#=======================================================================
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 1307.92 1318.06 9.24 o
4 1 8 1592.67 1594.26 8.61 o
-4 1 8 1587.41 1598.38 10.11 o
5 1 8 480.50 465.17 12.04 o
-5 1 8 516.76 506.10 13.54 o
6 1 8 3411.62 3435.90 62.09 o
-6 1 8 3516.69 3626.63 64.71 o
7 1 8 1355.24 1374.73 17.07 o
-7 1 8 1393.69 1395.20 19.01 o
0 2 8 3173.91 3006.04 52.10 o
1 2 8 218.08 197.18 8.56 o
-1 2 8 201.83 193.45 8.17 o
2 2 8 3177.71 3276.44 55.61 o
-2 2 8 3324.02 3489.11 58.83 o
3 2 8 30.90 31.39 4.53 o
-3 2 8 32.44 22.95 4.18 o
4 2 8 1839.15 1828.51 7.57 o
-4 2 8 1852.23 1826.46 4.38 o
5 2 8 1235.23 1194.78 15.09 o
-5 2 8 1216.42 1146.40 15.00 o
6 2 8 1023.84 1019.06 16.81 o
-6 2 8 1044.66 1045.61 16.10 o
7 2 8 116.85 94.03 7.93 o
-7 2 8 93.60 83.12 7.67 o
0 3 8 14.76 11.01 4.45 <
1 3 8 1758.14 1743.78 34.30 o
-1 3 8 1745.45 1791.28 34.51 o
2 3 8 885.07 905.84 11.25 o
-2 3 8 812.61 825.66 13.60 o
3 3 8 310.85 311.05 10.32 o
-3 3 8 325.38 332.78 10.50 o
4 3 8 621.94 632.38 13.99 o
-4 3 8 570.01 586.16 14.75 o
5 3 8 267.89 247.71 11.55 o
-5 3 8 333.26 308.61 11.43 o
6 3 8 1122.61 1130.10 18.46 o
-6 3 8 1147.70 1162.74 18.20 o
7 3 8 247.10 244.01 13.73 o
-7 3 8 248.95 236.68 13.41 o
0 4 8 776.82 744.33 12.62 o
1 4 8 607.12 570.28 12.21 o
-1 4 8 635.20 592.72 12.51 o
2 4 8 939.45 957.54 13.77 o
-2 4 8 952.70 959.04 15.03 o
3 4 8 2797.30 2831.66 52.07 o
-3 4 8 2820.37 2869.56 53.21 o
4 4 8 1188.67 1213.85 16.81 o
-4 4 8 1164.70 1194.32 15.42 o
5 4 8 2396.87 2426.22 14.18 o
-5 4 8 2309.28 2346.91 10.75 o
6 4 8 40.48 43.28 6.99 o
-6 4 8 31.05 27.41 6.57 o
7 4 8 414.71 417.48 17.46 o
-7 4 8 443.03 411.78 16.33 o
0 5 8 3098.52 3046.99 54.18 o
1 5 8 1582.31 1577.19 11.88 o
-1 5 8 1579.44 1598.36 9.49 o
2 5 8 639.63 642.11 13.89 o
-2 5 8 619.45 614.99 13.22 o
3 5 8 769.12 781.76 17.14 o
-3 5 8 688.45 674.65 15.18 o
4 5 8 394.48 402.98 14.51 o
-4 5 8 352.26 335.21 12.86 o
5 5 8 474.92 494.60 16.62 o
-5 5 8 504.17 511.28 18.71 o
6 5 8 1155.96 1191.68 22.94 o
-6 5 8 1107.11 1161.21 25.03 o
7 5 8 656.99 704.18 20.89 o
-7 5 8 678.00 760.59 24.77 o
0 6 8 177.04 156.07 8.13 o
1 6 8 371.01 361.89 11.79 o
-1 6 8 367.91 349.36 11.62 o
2 6 8 23.33 15.54 5.28 <
-2 6 8 29.47 19.43 5.87 o
3 6 8 857.04 836.28 20.47 o
-3 6 8 860.68 820.69 18.03 o
4 6 8 773.45 760.44 19.35 o
-4 6 8 800.24 787.59 19.28 o
5 6 8 712.85 734.28 19.97 o
-5 6 8 625.26 635.46 19.33 o
6 6 8 343.06 350.37 16.33 o
-6 6 8 362.48 385.57 19.28 o
7 6 8 528.81 502.42 19.02 o
-7 6 8 484.62 489.67 21.63 o
0 7 8 1470.50 1424.42 14.76 o
1 7 8 25.08 28.44 5.79 o
-1 7 8 24.67 19.76 6.08 o
2 7 8 643.46 703.09 16.79 o
-2 7 8 624.61 670.87 17.39 o
3 7 8 621.15 590.80 18.51 o
-3 7 8 685.82 683.25 18.00 o
4 7 8 1104.31 1160.33 23.15 o
-4 7 8 1137.88 1237.58 22.27 o
5 7 8 204.95 216.42 13.81 o
-5 7 8 220.94 219.09 12.89 o
6 7 8 116.59 134.00 12.50 o
-6 7 8 112.55 123.35 12.95 o
7 7 8 191.18 185.29 17.78 o
-7 7 8 204.34 197.85 20.69 o
0 8 8 170.75 149.62 10.06 o
1 8 8 694.87 720.60 16.71 o
-1 8 8 731.63 777.15 20.41 o
2 8 8 493.11 500.22 18.05 o
-2 8 8 493.40 523.32 18.80 o
3 8 8 186.85 195.10 12.82 o
-3 8 8 173.03 192.18 13.15 o
4 8 8 502.40 556.48 21.42 o
-4 8 8 517.07 549.46 19.62 o
5 8 8 159.49 158.14 12.83 o
-5 8 8 136.80 172.44 13.82 o
6 8 8 182.22 192.02 21.09 o
-6 8 8 189.51 188.52 19.58 o
1 0 9 269.43 306.12 10.75 o
2 0 9 20.44 20.05 5.12 o
3 0 9 3066.20 3169.41 57.13 o
4 0 9 2.01 0.28 5.15 <
5 0 9 2119.65 2139.01 19.47 o
6 0 9 234.63 236.78 12.33 o
7 0 9 354.57 359.07 14.72 o
8 0 9 521.72 525.76 18.28 o
0 1 9 86.05 86.75 6.16 o
1 1 9 1378.27 1435.81 11.30 o
-1 1 9 1366.35 1451.12 11.07 o
2 1 9 798.88 819.91 14.74 o
-2 1 9 794.02 826.18 13.23 o
3 1 9 1492.91 1486.38 16.04 o
-3 1 9 1541.81 1559.79 13.42 o
4 1 9 2498.61 2547.79 1.70 o
-4 1 9 2438.69 2470.78 5.15 o
5 1 9 304.51 307.42 12.55 o
-5 1 9 355.05 331.04 13.77 o
6 1 9 375.82 360.05 14.74 o
-6 1 9 405.16 387.12 14.50 o
7 1 9 187.93 167.85 10.76 o
-7 1 9 176.76 163.55 11.15 o
8 1 9 398.72 400.75 15.48 o
-8 1 9 409.90 371.48 17.34 o
0 2 9 2411.89 2503.13 46.50 o
1 2 9 1284.40 1347.79 14.12 o
-1 2 9 1209.90 1260.29 16.16 o
2 2 9 1399.45 1387.79 14.48 o
-2 2 9 1463.68 1474.12 14.37 o
3 2 9 1141.61 1117.96 15.41 o
-3 2 9 1162.68 1179.94 15.79 o
4 2 9 123.87 138.38 8.98 o
-4 2 9 91.76 114.13 8.58 o
5 2 9 884.18 910.06 19.19 o
-5 2 9 916.25 934.09 18.47 o
6 2 9 307.19 287.08 13.37 o
-6 2 9 322.72 314.85 13.59 o
7 2 9 217.35 201.01 12.16 o
-7 2 9 224.37 206.94 12.08 o
8 2 9 196.45 198.21 13.31 o
-8 2 9 177.10 156.14 13.08 o
0 3 9 48.03 67.97 6.37 o
1 3 9 51.61 47.66 6.30 o
-1 3 9 68.98 63.18 6.46 o
2 3 9 883.03 855.56 14.86 o
-2 3 9 978.36 933.73 17.22 o
3 3 9 828.54 810.72 16.54 o
-3 3 9 918.79 925.42 18.54 o
4 3 9 306.98 319.62 13.06 o
-4 3 9 295.61 311.85 14.86 o
5 3 9 307.86 327.55 14.31 o
-5 3 9 293.45 314.90 13.97 o
6 3 9 441.10 415.88 15.58 o
-6 3 9 429.40 403.13 15.93 o
7 3 9 95.22 99.36 10.09 o
-7 3 9 68.99 63.49 9.22 o
8 3 9 100.29 93.90 10.31 o
-8 3 9 83.20 87.94 10.69 o
0 4 9 17.56 5.70 5.59 <
1 4 9 1079.84 1023.12 16.50 o
-1 4 9 1057.21 1014.99 18.98 o
2 4 9 1106.91 1104.54 16.82 o
-2 4 9 1107.32 1110.70 19.69 o
3 4 9 202.24 178.96 10.29 o
-3 4 9 229.36 195.00 11.06 o
4 4 9 279.95 269.73 12.67 o
-4 4 9 297.15 283.15 16.39 o
5 4 9 150.06 137.11 10.81 o
-5 4 9 176.16 158.32 12.07 o
6 4 9 1474.18 1507.10 26.34 o
-6 4 9 1591.96 1657.83 31.11 o
7 4 9 264.34 255.20 15.61 o
-7 4 9 286.43 307.89 18.22 o
8 4 9 128.45 136.56 14.85 o
-8 4 9 133.89 148.11 15.72 o
0 5 9 2895.85 2839.77 55.26 o
1 5 9 965.38 935.34 17.30 o
-1 5 9 918.69 928.14 18.80 o
2 5 9 167.98 159.72 9.83 o
-2 5 9 215.40 207.69 11.87 o
3 5 9 246.72 248.51 12.93 o
-3 5 9 270.20 242.35 13.15 o
4 5 9 354.26 408.36 15.74 o
-4 5 9 337.76 370.67 15.23 o
5 5 9 65.17 58.23 8.01 o
-5 5 9 78.13 89.08 10.69 o
6 5 9 198.22 228.18 14.67 o
-6 5 9 233.13 255.74 16.44 o
7 5 9 145.67 148.14 13.31 o
-7 5 9 139.02 168.14 15.80 o
8 5 9 108.53 91.08 26.51 o
-8 5 9 86.94 92.32 22.65 o
0 6 9 1372.86 1437.52 20.08 o
1 6 9 10.14 9.84 5.83 <
-1 6 9 5.45 14.97 6.16 <
2 6 9 236.23 230.64 12.93 o
-2 6 9 237.92 257.45 12.94 o
3 6 9 3.49 2.82 6.61 <
-3 6 9 0.48 3.45 6.42 <
4 6 9 231.09 226.26 13.21 o
-4 6 9 243.98 256.65 13.81 o
5 6 9 379.03 378.91 16.43 o
-5 6 9 351.43 359.33 18.38 o
6 6 9 112.00 124.36 12.42 o
-6 6 9 96.72 105.79 13.24 o
7 6 9 736.67 721.09 37.01 o
-7 6 9 666.07 691.17 41.62 o
0 7 9 19.88 7.49 6.22 <
1 7 9 138.91 114.67 9.58 o
-1 7 9 140.52 119.31 9.83 o
2 7 9 1362.47 1450.03 24.62 o
-2 7 9 1347.67 1440.76 23.05 o
3 7 9 1278.88 1282.36 26.48 o
-3 7 9 1306.06 1354.63 23.44 o
4 7 9 115.28 115.53 11.39 o
-4 7 9 101.78 118.74 10.81 o
5 7 9 442.39 473.48 20.76 o
-5 7 9 446.95 475.19 19.29 o
6 7 9 139.35 102.58 18.22 o
-6 7 9 158.37 117.47 20.07 o
0 8 9 560.45 562.83 18.59 o
1 8 9 766.22 757.80 19.50 o
-1 8 9 754.78 780.28 22.71 o
2 8 9 516.55 567.10 20.18 o
-2 8 9 515.63 565.34 20.08 o
3 8 9 351.68 392.80 19.82 o
-3 8 9 347.87 377.77 17.75 o
4 8 9 226.28 240.77 17.57 o
-4 8 9 225.05 212.69 15.78 o
5 8 9 411.65 348.71 39.75 o
-5 8 9 463.94 450.46 27.47 o
0 9 9 27.96 30.44 10.25 <
1 9 9 663.89 680.04 30.93 o
-1 9 9 676.13 678.33 26.90 o
2 9 9 82.10 93.46 16.91 o
-2 9 9 66.42 65.30 13.51 o
3 9 9 565.88 601.19 48.60 o
-3 9 9 583.16 562.51 40.29 o
0 0 10 719.09 651.65 23.41 o
1 0 10 0.53 0.91 5.78 <
2 0 10 74.42 63.31 7.08 o
3 0 10 1754.87 1876.95 12.08 o
4 0 10 9.83 5.36 5.62 <
5 0 10 132.60 111.36 9.96 o
6 0 10 319.98 325.73 15.69 o
7 0 10 106.85 84.50 10.07 o
8 0 10 501.03 466.18 26.13 o
0 1 10 1769.73 1785.64 15.04 o
1 1 10 1684.46 1696.94 16.63 o
-1 1 10 1665.80 1634.26 14.98 o
2 1 10 1284.57 1314.33 18.52 o
-2 1 10 1218.60 1243.69 15.98 o
3 1 10 597.73 602.12 16.34 o
-3 1 10 555.75 512.62 15.25 o
4 1 10 576.58 564.12 16.48 o
-4 1 10 556.23 552.57 17.00 o
5 1 10 16.40 11.55 6.24 <
-5 1 10 15.16 12.05 6.81 <
6 1 10 335.57 342.21 15.88 o
-6 1 10 367.86 378.16 16.21 o
7 1 10 141.10 150.37 12.96 o
-7 1 10 139.75 154.25 12.47 o
8 1 10 117.91 108.35 18.37 o
-8 1 10 142.84 135.94 16.79 o
0 2 10 2.05 -12.85 5.67 <
1 2 10 777.18 754.79 17.26 o
-1 2 10 811.67 779.56 16.47 o
2 2 10 98.69 91.36 7.54 o
-2 2 10 85.47 74.42 8.19 o
3 2 10 547.14 532.44 17.41 o
-3 2 10 599.53 554.64 16.81 o
4 2 10 337.25 350.55 15.01 o
-4 2 10 314.73 329.70 15.42 o
5 2 10 1001.96 1016.44 22.65 o
-5 2 10 967.78 969.97 21.40 o
6 2 10 17.26 12.95 7.46 <
-6 2 10 15.94 20.36 8.02 <
7 2 10 882.79 926.82 27.16 o
-7 2 10 802.55 836.62 25.74 o
8 2 10 122.47 119.62 26.07 o
-8 2 10 140.99 116.88 26.62 o
0 3 10 92.72 93.02 8.69 o
1 3 10 137.01 163.22 9.26 o
-1 3 10 89.87 98.92 8.81 o
2 3 10 443.27 455.79 14.46 o
-2 3 10 449.13 448.51 16.78 o
3 3 10 557.58 524.90 17.35 o
-3 3 10 533.60 518.76 19.08 o
4 3 10 445.38 436.62 17.15 o
-4 3 10 428.65 414.32 17.69 o
5 3 10 750.64 690.60 20.15 o
-5 3 10 726.26 682.83 23.74 o
6 3 10 38.11 41.55 8.84 o
-6 3 10 34.05 37.77 9.52 o
7 3 10 614.35 646.47 23.72 o
-7 3 10 574.18 582.67 25.69 o
8 3 10 45.20 49.86 23.53 <
-8 3 10 36.87 21.58 29.55 <
0 4 10 674.95 684.83 18.94 o
1 4 10 1301.45 1278.79 20.03 o
-1 4 10 1277.81 1272.39 20.62 o
2 4 10 557.67 549.20 17.32 o
-2 4 10 584.74 564.17 18.64 o
3 4 10 241.09 237.58 13.14 o
-3 4 10 235.89 224.84 13.64 o
4 4 10 578.11 601.42 18.98 o
-4 4 10 531.30 552.31 23.02 o
5 4 10 232.50 227.40 14.60 o
-5 4 10 254.76 242.22 16.93 o
6 4 10 581.58 572.82 21.85 o
-6 4 10 635.81 637.35 27.38 o
7 4 10 91.43 95.38 17.89 o
-7 4 10 106.91 159.95 39.38 o
0 5 10 166.99 195.41 12.05 o
1 5 10 158.11 161.09 10.84 o
-1 5 10 157.56 155.37 11.04 o
2 5 10 40.46 34.81 7.05 o
-2 5 10 60.15 67.40 8.59 o
3 5 10 1209.99 1204.14 27.10 o
-3 5 10 1245.41 1258.56 28.38 o
4 5 10 432.48 414.45 17.72 o
-4 5 10 399.93 387.82 21.40 o
5 5 10 178.07 186.50 14.60 o
-5 5 10 177.68 178.91 16.17 o
6 5 10 100.73 104.99 16.55 o
-6 5 10 116.75 108.59 17.28 o
-7 5 10 237.55 255.61 49.01 o
0 6 10 853.07 924.28 21.18 o
1 6 10 180.56 206.58 12.86 o
-1 6 10 162.40 176.12 11.98 o
2 6 10 108.13 121.41 11.22 o
-2 6 10 106.01 109.80 10.99 o
3 6 10 507.34 534.41 21.16 o
-3 6 10 535.39 563.11 22.49 o
4 6 10 644.24 633.62 24.08 o
-4 6 10 588.13 622.64 25.36 o
5 6 10 252.69 246.65 20.35 o
-5 6 10 260.84 243.00 21.71 o
6 6 10 86.38 72.87 23.23 o
0 7 10 253.21 260.72 14.68 o
1 7 10 1021.55 1056.28 24.92 o
-1 7 10 1020.35 1084.26 25.60 o
2 7 10 194.52 191.11 13.66 o
-2 7 10 200.29 196.71 14.30 o
3 7 10 267.02 281.39 16.34 o
-3 7 10 266.76 272.06 16.46 o
4 7 10 523.47 526.92 32.42 o
-4 7 10 473.03 468.02 28.13 o
-5 7 10 214.06 242.66 49.60 o
0 8 10 0.40 -0.67 13.83 <
1 8 10 387.42 364.33 27.03 o
-1 8 10 332.12 360.75 35.22 o
2 8 10 472.77 448.33 30.38 o
-2 8 10 501.75 463.33 41.71 o
3 8 10 214.66 208.34 38.02 o
-3 8 10 163.49 168.29 40.43 o
1 0 11 116.14 109.36 9.28 o
2 0 11 0.25 -6.97 6.06 <
3 0 11 340.99 302.45 13.51 o
4 0 11 580.66 536.61 19.33 o
5 0 11 45.48 37.43 8.58 o
6 0 11 711.34 758.39 22.39 o
7 0 11 501.55 519.15 40.53 o
0 1 11 888.63 850.53 19.56 o
1 1 11 291.00 257.58 13.11 o
-1 1 11 297.19 260.56 12.85 o
2 1 11 709.47 664.57 17.50 o
-2 1 11 771.19 736.30 21.07 o
3 1 11 210.76 195.49 11.54 o
-3 1 11 205.93 207.25 12.72 o
4 1 11 118.44 124.54 10.27 o
-4 1 11 133.42 125.92 11.16 o
5 1 11 620.62 623.46 22.01 o
-5 1 11 664.03 652.89 20.53 o
6 1 11 20.12 15.83 8.49 <
-6 1 11 21.61 18.29 8.05 <
7 1 11 149.53 154.64 36.24 o
-7 1 11 154.77 144.12 22.30 o
0 2 11 13.12 8.73 6.63 <
1 2 11 739.70 711.20 18.86 o
-1 2 11 743.85 722.57 18.85 o
2 2 11 26.90 16.97 6.26 <
-2 2 11 17.44 26.50 6.77 o
3 2 11 198.56 205.23 12.44 o
-3 2 11 242.56 244.06 13.17 o
4 2 11 228.76 250.35 14.48 o
-4 2 11 213.73 203.91 13.93 o
5 2 11 186.09 165.99 13.34 o
-5 2 11 188.97 162.57 13.32 o
6 2 11 665.98 697.05 25.64 o
-6 2 11 693.93 669.65 30.22 o
-7 2 11 252.67 256.05 43.71 o
0 3 11 287.77 297.21 14.41 o
1 3 11 45.74 35.46 7.52 o
-1 3 11 53.61 51.50 8.10 o
2 3 11 340.93 350.99 15.29 o
-2 3 11 349.33 351.14 17.19 o
3 3 11 512.24 552.33 20.25 o
-3 3 11 520.22 535.08 19.93 o
4 3 11 710.65 695.79 23.45 o
-4 3 11 653.79 639.14 24.52 o
5 3 11 263.13 266.41 16.40 o
-5 3 11 263.01 242.04 18.23 o
6 3 11 355.05 382.69 50.54 o
-6 3 11 382.50 320.09 38.55 o
0 4 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
? ? ? ? ? ? ? ? ?