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

_audit_creation_method                   'Jana2006 Version : 16/02/2016'


# 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_address

'Dušek, Michal'
;
Institute of Physics ASCR, v.v.i.,
Na Slovance 2
182 21 Praha 8
Czech Republic
;

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

# 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
; 
The hydrogen atoms bonded to N4, O5, O6, O8 atoms were found in difference Fourier map.
All other hydrogens atoms were kept in the geometrically  correct 
positions with C-H distance 0.96 A.
The isotropic atomicdisplacement parameters of hydrogen atoms
were evaluated as 1.2×Ueq of the parent atom.
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
;
This work was supported by the Czech Science Foundation,
grant No. GACR 14-03276S.
;
_publ_section_references
;
V. Petøíèek, M. Duek, L. Palatinus
Crystallographic Computing System JANA2006: General Features
Z. Kristallogr. 229(5) (2014) 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

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape 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

# start Validation Reply Form
_vrf_PLAT902_I
;
PROBLEM: 
No (Interpretable) Reflections found in FCF ....     Please Check 
RESPONSE: 
The difference is most likely caused by misinterpretation of sent .fcf file by PLATON software.
;

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'C5 H11 Cu1 N4 O8'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C5 H11 Cu1 N4 O8'
_chemical_formula_weight                 318.7
_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                           7.1727
_cell_length_b                           7.2556
_cell_length_c                           10.5589
_cell_angle_alpha                        86.481
_cell_angle_beta                         78.366
_cell_angle_gamma                        85.154
_cell_volume                             535.7418

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.650(4)
1 0 0
0 1 0
0 0 1
2 0.350(4)
-1 0 -0.5826
0 -1 -0.13
0 0 1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            6012
_cell_measurement_theta_min              4.29
_cell_measurement_theta_max              67.37
_cell_measurement_temperature            120.2(3)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            1.9757
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     324

_exptl_absorpt_coefficient_mu            3.379
_exptl_crystal_description               'polygon shape'
_exptl_crystal_size_max                  0.143
_exptl_crystal_size_mid                  0.065
_exptl_crystal_size_min                  0.055
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'blue'
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.738
_exptl_absorpt_correction_T_max          1
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              120.2
_diffrn_source                           'fine-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          'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.1783
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8236
_diffrn_reflns_theta_min                 4.28
_diffrn_reflns_theta_max                 67.54
_diffrn_reflns_theta_full                67.54
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0347
_diffrn_reflns_av_unetI/netI             0.0174
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               8
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -12
_diffrn_reflns_limit_l_max               12
_diffrn_reflns_reduction_process         
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;

_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
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total                     1807
_reflns_number_gt                        1706
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0445
_refine_ls_wR_factor_gt                  0.1380
_refine_ls_R_factor_all                  0.0466
_refine_ls_wR_factor_ref                 0.1394
_refine_ls_goodness_of_fit_ref           2.66
_refine_ls_goodness_of_fit_gt            2.72
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1807
_refine_ls_number_parameters             188
_refine_ls_number_restraints             5
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0016I²)'
_refine_ls_hydrogen_treatment            'mixed'
_refine_ls_shift/su_max                  0.0050
_refine_ls_shift/su_mean                 0.0004
_refine_diff_density_max                 0.40
_refine_diff_density_min                 -0.39
_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'
 Cu  -1.9646  0.5888
 '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'
 O    0.0492  0.0322
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

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
O5 . H1o5 . 1 0.001
O5 . H2o5 . 1 0.001
O6 . H1o6 . 1 0.001
O6 . H2o6 . 1 0.001
N4 . H1n4 . 2 0.001
N4 . H2n4 . 2 0.001
O8 . H1o8 . 3 0.001
O8 . H2o8 . 3 0.001

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
  Cu1 Cu 0.22070(8) 0.37787(8) 0.68387(5) Uani 0.0152(2) 2 1 d . . .
  O1 O 0.1900(4) 0.5850(4) 0.5543(3) Uani 0.0167(8) 2 1 d . . .
  O2 O 0.0325(4) 0.7011(4) 0.4023(3) Uani 0.0191(9) 2 1 d . . .
  O3 O 0.4819(4) 0.5783(4) 0.6860(3) Uani 0.0202(9) 2 1 d . . .
  O4 O 0.7496(4) 0.6700(4) 0.7175(3) Uani 0.0213(9) 2 1 d . . .
  O5 O 0.0588(4) 0.5241(4) 0.8224(3) Uani 0.0183(9) 2 1 d . . .
  O6 O 0.4046(4) 0.2432(4) 0.5508(3) Uani 0.0189(9) 2 1 d . . .
  O7 O 0.5889(5) 0.4842(6) 0.8582(3) Uani 0.0377(12) 2 1 d . . .
  N1 N 0.2056(5) -0.1568(5) 0.8777(3) Uani 0.0179(10) 2 1 d . . .
  N2 N 0.2344(5) 0.1615(5) 0.8121(3) Uani 0.0148(10) 2 1 d . . .
  N3 N 0.6065(5) 0.5744(5) 0.7556(3) Uani 0.0185(10) 2 1 d . . .
  O8 O 0.6806(5) 0.0570(5) 0.6462(4) Uani 0.0306(11) 2 1 d . . .
  N4 N 0.1761(6) -0.0520(6) 0.6715(4) Uani 0.0225(12) 2 1 d . . .
  C2 C 0.2625(5) 0.1943(6) 0.9310(4) Uani 0.0182(12) 2 1 d . . .
  C3 C 0.2075(5) -0.0149(6) 0.7888(4) Uani 0.0172(12) 2 1 d . . .
  C4 C 0.2652(6) 0.0549(6) 1.0263(4) Uani 0.0219(13) 2 1 d . . .
  C5 C 0.2339(6) -0.1212(6) 0.9937(4) Uani 0.0188(12) 2 1 d . . .
  C6 C 0.0630(6) 0.5820(6) 0.4875(4) Uani 0.0173(12) 2 1 d . . .
  H1c2 H 0.281184 0.318306 0.950071 Uiso 0.0218 2 1 d . . .
  H1c4 H 0.287457 0.078421 1.110252 Uiso 0.0263 2 1 d . . .
  H1c5 H 0.232795 -0.221003 1.057796 Uiso 0.0225 2 1 d . . .
  H1o6 H 0.488(6) 0.207(8) 0.576(5) Uiso 0.0227 2 1 d . . .
  H1o5 H 0.113(7) 0.596(6) 0.838(5) Uiso 0.022 2 1 d . . .
  H2o5 H -0.039(4) 0.549(8) 0.817(5) Uiso 0.022 2 1 d . . .
  H2o6 H 0.427(8) 0.291(8) 0.488(3) Uiso 0.0227 2 1 d . . .
  H1n4 H 0.186(8) -0.153(5) 0.650(5) Uiso 0.027 2 1 d . . .
  H2n4 H 0.211(7) 0.012(7) 0.612(5) Uiso 0.027 2 1 d . . .
  H1o8 H 0.705(9) -0.044(6) 0.651(6) Uiso 0.0367 2 1 d . . .
  H2o8 H 0.769(8) 0.107(8) 0.634(6) Uiso 0.0367 2 1 d . . .


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
  Cu1 O1 . . 1.998(3) ?
  Cu1 O5 . . 1.978(3) ?
  Cu1 O6 . . 1.968(3) ?
  Cu1 N2 . . 2.018(3) ?
  O1 C6 . . 1.262(5) ?
  O2 C6 . . 1.247(5) ?
  O3 N3 . . 1.264(5) ?
  O5 H1o5 . . 0.73(5) ?
  O5 H2o5 . . 0.73(4) ?
  O6 H1o6 . . 0.73(5) ?
  O6 H2o6 . . 0.73(4) ?
  O7 N3 . . 1.220(5) ?
  N1 C3 . . 1.349(5) ?
  N1 C5 . . 1.325(6) ?
  N2 C2 . . 1.348(6) ?
  N2 C3 . . 1.355(6) ?
  O8 H1o8 . . 0.74(4) ?
  O8 H2o8 . . 0.74(6) ?
  N4 C3 . . 1.349(6) ?
  N4 H1n4 . . 0.77(4) ?
  N4 H2n4 . . 0.77(5) ?
  C2 C4 . . 1.384(6) ?
  C2 H1c2 . . 0.96 ?
  C4 C5 . . 1.391(7) ?
  C4 H1c4 . . 0.96 ?
  C5 H1c5 . . 0.96 ?
  C6 C6 . 2_566 1.533(6) ?

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
  O1 Cu1 O5 . . . 90.25(12) ?
  O1 Cu1 O6 . . . 89.99(12) ?
  O1 Cu1 N2 . . . 175.83(14) ?
  O5 Cu1 O6 . . . 174.06(14) ?
  O5 Cu1 N2 . . . 89.67(13) ?
  O6 Cu1 N2 . . . 90.53(13) ?
  Cu1 O1 C6 . . . 119.4(3) ?
  Cu1 O5 H1o5 . . . 109(4) ?
  Cu1 O5 H2o5 . . . 117(4) ?
  H1o5 O5 H2o5 . . . 118(6) ?
  Cu1 O6 H1o6 . . . 110(4) ?
  Cu1 O6 H2o6 . . . 116(4) ?
  H1o6 O6 H2o6 . . . 114(6) ?
  C3 N1 C5 . . . 117.9(4) ?
  Cu1 N2 C2 . . . 118.5(3) ?
  Cu1 N2 C3 . . . 124.0(3) ?
  C2 N2 C3 . . . 117.4(3) ?
  O3 N3 O7 . . . 121.1(4) ?
  H1o8 O8 H2o8 . . . 110(7) ?
  C3 N4 H1n4 . . . 120(4) ?
  C3 N4 H2n4 . . . 120(4) ?
  H1n4 N4 H2n4 . . . 109(5) ?
  N2 C2 C4 . . . 122.1(4) ?
  N2 C2 H1c2 . . . 118.96 ?
  C4 C2 H1c2 . . . 118.96 ?
  N1 C3 N2 . . . 123.7(4) ?
  N1 C3 N4 . . . 117.4(4) ?
  N2 C3 N4 . . . 118.9(4) ?
  C2 C4 C5 . . . 116.3(4) ?
  C2 C4 H1c4 . . . 121.83 ?
  C5 C4 H1c4 . . . 121.83 ?
  N1 C5 C4 . . . 122.7(4) ?
  N1 C5 H1c5 . . . 118.67 ?
  C4 C5 H1c5 . . . 118.67 ?
  O1 C6 O2 . . . 125.3(4) ?
  O1 C6 C6 . . 2_566 117.3(4) ?
  O2 C6 C6 . . 2_566 117.4(4) ?

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
  C5 H1c5 O7 . . 2_657   0.96   2.43   3.276(6)   146.74 ?
  O6 H1o6 O8 . . .   0.73(5)   1.92(5)   2.635(5)   167(6) ?
  O5 H1o5 N1 . . 1_565   0.73(5)   2.06(5)   2.763(5)   165(5) ?
  O5 H2o5 O4 . . 1_455   0.73(4)   2.11(5)   2.777(4)   153(5) ?
  O6 H2o6 O3 . . 2_666   0.73(4)   2.02(4)   2.748(4)   174(6) ?
  N4 H1n4 O1 . . 1_545   0.77(4)   2.21(5)   2.964(5)   168(6) ?
  N4 H2n4 O6 . . .   0.77(5)   2.25(5)   2.883(5)   140(5) ?
  O8 H1o8 O4 . . 1_545   0.74(4)   2.17(5)   2.890(5)   165(7) ?
  O8 H2o8 O2 . . 2_666   0.74(6)   2.04(6)   2.766(5)   166(6) ?


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

# 11. STRUCTURE-FACTOR LIST



