#=======================================================================
data_global


_publ_section_keywords
;
bowlesite, platinum-group mineral, PtSnS, Merensky Reef, Bushveld complex,
South Africa, crystal structure
;
#Added by publCIF




# Following commented-out by publCIF
#_publ_manuscript_text
#;
#
#;
#
#Added by publCIF



_audit_update_record
;
2020-04-23 # Formatted by publCIF

;
_publcif_datablock.id '{0c8a5477-7cda-4055-b7e1-6bc52acb00bb}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
;
;
Synthetic PtSnS was prepared using the evacuated silica glass tube method in
the Laboratory of Experimental Mineralogy of the Czech Geological Survey in
Prague. Platinum (99.95%), tin (99.9999%) and sulphur (99.9999%) were used as
starting materials for the synthesis. The evacuated tube with its charge was
sealed, heated at 300°C for 1 month and afterwards annealed at 1000°C for 2
days. After cooling in a cold-water bath, the charge was ground to powder in
acetone using an agate mortar, and thoroughly mixed to homogenize. The
pulverized charge was sealed in an evacuated silica-glass tube again, and
re-heated at 600°C for 7 months. The experimental product was rapidly
quenched in cold water
;

 subsection 
;
Refinement
;
;
Crystal structure investigations were performed on synthetic PtSnS only. Powder
X-ray diffraction data were collected in Bragg-Brentano geometry using a
Bruker D8 Advance powder diffractometer. Nickel-filtered CuKα
radiation was used, as well as 10 mm automatic divergence slit and a Lynx
Eye-XE detector. Data were collected in the angular range from 10 to 140% of
2θ with 0.01° steps.

In this work, the four possible structural models for PtSnS have been tested
through Rietveld refinement on powder X-ray diffraction data of synthetic
PtSnS. Rietveld refinement was performed by means of the Topas 5 program
(Bruker AXS, 2014) and involved refinement of unit-cell parameters, atomic
coordinates, isotropic, size and strain. Isotropic displacement parameters
were fixed during the refinement (Biso = 0.2 Å² for all atoms).
Background was determined by means of a Chebyshev polynomial function of the
5th order. The following structural models have been taken into account:

a) pyrite-type structure (Pa-3): Pt at 4a; Sn and S disordered at
8c positions;

b) ullmannite-type structure (P2₁3): Pt, Sn and S at three distinct
4a positions;

c) cobaltite-type structure (Pca2₁): Pt, Sn and S at three distinct
4a positions;

d) R3 structure: Pt at 1a and 3b, Sn at 1a and
3b, S at 1a and 3b distinct positions. Although the
powder X-ray diffraction patterns of phases with pyrite, ullmannite and
cobaltite type structures look similar, using diffraction data measured up to
a high diffraction angle (145 °2θ) and on a diffractometer with a high
resolution (e.g. compared to a Gandolfi chamber), it is possible to
distinguish between all the above-mentioned four structure models. Rietveld
refinement unambiguously shows that PtSnS adopts the cobaltite-structure type
(Pca2₁). The cubic models with pyrite- and ullmannite-type structures
cannot fit either the observed diffractions in the powder pattern of PtSnS or
the apparent peak splitting. This indicates unambiguously the Pca2₁
symmetry. Neither can the structure model proposed by Weihrich et al.
(2004) in R3 space group fit all observed diffractions (see Fig. 6).
Only the cobaltite-structure model explains all observed diffractions, giving
a good fit with the split peaks and achieving significantly lower Rwp
agreement factor (8.975%) than those for disordered pyrite, ullmannite and
R3 structure models (32.071, 39.401 and 31.132 %). Therefore, the final
refinement of synthetic PtSnS was performed in the Pca2₁ symmetry
using the cobaltite-structure model
;

# publcif _publ_body_element loop end
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 25/10/2015'


# 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                       'Mineralogical Magazine'
_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                'Anna Vymazalova'
_publ_contact_author_address
?
_publ_contact_author_email               'anna.vymazalova@geology.cz'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Mineralogical Magazine'
_publ_requested_category                 ?

_publ_contact_letter
?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title Bowlesite, PtSnS, a new platinum group mineral (PGM) from the Merensky
Reef of the Bushveld Complex, South Africa
;

_publ_section_title_footnote
.
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Vymazalová, Anna'
;
Czech Geological Survey
Geologická 6
152 00 Prague 5
Czech Republic
;
;
? # footnote
;
?
'Zaccarini, Federica'
;
Department of Applied Geological Sciences and Geophysics, University of Leoben,
Peter Tunner Str. 5, A-8700 Leoben, Austria
;
.
.
'Garuti, Giorgio'
;
Department of Applied Geological Sciences and Geophysics, University of Leoben,
Peter Tunner Str. 5, A-8700 Leoben, Austria
;
.
.
'Laufek, Frantisek'
;
Czech Geologial Survey
Geologicka 6
152 00 Prague
Czech Republic
;
.
.
'Mauro, Daniela'
;
Dipartimento di Scienze della Terra, Universita di Pisa, Via Santa Maria 53,
I-56126 Pisa, Italy
;
.
.
'Stanley, Chris J.'
;
Department of Earth Sciences, Natural History Museum, London SW7 5BD, United
Kingdom
;
.
.
'Biagioni, Cristian'
;
Dipartimento di Scienze della Terra, Università di Pisa, Via Santa Maria 53,
I-56126 Pisa, Italy
;
.
.



#=======================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
# Following commented-out by publCIF
#_publ_section_exptl_prep
#;
#
#;
#

# Following commented-out by publCIF
#_publ_section_exptl_refinement
#;
#
#;
#

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2014). Z. Kristallogr.
229(5), 345--352.

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.

# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, #G.L.,
Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and
refinement, #J.Appl.Cryst. (2012). 45, 357-361

# 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
?



#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Pt1 S1 Sn1'
_chemical_formula_weight                 345.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P c a 21'
_symmetry_space_group_name_Hall          'P 2c -2ac '
_symmetry_Int_Tables_number              29

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   x+1/2,-y,z
 4   -x+1/2,y,z+1/2

_cell_length_a                           6.11511(10)
_cell_length_b                           6.12383(10)
_cell_length_c                           6.09667(11)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             228.31(1)


_cell_formula_units_Z                    4
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            10.0613
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     576

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        
'zero-background silicon specimen holder'
_pd_spec_mount_mode                      reflection
_pd_spec_shape                           ?
_pd_char_particle_morphology             'block'
_pd_char_colour                          grey
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     ?

_exptl_absorpt_coefficient_mu            204.932
_exptl_crystal_description               block
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
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                   ?
_pd_instr_location
?
_pd_calibration_special_details
?

_diffrn_ambient_temperature              293
_diffrn_source                           'sealed X-ray tube'
_diffrn_source_target                    Cu
_diffrn_source_type                      'X-ray tube'
_diffrn_radiation_type                   'Cu K\a'
_diffrn_radiation_wavelength             1.54175
_diffrn_radiation_monochromator          'secondary beta-filter'
_diffrn_measurement_device               'powder x-ray diffractometer' 
_diffrn_measurement_device_type          
'Bruker D8 Advance'
_diffrn_detector                         'Lynx Eye-XE'
_diffrn_detector_type                    'position sensitive solid state' 

_pd_meas_scan_method                     cont
_pd_meas_special_details
?
_pd_meas_number_of_points                18090
_pd_meas_2theta_range_min                10.000
_pd_meas_2theta_range_max                140.002
_pd_meas_2theta_range_inc                0.007

_diffrn_radiation_probe                  x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
?
_pd_proc_ls_profile_function             'fundamental parameter approach'
_pd_proc_ls_background_function          '5 Chebyshev  polynoms'
_pd_proc_ls_pref_orient_corr             none 
_pd_proc_ls_prof_R_factor                0.068
_pd_proc_ls_prof_wR_factor               0.089
_pd_proc_ls_prof_wR_expected             0.058

_refine_special_details
?

_refine_ls_R_factor_gt                   0.068                                  
  
_refine_ls_wR_factor_gt                  0.089
_refine_ls_R_factor_all                  0.068
_refine_ls_wR_factor_all                 0.089
_refine_ls_goodness_of_fit_all           1.583
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             14
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0005
_refine_ls_shift/su_mean                 0.0002
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                10
_pd_proc_2theta_range_max                140.002
_pd_proc_2theta_range_inc                0.007
_pd_proc_wavelength                      ?



_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Pt  -4.5932  6.9264
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.3331  0.5567
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sn   0.0259  5.4591
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               
'powder x-ray diffractometer Bruker D8 Advance'
_computing_cell_refinement               'Rietveld refinement'
_computing_data_reduction                ?
_computing_structure_solution            'Rietveld refinement - Topas 5'
_computing_structure_refinement          'Topas 5'
_computing_molecular_graphics            'Diamond 4'
_computing_publication_material          'publCIF, JANA2006'

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
  S1 S 0.6212(6) 0.3752(7) 0.3771(8) Uiso 0.008 4 1 d . . .
  Sn1 Sn 0.3817(2) 0.1334(2) 0.6179(3) Uiso 0.008 4 1 d . . .
  Pt1 Pt 0.0092(1) 0.7336(1) 0.0035(3) Uiso 0.008 4 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
 ? ? ? ? ? ? ? ?

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
  S1 Sn1 . . 2.5480(45) ?
  Sn1 Pt1 . 2_565 2.6201(15) ?
  Sn1 Pt1 . 3_566 2.6074(24) ?
  Sn1 Pt1 . 4_545 2.6316(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
   S1 Sn1 Pt1 . . 2_565 100.98 ?
  S1 Sn1 Pt1 . . 3_566 99.56 ?
  S1 Sn1 Pt1 . . 4_545 104.02 ?
  Pt1 Sn1 Pt1 2_565 . 3_566 114.57 ?
  Pt1 Sn1 Pt1 2_565 . 4_545 116.74 ?
  Pt1 Sn1 Pt1 3_566 . 4_545 116.99 ?
  Sn1 Pt1 Sn1 2_564 . 3_464 82.54 ?
  Sn1 Pt1 Sn1 2_564 . 4_564 82.62 ?
  Sn1 Pt1 Sn1 3_464 . 4_564 91.39 ?

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
 ? ? ? ? ? ? ? ? ? ? ?
loop_
_publcif_info_cif.paper_type
 ?



_publcif_funding_html
;
;
