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

_audit_creation_method                   'Jana2006 Version : 24/09/2015'


# 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                       '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
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
'Eigner, V\'aclav'
;
eigner@fzu.cz
;
;
Institute of Physics AS CR, v.v.i.
Na Slovance 2
182 21 Prague 8
Czech Republic
;
'Du\<sek, Michal'
;
dusek@fzu.cz
;
;
Institute of Physics AS CR, v.v.i.,
Na Slovance 2
182 21 Prague 8
Czech Republic
;
 ?       # name
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
;
All hydrogen atoms were discernible in difference Fourier maps and could be
refined to reasonable geometry, but according to common practice they were kept 
in ideal positions with C--H = 0.96 \%A and U~iso~(H) set to 1.2U~eq~(C). 
All non-hydrogen atoms were refined using harmonic refinement.
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; 
This work was supported by the Czech Science Foundation,
grant No. 14-03276s.
;
_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.

Rohlicek J. & Husak M. (2007). J. Appl. Cryst. 40, 600-601.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'C28 H20 Cl4 N2 S2'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C28 H20 Cl4 N2 S2'
_chemical_formula_weight                 590.4
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/c 1'
_symmetry_space_group_name_Hall          '-P 2ycb'
_symmetry_Int_Tables_number              14

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

_cell_length_a                           21.7248(19)
_cell_length_b                           7.0996(7)
_cell_length_c                           16.5830(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90.535(6)
_cell_angle_gamma                        90
_cell_volume                             2557.6(4)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            2188
_cell_measurement_theta_min              4.08
_cell_measurement_theta_max              74.75
_cell_measurement_temperature            100.00(10)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            1.5333
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1208

_exptl_absorpt_coefficient_mu            5.908
_exptl_crystal_description               'platelet'
_exptl_crystal_size_max                  0.162
_exptl_crystal_size_mid                  0.139
_exptl_crystal_size_min                  0.033
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'yellow'
_exptl_absorpt_correction_type           'analytical'
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.38.41	
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min          0.451
_exptl_absorpt_correction_T_max          0.822
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              100
_diffrn_source                           'micro-focus sealed X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Cu K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             1.54184
_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         5.2027
_diffrn_measurement_method               '\w scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8985
_diffrn_reflns_theta_min                 4.07
_diffrn_reflns_theta_max                 75.02
_diffrn_reflns_theta_full                70.6
_diffrn_measured_fraction_theta_max      0.95
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0714
_diffrn_reflns_av_unetI/netI             0.1076
_diffrn_reflns_limit_h_min               -27
_diffrn_reflns_limit_h_max               27
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -7
_diffrn_reflns_limit_l_max               20
_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                     4991
_reflns_number_gt                        3234
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0931
_refine_ls_wR_factor_gt                  0.2334
_refine_ls_R_factor_all                  0.1249
_refine_ls_wR_factor_ref                 0.2465
_refine_ls_goodness_of_fit_ref           1.76
_refine_ls_goodness_of_fit_gt            2.08
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 4991
_refine_ls_number_parameters             325
_refine_ls_number_restraints             0
_refine_ls_number_constraints            80
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0103
_refine_ls_shift/su_mean                 0.0014
_refine_diff_density_max                 1.11
_refine_diff_density_min                 -1.05
_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
 C    0.0181  0.0091
 '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'
 Cl   0.3639  0.7018
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 N    0.0311  0.0180
 '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'

_computing_data_collection
 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.41 (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
 ? ? ? ? ? ?

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
  Cl1a Cl 0.97689(8) 0.3067(3) 0.06025(10) Uani 0.0270(5) 4 1 d . . .
  Cl2a Cl 0.99755(11) 0.0378(3) -0.24021(11) Uani 0.0374(6) 4 1 d . . .
  Cl1b Cl 0.14955(8) 0.2489(3) -0.15150(10) Uani 0.0270(5) 4 1 d . . .
  Cl2b Cl 0.13391(9) 0.4431(3) 0.15916(10) Uani 0.0279(5) 4 1 d . . .
  S1a S 0.65787(8) 0.1546(3) 0.00073(11) Uani 0.0259(5) 4 1 d . . .
  S1b S 0.46864(8) 0.2507(3) -0.07168(11) Uani 0.0247(5) 4 1 d . . .
  N1a N 0.7849(3) 0.1542(10) 0.0460(4) Uani 0.0240(17) 4 1 d . . .
  N1b N 0.3471(3) 0.3267(9) -0.1267(4) Uani 0.0234(17) 4 1 d . . .
  C1a C 0.6843(4) 0.1889(10) 0.1010(4) Uani 0.023(2) 4 1 d . . .
  C2a C 0.7477(4) 0.1886(10) 0.1134(4) Uani 0.022(2) 4 1 d . . .
  C3a C 0.7719(4) 0.2173(11) 0.1917(4) Uani 0.026(2) 4 1 d . . .
  C4a C 0.7323(4) 0.2474(12) 0.2556(4) Uani 0.029(2) 4 1 d . . .
  C5a C 0.6695(4) 0.2450(12) 0.2434(5) Uani 0.031(2) 4 1 d . . .
  C6a C 0.6451(4) 0.2157(12) 0.1667(5) Uani 0.029(2) 4 1 d . . .
  C7a C 0.5777(3) 0.2218(12) 0.0079(4) Uani 0.026(2) 4 1 d . . .
  C8a C 0.8400(3) 0.1996(10) 0.0460(4) Uani 0.0199(19) 4 1 d . . .
  C9a C 0.8803(3) 0.1646(10) -0.0232(4) Uani 0.0198(19) 4 1 d . . .
  C10a C 0.9421(3) 0.2038(10) -0.0245(4) Uani 0.0198(18) 4 1 d . . .
  C11a C 0.9794(3) 0.1698(11) -0.0909(4) Uani 0.023(2) 4 1 d . . .
  C12a C 0.9513(4) 0.0877(11) -0.1585(4) Uani 0.025(2) 4 1 d . . .
  C13a C 0.8907(4) 0.0431(11) -0.1597(4) Uani 0.029(2) 4 1 d . . .
  C14a C 0.8546(4) 0.0782(11) -0.0928(5) Uani 0.026(2) 4 1 d . . .
  C1b C 0.4456(4) 0.2355(11) -0.1746(4) Uani 0.025(2) 4 1 d . . .
  C2b C 0.3845(3) 0.2790(10) -0.1924(5) Uani 0.023(2) 4 1 d . . .
  C3b C 0.3644(4) 0.2840(12) -0.2722(5) Uani 0.030(2) 4 1 d . . .
  C4b C 0.4045(4) 0.2301(12) -0.3330(5) Uani 0.031(2) 4 1 d . . .
  C5b C 0.4629(4) 0.1759(12) -0.3153(5) Uani 0.029(2) 4 1 d . . .
  C6b C 0.4849(4) 0.1743(11) -0.2359(5) Uani 0.027(2) 4 1 d . . .
  C7b C 0.5505(3) 0.2077(11) -0.0769(4) Uani 0.024(2) 4 1 d . . .
  C8b C 0.2911(3) 0.2888(10) -0.1283(4) Uani 0.022(2) 4 1 d . . .
  C9b C 0.2505(3) 0.3280(9) -0.0593(4) Uani 0.0184(18) 4 1 d . . .
  C10b C 0.1871(4) 0.3139(9) -0.0622(4) Uani 0.0202(19) 4 1 d . . .
  C11b C 0.1503(3) 0.3470(10) 0.0044(4) Uani 0.0194(18) 4 1 d . . .
  C12b C 0.1797(4) 0.3985(10) 0.0767(4) Uani 0.022(2) 4 1 d . . .
  C13b C 0.2413(4) 0.4129(10) 0.0820(4) Uani 0.024(2) 4 1 d . . .
  C14b C 0.2776(3) 0.3810(11) 0.0143(4) Uani 0.0227(19) 4 1 d . . .
  H1c3a H 0.815581 0.215893 0.20077 Uiso 0.0317 4 1 d . . .
  H1c4a H 0.748703 0.270108 0.308671 Uiso 0.0343 4 1 d . . .
  H1c5a H 0.642423 0.263731 0.288088 Uiso 0.0369 4 1 d . . .
  H1c6a H 0.601256 0.213775 0.158706 Uiso 0.0352 4 1 d . . .
  H1c7a H 0.556775 0.135782 0.042845 Uiso 0.0307 4 1 d . . .
  H2c7a H 0.574959 0.349584 0.026448 Uiso 0.0307 4 1 d . . .
  H1c8a H 0.857049 0.259942 0.092975 Uiso 0.0239 4 1 d . . .
  H1c11a H 1.022372 0.201191 -0.090251 Uiso 0.0277 4 1 d . . .
  H1c13a H 0.872597 -0.012964 -0.207028 Uiso 0.0352 4 1 d . . .
  H1c14a H 0.811918 0.043625 -0.09369 Uiso 0.0313 4 1 d . . .
  H1c3b H 0.323333 0.324202 -0.285246 Uiso 0.0355 4 1 d . . .
  H1c4b H 0.390638 0.231371 -0.388085 Uiso 0.0366 4 1 d . . .
  H1c5b H 0.489641 0.137959 -0.358141 Uiso 0.0353 4 1 d . . .
  H1c6b H 0.525869 0.132214 -0.223586 Uiso 0.032 4 1 d . . .
  H1c7b H 0.557572 0.08368 -0.097888 Uiso 0.029 4 1 d . . .
  H2c7b H 0.569179 0.300659 -0.110822 Uiso 0.029 4 1 d . . .
  H1c8b H 0.273713 0.232193 -0.175923 Uiso 0.0268 4 1 d . . .
  H1c11b H 0.10636 0.334951 0.000978 Uiso 0.0232 4 1 d . . .
  H1c13b H 0.26047 0.44516 0.13255 Uiso 0.0283 4 1 d . . .
  H1c14b H 0.321437 0.395558 0.018187 Uiso 0.0272 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
 Cl1a Cl 0.0270(8) 0.0357(9) 0.0181(8) -0.0029(6) -0.0014(6) -0.0025(7)
 Cl2a Cl 0.0573(13) 0.0363(10) 0.0187(8) 0.0060(9) 0.0100(8) -0.0023(8)
 Cl1b Cl 0.0251(8) 0.0404(10) 0.0156(8) -0.0002(7) -0.0022(6) -0.0013(7)
 Cl2b Cl 0.0397(10) 0.0296(9) 0.0147(8) -0.0011(7) 0.0058(6) 0.0016(7)
 S1a S 0.0164(7) 0.0361(10) 0.0252(9) 0.0004(6) 0.0012(6) 0.0008(7)
 S1b S 0.0163(7) 0.0337(9) 0.0241(9) -0.0001(6) 0.0023(6) -0.0003(7)
 N1a N 0.025(3) 0.027(3) 0.020(3) 0.002(2) 0.004(2) 0.004(3)
 N1b N 0.026(3) 0.024(3) 0.020(3) 0.003(2) 0.002(2) -0.002(2)
 C1a C 0.036(4) 0.013(3) 0.019(3) 0.000(2) 0.001(3) 0.005(3)
 C2a C 0.035(4) 0.015(3) 0.018(3) 0.003(2) 0.004(3) 0.004(3)
 C3a C 0.030(4) 0.031(4) 0.018(3) 0.000(3) 0.002(3) 0.010(3)
 C4a C 0.040(4) 0.036(4) 0.010(3) 0.001(3) 0.004(3) 0.007(3)
 C5a C 0.038(4) 0.029(4) 0.026(4) -0.003(3) 0.009(3) 0.008(3)
 C6a C 0.026(4) 0.039(4) 0.023(4) -0.001(3) 0.003(3) 0.009(3)
 C7a C 0.011(3) 0.044(4) 0.022(3) 0.001(3) 0.001(2) 0.002(3)
 C8a C 0.032(4) 0.019(3) 0.009(3) 0.003(2) 0.000(2) 0.000(2)
 C9a C 0.036(4) 0.014(3) 0.010(3) 0.001(2) -0.003(2) 0.002(3)
 C10a C 0.032(4) 0.016(3) 0.011(3) 0.002(2) -0.003(2) 0.001(2)
 C11a C 0.023(3) 0.027(4) 0.019(3) 0.003(3) 0.001(3) 0.002(3)
 C12a C 0.035(4) 0.021(3) 0.020(4) 0.005(3) 0.001(3) -0.001(3)
 C13a C 0.049(5) 0.022(4) 0.017(3) 0.000(3) -0.001(3) 0.003(3)
 C14a C 0.029(4) 0.024(4) 0.025(4) -0.002(3) -0.003(3) 0.001(3)
 C1b C 0.029(4) 0.026(4) 0.020(3) -0.004(3) 0.003(3) -0.003(3)
 C2b C 0.023(3) 0.023(3) 0.023(4) -0.002(2) 0.007(3) -0.004(3)
 C3b C 0.021(3) 0.039(4) 0.029(4) 0.001(3) 0.000(3) -0.008(3)
 C4b C 0.037(4) 0.033(4) 0.022(4) -0.005(3) 0.005(3) -0.006(3)
 C5b C 0.038(4) 0.032(4) 0.018(3) -0.006(3) 0.007(3) -0.008(3)
 C6b C 0.030(4) 0.028(4) 0.022(4) -0.003(3) 0.003(3) -0.002(3)
 C7b C 0.008(3) 0.040(4) 0.024(4) 0.002(2) 0.002(2) -0.004(3)
 C8b C 0.023(3) 0.024(3) 0.020(3) 0.000(2) 0.003(2) -0.002(3)
 C9b C 0.030(3) 0.012(3) 0.013(3) 0.000(2) -0.002(2) 0.002(2)
 C10b C 0.038(4) 0.010(3) 0.012(3) 0.002(2) -0.001(3) 0.000(2)
 C11b C 0.019(3) 0.023(3) 0.016(3) 0.001(2) -0.001(2) 0.002(3)
 C12b C 0.039(4) 0.011(3) 0.016(3) -0.001(2) 0.001(3) 0.001(3)
 C13b C 0.035(4) 0.021(3) 0.015(3) 0.004(3) -0.004(3) 0.003(3)
 C14b C 0.011(3) 0.031(4) 0.027(4) 0.002(2) -0.003(2) -0.002(3)

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
  S1a C1a . . 1.771(7) ?
  S1b C1b . . 1.778(8) ?
  N1a C2a . . 1.407(10) ?
  N1a C8a . . 1.240(10) ?
  N1b C2b . . 1.407(10) ?
  N1b C8b . . 1.247(10) ?
  C1a C2a . . 1.390(11) ?
  C1a C6a . . 1.402(11) ?
  C2a C3a . . 1.412(10) ?
  C3a C4a . . 1.388(11) ?
  C3a H1c3a . . 0.96 ?
  C4a C5a . . 1.377(12) ?
  C4a H1c4a . . 0.96 ?
  C5a C6a . . 1.388(11) ?
  C5a H1c5a . . 0.96 ?
  C6a H1c6a . . 0.96 ?
  C7a C7b . . 1.523(10) ?
  C7a H1c7a . . 0.96 ?
  C7a H2c7a . . 0.96 ?
  C8a C9a . . 1.471(10) ?
  C8a H1c8a . . 0.96 ?
  C9a C10a . . 1.370(11) ?
  C9a C14a . . 1.418(10) ?
  C10a C11a . . 1.396(10) ?
  C11a C12a . . 1.399(10) ?
  C11a H1c11a . . 0.96 ?
  C12a C13a . . 1.355(12) ?
  C13a C14a . . 1.386(11) ?
  C13a H1c13a . . 0.96 ?
  C14a H1c14a . . 0.96 ?
  C1b C2b . . 1.392(11) ?
  C1b C6b . . 1.401(11) ?
  C2b C3b . . 1.390(11) ?
  C3b C4b . . 1.392(12) ?
  C3b H1c3b . . 0.96 ?
  C4b C5b . . 1.355(12) ?
  C4b H1c4b . . 0.96 ?
  C5b C6b . . 1.396(11) ?
  C5b H1c5b . . 0.96 ?
  C6b H1c6b . . 0.96 ?
  C7b H1c7b . . 0.96 ?
  C7b H2c7b . . 0.96 ?
  C8b C9b . . 1.477(10) ?
  C8b H1c8b . . 0.96 ?
  C9b C10b . . 1.380(11) ?
  C9b C14b . . 1.402(10) ?
  C10b C11b . . 1.389(10) ?
  C11b C12b . . 1.402(10) ?
  C11b H1c11b . . 0.96 ?
  C12b C13b . . 1.344(11) ?
  C13b C14b . . 1.395(10) ?
  C13b H1c13b . . 0.96 ?
  C14b H1c14b . . 0.96 ?

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
  C2a N1a C8a . . . 121.1(6) ?
  C2b N1b C8b . . . 120.2(6) ?
  S1a C1a C2a . . . 116.7(6) ?
  S1a C1a C6a . . . 123.7(6) ?
  C2a C1a C6a . . . 119.6(7) ?
  N1a C2a C1a . . . 117.4(6) ?
  N1a C2a C3a . . . 122.9(7) ?
  C1a C2a C3a . . . 119.7(7) ?
  C2a C3a C4a . . . 119.8(7) ?
  C2a C3a H1c3a . . . 120.11 ?
  C4a C3a H1c3a . . . 120.11 ?
  C3a C4a C5a . . . 120.4(7) ?
  C3a C4a H1c4a . . . 119.82 ?
  C5a C4a H1c4a . . . 119.82 ?
  C4a C5a C6a . . . 120.4(8) ?
  C4a C5a H1c5a . . . 119.78 ?
  C6a C5a H1c5a . . . 119.78 ?
  C1a C6a C5a . . . 120.1(7) ?
  C1a C6a H1c6a . . . 119.93 ?
  C5a C6a H1c6a . . . 119.93 ?
  C7b C7a H1c7a . . . 109.47 ?
  C7b C7a H2c7a . . . 109.47 ?
  H1c7a C7a H2c7a . . . 112.08 ?
  N1a C8a C9a . . . 122.5(6) ?
  N1a C8a H1c8a . . . 118.75 ?
  C9a C8a H1c8a . . . 118.75 ?
  C8a C9a C10a . . . 124.6(6) ?
  C8a C9a C14a . . . 118.4(7) ?
  C10a C9a C14a . . . 117.0(6) ?
  C9a C10a C11a . . . 123.6(6) ?
  C10a C11a C12a . . . 116.9(7) ?
  C10a C11a H1c11a . . . 121.54 ?
  C12a C11a H1c11a . . . 121.53 ?
  C11a C12a C13a . . . 121.7(7) ?
  C12a C13a C14a . . . 120.2(7) ?
  C12a C13a H1c13a . . . 119.92 ?
  C14a C13a H1c13a . . . 119.92 ?
  C9a C14a C13a . . . 120.6(7) ?
  C9a C14a H1c14a . . . 119.7 ?
  C13a C14a H1c14a . . . 119.7 ?
  S1b C1b C2b . . . 116.7(6) ?
  S1b C1b C6b . . . 123.2(6) ?
  C2b C1b C6b . . . 120.0(7) ?
  N1b C2b C1b . . . 116.5(7) ?
  N1b C2b C3b . . . 123.5(7) ?
  C1b C2b C3b . . . 119.8(7) ?
  C2b C3b C4b . . . 119.3(7) ?
  C2b C3b H1c3b . . . 120.36 ?
  C4b C3b H1c3b . . . 120.36 ?
  C3b C4b C5b . . . 120.9(7) ?
  C3b C4b H1c4b . . . 119.57 ?
  C5b C4b H1c4b . . . 119.57 ?
  C4b C5b C6b . . . 121.1(8) ?
  C4b C5b H1c5b . . . 119.45 ?
  C6b C5b H1c5b . . . 119.45 ?
  C1b C6b C5b . . . 118.5(7) ?
  C1b C6b H1c6b . . . 120.76 ?
  C5b C6b H1c6b . . . 120.76 ?
  C7a C7b H1c7b . . . 109.47 ?
  C7a C7b H2c7b . . . 109.47 ?
  H1c7b C7b H2c7b . . . 110.33 ?
  N1b C8b C9b . . . 122.2(7) ?
  N1b C8b H1c8b . . . 118.92 ?
  C9b C8b H1c8b . . . 118.92 ?
  C8b C9b C10b . . . 124.2(6) ?
  C8b C9b C14b . . . 118.4(6) ?
  C10b C9b C14b . . . 117.4(6) ?
  C9b C10b C11b . . . 122.7(6) ?
  C10b C11b C12b . . . 117.6(6) ?
  C10b C11b H1c11b . . . 121.22 ?
  C12b C11b H1c11b . . . 121.22 ?
  C11b C12b C13b . . . 121.4(7) ?
  C12b C13b C14b . . . 120.2(7) ?
  C12b C13b H1c13b . . . 119.88 ?
  C14b C13b H1c13b . . . 119.88 ?
  C9b C14b C13b . . . 120.6(6) ?
  C9b C14b H1c14b . . . 119.72 ?
  C13b C14b H1c14b . . . 119.72 ?

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
 ? ? ? ? ? ? ? ? ? ? ?