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

_audit_creation_method                   'Jana2006 Version : 24/10/2019'


# 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
; ?      # 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
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_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 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

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C14 H4 N2 O8 Zn2'
_chemical_formula_weight                 459
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'P 42/m n m'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4,x5
 2   -x1,-x2,x3,x3-x4+1/2,x3-x5
 3   -x2+1/2,x1+1/2,x3+1/2,x3-x5,x4
 4   x2+1/2,-x1+1/2,x3+1/2,x5,x3-x4+1/2
 5   -x1+1/2,x2+1/2,-x3+1/2,-x3+x5+1/2,-x3+x4
 6   x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2
 7   x2,x1,-x3,-x3+x4,-x5+1/2
 8   -x2,-x1,-x3,-x4+1/2,-x3+x5+1/2
 9   -x1,-x2,-x3,-x4,-x5
 10  x1,x2,-x3,-x3+x4+1/2,-x3+x5
 11  x2+1/2,-x1+1/2,-x3+1/2,-x3+x5,-x4
 12  -x2+1/2,x1+1/2,-x3+1/2,-x5,-x3+x4+1/2
 13  x1+1/2,-x2+1/2,x3+1/2,x3-x5+1/2,x3-x4
 14  -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2
 15  -x2,-x1,x3,x3-x4,x5+1/2
 16  x2,x1,x3,x4+1/2,x3-x5+1/2

_cell_length_a                           7.0745(15)
_cell_length_b                           7.0745(15)
_cell_length_c                           19.764(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             989.2(3)

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_modulation_dimension               2
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.124125  0.124125  0.500000
 2 -0.124125  0.124125  0.500000
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            2323
_cell_measurement_theta_min              3.31
_cell_measurement_theta_max              37.59
_cell_measurement_temperature            290
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            1.5409
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     452

_exptl_absorpt_coefficient_mu            3.205
_exptl_crystal_description               'needle'
_exptl_crystal_size_max                  0.10
_exptl_crystal_size_mid                  0.05
_exptl_crystal_size_min                  0.05
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    colourless
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.357
_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              290
_diffrn_source                           'synchrotron'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'synchrotron'
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.7749
_diffrn_radiation_monochromator          'synchrotron'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'ω and φ scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    277049
_diffrn_reflns_theta_min                 1.57
_diffrn_reflns_theta_max                 44.93
_diffrn_reflns_theta_full                44.32
_diffrn_measured_fraction_theta_max      0.52
_diffrn_measured_fraction_theta_full     0.52
_diffrn_reflns_av_R_equivalents          0.6748
_diffrn_reflns_av_unetI/netI             0.4718
_diffrn_reflns_limit_h_min               -13
_diffrn_reflns_limit_h_max               13
_diffrn_reflns_limit_k_min               -12
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -36
_diffrn_reflns_limit_l_max               36
_diffrn_reflns_limit_index_m_1_min       -2
_diffrn_reflns_limit_index_m_1_max       2
_diffrn_reflns_limit_index_m_2_min       -2
_diffrn_reflns_limit_index_m_2_max       2
_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                     3744
_reflns_number_gt                        1108
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.1996
_refine_ls_wR_factor_gt                  0.2720
_refine_ls_R_factor_all                  0.3726
_refine_ls_wR_factor_ref                 0.2808
_refine_ls_goodness_of_fit_ref           4.53
_refine_ls_goodness_of_fit_gt            8.47
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3744
_refine_ls_number_parameters             152
_refine_ls_number_restraints             15
_refine_ls_number_constraints            28
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0453
_refine_ls_shift/su_mean                 0.0064
_refine_diff_density_max                 6.32
_refine_diff_density_min                 -4.39
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_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    0.0043  0.0021
 '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'
 N    0.0082  0.0042
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0139  0.0075
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Zn   0.2310  1.6702
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement
 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction
 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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
N1 . C3 . 1.301 0.1
C2 . C3 . 1.398 0.1
C2 . C4 . 1.421 0.1
C4 . C4 7_46555 1.55 0.1
Zn1 . O2 . 1.98 0.05
Zn1 . O1 . 2.36 0.09

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
C3 . N1 . C3 2_57555 131 0.15
O1 . C1 . O2 5_54555 125 0.15
O1 . C1 . C3 . 117 0.15
O2 5_54555 C1 . C3 . 118 0.15
N1 . C3 . C1 . 121 0.15
N1 . C3 . C2 . 114 0.15
C1 . C3 . C2 . 125 0.15
C2 . C4 . C2 2_57555 120 0.15
C2 . C4 . C4 7_46555 120 0.15

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
  Zn1 Zn 0 1 0.27847(10) Uani 0.0216(8) 4 1 d . . .
  N1 N 0 1 0.1741(5) Uani 0.072(8) 4 1 d . . .
  O1 O 0.2304(9) 0.7696(9) 0.2516(5) Uani 0.073(5) 8 1 d . . .
  O2 O 0.1469(12) 1.1469(12) 0.3390(5) Uani 0.116(6) 8 1 d . . .
  C1 C 0.2457(8) 0.7543(8) 0.1885(4) Uani 0.113(11) 8 1 d . . .
  C2 C 0.1216(8) 0.8784(8) 0.0741(4) Uani 0.070(4) 8 1 d . . .
  C3 C 0.1227(8) 0.8773(8) 0.1458(5) Uani 0.070(4) 8 1 d . . .
  C4 C 0 1 0.0386(3) Uani 0.070(4) 4 1 d . . .
  H1c2 H 0.204336 0.795664 0.04968 Uiso 0.0845 8 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
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
 _jana_atom_site_Fourier_wave_vector_q2_coeff
    1    1    0
    2    0    1
    3   -1    1
    4    1    1
    5    2    0
    6    0    2

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_XHarm_atom_site_label
_jana_atom_site_occ_XHarm_param_order
_jana_atom_site_occ_XHarm_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
 ? ? ?

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Zn1   x  1     0.0322(3)        0.0385(3)
 Zn1   y  1    -0.0322(3)       -0.0385(3)
 Zn1   z  1     0                0
 Zn1   x  2    -0.0379(3)        0.0317(3)
 Zn1   y  2    -0.0379(3)        0.0317(3)
 Zn1   z  2     0                0
 Zn1   x  3     0.0002(5)        0
 Zn1   y  3     0.0067(8)        0
 Zn1   z  3     0                0.0001(2)
 Zn1   x  4    -0.00119(15)      0.0066(8)
 Zn1   y  4    -0.00004(9)       0.0002(5)
 Zn1   z  4     0.0001(2)        0.00001(4)
 Zn1   x  5    -0.0065(9)       -0.00118(17)
 Zn1   y  5    -0.0065(9)       -0.00118(17)
 Zn1   z  5     0.00034(6)      -0.0019(3)
 Zn1   x  6     0.0065(9)        0.00118(17)
 Zn1   y  6    -0.0065(9)       -0.00118(17)
 Zn1   z  6     0.00003(6)      -0.0002(3)
 N1    x  1     0.0125(19)       0.0076(12)
 N1    y  1    -0.0125(19)      -0.0076(12)
 N1    z  1     0                0
 N1    x  2    -0.0119(13)       0.020(2)
 N1    y  2    -0.0119(13)       0.020(2)
 N1    z  2     0                0
 N1    x  3    -0.010(2)         0
 N1    y  3    -0.006(2)         0
 N1    z  3     0                0.0003(7)
 N1    x  4    -0.0027(11)      -0.005(2)
 N1    y  4    -0.0046(10)      -0.009(2)
 N1    z  4     0.0003(6)       -0.0001(3)
 N1    x  5     0.0019(15)      -0.0010(8)
 N1    y  5     0.0019(15)      -0.0010(8)
 N1    z  5    -0.0003(4)       -0.0005(8)
 N1    x  6     0.006(3)        -0.0032(16)
 N1    y  6    -0.006(3)         0.0032(16)
 N1    z  6    -0.0003(4)       -0.0005(8)
 O1    x  1     0.0303(19)       0.021(2)
 O1    y  1    -0.020(2)        -0.0305(19)
 O1    z  1     0.0001(5)        0.0001(5)
 O1    x  2    -0.0439(18)       0.0291(18)
 O1    y  2    -0.0439(18)       0.0291(18)
 O1    z  2     0                0
 O1    x  3    -0.0069(17)       0.0150(15)
 O1    y  3    -0.0047(16)       0.0122(15)
 O1    z  3     0.0009(7)        0.0003(8)
 O1    x  4    -0.0122(15)      -0.0048(16)
 O1    y  4    -0.0149(15)      -0.0071(17)
 O1    z  4     0.0003(8)       -0.0009(7)
 O1    x  5     0.00008(2)       0.0039(11)
 O1    y  5     0.00015(4)      -0.0039(11)
 O1    z  5    -0.000002(11)     0.0002(11)
 O1    x  6     0.0038(16)      -0.0079(16)
 O1    y  6    -0.0038(16)       0.0079(16)
 O1    z  6     0.0008(11)      -0.0010(12)
 O2    x  1    -0.008(2)        -0.016(2)
 O2    y  1     0.008(2)         0.016(2)
 O2    z  1     0                0
 O2    x  2    -0.023(3)         0.016(2)
 O2    y  2    -0.025(3)         0.011(2)
 O2    z  2    -0.0013(6)        0.0007(3)
 O2    x  3     0.000(2)        -0.0150(19)
 O2    y  3     0.007(2)         0.012(2)
 O2    z  3     0.0002(8)        0.0004(8)
 O2    x  4     0.006(2)         0.012(2)
 O2    y  4    -0.013(2)        -0.008(2)
 O2    z  4     0.0002(8)        0.0003(8)
 O2    x  5     0.006(3)        -0.012(3)
 O2    y  5     0.006(3)        -0.012(3)
 O2    z  5     0.0004(13)      -0.0002(13)
 O2    x  6     0.000(2)         0.0025(18)
 O2    y  6    -0.002(2)         0.0013(17)
 O2    z  6    -0.0004(5)        0.0006(8)
 C1    x  1     0.0287(18)       0.0145(16)
 C1    y  1    -0.0242(18)      -0.0211(16)
 C1    z  1     0.0018(4)        0.0012(3)
 C1    x  2    -0.0103(14)       0.0131(14)
 C1    y  2    -0.0103(14)       0.0131(14)
 C1    z  2     0                0
 C1    x  3    -0.0059(14)       0.0111(13)
 C1    y  3    -0.0048(14)       0.0084(13)
 C1    z  3     0.0011(5)        0.0000(5)
 C1    x  4    -0.0096(13)      -0.0012(14)
 C1    y  4    -0.0125(13)      -0.0013(14)
 C1    z  4    -0.0005(5)       -0.0010(5)
 C1    x  5     0.002(2)         0.0033(11)
 C1    y  5    -0.001(2)        -0.0041(11)
 C1    z  5     0.0001(2)        0.0003(6)
 C1    x  6     0.0007(14)      -0.0080(17)
 C1    y  6    -0.0007(14)       0.0080(17)
 C1    z  6    -0.0007(7)       -0.0010(8)
 C2    x  1     0.010(7)        -0.004(2)
 C2    y  1    -0.007(7)        -0.008(2)
 C2    z  1    -0.0019(7)       -0.00045(16)
 C2    x  2    -0.005(2)         0.0137(19)
 C2    y  2    -0.005(2)         0.0137(19)
 C2    z  2     0                0
 C2    x  3    -0.0048(17)       0.0052(15)
 C2    y  3    -0.002(2)         0.0034(16)
 C2    z  3     0.0004(6)        0.0002(8)
 C2    x  4    -0.0029(19)       0.0023(17)
 C2    y  4    -0.0066(17)       0.0025(16)
 C2    z  4    -0.0003(6)       -0.0003(8)
 C2    x  5     0.001(3)        -0.0012(19)
 C2    y  5     0.000(3)        -0.0018(19)
 C2    z  5    -0.0001(5)        0.0000(3)
 C2    x  6    -0.0007(11)      -0.008(3)
 C2    y  6     0.0007(11)       0.008(3)
 C2    z  6    -0.0003(6)       -0.0007(4)
 C3    x  1     0.013(2)         0.0023(16)
 C3    y  1    -0.010(2)        -0.0092(16)
 C3    z  1    -0.0016(3)       -0.00079(16)
 C3    x  2    -0.0090(14)       0.0147(15)
 C3    y  2    -0.0090(14)       0.0147(15)
 C3    z  2     0                0
 C3    x  3    -0.0082(17)       0.0071(12)
 C3    y  3    -0.0040(18)       0.0052(12)
 C3    z  3     0.0003(3)        0.0001(7)
 C3    x  4    -0.0066(14)       0.0000(16)
 C3    y  4    -0.0106(14)      -0.0022(15)
 C3    z  4    -0.0001(6)       -0.0004(5)
 C3    x  5     0.0015(13)      -0.0004(12)
 C3    y  5     0.0008(13)      -0.0014(12)
 C3    z  5    -0.0005(5)       -0.0006(6)
 C3    x  6     0.0026(17)      -0.007(2)
 C3    y  6    -0.0026(17)       0.007(2)
 C3    z  6    -0.0002(7)       -0.0004(5)
 C4    x  1     0.0032(7)        0.00039(9)
 C4    y  1    -0.0032(7)       -0.00039(9)
 C4    z  1     0                0
 C4    x  2    -0.0023(2)        0.019(2)
 C4    y  2    -0.0023(2)        0.019(2)
 C4    z  2     0                0
 C4    x  3    -0.0026(10)       0
 C4    y  3    -0.0014(10)       0
 C4    z  3     0                0.0001(8)
 C4    x  4    -0.0013(10)      -0.0003(2)
 C4    y  4    -0.0025(10)      -0.0006(2)
 C4    z  4     0.0000(2)       -0.0001(8)
 C4    x  5     0.0004(6)       -0.002(2)
 C4    y  5     0.0004(6)       -0.002(2)
 C4    z  5    -0.0002(5)       -0.00005(12)
 C4    x  6     0.0013(7)       -0.005(3)
 C4    y  6    -0.0013(7)        0.005(3)
 C4    z  6     0.0000(4)        0.00000(11)
 H1c2  x  1     0.009           -0.01
 H1c2  y  1    -0.0055          -0.0123
 H1c2  z  1    -0.0034          -0.0005
 H1c2  x  2    -0.0053           0.0097
 H1c2  y  2    -0.0052           0.0097
 H1c2  z  2     0                0
 H1c2  x  3    -0.0025           0.0071
 H1c2  y  3     0.0002           0.0047
 H1c2  z  3     0.0006           0.0001
 H1c2  x  4    -0.0013           0.0046
 H1c2  y  4    -0.0046           0.006
 H1c2  z  4    -0.0006          -0.0003
 H1c2  x  5     0.0012          -0.0013
 H1c2  y  5    -0.0002          -0.0018
 H1c2  z  5    -0.0001           0
 H1c2  x  6    -0.0038          -0.0072
 H1c2  y  6     0.0039           0.0072
 H1c2  z  6    -0.0006          -0.0005

loop_
_jana_atom_site_displace_Legendre_atom_site_label
_jana_atom_site_displace_Legendre_axis
_jana_atom_site_displace_Legendre_param_order
_jana_atom_site_displace_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_XHarm_site_label
_jana_atom_site_displace_XHarm_axis
_jana_atom_site_displace_XHarm_param_order
_jana_atom_site_displace_XHarm_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_XHarm_atom_site_label
_jana_atom_site_U_XHarm_tens_elem
_jana_atom_site_U_XHarm_param_order
_jana_atom_site_U_XHarm_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
 ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  Zn1 N1 . . 2.09(4) 2.07(6) 2.12(6) ?
  Zn1 O2 . . 1.96(9) 1.79(10) 2.11(10) ?
  Zn1 O2 . 2_57555 1.97(9) 1.79(10) 2.11(10) ?
  N1 C3 . . 1.35(9) 1.32(10) 1.38(10) ?
  N1 C3 . 2_57555 1.35(9) 1.32(10) 1.38(10) ?
  O1 C1 . . 1.28(9) 1.20(10) 1.34(10) ?
  O2 C1 . 5_55555 1.23(11) 1.09(12) 1.41(12) ?
  C1 C3 . . 1.50(9) 1.31(9) 1.75(9) ?
  C2 C3 . . 1.42(7) 1.39(8) 1.44(8) ?
  C2 C4 . . 1.41(10) 1.34(12) 1.48(12) ?
  C2 H1c2 . . 1(7) 1(7) 1(7) ?
  C2 H1c2 . 15_66555 1(7) 1(7) 1(7) ?
  C4 C4 . 7_46555 1.53(4) 1.52(7) 1.53(7) ?
  H1c2 H1c2 . 15_66555 0(7) 0(13) 0(13) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
  N1 Zn1 O2 . . . 125(3) 113(3) 139(3) ?
  N1 Zn1 O2 . . 2_57555 124(3) 113(3) 139(4) ?
  O2 Zn1 O2 . . 2_57555 97(4) 88(4) 108(4) ?
  Zn1 N1 C3 . . . 114(4) 106(4) 123(4) ?
  Zn1 N1 C3 . . 2_57555 115(4) 106(4) 123(4) ?
  C3 N1 C3 . . 2_57555 131(4) 131(4) 131(5) ?
  Zn1 O2 C1 . . 5_55555 109(6) 95(5) 119(6) ?
  O1 C1 O2 . . 5_54555 125(7) 125(7) 125(6) ?
  O1 C1 C3 . . . 117(6) 117(6) 117(6) ?
  O2 C1 C3 5_54555 . . 118(6) 118(6) 118(6) ?
  C3 C2 C4 . . . 120(7) 119(8) 121(8) ?
  C3 C2 H1c2 . . . 119.82 119.26 120.35 ?
  C3 C2 H1c2 . . 15_66555 119.82 119.25 120.35 ?
  C4 C2 H1c2 . . . 119.82 119.16 120.37 ?
  C4 C2 H1c2 . . 15_66555 119.82 119.16 120.37 ?
  H1c2 C2 H1c2 . . 15_66555 0 0 0 ?
  N1 C3 C1 . . . 121(5) 121(4) 121(5) ?
  N1 C3 C2 . . . 114(6) 114(6) 114(6) ?
  C1 C3 C2 . . . 125(6) 125(7) 125(6) ?
  C2 C4 C2 . . 2_57555 120(4) 120(4) 120(5) ?
  C2 C4 C4 . . 7_46555 120(4) 120(5) 120(4) ?
  C2 C4 C4 2_57555 . 7_46555 120(4) 120(5) 120(4) ?
  C2 H1c2 H1c2 . . 15_66555 80.38 0 178.58 ?

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_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST



