# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn1248
_database_code_depnum_ccdc_archive 'CCDC 1986207'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Mn N8 O10'
_chemical_formula_sum            'C16 H14 Mn N8 O10'
_chemical_formula_weight         533.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.963(2)
_cell_length_b                   8.5910(10)
_cell_length_c                   10.532(2)
_cell_angle_alpha                105.20(2)
_cell_angle_beta                 97.89(2)
_cell_angle_gamma                109.80(2)
_cell_volume                     554.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      17

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             271
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .21
_exptl_absorpt_coefficient_mu    5.50
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometr'
_diffrn_measurement_method       'non-profiled omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_reflns_number            2257
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.492
_diffrn_reflns_theta_max         72.915
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2130
_reflns_number_gt                1848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.3199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2130
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.5000 0.5000 0.0000 0.0380(2) Uani 1 2 d S . P . .
O1 O 0.4391(3) 0.0632(2) 0.34929(18) 0.0439(5) Uani 1 1 d . . . . .
O2 O 0.9241(3) 0.4703(2) 0.73380(18) 0.0473(5) Uani 1 1 d . . . . .
O3 O 0.8399(4) 0.6010(3) 0.0634(2) 0.0571(6) Uani 1 1 d . . . . .
O4 O 0.5048(4) 0.7432(3) 0.1226(2) 0.0622(7) Uani 1 1 d . . . . .
O5 O 0.2052(4) 0.8796(3) 0.0659(3) 0.0626(6) Uani 1 1 d . . . . .
N1 N 0.6782(4) 0.2337(3) 0.5571(2) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.4998(4) 0.4055(3) 0.1804(2) 0.0475(6) Uani 1 1 d . . . . .
N3 N 0.8025(4) 0.8311(3) 0.3866(3) 0.0572(7) Uani 1 1 d . . . . .
N4 N 1.1016(5) 0.8867(4) 0.7956(3) 0.0721(9) Uani 1 1 d . . . . .
C2 C 0.5674(4) 0.2053(3) 0.4268(2) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.6338(4) 0.3735(3) 0.4060(2) 0.0313(5) Uani 1 1 d . . . . .
C4 C 0.7730(4) 0.5026(3) 0.5245(2) 0.0299(5) Uani 1 1 d . . . . .
C5 C 0.8046(4) 0.4054(3) 0.6217(2) 0.0335(5) Uani 1 1 d . . . . .
C6 C 0.5593(4) 0.3918(3) 0.2820(2) 0.0341(5) Uani 1 1 d . . . . .
C7 C 0.8707(4) 0.6818(3) 0.5593(2) 0.0331(5) Uani 1 1 d . . . . .
C8 C 0.8360(4) 0.7667(3) 0.4644(2) 0.0384(6) Uani 1 1 d . . . . .
C9 C 0.9993(5) 0.7924(3) 0.6915(3) 0.0441(6) Uani 1 1 d . . . . .
H1 H 0.651(5) 0.155(4) 0.587(3) 0.052(9) Uiso 1 1 d . . . . .
H3 H 0.925(6) 0.678(5) 0.046(4) 0.061(11) Uiso 1 1 d . . . . .
H31 H 0.911(8) 0.577(7) 0.119(5) 0.113(18) Uiso 1 1 d . . . . .
H4 H 0.417(7) 0.789(5) 0.108(4) 0.077(13) Uiso 1 1 d . . . . .
H41 H 0.600(8) 0.811(7) 0.184(5) 0.110(18) Uiso 1 1 d . . . . .
H5 H 0.197(8) 0.905(7) -0.017(6) 0.125(19) Uiso 1 1 d . . . . .
H51 H 0.258(11) 0.982(9) 0.132(8) 0.18(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O4 2.135(2) 2_665 ?
Mn O4 2.135(2) . ?
Mn O3 2.161(2) 2_665 ?
Mn O3 2.161(2) . ?
Mn N2 2.253(2) 2_665 ?
Mn N2 2.253(2) . ?
O1 C2 1.222(3) . ?
O2 C5 1.211(3) . ?
O3 H3 0.80(4) . ?
O3 H31 0.83(5) . ?
O4 H4 0.85(4) . ?
O4 H41 0.79(5) . ?
O5 H5 0.95(6) . ?
O5 H51 0.89(7) . ?
N1 C5 1.357(3) . ?
N1 C2 1.395(3) . ?
N1 H1 0.80(3) . ?
N2 C6 1.144(3) . ?
N3 C8 1.143(3) . ?
N4 C9 1.137(4) . ?
C2 C3 1.446(3) . ?
C3 C4 1.394(3) . ?
C3 C6 1.406(3) . ?
C4 C7 1.375(3) . ?
C4 C5 1.519(3) . ?
C7 C8 1.423(3) . ?
C7 C9 1.425(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn O4 180.0 2_665 . ?
O4 Mn O3 90.16(11) 2_665 2_665 ?
O4 Mn O3 89.84(11) . 2_665 ?
O4 Mn O3 89.84(11) 2_665 . ?
O4 Mn O3 90.16(10) . . ?
O3 Mn O3 180.0 2_665 . ?
O4 Mn N2 90.09(10) 2_665 2_665 ?
O4 Mn N2 89.92(10) . 2_665 ?
O3 Mn N2 86.41(9) 2_665 2_665 ?
O3 Mn N2 93.59(9) . 2_665 ?
O4 Mn N2 89.92(10) 2_665 . ?
O4 Mn N2 90.08(10) . . ?
O3 Mn N2 93.59(9) 2_665 . ?
O3 Mn N2 86.41(9) . . ?
N2 Mn N2 180.0 2_665 . ?
Mn O3 H3 128(3) . . ?
Mn O3 H31 127(4) . . ?
H3 O3 H31 105(4) . . ?
Mn O4 H4 127(3) . . ?
Mn O4 H41 124(4) . . ?
H4 O4 H41 108(4) . . ?
H5 O5 H51 107(5) . . ?
C5 N1 C2 111.8(2) . . ?
C5 N1 H1 129(2) . . ?
C2 N1 H1 119(2) . . ?
C6 N2 Mn 159.9(2) . . ?
O1 C2 N1 124.6(2) . . ?
O1 C2 C3 128.7(2) . . ?
N1 C2 C3 106.64(19) . . ?
C4 C3 C6 128.7(2) . . ?
C4 C3 C2 109.41(19) . . ?
C6 C3 C2 121.9(2) . . ?
C7 C4 C3 132.2(2) . . ?
C7 C4 C5 122.5(2) . . ?
C3 C4 C5 105.29(19) . . ?
O2 C5 N1 127.4(2) . . ?
O2 C5 C4 125.8(2) . . ?
N1 C5 C4 106.75(19) . . ?
N2 C6 C3 179.2(3) . . ?
C4 C7 C8 120.3(2) . . ?
C4 C7 C9 123.0(2) . . ?
C8 C7 C9 116.5(2) . . ?
N3 C8 C7 178.0(3) . . ?
N4 C9 C7 177.1(3) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 O1 -177.9(3) . . . . ?
C5 N1 C2 C3 1.5(3) . . . . ?
O1 C2 C3 C4 176.1(3) . . . . ?
N1 C2 C3 C4 -3.3(3) . . . . ?
O1 C2 C3 C6 -3.3(4) . . . . ?
N1 C2 C3 C6 177.3(2) . . . . ?
C6 C3 C4 C7 3.2(5) . . . . ?
C2 C3 C4 C7 -176.1(3) . . . . ?
C6 C3 C4 C5 -177.0(3) . . . . ?
C2 C3 C4 C5 3.6(3) . . . . ?
C2 N1 C5 O2 -177.7(3) . . . . ?
C2 N1 C5 C4 0.7(3) . . . . ?
C7 C4 C5 O2 -4.5(4) . . . . ?
C3 C4 C5 O2 175.7(3) . . . . ?
C7 C4 C5 N1 177.1(2) . . . . ?
C3 C4 C5 N1 -2.7(3) . . . . ?
C3 C4 C7 C8 -0.3(4) . . . . ?
C5 C4 C7 C8 180.0(2) . . . . ?
C3 C4 C7 C9 175.8(3) . . . . ?
C5 C4 C7 C9 -3.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.80(3) 2.08(4) 2.876(3) 176(3) 2_656
O3 H3 O5 0.80(4) 2.07(4) 2.833(4) 159(4) 1_655
O3 H31 O2 0.83(5) 2.01(6) 2.835(3) 176(5) 2_766
O4 H4 O5 0.85(4) 1.94(5) 2.787(4) 176(4) .
O4 H41 N3 0.79(5) 2.33(5) 2.976(3) 141(5) .
O4 H41 N4 0.79(5) 2.65(5) 3.221(4) 131(5) 2_776
O5 H5 N4 0.95(6) 1.94(6) 2.861(4) 162(5) 1_454
O5 H51 O1 0.89(7) 2.25(8) 2.917(3) 132(6) 1_565

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.051

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_znan
_database_code_depnum_ccdc_archive 'CCDC 1986208'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N8 O8 Zn'
_chemical_formula_sum            'C16 H10 N8 O8 Zn'
_chemical_formula_weight         507.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0540(6)
_cell_length_b                   7.9485(6)
_cell_length_c                   9.4149(7)
_cell_angle_alpha                90.829(6)
_cell_angle_beta                 110.004(6)
_cell_angle_gamma                93.622(6)
_cell_volume                     494.68(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4207
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      34.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_process_details   'STOE X-AREA'
_diffrn_measurement_device_type  STOE
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            8519
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.569
_diffrn_reflns_theta_max         36.782
_diffrn_reflns_theta_full        25.234
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4473
_reflns_number_gt                1766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4473
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.0441(3) Uani 1 2 d S . P . .
O1 O 1.2102(7) 0.9164(5) 0.3070(5) 0.0572(9) Uani 1 1 d . . . . .
O2 O 0.7893(6) 0.4746(5) 0.0464(4) 0.0595(10) Uani 1 1 d . . . . .
O3 O 0.6739(6) -0.1245(5) -0.1158(4) 0.0496(8) Uani 1 1 d . . . . .
O4 O 0.5070(7) 0.2136(5) -0.1163(5) 0.0579(10) Uani 1 1 d . . . . .
N1 N 0.9770(7) 0.7201(6) 0.1457(5) 0.0514(10) Uani 1 1 d . . . . .
H1 H 0.9232 0.7850 0.0727 0.062 Uiso 1 1 calc R U . . .
N2 N 1.4471(8) 0.6477(7) 0.6368(6) 0.0603(12) Uani 1 1 d . . . . .
N3 N 1.2573(9) 0.2232(7) 0.5899(6) 0.0660(14) Uani 1 1 d . . . . .
N4 N 0.7766(7) 0.1020(6) 0.1604(5) 0.0537(10) Uani 1 1 d . . . . .
C2 C 1.1342(8) 0.7738(6) 0.2800(6) 0.0455(10) Uani 1 1 d . . . . .
C3 C 1.1827(7) 0.6247(6) 0.3707(6) 0.0447(9) Uani 1 1 d . . . . .
C4 C 1.0583(7) 0.4866(6) 0.2942(5) 0.0422(9) Uani 1 1 d . . . . .
C5 C 0.9202(8) 0.5536(6) 0.1451(6) 0.0456(10) Uani 1 1 d . . . . .
C6 C 1.3293(7) 0.6348(6) 0.5177(6) 0.0459(10) Uani 1 1 d . . . . .
C7 C 1.0400(7) 0.3199(6) 0.3302(5) 0.0442(9) Uani 1 1 d . . . . .
C8 C 1.1602(8) 0.2631(7) 0.4722(6) 0.0473(10) Uani 1 1 d . . . . .
C9 C 0.8920(7) 0.1999(6) 0.2346(5) 0.0443(9) Uani 1 1 d . . . . .
H3 H 0.701(13) -0.070(10) -0.161(9) 0.07(3) Uiso 1 1 d . . . . .
H31 H 0.597(16) -0.214(13) -0.167(12) 0.11(3) Uiso 1 1 d . . . . .
H4 H 0.432(14) 0.221(11) -0.196(11) 0.09(3) Uiso 1 1 d . . . . .
H41 H 0.556(11) 0.312(10) -0.078(8) 0.06(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.041(4) 2_655 ?
Zn1 O4 2.041(4) . ?
Zn1 N4 2.120(4) 2_655 ?
Zn1 N4 2.120(4) . ?
Zn1 O3 2.170(4) . ?
Zn1 O3 2.170(4) 2_655 ?
O1 C2 1.208(6) . ?
O2 C5 1.197(6) . ?
O3 H3 0.68(8) . ?
O3 H31 0.90(11) . ?
O4 H4 0.76(9) . ?
O4 H41 0.86(8) . ?
N1 C5 1.357(7) . ?
N1 C2 1.406(7) . ?
N1 H1 0.8600 . ?
N2 C6 1.143(7) . ?
N3 C8 1.147(7) . ?
N4 C9 1.128(6) . ?
C2 C3 1.460(7) . ?
C3 C4 1.384(7) . ?
C3 C6 1.414(7) . ?
C4 C7 1.382(7) . ?
C4 C5 1.534(7) . ?
C7 C8 1.415(7) . ?
C7 C9 1.420(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O4 180.0 2_655 . ?
O4 Zn1 N4 86.19(18) 2_655 2_655 ?
O4 Zn1 N4 93.81(18) . 2_655 ?
O4 Zn1 N4 93.81(18) 2_655 . ?
O4 Zn1 N4 86.19(18) . . ?
N4 Zn1 N4 180.0 2_655 . ?
O4 Zn1 O3 89.14(19) 2_655 . ?
O4 Zn1 O3 90.86(19) . . ?
N4 Zn1 O3 91.64(18) 2_655 . ?
N4 Zn1 O3 88.36(18) . . ?
O4 Zn1 O3 90.86(19) 2_655 2_655 ?
O4 Zn1 O3 89.14(19) . 2_655 ?
N4 Zn1 O3 88.36(18) 2_655 2_655 ?
N4 Zn1 O3 91.64(18) . 2_655 ?
O3 Zn1 O3 180.0 . 2_655 ?
Zn1 O3 H3 110(7) . . ?
Zn1 O3 H31 107(6) . . ?
H3 O3 H31 113(9) . . ?
Zn1 O4 H4 120(7) . . ?
Zn1 O4 H41 126(5) . . ?
H4 O4 H41 110(8) . . ?
C5 N1 C2 112.0(4) . . ?
C5 N1 H1 124.0 . . ?
C2 N1 H1 124.0 . . ?
C9 N4 Zn1 158.5(4) . . ?
O1 C2 N1 124.2(5) . . ?
O1 C2 C3 129.6(5) . . ?
N1 C2 C3 106.2(4) . . ?
C4 C3 C6 128.7(5) . . ?
C4 C3 C2 109.8(4) . . ?
C6 C3 C2 121.4(4) . . ?
C7 C4 C3 132.9(5) . . ?
C7 C4 C5 121.6(4) . . ?
C3 C4 C5 105.4(4) . . ?
O2 C5 N1 126.5(5) . . ?
O2 C5 C4 126.9(5) . . ?
N1 C5 C4 106.6(4) . . ?
N2 C6 C3 178.1(6) . . ?
C4 C7 C8 120.7(4) . . ?
C4 C7 C9 122.9(4) . . ?
C8 C7 C9 116.2(4) . . ?
N3 C8 C7 177.3(6) . . ?
N4 C9 C7 178.5(6) . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.125

