.48 290.60 25.84 o
-2 11 0 1359.23 1496.67 112.52 o
2 9 0 1344.36 1274.47 68.53 o
-6 12 0 3226.77 3980.69 256.08 o
0 1 1 8622.64 9256.51 50.59 o
0 1 -1 8541.08 9444.94 54.98 o
0 2 1 18871.80 20447.10 83.60 o
0 2 -1 18066.20 19984.50 89.42 o
1 2 1 21604.30 22774.70 96.11 o
-1 3 -1 20652.00 21754.80 89.09 o
-1 3 1 43761.50 47233.50 160.82 o
1 2 -1 45990.70 49495.20 163.12 o
0 3 1 5334.00 5773.33 41.08 o
0 3 -1 5276.97 5627.26 46.81 o
1 3 1 6235.12 6149.17 45.47 o
-1 4 -1 8338.87 8472.76 52.94 o
2 3 1 20534.40 22031.70 119.28 o
-2 5 -1 19567.60 20951.10 107.24 o
-1 4 1 1045.34 1115.34 18.72 o
1 3 -1 235.32 230.91 9.68 o
0 4 1 1474.97 1436.56 22.11 o
0 4 -1 2468.48 2522.66 32.29 o
1 4 1 3425.09 3406.99 36.87 o
-1 5 -1 3453.89 3488.68 38.63 o
2 4 1 4126.87 4076.91 50.42 o
-2 6 -1 3177.49 3074.74 41.06 o
3 4 1 5442.65 5291.36 71.24 o
-3 7 -1 6207.31 5982.02 61.86 o
-2 5 1 21304.00 21633.60 100.01 o
2 3 -1 17998.70 18271.80 103.84 o
-1 5 1 2422.47 2453.09 31.48 o
1 4 -1 2164.06 2142.68 34.76 o
0 5 1 27549.10 26898.90 120.06 o
0 5 -1 28486.20 28238.90 136.65 o
1 5 1 3712.48 3772.30 54.31 o
-1 6 -1 2962.88 2977.14 44.23 o
2 5 1 2850.04 2751.37 48.38 o
-2 7 -1 3164.73 3078.54 47.21 o
3 5 1 970.93 932.62 29.84 o
-3 8 -1 848.86 810.63 29.07 o
4 5 1 2977.51 2909.82 63.23 o
-4 9 -1 2621.41 2558.94 57.89 o
-2 6 1 8656.95 8500.70 79.69 o
2 4 -1 9664.16 9370.16 78.11 o
-1 6 1 9821.49 9715.87 76.54 o
1 5 -1 11006.70 10596.20 82.21 o
0 6 1 1435.33 1471.13 34.79 o
0 6 -1 1351.43 1360.56 31.14 o
1 6 1 2435.30 2430.13 50.48 o
-1 7 -1 2493.86 2448.79 43.82 o
2 6 1 6225.98 6014.85 86.14 o
-2 8 -1 6235.33 6074.17 77.19 o
3 6 1 2736.88 2743.23 57.91 o
-3 9 -1 2964.82 2906.50 59.35 o
4 6 1 3493.30 3491.33 72.55 o
-4 10 -1 3102.28 3141.18 75.04 o
5 6 1 163.01 178.49 18.57 o
-5 11 -1 283.42 322.52 28.40 o
-3 7 1 2783.94 2885.55 54.96 o
3 4 -1 3442.36 3270.36 49.77 o
-2 7 1 392.25 399.76 20.85 o
2 5 -1 267.80 268.00 14.81 o
-1 7 1 3518.49 3494.34 52.63 o
1 6 -1 2768.87 2669.44 46.06 o
0 7 1 903.63 869.69 32.46 o
0 7 -1 489.01 474.87 20.22 o
1 7 1 3862.53 3822.73 71.68 o
-1 8 -1 3863.08 3789.22 62.97 o
2 7 1 2959.66 2927.32 65.81 o
-2 9 -1 3738.40 3622.22 73.70 o
3 7 1 729.52 787.36 36.18 o
-3 10 -1 589.38 587.89 32.24 o
4 7 1 215.74 220.98 22.02 o
-4 11 -1 307.67 354.98 30.42 o
-3 8 1 800.14 810.78 33.89 o
3 5 -1 1043.78 989.86 31.25 o
-2 8 1 4770.62 4770.15 84.14 o
2 6 -1 4714.64 4444.29 59.74 o
-1 8 1 1879.14 1869.98 45.99 o
1 7 -1 1947.19 1883.72 41.93 o
0 8 1 1472.61 1436.22 44.99 o
0 8 -1 1358.41 1324.36 36.37 o
1 8 1 2487.30 2451.93 61.76 o
-1 9 -1 2533.63 2453.61 62.34 o
2 8 1 2235.53 2248.34 61.50 o
-2 10 -1 2062.13 2035.94 58.76 o
3 8 1 678.08 772.15 40.45 o
-3 11 -1 500.64 524.61 33.44 o
-4 9 1 3786.69 3953.03 73.91 o
4 5 -1 3016.03 2755.98 55.15 o
-3 9 1 1587.93 1643.09 56.48 o
3 6 -1 1765.11 1689.57 46.16 o
-2 9 1 791.33 801.25 40.21 o
2 7 -1 1038.15 1020.59 32.77 o
-1 9 1 1044.59 1006.91 42.80 o
1 8 -1 1350.99 1289.38 40.11 o
0 9 1 2673.27 2674.66 65.84 o
0 9 -1 2400.22 2404.60 63.71 o
1 9 1 2397.51 2442.06 65.38 o
-1 10 -1 2199.19 2205.28 63.17 o
2 9 1 30.93 48.44 27.05 <
-2 11 -1 9.10 5.54 14.12 <
-4 10 1 3540.17 3605.48 88.20 o
4 6 -1 3509.50 3280.31 64.25 o
-3 10 1 1979.68 2097.17 68.42 o
3 7 -1 2147.92 2043.10 66.01 o
-2 10 1 2107.68 2198.70 71.07 o
2 8 -1 2284.49 2267.82 75.48 o
-1 10 1 1359.45 1414.93 59.47 o
1 9 -1 1261.44 1326.62 58.37 o
0 10 1 1729.29 1750.05 166.90 o
0 10 -1 1790.28 1831.22 83.54 o
-5 11 1 751.28 812.95 44.23 o
5 6 -1 1139.99 1125.46 54.79 o
-4 11 1 1032.07 1084.18 51.24 o
4 7 -1 1052.74 1023.02 48.42 o
-3 11 1 2419.88 2555.60 80.13 o
3 8 -1 2228.94 2222.37 80.88 o
-2 11 1 53.79 122.01 56.59 <
0 0 2 50644.80 55765.00 432.68 o
0 0 -2 48527.10 47189.20 343.86 o
0 1 2 2928.14 3073.81 27.05 o
0 1 -2 3327.99 3362.47 27.68 o
1 1 2 31356.90 32745.30 137.10 o
-1 2 -2 35550.60 36861.40 159.77 o
-1 2 2 805.47 946.09 21.52 o
1 1 -2 613.97 712.68 22.71 o
0 2 2 34138.00 34726.10 102.03 o
0 2 -2 32218.30 33746.60 126.68 o
1 2 2 7219.65 7066.18 45.60 o
-1 3 -2 7170.18 7121.06 44.86 o
2 2 2 566.62 541.90 20.11 o
-2 4 -2 1943.11 1945.54 36.80 o
-1 3 2 5197.68 5280.16 41.97 o
1 2 -2 5379.79 5264.39 40.56 o
0 3 2 14531.50 14272.60 67.83 o
0 3 -2 12869.80 12831.80 72.13 o
1 3 2 12296.30 12042.60 71.33 o
-1 4 -2 12643.90 12498.10 69.07 o
2 3 2 1570.52 1571.93 27.14 o
-2 5 -2 745.64 768.66 17.92 o
3 3 2 5430.29 5227.02 91.79 o
-3 6 -2 5108.26 4932.08 82.86 o
-2 4 2 9149.98 9507.35 111.83 o
2 2 -2 12690.10 12949.70 99.69 o
-1 4 2 3143.58 3189.28 38.80 o
1 3 -2 2562.74 2550.41 30.86 o
0 4 2 26182.50 25280.80 114.41 o
0 4 -2 24933.50 24956.80 124.36 o
1 4 2 6164.43 5976.42 59.82 o
-1 5 -2 6504.07 6452.61 62.12 o
2 4 2 1427.85 1324.10 28.44 o
-2 6 -2 1445.18 1419.76 30.25 o
3 4 2 9199.18 9277.70 101.15 o
-3 7 -2 8971.95 8955.46 86.23 o
4 4 2 471.52 484.90 35.70 o
-4 8 -2 269.82 273.38 22.19 o
-2 5 2 6258.31 6460.30 68.77 o
2 3 -2 7442.77 7568.58 60.89 o
-1 5 2 4401.95 4392.48 53.44 o
1 4 -2 4186.53 4094.98 48.84 o
0 5 2 9707.77 9694.87 81.17 o
0 5 -2 9412.97 9300.85 77.76 o
1 5 2 6447.40 6170.58 67.25 o
-1 6 -2 6572.85 6451.00 67.73 o
2 5 2 5897.41 5807.44 72.94 o
-2 7 -2 6200.37 6203.59 69.79 o
3 5 2 4999.28 5082.60 80.25 o
-3 8 -2 4899.33 4934.20 67.75 o
4 5 2 596.61 568.72 28.01 o
-4 9 -2 847.20 816.08 33.44 o
5 5 2 2149.54 2259.61 79.21 o
-5 10 -2 2230.05 2326.77 84.56 o
-3 6 2 8695.28 8654.16 116.06 o
3 3 -2 8986.52 8757.95 106.31 o
-2 6 2 2309.88 2282.31 38.48 o
2 4 -2 2261.36 2228.06 45.12 o
-1 6 2 703.00 711.27 23.80 o
1 5 -2 536.00 521.42 22.32 o
0 6 2 1461.38 1441.29 33.24 o
0 6 -2 3200.69 3182.49 51.64 o
1 6 2 5621.10 5568.39 77.89 o
-1 7 -2 5492.56 5410.35 67.18 o
2 6 2 4051.99 4137.71 79.62 o
-2 8 -2 3941.79 3944.48 59.61 o
3 6 2 572.35 532.63 28.21 o
-3 9 -2 1115.36 1094.39 36.33 o
4 6 2 3754.35 4060.99 82.97 o
-4 10 -2 3813.32 4199.62 81.10 o
5 6 2 487.68 508.81 31.42 o
-5 11 -2 224.72 259.38 21.56 o
-3 7 2 3295.91 3248.10 51.11 o
3 4 -2 2953.15 2827.91 53.29 o
-2 7 2 1666.54 1647.04 38.46 o
2 5 -2 1074.99 1021.22 39.95 o
-1 7 2 1689.73 1657.72 39.82 o
1 6 -2 1542.25 1461.75 42.00 o
0 7 2 1036.54 1003.13 35.29 o
0 7 -2 1047.31 1017.46 33.27 o
1 7 2 2459.80 2483.18 58.28 o
-1 8 -2 1762.80 1722.23 42.41 o
2 7 2 753.84 771.11 36.65 o
-2 9 -2 942.97 920.26 34.52 o
3 7 2 3841.31 4119.99 89.87 o
-3 10 -2 3710.10 3719.54 82.15 o
4 7 2 1085.42 1185.53 66.73 o
-4 11 -2 1045.86 981.45 46.62 o
-4 8 2 2307.93 2390.68 88.18 o
4 4 -2 2973.18 2983.06 87.36 o
-3 8 2 11608.30 11455.10 128.37 o
3 5 -2 10970.60 10636.80 128.42 o
-2 8 2 8586.92 8645.93 102.36 o
2 6 -2 7964.43 7801.62 120.36 o
-1 8 2 6828.26 6770.50 105.38 o
1 7 -2 7205.97 7048.70 100.78 o
0 8 2 397.62 394.91 24.30 o
0 8 -2 364.71 377.85 24.02 o
1 8 2 131.76 135.32 16.09 o
-1 9 -2 45.88 52.40 11.10 o
2 8 2 1006.84 1045.47 45.64 o
-2 10 -2 1292.40 1293.08 48.92 o
3 8 2 313.83 414.63 78.50 o
-3 11 -2 262.14 257.12 31.77 o
-4 9 2 1575.79 1558.31 54.91 o
4 5 -2 1869.31 1832.80 56.59 o
-3 9 2 562.38 559.29 31.16 o
3 6 -2 1067.62 1029.20 40.41 o
-2 9 2 362.74 376.41 28.49 o
2 7 -2 500.57 470.33 26.95 o
-1 9 2 920.83 945.61 42.34 o
1 8 -2 1112.56 1101.79 42.67 o
0 9 2 1048.33 1082.28 42.76 o
0 9 -2 1084.31 1131.43 43.99 o
1 9 2 1564.23 1668.93 58.28 o
-1 10 -2 1459.58 1488.22 62.41 o
-5 10 2 1044.91 1149.28 85.31 o
5 5 -2 1111.82 1091.46 72.05 o
-4 10 2 2034.15 2116.00 69.23 o
4 6 -2 1657.46 1566.87 56.72 o
-3 10 2 1363.73 1428.64 56.89 o
3 7 -2 1206.91 1166.70 43.10 o
-2 10 2 160.49 187.20 21.28 o
2 8 -2 91.74 103.66 15.46 o
-1 10 2 1886.13 1932.84 69.98 o
1 9 -2 1754.16 1749.22 62.93 o
0 10 -2 406.38 477.84 96.67 o
-5 11 2 891.26 972.34 53.96 o
5 6 -2 1141.99 1091.63 55.15 o
-4 11 2 854.19 886.11 51.81 o
4 7 -2 732.01 728.73 37.04 o
-3 11 2 1916.92 2059.65 125.05 o
3 8 -2 1881.22 1929.08 77.41 o
-2 11 2 909.29 866.94 119.95 o
0 1 3 11283.50 11401.20 59.52 o
0 1 -3 12081.60 11923.60 57.50 o
0 2 3 6639.31 6789.92 51.05 o
0 2 -3 5633.74 5482.49 41.80 o
1 2 3 2913.53 2829.09 35.59 o
-1 3 -3 1866.40 1731.18 24.75 o
-1 3 3 26585.90 26092.30 115.19 o
1 2 -3 25065.40 24730.40 127.89 o
0 3 3 3340.51 2977.50 36.57 o
0 3 -3 3566.14 3452.37 45.51 o
1 3 3 13295.20 13109.20 76.89 o
-1 4 -3 15266.30 14987.30 87.16 o
2 3 3 18083.80 17595.80 94.65 o
-2 5 -3 18004.30 17796.40 112.65 o
-1 4 3 1991.06 1972.29 34.87 o
1 3 -3 3268.93 3319.91 46.25 o
0 4 3 7273.58 7284.61 63.41 o
0 4 -3 8718.23 8464.46 87.75 o
1 4 3 568.56 584.00 20.22 o
-1 5 -3 772.03 757.72 22.32 o
2 4 3 625.58 640.63 22.56 o
-2 6 -3 605.66 637.55 23.45 o
3 4 3 2341.99 2242.52 46.84 o
-3 7 -3 2487.61 2473.08 51.96 o
-2 5 3 4595.69 4602.37 57.04 o
2 3 -3 4135.17 4081.62 59.87 o
-1 5 3 2651.69 2811.26 41.32 o
1 4 -3 2802.41 3007.23 52.63 o
0 5 3 11185.50 11063.40 94.17 o
0 5 -3 9255.27 9017.52 98.36 o
1 5 3 711.95 719.74 25.21 o
-1 6 -3 210.10 204.59 14.24 o
2 5 3 325.00 312.12 19.32 o
-2 7 -3 155.28 176.54 15.11 o
3 5 3 400.14 424.82 26.43 o
-3 8 -3 775.41 814.84 31.62 o
4 5 3 4804.14 5010.73 96.87 o
-4 9 -3 4814.65 4907.15 82.53 o
-2 6 3 9275.20 9244.91 88.83 o
2 4 -3 9632.89 9622.20 102.25 o
-1 6 3 5063.98 5045.08 61.82 o
1 5 -3 5126.59 5093.61 87.12 o
0 6 3 2212.23 2180.94 45.27 o
0 6 -3 1823.84 1810.17 46.14 o
1 6 3 5196.30 5405.27 79.99 o
-1 7 -3 5295.34 5230.06 77.41 o
2 6 3 4532.79 4595.68 90.24 o
-2 8 -3 4101.29 4102.64 73.72 o
3 6 3 1103.58 1147.90 49.46 o
-3 9 -3 1089.10 1101.82 42.65 o
4 6 3 1450.81 1619.90 58.09 o
-4 10 -3 1172.23 1207.24 46.90 o
-5 11 -3 477.87 457.75 53.76 o
-3 7 3 1723.22 1705.77 42.32 o
3 4 -3 1480.40 1454.91 44.86 o
-2 7 3 3930.24 3952.79 60.86 o
2 5 -3 3745.89 3750.70 71.64 o
-1 7 3 1594.84 1601.59 40.50 o
1 6 -3 1927.13 1900.98 49.33 o
0 7 3 3539.39 3547.46 65.99 o
0 7 -3 4084.67 3921.55 68.90 o
1 7 3 2055.31 2073.26 56.02 o
-1 8 -3 1843.58 1758.86 47.47 o
2 7 3 987.00 1042.99 48.08 o
-2 9 -3 1027.72 1058.39 40.34 o
3 7 3 277.25 308.34 28.81 o
-3 10 -3 153.79 170.61 20.87 o
4 7 3 516.87 699.87 127.89 o
-3 8 3 968.07 937.49 33.76 o
3 5 -3 1299.33 1296.46 49.46 o
-2 8 3 2336.76 2361.04 54.57 o
2 6 -3 2069.85 2016.00 56.69 o
-1 8 3 2843.22 2848.59 64.04 o
1 7 -3 2804.75 2716.87 63.47 o
0 8 3 1528.26 1490.70 56.37 o
0 8 -3 1624.02 1571.97 46.32 o
1 8 3 522.51 521.20 31.31 o
-1 9 -3 503.54 481.84 28.21 o
2 8 3 2097.14 2211.36 74.39 o
-2 10 -3 2148.00 2151.56 65.73 o
-4 9 3 1898.08 1864.70 61.38 o
4 5 -3 1998.86 1959.89 61.76 o
-3 9 3 2056.44 1995.00 66.06 o
3 6 -3 2073.18 2013.05 66.05 o
-2 9 3 143.71 178.18 18.96 o
2 7 -3 29.35 38.89 8.82 o
-1 9 3 951.80 959.87 42.93 o
1 8 -3 740.01 749.85 36.22 o
0 9 3 1274.58 1305.34 56.91 o
0 9 -3 1511.86 1513.71 52.38 o
-1 10 -3 604.84 616.79 52.70 o
-4 10 3 1951.74 2027.40 71.57 o
4 6 -3 1829.87 1784.71 68.01 o
-3 10 3 929.93 990.25 49.73 o
3 7 -3 1019.01 1046.27 42.28 o
-2 10 3 723.06 793.09 55.74 o
2 8 -3 926.76 927.39 39.02 o
-1 10 3 1582.17 1734.29 108.75 o
1 9 -3 1379.81 1547.72 98.34 o
-5 11 3 779.67 825.11 85.23 o
-4 11 3 348.80 382.30 77.32 o
0 0 4 56404.10 54872.50 523.53 o
0 0 -4 51182.50 48400.50 413.54 o
0 1 4 127.13 127.12 8.97 o
0 1 -4 422.59 412.11 12.48 o
1 1 4 35543.70 34044.20 226.37 o
-1 2 -4 36406.10 34475.20 197.21 o
-1 2 4 4272.81 4183.81 70.18 o
1 1 -4 6039.93 6261.94 102.21 o
0 2 4 1517.71 1442.56 26.21 o
0 2 -4 2388.25 2276.33 35.68 o
1 2 4 2978.15 2892.17 39.74 o
-1 3 -4 2882.18 2741.10 39.33 o
2 2 4 8834.70 8793.95 101.62 o
-2 4 -4 7147.25 6773.04 105.16 o
-1 3 4 1199.34 1192.95 24.58 o
1 2 -4 1317.63 1306.36 30.99 o
0 3 4 5402.16 5370.01 62.17 o
0 3 -4 4746.50 4506.91 54.24 o
1 3 4 1841.49 1840.27 35.35 o
-1 4 -4 1754.31 1731.18 33.59 o
2 3 4 1715.23 1654.29 32.59 o
-2 5 -4 1944.84 1856.08 40.69 o
3 3 4 9972.07 10021.50 123.46 o
-3 6 -4 9059.46 8985.58 171.41 o
-2 4 4 21986.70 22062.40 202.18 o
2 2 -4 19063.30 18701.10 239.96 o
-1 4 4 178.87 183.83 13.33 o
1 3 -4 379.40 390.62 19.20 o
0 4 4 95.83 91.92 9.06 o
0 4 -4 254.41 246.56 13.40 o
1 4 4 5456.53 5466.09 71.38 o
-1 5 -4 5177.51 5062.80 71.14 o
2 4 4 5494.29 5514.25 71.89 o
-2 6 -4 6998.77 7032.81 97.35 o
3 4 4 3165.44 3125.09 59.85 o
-3 7 -4 2833.63 2858.44 70.40 o
4 4 4 1824.43 1951.08 87.70 o
-4 8 -4 1478.21 1534.45 76.98 o
-2 5 4 820.26 849.87 29.84 o
2 3 -4 834.55 802.49 29.83 o
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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
? ? ? ? ? ? ? ? ?