#=======================================================================
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. The disordered
iodine was refined without restrains on bond lengths or angles with ADPs
made equal for both positions, given their proximity. The overall occupancy
was constrained to one with resulting occupancy ratio of 96:4.
;
_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                 'C14 H10 Cl2 Cu I N S'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C14 H10 Cl2 Cu I N S'
_chemical_formula_weight                 485.7
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
_symmetry_Int_Tables_number              2

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,-z

_cell_length_a                           9.1061(6)
_cell_length_b                           9.5551(8)
_cell_length_c                           10.6260(6)
_cell_angle_alpha                        69.574(6)
_cell_angle_beta                         71.013(6)
_cell_angle_gamma                        68.762(7)
_cell_volume                             786.36(10)

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

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            2062
_cell_measurement_theta_min              3.89
_cell_measurement_theta_max              28.26
_cell_measurement_temperature            120.00(10)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.0511
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     466

_exptl_absorpt_coefficient_mu            3.832
_exptl_crystal_description               'platelet'
_exptl_crystal_size_max                  0.22
_exptl_crystal_size_mid                  0.117
_exptl_crystal_size_min                  0.038
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'red'
_exptl_absorpt_correction_type           'analytical'
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.38.41q 
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min          0.525
_exptl_absorpt_correction_T_max          0.865
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              120
_diffrn_source                           'fine-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          'graphite'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.1783
_diffrn_measurement_method               '\w scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    5643
_diffrn_reflns_theta_min                 3.56
_diffrn_reflns_theta_max                 29.12
_diffrn_reflns_theta_full                27.05
_diffrn_measured_fraction_theta_max      0.85
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0299
_diffrn_reflns_av_unetI/netI             0.0686
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               12
_diffrn_reflns_limit_k_min               -10
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -12
_diffrn_reflns_limit_l_max               14
_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                     3602
_reflns_number_gt                        2320
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0405
_refine_ls_wR_factor_gt                  0.0922
_refine_ls_R_factor_all                  0.0763
_refine_ls_wR_factor_ref                 0.1085
_refine_ls_goodness_of_fit_ref           1.13
_refine_ls_goodness_of_fit_gt            1.21
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3602
_refine_ls_number_parameters             185
_refine_ls_number_restraints             0
_refine_ls_number_constraints            47
_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                  0.0216
_refine_ls_shift/su_mean                 0.0062
_refine_diff_density_max                 1.29
_refine_diff_density_min                 -0.89
_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    0.0033  0.0016
 '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   0.1484  0.1585
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cu   0.3201  1.2651
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 I   -0.4742  1.8119
 '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'
 S    0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.41q (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
  I1 I 0.00516(5) 0.12557(17) 0.13872(7) Uani 0.0292(3) 2 0.962(3) d . . .
  I1' I 0.0020(16) 0.205(4) 0.1094(18) Uani 0.0292(3) 2 0.038(3) d . . .
  Cu1 Cu 0.14092(9) 0.03422(10) -0.08362(7) Uani 0.0287(4) 2 1 d . . .
  Cl1 Cl -0.06639(19) 0.3191(2) -0.58242(16) Uani 0.0316(7) 2 1 d . . .
  Cl2 Cl -0.58736(19) 0.4967(2) -0.19602(18) Uani 0.0395(8) 2 1 d . . .
  S1 S 0.40705(17) -0.11460(18) -0.09716(14) Uani 0.0215(6) 2 1 d . . .
  N1 N 0.2225(6) 0.1697(6) -0.2852(5) Uani 0.022(2) 2 1 d . . .
  C1 C -0.0443(7) 0.3173(7) -0.3292(6) Uani 0.025(3) 2 1 d . . .
  C2 C -0.1450(8) 0.3471(7) -0.4168(6) Uani 0.026(3) 2 1 d . . .
  C3 C -0.3101(8) 0.4007(7) -0.3767(7) Uani 0.030(3) 2 1 d . . .
  C4 C -0.3776(7) 0.4318(7) -0.2475(7) Uani 0.027(3) 2 1 d . . .
  C5 C -0.2811(8) 0.4138(8) -0.1634(6) Uani 0.032(3) 2 1 d . . .
  C6 C -0.1119(8) 0.3558(8) -0.2060(6) Uani 0.037(3) 2 1 d . . .
  C7 C 0.1326(7) 0.2499(7) -0.3730(6) Uani 0.025(3) 2 1 d . . .
  C8 C 0.3936(7) 0.1195(7) -0.3412(6) Uani 0.018(2) 2 1 d . . .
  C9 C 0.4923(7) -0.0090(7) -0.2630(5) Uani 0.021(3) 2 1 d . . .
  C10 C 0.6580(7) -0.0576(7) -0.3167(5) Uani 0.023(3) 2 1 d . . .
  C11 C 0.7278(7) 0.0206(7) -0.4448(6) Uani 0.023(3) 2 1 d . . .
  C12 C 0.6313(7) 0.1474(7) -0.5248(6) Uani 0.024(3) 2 1 d . . .
  C13 C 0.4676(7) 0.1953(7) -0.4724(6) Uani 0.023(3) 2 1 d . . .
  C14 C 0.5076(6) -0.0835(7) 0.0102(5) Uani 0.019(2) 2 1 d . . .
  H1c3 H -0.377909 0.416499 -0.436105 Uiso 0.0354 2 1 d . . .
  H1c5 H -0.328414 0.440387 -0.076899 Uiso 0.0388 2 1 d . . .
  H1c6 H -0.043617 0.343311 -0.148281 Uiso 0.0442 2 1 d . . .
  H1c7 H 0.182067 0.266252 -0.469791 Uiso 0.0303 2 1 d . . .
  H1c10 H 0.724292 -0.146804 -0.263666 Uiso 0.027 2 1 d . . .
  H1c11 H 0.842752 -0.011751 -0.479559 Uiso 0.0273 2 1 d . . .
  H1c12 H 0.679178 0.200576 -0.615439 Uiso 0.0282 2 1 d . . .
  H1c13 H 0.402104 0.283092 -0.527212 Uiso 0.0275 2 1 d . . .
  H1c14 H 0.465549 -0.12876 0.105537 Uiso 0.0232 2 1 d . . .
  H2c14 H 0.619948 -0.140616 -0.006972 Uiso 0.0232 2 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
 I1 I 0.0201(2) 0.0554(7) 0.0186(3) -0.0136(3) 0.00001(17) -0.0182(4)
 I1' I 0.0201(2) 0.0554(7) 0.0186(3) -0.0136(3) 0.00001(17) -0.0182(4)
 Cu1 Cu 0.0181(4) 0.0529(6) 0.0158(4) -0.0096(4) -0.0016(3) -0.0124(4)
 Cl1 Cl 0.0303(8) 0.0408(10) 0.0260(8) -0.0064(7) -0.0105(7) -0.0113(7)
 Cl2 Cl 0.0226(8) 0.0421(10) 0.0416(10) 0.0009(7) -0.0050(7) -0.0092(8)
 S1 S 0.0197(7) 0.0353(9) 0.0137(7) -0.0094(7) -0.0046(6) -0.0086(7)
 N1 N 0.019(2) 0.029(3) 0.021(3) -0.003(2) -0.009(2) -0.011(2)
 C1 C 0.025(3) 0.021(3) 0.026(3) 0.002(3) -0.011(3) -0.006(3)
 C2 C 0.033(3) 0.027(4) 0.022(3) -0.011(3) -0.008(3) -0.007(3)
 C3 C 0.031(3) 0.021(3) 0.040(4) 0.002(3) -0.018(3) -0.011(3)
 C4 C 0.018(3) 0.025(3) 0.032(3) -0.006(3) -0.006(3) -0.003(3)
 C5 C 0.031(4) 0.039(4) 0.024(3) -0.011(3) -0.005(3) -0.006(3)
 C6 C 0.030(4) 0.057(5) 0.026(3) -0.012(3) -0.012(3) -0.008(3)
 C7 C 0.024(3) 0.030(4) 0.022(3) -0.006(3) -0.006(3) -0.009(3)
 C8 C 0.021(3) 0.022(3) 0.018(3) -0.008(3) -0.003(2) -0.011(3)
 C9 C 0.019(3) 0.037(4) 0.012(3) -0.005(3) -0.007(2) -0.011(3)
 C10 C 0.019(3) 0.033(4) 0.013(3) -0.004(3) -0.006(2) -0.006(3)
 C11 C 0.020(3) 0.033(4) 0.022(3) -0.009(3) -0.001(3) -0.017(3)
 C12 C 0.031(3) 0.029(4) 0.018(3) -0.016(3) 0.000(3) -0.012(3)
 C13 C 0.036(3) 0.023(3) 0.016(3) -0.013(3) -0.009(3) -0.005(3)
 C14 C 0.022(3) 0.025(3) 0.012(3) -0.009(3) -0.007(2) -0.002(2)

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
  I1 I1' . . 0.70(3) ?
  I1 Cu1 . . 2.5747(14) ?
  I1 Cu1 . 2_555 2.6544(18) ?
  I1 N1 . 2_555 3.709(6) ?
  I1' Cu1 . . 2.76(3) ?
  Cu1 S1 . . 2.3097(16) ?
  S1 C9 . . 1.779(5) ?
  N1 C7 . . 1.293(8) ?
  N1 C8 . . 1.437(7) ?
  C1 C2 . . 1.403(11) ?
  C1 C6 . . 1.370(10) ?
  C1 C7 . . 1.482(8) ?
  C2 C3 . . 1.372(8) ?
  C3 C4 . . 1.398(10) ?
  C3 H1c3 . . 0.96 ?
  C4 C5 . . 1.375(11) ?
  C5 C6 . . 1.410(9) ?
  C5 H1c5 . . 0.96 ?
  C6 H1c6 . . 0.96 ?
  C7 H1c7 . . 0.96 ?
  C8 C9 . . 1.407(7) ?
  C8 C13 . . 1.400(7) ?
  C9 C10 . . 1.391(7) ?
  C10 C11 . . 1.374(7) ?
  C10 H1c10 . . 0.96 ?
  C11 C12 . . 1.399(7) ?
  C11 H1c11 . . 0.96 ?
  C12 C13 . . 1.373(8) ?
  C12 H1c12 . . 0.96 ?
  C13 H1c13 . . 0.96 ?
  C14 C14 . 2_655 1.494(9) ?
  C14 H1c14 . . 0.96 ?
  C14 H2c14 . . 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
  I1' I1 Cu1 . . . 97.7(18) ?
  I1' I1 Cu1 . . 2_555 127.2(19) ?
  I1' I1 N1 . . 2_555 146.8(12) ?
  Cu1 I1 Cu1 . . 2_555 63.66(4) ?
  Cu1 I1 N1 . . 2_555 91.88(9) ?
  Cu1 I1 N1 2_555 . 2_555 34.34(9) ?
  I1 I1' Cu1 . . . 68(2) ?
  I1 Cu1 I1 . . 2_555 116.34(4) ?
  I1 Cu1 I1' . . . 14.6(6) ?
  I1 Cu1 S1 . . . 114.54(6) ?
  I1 Cu1 I1' 2_555 . . 124.6(5) ?
  I1 Cu1 S1 2_555 . . 105.67(7) ?
  I1' Cu1 S1 . . . 118.3(4) ?
  Cu1 S1 C9 . . . 98.17(18) ?
  I1 N1 C7 2_555 . . 91.3(4) ?
  I1 N1 C8 2_555 . . 118.2(4) ?
  C7 N1 C8 . . . 116.5(4) ?
  C2 C1 C6 . . . 118.9(5) ?
  C2 C1 C7 . . . 119.8(6) ?
  C6 C1 C7 . . . 121.3(7) ?
  C1 C2 C3 . . . 121.5(6) ?
  C2 C3 C4 . . . 118.6(7) ?
  C2 C3 H1c3 . . . 120.72 ?
  C4 C3 H1c3 . . . 120.72 ?
  C3 C4 C5 . . . 121.1(6) ?
  C4 C5 C6 . . . 119.1(6) ?
  C4 C5 H1c5 . . . 120.43 ?
  C6 C5 H1c5 . . . 120.43 ?
  C1 C6 C5 . . . 120.5(7) ?
  C1 C6 H1c6 . . . 119.74 ?
  C5 C6 H1c6 . . . 119.75 ?
  N1 C7 C1 . . . 122.1(5) ?
  N1 C7 H1c7 . . . 118.93 ?
  C1 C7 H1c7 . . . 118.93 ?
  N1 C8 C9 . . . 119.9(4) ?
  N1 C8 C13 . . . 122.1(5) ?
  C9 C8 C13 . . . 117.9(5) ?
  S1 C9 C8 . . . 120.8(4) ?
  S1 C9 C10 . . . 119.1(4) ?
  C8 C9 C10 . . . 120.1(5) ?
  C9 C10 C11 . . . 120.7(5) ?
  C9 C10 H1c10 . . . 119.66 ?
  C11 C10 H1c10 . . . 119.66 ?
  C10 C11 C12 . . . 120.0(5) ?
  C10 C11 H1c11 . . . 119.99 ?
  C12 C11 H1c11 . . . 119.99 ?
  C11 C12 C13 . . . 119.4(5) ?
  C11 C12 H1c12 . . . 120.29 ?
  C13 C12 H1c12 . . . 120.29 ?
  C8 C13 C12 . . . 121.8(5) ?
  C8 C13 H1c13 . . . 119.1 ?
  C12 C13 H1c13 . . . 119.1 ?
  C14 C14 H1c14 2_655 . . 109.47 ?
  C14 C14 H2c14 2_655 . . 109.47 ?
  H1c14 C14 H2c14 . . . 104.49 ?

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
 ? ? ? ? ? ? ? ? ? ? ?