#=======================================================================
data_global
_audit_update_record
;
2011-04-15 # Formatted by publCIF
;
#=======================================================================
_audit_creation_method 'Jana2006 Version : 09/03/2011'
# 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
#=======================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
?
_chemical_name_common ?
_chemical_formula_moiety 'Al0.293 In2.373 S4'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'Al0.293 In2.373 S4'
_chemical_formula_weight 408.6
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F d -3 m'
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_Int_Tables_number 227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+3/4,-y+1/4,z+1/2
3 -x+1/4,y+1/2,-z+3/4
4 x+1/2,-y+3/4,-z+1/4
5 z,x,y
6 z+1/2,-x+3/4,-y+1/4
7 -z+3/4,-x+1/4,y+1/2
8 -z+1/4,x+1/2,-y+3/4
9 y,z,x
10 -y+1/4,z+1/2,-x+3/4
11 y+1/2,-z+3/4,-x+1/4
12 -y+3/4,-z+1/4,x+1/2
13 y+3/4,x+1/4,-z+1/2
14 -y,-x,-z
15 y+1/4,-x+1/2,z+3/4
16 -y+1/2,x+3/4,z+1/4
17 x+3/4,z+1/4,-y+1/2
18 -x+1/2,z+3/4,y+1/4
19 -x,-z,-y
20 x+1/4,-z+1/2,y+3/4
21 z+3/4,y+1/4,-x+1/2
22 z+1/4,-y+1/2,x+3/4
23 -z+1/2,y+3/4,x+1/4
24 -z,-y,-x
25 -x,-y,-z
26 x+1/4,y+3/4,-z+1/2
27 x+3/4,-y+1/2,z+1/4
28 -x+1/2,y+1/4,z+3/4
29 -z,-x,-y
30 -z+1/2,x+1/4,y+3/4
31 z+1/4,x+3/4,-y+1/2
32 z+3/4,-x+1/2,y+1/4
33 -y,-z,-x
34 y+3/4,-z+1/2,x+1/4
35 -y+1/2,z+1/4,x+3/4
36 y+1/4,z+3/4,-x+1/2
37 -y+1/4,-x+3/4,z+1/2
38 y,x,z
39 -y+3/4,x+1/2,-z+1/4
40 y+1/2,-x+1/4,-z+3/4
41 -x+1/4,-z+3/4,y+1/2
42 x+1/2,-z+1/4,-y+3/4
43 x,z,y
44 -x+3/4,z+1/2,-y+1/4
45 -z+1/4,-y+3/4,x+1/2
46 -z+3/4,y+1/2,-x+1/4
47 z+1/2,-y+1/4,-x+3/4
48 z,y,x
49 x,y+1/2,z+1/2
50 -x+3/4,-y+3/4,z
51 -x+1/4,y,-z+1/4
52 x+1/2,-y+1/4,-z+3/4
53 z,x+1/2,y+1/2
54 z+1/2,-x+1/4,-y+3/4
55 -z+3/4,-x+3/4,y
56 -z+1/4,x,-y+1/4
57 y,z+1/2,x+1/2
58 -y+1/4,z,-x+1/4
59 y+1/2,-z+1/4,-x+3/4
60 -y+3/4,-z+3/4,x
61 y+3/4,x+3/4,-z
62 -y,-x+1/2,-z+1/2
63 y+1/4,-x,z+1/4
64 -y+1/2,x+1/4,z+3/4
65 x+3/4,z+3/4,-y
66 -x+1/2,z+1/4,y+3/4
67 -x,-z+1/2,-y+1/2
68 x+1/4,-z,y+1/4
69 z+3/4,y+3/4,-x
70 z+1/4,-y,x+1/4
71 -z+1/2,y+1/4,x+3/4
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x+1/4,y+1/4,-z
75 x+3/4,-y,z+3/4
76 -x+1/2,y+3/4,z+1/4
77 -z,-x+1/2,-y+1/2
78 -z+1/2,x+3/4,y+1/4
79 z+1/4,x+1/4,-y
80 z+3/4,-x,y+3/4
81 -y,-z+1/2,-x+1/2
82 y+3/4,-z,x+3/4
83 -y+1/2,z+3/4,x+1/4
84 y+1/4,z+1/4,-x
85 -y+1/4,-x+1/4,z
86 y,x+1/2,z+1/2
87 -y+3/4,x,-z+3/4
88 y+1/2,-x+3/4,-z+1/4
89 -x+1/4,-z+1/4,y
90 x+1/2,-z+3/4,-y+1/4
91 x,z+1/2,y+1/2
92 -x+3/4,z,-y+3/4
93 -z+1/4,-y+1/4,x
94 -z+3/4,y,-x+3/4
95 z+1/2,-y+3/4,-x+1/4
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/4,-y+1/4,z
99 -x+3/4,y+1/2,-z+1/4
100 x,-y+3/4,-z+3/4
101 z+1/2,x,y+1/2
102 z,-x+3/4,-y+3/4
103 -z+1/4,-x+1/4,y
104 -z+3/4,x+1/2,-y+1/4
105 y+1/2,z,x+1/2
106 -y+3/4,z+1/2,-x+1/4
107 y,-z+3/4,-x+3/4
108 -y+1/4,-z+1/4,x
109 y+1/4,x+1/4,-z
110 -y+1/2,-x,-z+1/2
111 y+3/4,-x+1/2,z+1/4
112 -y,x+3/4,z+3/4
113 x+1/4,z+1/4,-y
114 -x,z+3/4,y+3/4
115 -x+1/2,-z,-y+1/2
116 x+3/4,-z+1/2,y+1/4
117 z+1/4,y+1/4,-x
118 z+3/4,-y+1/2,x+1/4
119 -z,y+3/4,x+3/4
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+3/4,y+3/4,-z
123 x+1/4,-y+1/2,z+3/4
124 -x,y+1/4,z+1/4
125 -z+1/2,-x,-y+1/2
126 -z,x+1/4,y+1/4
127 z+3/4,x+3/4,-y
128 z+1/4,-x+1/2,y+3/4
129 -y+1/2,-z,-x+1/2
130 y+1/4,-z+1/2,x+3/4
131 -y,z+1/4,x+1/4
132 y+3/4,z+3/4,-x
133 -y+3/4,-x+3/4,z
134 y+1/2,x,z+1/2
135 -y+1/4,x+1/2,-z+3/4
136 y,-x+1/4,-z+1/4
137 -x+3/4,-z+3/4,y
138 x,-z+1/4,-y+1/4
139 x+1/2,z,y+1/2
140 -x+1/4,z+1/2,-y+3/4
141 -z+3/4,-y+3/4,x
142 -z+1/4,y+1/2,-x+3/4
143 z,-y+1/4,-x+1/4
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/4,-y+3/4,z+1/2
147 -x+3/4,y,-z+3/4
148 x,-y+1/4,-z+1/4
149 z+1/2,x+1/2,y
150 z,-x+1/4,-y+1/4
151 -z+1/4,-x+3/4,y+1/2
152 -z+3/4,x,-y+3/4
153 y+1/2,z+1/2,x
154 -y+3/4,z,-x+3/4
155 y,-z+1/4,-x+1/4
156 -y+1/4,-z+3/4,x+1/2
157 y+1/4,x+3/4,-z+1/2
158 -y+1/2,-x+1/2,-z
159 y+3/4,-x,z+3/4
160 -y,x+1/4,z+1/4
161 x+1/4,z+3/4,-y+1/2
162 -x,z+1/4,y+1/4
163 -x+1/2,-z+1/2,-y
164 x+3/4,-z,y+3/4
165 z+1/4,y+3/4,-x+1/2
166 z+3/4,-y,x+3/4
167 -z,y+1/4,x+1/4
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+3/4,y+1/4,-z+1/2
171 x+1/4,-y,z+1/4
172 -x,y+3/4,z+3/4
173 -z+1/2,-x+1/2,-y
174 -z,x+3/4,y+3/4
175 z+3/4,x+1/4,-y+1/2
176 z+1/4,-x,y+1/4
177 -y+1/2,-z+1/2,-x
178 y+1/4,-z,x+1/4
179 -y,z+3/4,x+3/4
180 y+3/4,z+1/4,-x+1/2
181 -y+3/4,-x+1/4,z+1/2
182 y+1/2,x+1/2,z
183 -y+1/4,x,-z+1/4
184 y,-x+3/4,-z+3/4
185 -x+3/4,-z+1/4,y+1/2
186 x,-z+3/4,-y+3/4
187 x+1/2,z+1/2,y
188 -x+1/4,z,-y+1/4
189 -z+3/4,-y+1/4,x+1/2
190 -z+1/4,y,-x+1/4
191 z,-y+3/4,-x+3/4
192 z+1/2,y+1/2,x
_cell_length_a 10.6990(7)
_cell_length_b 10.6990(7)
_cell_length_c 10.6990(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1224.70(14)
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z 8
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_cell_measurement_temperature 293
_cell_special_details
?
_exptl_crystal_density_diffrn 4.4308
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 1473
_exptl_absorpt_coefficient_mu 10.161
_exptl_crystal_description block
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.120
_exptl_crystal_size_rad 0.100
_exptl_crystal_colour ?
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
'Jana2006 (Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min 0.2295
_exptl_absorpt_correction_T_max 0.2853
#=======================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details ?
_diffrn_ambient_temperature 293
_diffrn_source ?
_diffrn_source_power ?
_diffrn_source_voltage ?
_diffrn_source_current ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-cycle diffractometer'
_diffrn_measurement_device_type 'Nonius CCD'
_diffrn_detector ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method Phi-omega-scan
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number 3412
_diffrn_reflns_theta_min 6.61
_diffrn_reflns_theta_max 34.85
_diffrn_reflns_theta_full 34.85
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents 0.0836
_diffrn_reflns_av_sigmaI/netI 0.0201
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 15
_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
? ? ?
#=======================================================================
# 8. REFINEMENT DATA
_refine_special_details
?
_reflns_number_total 155
_reflns_number_gt 121
_reflns_threshold_expression 'I>2\s(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0474
_refine_ls_wR_factor_gt 0.1086
_refine_ls_R_factor_all 0.0640
_refine_ls_wR_factor_ref 0.1144
_refine_ls_goodness_of_fit_ref 1.57
_refine_ls_goodness_of_fit_gt 1.70
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 155
_refine_ls_number_parameters 8
_refine_ls_number_restraints 0
_refine_ls_number_constraints 4
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details 'w=1/(\s^2^(I)+0.001936I^2^)'
_refine_ls_hydrogen_treatment ?
_refine_ls_shift/su_max 0.0105
_refine_ls_shift/su_mean 0.0036
_refine_diff_density_max 2.66
_refine_diff_density_min -2.45
_refine_ls_extinction_method 'none'
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
_refine_ls_abs_structure_Rogers ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In -0.7276 1.3100
'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Al 0.0645 0.0514
'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
'unknown'
_computing_cell_refinement
'unknown'
_computing_data_reduction
'unknown'
_computing_structure_solution
'unknown'
_computing_structure_refinement ?
_computing_molecular_graphics
'unknown'
_computing_publication_material ?
#=======================================================================
# 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_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Inoh In 0.5 0.5 0.5 Uani 0.0269(3) 16 0.901(4) d . . .
Aloh Al 0.5 0.5 0.5 Uani 0.0269(3) 16 0.099(4) d . . .
Intd In 0.125 0.125 0.125 Uani 0.0147(4) 8 0.572(4) d . . .
Altd Al 0.125 0.125 0.125 Uani 0.0147(4) 8 0.095(4) d . . .
S S 0.25678(17) 0.25678(17) 0.25678(17) Uani 0.0193(3) 32 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
Inoh In 0.0269(5) 0.0269(5) 0.0269(5) -0.0001(4) -0.0001(4) -0.0001(4)
Aloh Al 0.0269(5) 0.0269(5) 0.0269(5) -0.0001(4) -0.0001(4) -0.0001(4)
Intd In 0.0147(8) 0.0147(8) 0.0147(8) 0 0 0
Altd Al 0.0147(8) 0.0147(8) 0.0147(8) 0 0 0
S S 0.0193(6) 0.0193(6) 0.0193(6) 0.0002(7) 0.0002(7) 0.0002(7)
#=======================================================================
# 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
Inoh S . 50_555 2.6043(19) ?
Inoh S . 147_555 2.6043(19) ?
Inoh S . 100_555 2.6043(19) ?
Inoh S . 109_556 2.6043(19) ?
Inoh S . 63_565 2.6043(19) ?
Inoh S . 160_655 2.6043(19) ?
Aloh S . 50_555 2.6043(19) ?
Aloh S . 147_555 2.6043(19) ?
Aloh S . 100_555 2.6043(19) ?
Aloh S . 109_556 2.6043(19) ?
Aloh S . 63_565 2.6043(19) ?
Aloh S . 160_655 2.6043(19) ?
Intd S . . 2.4420(19) ?
Intd S . 98_555 2.4420(19) ?
Intd S . 51_555 2.4420(19) ?
Intd S . 148_555 2.4420(19) ?
Altd S . . 2.4420(19) ?
Altd S . 98_555 2.4420(19) ?
Altd S . 51_555 2.4420(19) ?
Altd S . 148_555 2.4420(19) ?
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
S Inoh S 50_555 . 147_555 86.77(6) ?
S Inoh S 50_555 . 100_555 86.77(6) ?
S Inoh S 50_555 . 109_556 180.0(5) ?
S Inoh S 50_555 . 63_565 93.23(6) ?
S Inoh S 50_555 . 160_655 93.23(6) ?
S Inoh S 147_555 . 100_555 86.77(6) ?
S Inoh S 147_555 . 109_556 93.23(6) ?
S Inoh S 147_555 . 63_565 180.0(5) ?
S Inoh S 147_555 . 160_655 93.23(6) ?
S Inoh S 100_555 . 109_556 93.23(6) ?
S Inoh S 100_555 . 63_565 93.23(6) ?
S Inoh S 100_555 . 160_655 180.0(5) ?
S Inoh S 109_556 . 63_565 86.77(6) ?
S Inoh S 109_556 . 160_655 86.77(6) ?
S Inoh S 63_565 . 160_655 86.77(6) ?
S Aloh S 50_555 . 147_555 86.77(6) ?
S Aloh S 50_555 . 100_555 86.77(6) ?
S Aloh S 50_555 . 109_556 180.0(5) ?
S Aloh S 50_555 . 63_565 93.23(6) ?
S Aloh S 50_555 . 160_655 93.23(6) ?
S Aloh S 147_555 . 100_555 86.77(6) ?
S Aloh S 147_555 . 109_556 93.23(6) ?
S Aloh S 147_555 . 63_565 180.0(5) ?
S Aloh S 147_555 . 160_655 93.23(6) ?
S Aloh S 100_555 . 109_556 93.23(6) ?
S Aloh S 100_555 . 63_565 93.23(6) ?
S Aloh S 100_555 . 160_655 180.0(5) ?
S Aloh S 109_556 . 63_565 86.77(6) ?
S Aloh S 109_556 . 160_655 86.77(6) ?
S Aloh S 63_565 . 160_655 86.77(6) ?
S Intd S . . 98_555 109.47(6) ?
S Intd S . . 51_555 109.47(6) ?
S Intd S . . 148_555 109.47(6) ?
S Intd S 98_555 . 51_555 109.47(6) ?
S Intd S 98_555 . 148_555 109.47(6) ?
S Intd S 51_555 . 148_555 109.47(6) ?
S Altd S . . 98_555 109.47(6) ?
S Altd S . . 51_555 109.47(6) ?
S Altd S . . 148_555 109.47(6) ?
S Altd S 98_555 . 51_555 109.47(6) ?
S Altd S 98_555 . 148_555 109.47(6) ?
S Altd S 51_555 . 148_555 109.47(6) ?
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
2 2 2 40550.15 34697.16 357.52 o
3 3 1 10623.22 10726.97 152.63 o
3 3 3 87438.49 88170.58 760.94 o
4 0 0 505089.72 490592.31 1503.22 o
4 2 2 27032.74 26051.20 232.35 o
4 4 0 769612.38 802298.00 1809.99 o
4 4 2 68.32 1483.23 152.85 o
4 4 4 226329.33 219151.94 1126.80 o
5 1 1 156958.00 160331.75 501.59 o
5 3 1 16470.39 15733.80 156.36 o
5 3 3 87236.92 89332.30 436.36 o
5 5 1 20843.51 20284.08 278.68 o
5 5 3 84227.56 87914.29 520.91 o
5 5 5 82409.57 89943.47 944.09 o
6 2 0 19254.58 18109.30 242.67 o
6 2 2 24585.33 23272.28 283.51 o
6 4 2 17404.47 17193.98 181.62 o
6 4 4 37.91 298.67 220.93 <
6 6 0 15960.86 16343.66 404.08 o
6 6 2 12173.86 11965.55 298.01 o
6 6 4 8311.80 8144.60 251.23 o
6 6 6 6285.50 6860.55 570.32 o
7 1 1 4415.93 5059.11 177.22 o
7 3 1 47579.68 47445.18 287.25 o
7 3 3 388.32 1616.97 206.21 o
7 5 1 49428.63 51728.85 307.01 o
7 5 3 2061.48 2824.60 172.39 o
7 5 5 3869.93 4521.73 325.02 o
7 7 1 85.30 486.65 297.57 <
7 7 3 14992.12 15081.35 392.66 o
7 7 5 18317.32 17666.13 413.30 o
7 7 7 492.48 1607.97 1069.05 <
8 0 0 419458.66 445847.88 1979.97 o
8 2 2 13219.67 14357.74 310.75 o
8 4 0 125284.78 123008.51 678.81 o
8 4 2 127.18 5.49 187.33 <
8 4 4 255285.33 271619.34 1073.23 o
8 6 2 8072.15 7578.01 231.03 o
8 6 4 81.51 1112.53 241.13 o
8 6 6 7488.60 7980.77 417.25 o
8 8 0 163777.16 172308.94 1425.91 o
8 8 2 280.90 1049.51 433.51 o
8 8 4 45827.52 44232.75 673.76 o
8 8 6 184.58 290.54 503.12 <
8 8 8 73661.51 76787.86 1570.42 o
9 1 1 11220.37 10866.42 246.40 o
9 3 1 51336.07 52687.00 375.75 o
9 3 3 4324.27 4048.91 312.28 o
9 5 1 51669.92 54279.59 442.29 o
9 5 3 6180.38 5759.66 264.63 o
9 5 5 8367.33 8990.31 406.27 o
9 7 1 2202.26 2005.02 287.91 o
9 7 3 20692.98 21197.65 380.80 o
9 7 5 21379.34 22239.47 522.89 o
9 7 7 247.17 1393.41 638.18 o
9 9 1 5010.34 3818.98 639.94 o
9 9 3 22683.13 23437.65 737.66 o
9 9 5 23818.40 26456.82 738.54 o
9 9 7 1104.86 686.27 885.90 <
9 9 9 2492.69 4216.69 677.93 o
10 2 0 9779.96 9073.32 363.89 o
10 2 2 6334.39 5516.99 392.44 o
10 4 2 6405.22 6996.05 304.60 o
10 4 4 15.36 704.50 395.51 <
10 6 0 4106.99 3684.36 467.33 o
10 6 2 3562.75 3751.34 357.74 o
10 6 4 7270.58 7614.68 414.18 o
10 6 6 2175.20 2775.84 606.12 o
10 8 2 5030.14 3878.06 465.57 o
10 8 4 34.99 -470.84 502.68 <
10 8 6 2389.41 3142.59 483.14 o
10 8 8 80.66 671.34 1185.00 <
10 10 0 5588.31 5466.04 1186.54 o
10 10 2 1430.11 2430.84 720.97 o
10 10 4 1574.16 920.82 712.63 <
10 10 6 976.74 1412.08 1536.38 <
10 10 8 3136.22 2556.24 477.43 o
11 1 1 17496.19 17582.03 435.92 o
11 3 1 3.34 134.40 287.91 <
11 3 3 9627.04 10010.60 500.05 o
11 5 1 336.30 114.42 410.89 <
11 5 3 11936.37 12178.35 405.84 o
11 5 5 13070.62 15356.30 695.06 o
11 7 1 6689.96 6519.72 507.07 o
11 7 3 464.59 971.55 489.95 <
11 7 5 14.56 -283.07 449.54 <
11 7 7 2391.68 2299.51 845.49 o
11 9 1 9377.44 8924.64 593.38 o
11 9 3 82.04 1545.82 599.31 o
11 9 5 258.71 707.58 661.68 <
11 9 7 4548.20 4438.06 389.80 o
11 9 9 5043.60 4946.01 576.25 o
11 11 1 333.83 1249.35 1156.45 <
11 11 3 1821.01 1449.85 359.50 o
11 11 5 2688.86 3018.07 568.78 o
11 11 7 704.84 1350.37 676.83 <
12 0 0 45611.07 44177.85 1300.30 o
12 2 2 5130.54 5927.44 577.57 o
12 4 0 108346.60 112143.85 1155.36 o
12 4 2 108.36 200.28 426.48 <
12 4 4 28525.36 25053.08 734.37 o
12 6 2 4149.72 3742.78 550.78 o
12 6 4 71.62 -433.51 662.34 <
12 6 6 2468.13 1643.55 1044.89 <
12 8 0 17980.76 16374.40 879.53 o
12 8 2 248.93 486.43 593.82 <
12 8 4 50683.82 51154.36 799.15 o
12 8 6 165.63 679.69 323.48 o
12 8 8 7219.99 6624.03 699.67 o
12 10 2 2089.39 2006.34 230.37 o
12 10 4 31.57 585.69 289.00 o
12 10 6 2307.50 2129.32 432.85 o
12 12 0 24933.96 23603.23 854.93 o
12 12 2 226.98 1323.80 549.90 o
13 1 1 23385.28 23188.61 989.11 o
13 3 1 2273.95 2579.73 506.42 o
13 3 3 15658.03 14494.56 783.12 o
13 5 1 3125.09 2830.09 601.73 o
13 5 3 15976.62 17411.39 751.28 o
13 5 5 16683.64 17794.38 1032.38 o
13 7 1 10755.77 11246.34 692.20 o
13 7 3 445.86 879.97 560.22 <
13 7 5 686.31 743.59 293.40 o
13 7 7 5382.45 4626.48 552.97 o
13 9 1 11687.99 11210.10 303.94 o
13 9 3 1075.15 662.78 288.56 o
13 9 5 1543.21 2737.63 389.80 o
13 11 1 84.38 680.56 335.12 o
14 2 0 2883.03 2434.79 1064.00 o
14 2 2 1470.98 552.75 956.83 <
14 4 2 3442.81 3288.85 532.55 o
14 4 4 4.34 -681.00 731.51 <
14 6 0 3919.78 3599.37 913.57 o
14 6 2 1004.15 1128.56 653.99 <
14 6 4 1410.27 1737.76 673.76 o
14 6 6 705.55 91.36 466.23 <
14 8 2 1764.90 1792.22 296.47 o
14 8 4 10.11 -193.47 361.04 <
14 8 6 2268.29 3022.90 588.11 o
14 10 0 704.30 1408.78 504.22 o
15 1 1 73.95 328.97 284.83 <
15 3 1 3289.52 2765.96 282.85 o
15 3 3 392.17 1342.90 391.56 o
15 5 1 3975.54 4118.96 270.56 o
15 5 3 68.18 157.24 301.52 <
15 5 5 1.70 -724.27 419.45 <
15 7 1 311.68 143.40 332.27 <
15 7 3 1362.87 1915.42 418.57 o
16 0 0 35102.89 35807.94 1906.42 o
16 2 2 2064.83 3364.83 474.13 o
16 4 0 7096.98 6943.12 648.28 o
16 4 2 53.52 -1080.91 422.53 <
16 4 4 24789.07 22890.38 959.03 o
16 6 2 1522.04 590.96 446.02 <
17 1 1 753.34 2734.78 539.14 o