# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2295415'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 Mn N4 O8'
_chemical_formula_sum            'C12 H6 Mn N4 O8'
_chemical_formula_weight         389.15
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4325(17)
_cell_length_b                   5.3198(7)
_cell_length_c                   12.7174(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.111(4)
_cell_angle_gamma                90
_cell_volume                     670.83(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    537
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5298
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2051
_reflns_number_total             2717
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6B(H6B), C6A(H6A), C5B(H5B), C8B(H8B), C3A(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.22818(10) 0.7221(3) 0.51017(7) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.3060(6) 1.0502(10) 0.4481(4) 0.0316(13) Uani 1 1 d . . . . .
O2 O 0.3753(5) 1.4430(10) 0.4987(4) 0.0326(13) Uani 1 1 d . . . . .
O2A O -0.0465(5) 0.4465(10) 0.5227(4) 0.0357(14) Uani 1 1 d . . . . .
O1A O 0.1704(6) 0.4809(11) 0.6233(4) 0.0388(15) Uani 1 1 d . . . . .
N1A N -0.0893(6) 0.0969(12) 0.6583(5) 0.0301(16) Uani 1 1 d . . . . .
N1B N 0.3814(7) 0.9067(12) 0.6602(5) 0.0279(15) Uani 1 1 d . . . . .
O1B O 0.5748(8) 0.6080(17) 0.9613(6) 0.058(2) Uani 1 1 d . . . . .
N2B N 0.6057(9) 0.8210(18) 0.9473(6) 0.042(2) Uani 1 1 d . . . . .
O4A O -0.1661(7) -0.4115(15) 0.8656(5) 0.071(2) Uani 1 1 d . . . . .
N2A N -0.0471(8) -0.3496(13) 0.8858(5) 0.041(2) Uani 1 1 d . . . . .
O3A O 0.0450(7) -0.4380(14) 0.9603(5) 0.063(2) Uani 1 1 d . . . . .
C3B C 0.3666(6) 1.213(2) 0.5162(5) 0.0266(14) Uani 1 1 d . . . . .
C2A C 0.0344(7) 0.1973(18) 0.6843(5) 0.0256(16) Uani 1 1 d . . . . .
C1A C 0.0546(8) 0.3926(14) 0.6037(6) 0.0286(18) Uani 1 1 d . . . . .
C4A C 0.1119(8) -0.0516(16) 0.8460(6) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.178833 -0.102486 0.909640 0.042 Uiso 1 1 calc R U . . .
C4B C 0.4346(8) 1.1205(13) 0.6331(6) 0.0261(17) Uani 1 1 d . . . . .
C6B C 0.6007(8) 1.1442(15) 0.8088(6) 0.037(2) Uani 1 1 d . . . . .
H6B H 0.673850 1.222810 0.859262 0.044 Uiso 1 1 calc R U . . .
C5A C -0.0162(8) -0.1567(15) 0.8166(6) 0.0294(18) Uani 1 1 d . . . . .
C6A C -0.1137(8) -0.0800(15) 0.7222(6) 0.0310(18) Uani 1 1 d . . . . .
H6A H -0.198649 -0.154011 0.702974 0.037 Uiso 1 1 calc R U . . .
C5B C 0.5447(7) 1.240(2) 0.7049(5) 0.0330(17) Uani 1 1 d . . . . .
H5B H 0.580199 1.384335 0.682893 0.040 Uiso 1 1 calc R U . . .
O2B O 0.6787(8) 0.9509(15) 1.0181(5) 0.072(2) Uani 1 1 d . . . . .
C7B C 0.5468(8) 0.9295(16) 0.8368(6) 0.0323(19) Uani 1 1 d . . . . .
C8B C 0.4378(8) 0.8147(15) 0.7621(6) 0.0326(19) Uani 1 1 d . . . . .
H8B H 0.402538 0.669385 0.783083 0.039 Uiso 1 1 calc R U . . .
C3A C 0.1368(8) 0.1319(15) 0.7772(6) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.220893 0.208510 0.793846 0.043 Uiso 1 1 calc R U . . .


_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
Mn1 O1 2.174(5) . ?
Mn1 O2 2.173(5) 1_545 ?
Mn1 O2A 2.168(5) 2_556 ?
Mn1 O1A 2.150(5) . ?
Mn1 N1A 2.281(6) 2_556 ?
Mn1 N1B 2.294(6) . ?
O1 C3B 1.247(10) . ?
O2 C3B 1.254(11) . ?
O2A C1A 1.257(8) . ?
O1A C1A 1.247(9) . ?
N1A C2A 1.340(9) . ?
N1A C6A 1.319(9) . ?
N1B C4B 1.357(9) . ?
N1B C8B 1.339(8) . ?
O1B N2B 1.206(9) . ?
N2B O2B 1.201(10) . ?
N2B C7B 1.465(11) . ?
O4A N2A 1.232(9) . ?
N2A O3A 1.215(8) . ?
N2A C5A 1.452(9) . ?
C3B C4B 1.515(9) . ?
C2A C1A 1.520(10) . ?
C2A C3A 1.368(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(11) . ?
C4A C3A 1.388(11) . ?
C4B C5B 1.382(10) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.367(10) . ?
C6B C7B 1.368(11) . ?
C5A C6A 1.372(10) . ?
C6A H6A 0.9300 . ?
C5B H5B 0.9300 . ?
C7B C8B 1.377(10) . ?
C8B H8B 0.9300 . ?
C3A H3A 0.9300 . ?

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
O1 Mn1 N1A 95.4(2) . 2_556 ?
O1 Mn1 N1B 73.5(2) . . ?
O2 Mn1 O1 100.0(2) 1_545 . ?
O2 Mn1 N1A 89.6(2) 1_545 2_556 ?
O2 Mn1 N1B 91.4(2) 1_545 . ?
O2A Mn1 O1 83.7(2) 2_556 . ?
O2A Mn1 O2 163.11(19) 2_556 1_545 ?
O2A Mn1 N1A 73.6(2) 2_556 2_556 ?
O2A Mn1 N1B 105.4(2) 2_556 . ?
O1A Mn1 O1 159.4(2) . . ?
O1A Mn1 O2 89.3(2) . 1_545 ?
O1A Mn1 O2A 92.7(2) . 2_556 ?
O1A Mn1 N1A 103.1(2) . 2_556 ?
O1A Mn1 N1B 88.1(2) . . ?
N1A Mn1 N1B 168.8(2) 2_556 . ?
C3B O1 Mn1 118.0(5) . . ?
C3B O2 Mn1 124.3(5) . 1_565 ?
C1A O2A Mn1 119.6(5) . 2_546 ?
C1A O1A Mn1 123.1(5) . . ?
C2A N1A Mn1 113.4(5) . 2_546 ?
C6A N1A Mn1 126.8(5) . 2_546 ?
C6A N1A C2A 119.2(6) . . ?
C4B N1B Mn1 112.4(5) . . ?
C8B N1B Mn1 129.2(5) . . ?
C8B N1B C4B 117.5(7) . . ?
O1B N2B C7B 117.4(9) . . ?
O2B N2B O1B 124.5(10) . . ?
O2B N2B C7B 118.1(9) . . ?
O4A N2A C5A 117.5(7) . . ?
O3A N2A O4A 124.1(7) . . ?
O3A N2A C5A 118.4(8) . . ?
O1 C3B O2 127.1(7) . . ?
O1 C3B C4B 116.0(9) . . ?
O2 C3B C4B 116.9(7) . . ?
N1A C2A C1A 115.5(6) . . ?
N1A C2A C3A 123.1(7) . . ?
C3A C2A C1A 121.4(7) . . ?
O2A C1A C2A 116.9(7) . . ?
O1A C1A O2A 126.3(7) . . ?
O1A C1A C2A 116.8(6) . . ?
C5A C4A H4A 121.1 . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 117.8(7) . . ?
N1B C4B C3B 114.6(7) . . ?
N1B C4B C5B 122.8(7) . . ?
C5B C4B C3B 122.6(7) . . ?
C5B C6B H6B 120.7 . . ?
C5B C6B C7B 118.5(8) . . ?
C7B C6B H6B 120.7 . . ?
C4A C5A N2A 119.9(7) . . ?
C6A C5A N2A 119.8(7) . . ?
C6A C5A C4A 120.3(7) . . ?
N1A C6A C5A 121.2(7) . . ?
N1A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B C4B 118.9(9) . . ?
C6B C5B H5B 120.6 . . ?
C6B C7B N2B 119.6(8) . . ?
C6B C7B C8B 120.6(7) . . ?
C8B C7B N2B 119.8(8) . . ?
N1B C8B C7B 121.7(7) . . ?
N1B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C2A C3A C4A 118.3(8) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?

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
Mn1 O1 C3B O2 -152.0(6) . . . . ?
Mn1 O1 C3B C4B 26.9(8) . . . . ?
Mn1 O2 C3B O1 86.9(8) 1_565 . . . ?
Mn1 O2 C3B C4B -92.0(7) 1_565 . . . ?
Mn1 O2A C1A O1A 169.2(6) 2_546 . . . ?
Mn1 O2A C1A C2A -9.6(9) 2_546 . . . ?
Mn1 O1A C1A O2A -6.9(12) . . . . ?
Mn1 O1A C1A C2A 171.9(5) . . . . ?
Mn1 N1A C2A C1A 5.9(9) 2_546 . . . ?
Mn1 N1A C2A C3A -174.5(7) 2_546 . . . ?
Mn1 N1A C6A C5A 173.0(6) 2_546 . . . ?
Mn1 N1B C4B C3B 9.4(8) . . . . ?
Mn1 N1B C4B C5B -168.6(6) . . . . ?
Mn1 N1B C8B C7B 167.4(6) . . . . ?
O1 C3B C4B N1B -24.1(9) . . . . ?
O1 C3B C4B C5B 153.9(8) . . . . ?
O2 C3B C4B N1B 154.9(7) . . . . ?
O2 C3B C4B C5B -27.1(10) . . . . ?
N1A C2A C1A O2A 2.0(11) . . . . ?
N1A C2A C1A O1A -176.9(7) . . . . ?
N1A C2A C3A C4A 1.7(13) . . . . ?
N1B C4B C5B C6B -1.8(13) . . . . ?
O1B N2B C7B C6B -164.9(9) . . . . ?
O1B N2B C7B C8B 15.0(13) . . . . ?
N2B C7B C8B N1B -179.6(8) . . . . ?
O4A N2A C5A C4A 169.9(8) . . . . ?
O4A N2A C5A C6A -10.4(11) . . . . ?
N2A C5A C6A N1A 179.2(7) . . . . ?
O3A N2A C5A C4A -9.4(11) . . . . ?
O3A N2A C5A C6A 170.3(8) . . . . ?
C3B C4B C5B C6B -179.6(8) . . . . ?
C2A N1A C6A C5A 2.2(12) . . . . ?
C1A C2A C3A C4A -178.7(7) . . . . ?
C4A C5A C6A N1A -1.0(12) . . . . ?
C4B N1B C8B C7B -0.8(12) . . . . ?
C6B C7B C8B N1B 0.3(13) . . . . ?
C5A C4A C3A C2A -0.5(12) . . . . ?
C6A N1A C2A C1A 177.8(7) . . . . ?
C6A N1A C2A C3A -2.6(13) . . . . ?
C5B C6B C7B N2B 179.4(8) . . . . ?
C5B C6B C7B C8B -0.5(12) . . . . ?
O2B N2B C7B C6B 16.7(13) . . . . ?
O2B N2B C7B C8B -163.4(9) . . . . ?
C7B C6B C5B C4B 1.2(12) . . . . ?
C8B N1B C4B C3B 179.5(7) . . . . ?
C8B N1B C4B C5B 1.5(12) . . . . ?
C3A C2A C1A O2A -177.6(8) . . . . ?
C3A C2A C1A O1A 3.5(12) . . . . ?
C3A C4A C5A N2A 179.9(7) . . . . ?
C3A C4A C5A C6A 0.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 2295416'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Co N4 O10'
_chemical_formula_sum            'C12 H10 Co N4 O10'
_chemical_formula_weight         429.17
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0247(5)
_cell_length_b                   25.069(3)
_cell_length_c                   6.4693(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.501(4)
_cell_angle_gamma                90
_cell_volume                     758.20(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.8743.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1047
_reflns_number_total             1542
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+2.8811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co01 Co 0.500000 0.500000 0.500000 0.0193(4) Uani 1 2 d S . P . .
O1 O 0.3385(8) 0.51758(16) 0.7439(6) 0.0196(9) Uani 1 1 d . . . . .
O2 O 0.3097(9) 0.58232(16) 0.9732(7) 0.0235(9) Uani 1 1 d . . . . .
O1W O 0.8667(8) 0.46674(16) 0.7370(7) 0.0237(9) Uani 1 1 d . . . . .
H1WA H 0.834287 0.459216 0.858068 0.036 Uiso 1 1 d R U . . .
H1WB H 1.003477 0.490652 0.780172 0.036 Uiso 1 1 d R U . . .
O4 O 1.1092(9) 0.67664(17) 0.3331(7) 0.0289(10) Uani 1 1 d . . . . .
O3 O 1.1265(10) 0.73973(16) 0.5687(7) 0.0290(10) Uani 1 1 d . . . . .
N1 N 0.6511(10) 0.58059(18) 0.5827(7) 0.0172(10) Uani 1 1 d . . . . .
N2 N 1.0477(11) 0.6958(2) 0.4850(8) 0.0242(11) Uani 1 1 d . . . . .
C1 C 0.3933(12) 0.5640(2) 0.8316(9) 0.0198(12) Uani 1 1 d . . . . .
C6 C 0.7993(12) 0.6118(2) 0.4962(9) 0.0198(12) Uani 1 1 d . . . . .
H6 H 0.850431 0.599055 0.377433 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5767(12) 0.5999(2) 0.7471(9) 0.0197(12) Uani 1 1 d . . . . .
C5 C 0.8787(12) 0.6628(2) 0.5802(10) 0.0208(12) Uani 1 1 d . . . . .
C3 C 0.6516(12) 0.6504(2) 0.8352(10) 0.0232(12) Uani 1 1 d . . . . .
H3 H 0.596896 0.662491 0.953044 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8080(12) 0.6832(2) 0.7488(10) 0.0234(13) Uani 1 1 d . . . . .
H4 H 0.863063 0.718188 0.804379 0.028 Uiso 1 1 calc R U . . .


_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
Co01 O1 2.069(4) 3_666 ?
Co01 O1 2.069(4) . ?
Co01 O1W 2.091(4) 3_666 ?
Co01 O1W 2.091(4) . ?
Co01 N1 2.156(4) 3_666 ?
Co01 N1 2.156(4) . ?
O1 C1 1.281(7) . ?
O2 C1 1.228(7) . ?
O1W H1WA 0.8768 . ?
O1W H1WB 0.8768 . ?
O4 N2 1.230(6) . ?
O3 N2 1.228(6) . ?
N1 C6 1.336(7) . ?
N1 C2 1.340(7) . ?
N2 C5 1.472(7) . ?
C1 C2 1.525(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(8) . ?
C2 C3 1.384(8) . ?
C5 C4 1.365(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(8) . ?
C4 H4 0.9500 . ?

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
O1 Co01 O1 180.0 3_666 . ?
O1 Co01 O1W 90.70(15) 3_666 3_666 ?
O1 Co01 O1W 89.30(15) . 3_666 ?
O1 Co01 O1W 89.30(15) 3_666 . ?
O1 Co01 O1W 90.70(15) . . ?
O1 Co01 N1 79.16(16) 3_666 3_666 ?
O1 Co01 N1 100.84(16) 3_666 . ?
O1 Co01 N1 100.84(16) . 3_666 ?
O1 Co01 N1 79.16(16) . . ?
O1W Co01 O1W 180.0 3_666 . ?
O1W Co01 N1 86.79(17) 3_666 . ?
O1W Co01 N1 93.21(17) 3_666 3_666 ?
O1W Co01 N1 93.21(17) . . ?
O1W Co01 N1 86.79(17) . 3_666 ?
N1 Co01 N1 180.0(3) 3_666 . ?
C1 O1 Co01 116.8(3) . . ?
Co01 O1W H1WA 109.8 . . ?
Co01 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.1 . . ?
C6 N1 Co01 130.1(4) . . ?
C6 N1 C2 118.8(5) . . ?
C2 N1 Co01 111.1(3) . . ?
O4 N2 C5 117.9(5) . . ?
O3 N2 O4 124.5(5) . . ?
O3 N2 C5 117.5(5) . . ?
O1 C1 C2 115.9(5) . . ?
O2 C1 O1 126.4(5) . . ?
O2 C1 C2 117.7(5) . . ?
N1 C6 H6 120.0 . . ?
N1 C6 C5 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
N1 C2 C1 117.0(5) . . ?
N1 C2 C3 123.0(5) . . ?
C3 C2 C1 120.0(5) . . ?
C6 C5 N2 118.7(5) . . ?
C4 C5 N2 118.8(5) . . ?
C4 C5 C6 122.4(5) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?

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
Co01 O1 C1 O2 177.7(5) . . . . ?
Co01 O1 C1 C2 -1.3(6) . . . . ?
Co01 N1 C6 C5 -178.8(4) . . . . ?
Co01 N1 C2 C1 -3.2(6) . . . . ?
Co01 N1 C2 C3 178.7(5) . . . . ?
O1 C1 C2 N1 3.2(7) . . . . ?
O1 C1 C2 C3 -178.7(5) . . . . ?
O2 C1 C2 N1 -175.9(5) . . . . ?
O2 C1 C2 C3 2.2(8) . . . . ?
O4 N2 C5 C6 0.6(8) . . . . ?
O4 N2 C5 C4 -180.0(5) . . . . ?
O3 N2 C5 C6 -176.7(5) . . . . ?
O3 N2 C5 C4 2.7(8) . . . . ?
N1 C6 C5 N2 178.6(5) . . . . ?
N1 C6 C5 C4 -0.8(9) . . . . ?
N1 C2 C3 C4 0.8(9) . . . . ?
N2 C5 C4 C3 -179.2(5) . . . . ?
C1 C2 C3 C4 -177.2(5) . . . . ?
C6 N1 C2 C1 176.6(5) . . . . ?
C6 N1 C2 C3 -1.4(8) . . . . ?
C6 C5 C4 C3 0.2(9) . . . . ?
C2 N1 C6 C5 1.4(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 2295420'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N4 O10 Zn'
_chemical_formula_sum            'C12 H10 N4 O10 Zn'
_chemical_formula_weight         435.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0950(3)
_cell_length_b                   25.1353(16)
_cell_length_c                   6.5334(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.793(3)
_cell_angle_gamma                90
_cell_volume                     782.20(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.602
_cell_measurement_theta_min      3.242
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8439.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1323
_reflns_number_total             1931
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+1.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.500000 0.02124(17) Uani 1 2 d S . P . .
C1 C 0.1108(7) 0.06283(14) 0.1743(6) 0.0211(8) Uani 1 1 d . . . . .
C2 C -0.0684(7) 0.09919(14) 0.2565(6) 0.0222(7) Uani 1 1 d . U . . .
C3 C -0.1404(8) 0.14936(15) 0.1699(6) 0.0270(7) Uani 1 1 d . U . . .
H3 H -0.087238 0.160871 0.054960 0.032 Uiso 1 1 calc R U . . .
C4 C -0.2915(9) 0.18227(15) 0.2550(7) 0.0339(10) Uani 1 1 d . . . . .
H4 H -0.342823 0.216406 0.200717 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3631(8) 0.16246(14) 0.4237(6) 0.0252(9) Uani 1 1 d . . . . .
C6 C -0.2910(7) 0.11165(14) 0.5038(6) 0.0239(8) Uani 1 1 d . . . . .
H6 H -0.344507 0.099266 0.617291 0.029 Uiso 1 1 calc R U . . .
N1 N -0.1454(6) 0.08035(11) 0.4192(5) 0.0195(6) Uani 1 1 d . . . . .
N2 N -0.5284(8) 0.19549(14) 0.5187(7) 0.0387(9) Uani 1 1 d . . . . .
O1 O 0.1649(5) 0.01718(9) 0.2609(4) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.1955(6) 0.08123(10) 0.0340(4) 0.0330(7) Uani 1 1 d . . . . .
O3 O -0.5924(7) 0.17747(13) 0.6669(6) 0.0532(9) Uani 1 1 d . . . . .
O4 O -0.5971(8) 0.23971(13) 0.4408(6) 0.0637(11) Uani 1 1 d . . . . .
O1W O 0.3636(5) 0.03266(10) 0.7376(4) 0.0282(6) Uani 1 1 d . . . . .
H1WA H 0.346112 0.047028 0.859726 0.034 Uiso 1 1 d R U . . .
H1WB H 0.513812 0.008738 0.762686 0.034 Uiso 1 1 d R U . . .


_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 N1 2.151(3) . ?
Zn1 N1 2.152(3) 3_556 ?
Zn1 O1 2.065(2) 3_556 ?
Zn1 O1 2.065(2) . ?
Zn1 O1W 2.115(2) 3_556 ?
Zn1 O1W 2.115(2) . ?
C1 C2 1.518(5) . ?
C1 O1 1.266(4) . ?
C1 O2 1.233(4) . ?
C2 C3 1.378(5) . ?
C2 N1 1.343(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 C6 1.379(5) . ?
C5 N2 1.468(4) . ?
C6 H6 0.9300 . ?
C6 N1 1.329(4) . ?
N2 O3 1.214(4) . ?
N2 O4 1.221(5) . ?
O1W H1WA 0.9085 . ?
O1W H1WB 0.9408 . ?

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
N1 Zn1 N1 180.0 . 3_556 ?
O1 Zn1 N1 100.65(9) 3_556 . ?
O1 Zn1 N1 79.35(9) 3_556 3_556 ?
O1 Zn1 N1 79.35(9) . . ?
O1 Zn1 N1 100.65(9) . 3_556 ?
O1 Zn1 O1 180.0 . 3_556 ?
O1 Zn1 O1W 90.65(10) 3_556 . ?
O1 Zn1 O1W 89.35(10) 3_556 3_556 ?
O1 Zn1 O1W 90.65(10) . 3_556 ?
O1 Zn1 O1W 89.35(10) . . ?
O1W Zn1 N1 87.21(10) 3_556 3_556 ?
O1W Zn1 N1 92.79(10) . 3_556 ?
O1W Zn1 N1 92.79(10) 3_556 . ?
O1W Zn1 N1 87.21(10) . . ?
O1W Zn1 O1W 180.0 . 3_556 ?
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 116.8(3) . . ?
O2 C1 O1 126.4(3) . . ?
C3 C2 C1 120.8(3) . . ?
N1 C2 C1 116.7(3) . . ?
N1 C2 C3 122.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 N2 119.4(3) . . ?
C6 C5 N2 118.6(3) . . ?
C5 C6 H6 119.9 . . ?
N1 C6 C5 120.2(3) . . ?
N1 C6 H6 119.9 . . ?
C2 N1 Zn1 110.7(2) . . ?
C6 N1 Zn1 130.4(2) . . ?
C6 N1 C2 118.9(3) . . ?
O3 N2 C5 118.9(3) . . ?
O3 N2 O4 123.6(3) . . ?
O4 N2 C5 117.5(4) . . ?
C1 O1 Zn1 116.4(2) . . ?
Zn1 O1W H1WA 117.7 . . ?
Zn1 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 115.4 . . ?

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
_geom_hbond_publ_flag
O1W H1WA O2 0.91 1.80 2.674(3) 160.3 1_556 yes
O1W H1WB O1 0.94 1.82 2.706(3) 156.3 3_656 yes

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
C1 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 N1 Zn1 -3.1(4) . . . . ?
C1 C2 N1 C6 176.8(3) . . . . ?
C2 C1 O1 Zn1 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C2 N1 Zn1 178.5(3) . . . . ?
C3 C2 N1 C6 -1.6(5) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 N2 -179.0(4) . . . . ?
C4 C5 C6 N1 0.7(6) . . . . ?
C4 C5 N2 O3 179.5(4) . . . . ?
C4 C5 N2 O4 0.4(6) . . . . ?
C5 C6 N1 Zn1 -179.6(3) . . . . ?
C5 C6 N1 C2 0.5(5) . . . . ?
C6 C5 N2 O3 1.3(6) . . . . ?
C6 C5 N2 O4 -177.8(4) . . . . ?
N1 C2 C3 C4 1.5(6) . . . . ?
N2 C5 C6 N1 178.9(3) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
O1 C1 C2 N1 2.3(5) . . . . ?
O2 C1 C2 C3 2.6(5) . . . . ?
O2 C1 C2 N1 -175.8(3) . . . . ?
O2 C1 O1 Zn1 177.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 2295417'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N4 Ni O10'
_chemical_formula_sum            'C12 H10 N4 Ni O10'
_chemical_formula_weight         428.95
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0700(7)
_cell_length_b                   24.784(4)
_cell_length_c                   6.4982(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.764(6)
_cell_angle_gamma                90
_cell_volume                     758.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    754
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                911
_reflns_number_total             1552
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+5.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.2380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.500000 0.500000 0.500000 0.0246(5) Uani 1 2 d S . P . .
O1W O 0.1406(12) 0.5333(2) 0.2664(9) 0.0279(13) Uani 1 1 d . . . . .
H1WA H 0.163417 0.536659 0.139996 0.042 Uiso 1 1 d R U . . .
H1WB H 0.018127 0.507039 0.242757 0.042 Uiso 1 1 d R U . . .
O1 O 0.3359(11) 0.5158(2) 0.7388(9) 0.0257(12) Uani 1 1 d . . . . .
O2 O 0.3030(12) 0.5812(2) 0.9666(9) 0.0298(13) Uani 1 1 d . . . . .
O4 O 1.0992(12) 0.6759(2) 0.3314(10) 0.0340(14) Uani 1 1 d . . . . .
O3 O 1.1226(13) 0.7396(2) 0.5689(10) 0.0350(14) Uani 1 1 d . . . . .
N1 N 0.6456(13) 0.5792(3) 0.5818(10) 0.0241(14) Uani 1 1 d . . . . .
C1 C 0.3904(16) 0.5623(3) 0.8275(13) 0.0236(16) Uani 1 1 d . . . . .
C2 C 0.5687(17) 0.5990(3) 0.7433(13) 0.0243(17) Uani 1 1 d . . . . .
C3 C 0.6456(17) 0.6497(3) 0.8304(14) 0.0273(18) Uani 1 1 d . . . . .
H3 H 0.591059 0.661999 0.947317 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8023(16) 0.6828(3) 0.7476(13) 0.0259(17) Uani 1 1 d . . . . .
H4 H 0.858579 0.717968 0.804850 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8723(16) 0.6622(3) 0.5789(14) 0.0265(18) Uani 1 1 d . . . . .
N2 N 1.0407(14) 0.6954(3) 0.4853(12) 0.0301(16) Uani 1 1 d . . . . .
C6 C 0.7921(16) 0.6106(3) 0.4943(13) 0.0247(17) Uani 1 1 d . . . . .
H6 H 0.840969 0.597687 0.375400 0.030 Uiso 1 1 calc R U . . .


_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
Ni1 O1W 2.063(5) 3_666 ?
Ni1 O1W 2.063(5) . ?
Ni1 O1 2.052(5) . ?
Ni1 O1 2.052(5) 3_666 ?
Ni1 N1 2.096(6) . ?
Ni1 N1 2.096(6) 3_666 ?
O1W H1WA 0.8750 . ?
O1W H1WB 0.8729 . ?
O1 C1 1.271(9) . ?
O2 C1 1.238(9) . ?
O4 N2 1.242(9) . ?
O3 N2 1.225(9) . ?
N1 C2 1.340(10) . ?
N1 C6 1.339(10) . ?
C1 C2 1.521(10) . ?
C2 C3 1.373(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(11) . ?
C5 N2 1.469(10) . ?
C5 C6 1.393(11) . ?
C6 H6 0.9500 . ?

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
O1W Ni1 O1W 180.0(2) . 3_666 ?
O1W Ni1 N1 86.8(2) . . ?
O1W Ni1 N1 93.2(2) . 3_666 ?
O1W Ni1 N1 93.2(2) 3_666 . ?
O1W Ni1 N1 86.8(2) 3_666 3_666 ?
O1 Ni1 O1W 90.9(2) . 3_666 ?
O1 Ni1 O1W 89.1(2) . . ?
O1 Ni1 O1W 89.1(2) 3_666 3_666 ?
O1 Ni1 O1W 90.9(2) 3_666 . ?
O1 Ni1 O1 180.0(4) . 3_666 ?
O1 Ni1 N1 80.4(2) 3_666 3_666 ?
O1 Ni1 N1 80.4(2) . . ?
O1 Ni1 N1 99.6(2) 3_666 . ?
O1 Ni1 N1 99.6(2) . 3_666 ?
N1 Ni1 N1 180.0 . 3_666 ?
Ni1 O1W H1WA 109.9 . . ?
Ni1 O1W H1WB 102.0 . . ?
H1WA O1W H1WB 103.8 . . ?
C1 O1 Ni1 115.8(5) . . ?
C2 N1 Ni1 111.4(5) . . ?
C6 N1 Ni1 129.4(5) . . ?
C6 N1 C2 119.2(6) . . ?
O1 C1 C2 116.0(7) . . ?
O2 C1 O1 126.8(7) . . ?
O2 C1 C2 117.2(7) . . ?
N1 C2 C1 116.5(7) . . ?
N1 C2 C3 122.5(7) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(8) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.7(7) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 N2 119.1(7) . . ?
C4 C5 C6 122.2(7) . . ?
C6 C5 N2 118.7(7) . . ?
O4 N2 C5 117.7(7) . . ?
O3 N2 O4 124.2(7) . . ?
O3 N2 C5 118.1(7) . . ?
N1 C6 C5 119.5(7) . . ?
N1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?

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
Ni1 O1 C1 O2 176.4(6) . . . . ?
Ni1 O1 C1 C2 0.0(8) . . . . ?
Ni1 N1 C2 C1 -1.7(8) . . . . ?
Ni1 N1 C2 C3 178.1(6) . . . . ?
Ni1 N1 C6 C5 -178.7(6) . . . . ?
O1 C1 C2 N1 1.2(10) . . . . ?
O1 C1 C2 C3 -178.6(7) . . . . ?
O2 C1 C2 N1 -175.6(7) . . . . ?
O2 C1 C2 C3 4.5(11) . . . . ?
N1 C2 C3 C4 1.6(13) . . . . ?
C1 C2 C3 C4 -178.6(7) . . . . ?
C2 N1 C6 C5 2.7(11) . . . . ?
C2 C3 C4 C5 0.1(12) . . . . ?
C3 C4 C5 N2 -179.5(7) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 N2 O4 -179.5(7) . . . . ?
C4 C5 N2 O3 3.0(11) . . . . ?
C4 C5 C6 N1 -1.1(12) . . . . ?
N2 C5 C6 N1 178.1(7) . . . . ?
C6 N1 C2 C1 177.1(7) . . . . ?
C6 N1 C2 C3 -3.0(12) . . . . ?
C6 C5 N2 O4 1.3(11) . . . . ?
C6 C5 N2 O3 -176.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT973_mo_aml292_r_0m      
;
PROBLEM: Check Calcd Positive Resid. Density on       Ni1       1.97 eA-3  
RESPONSE: No sensible chemical species could be modelled in the remaining 
electron density
;
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2295419'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 Cu N4 O8'
_chemical_formula_sum            'C12 H6 Cu N4 O8'
_chemical_formula_weight         397.75
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.4800(8)
_cell_length_b                   10.0354(12)
_cell_length_c                   10.6890(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.370(4)
_cell_angle_gamma                90
_cell_volume                     666.92(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.840
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1208
_reflns_number_total             1372
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.0508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.000000 0.500000 0.500000 0.02736(15) Uani 1 2 d S . P . .
O1 O -0.1945(2) 0.55504(15) 0.59828(12) 0.0327(3) Uani 1 1 d . . . . .
O2 O -0.2250(2) 0.55968(17) 0.80101(13) 0.0386(4) Uani 1 1 d . . . . .
O4 O 0.7348(3) 0.23500(15) 0.75055(16) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.1766(2) 0.43566(15) 0.66908(14) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.6694(3) 0.26196(16) 0.84393(17) 0.0338(4) Uani 1 1 d . . . . .
O3 O 0.7640(3) 0.23163(18) 0.95593(15) 0.0554(5) Uani 1 1 d . . . . .
C2 C 0.0855(3) 0.45985(19) 0.76534(18) 0.0247(4) Uani 1 1 d . . . . .
C1 C -0.1311(3) 0.53154(19) 0.72073(19) 0.0273(4) Uani 1 1 d . . . . .
C5 C 0.4663(3) 0.33372(17) 0.82026(17) 0.0264(4) Uani 1 1 d . . . . .
C6 C 0.3660(3) 0.37464(17) 0.69457(18) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.430401 0.359679 0.628287 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3792(3) 0.35905(19) 0.92116(18) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.449716 0.333613 1.006123 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1832(3) 0.42360(19) 0.89185(18) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.118187 0.442248 0.957138 0.037 Uiso 1 1 calc R U . . .


_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
Cu1 O1 1.9348(13) . ?
Cu1 O1 1.9348(13) 3_566 ?
Cu1 N1 1.9562(14) . ?
Cu1 N1 1.9562(14) 3_566 ?
O1 C1 1.278(2) . ?
O2 C1 1.217(2) . ?
O4 N2 1.220(2) . ?
N1 C2 1.345(2) . ?
N1 C6 1.330(2) . ?
N2 O3 1.220(2) . ?
N2 C5 1.458(2) . ?
C2 C1 1.529(3) . ?
C2 C3 1.371(3) . ?
C5 C6 1.380(2) . ?
C5 C4 1.375(3) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(3) . ?
C3 H3 0.9300 . ?

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
O1 Cu1 O1 180.0 . 3_566 ?
O1 Cu1 N1 83.88(6) 3_566 3_566 ?
O1 Cu1 N1 83.88(6) . . ?
O1 Cu1 N1 96.12(6) . 3_566 ?
O1 Cu1 N1 96.12(6) 3_566 . ?
N1 Cu1 N1 180.0 . 3_566 ?
C1 O1 Cu1 115.63(12) . . ?
C2 N1 Cu1 112.26(12) . . ?
C6 N1 Cu1 127.38(12) . . ?
C6 N1 C2 120.35(15) . . ?
O4 N2 C5 118.19(16) . . ?
O3 N2 O4 123.58(18) . . ?
O3 N2 C5 118.23(17) . . ?
N1 C2 C1 114.11(15) . . ?
N1 C2 C3 121.79(17) . . ?
C3 C2 C1 124.09(16) . . ?
O1 C1 C2 114.09(16) . . ?
O2 C1 O1 126.78(18) . . ?
O2 C1 C2 119.14(17) . . ?
C6 C5 N2 118.04(16) . . ?
C4 C5 N2 120.35(16) . . ?
C4 C5 C6 121.61(17) . . ?
N1 C6 C5 119.39(16) . . ?
N1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.62(16) . . ?
C3 C4 H4 121.2 . . ?
C2 C3 C4 119.19(17) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 178.56(17) . . . . ?
Cu1 O1 C1 C2 -1.8(2) . . . . ?
Cu1 N1 C2 C1 -0.27(19) . . . . ?
Cu1 N1 C2 C3 -179.59(15) . . . . ?
Cu1 N1 C6 C5 -178.79(13) . . . . ?
O4 N2 C5 C6 -4.0(3) . . . . ?
O4 N2 C5 C4 175.93(18) . . . . ?
N1 C2 C1 O1 1.4(2) . . . . ?
N1 C2 C1 O2 -178.95(18) . . . . ?
N1 C2 C3 C4 -0.8(3) . . . . ?
N2 C5 C6 N1 177.38(16) . . . . ?
N2 C5 C4 C3 -177.95(17) . . . . ?
O3 N2 C5 C6 176.30(18) . . . . ?
O3 N2 C5 C4 -3.7(3) . . . . ?
C2 N1 C6 C5 1.4(3) . . . . ?
C1 C2 C3 C4 179.97(18) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C6 N1 C2 C1 179.56(17) . . . . ?
C6 N1 C2 C3 0.2(3) . . . . ?
C6 C5 C4 C3 2.0(3) . . . . ?
C4 C5 C6 N1 -2.6(3) . . . . ?
C3 C2 C1 O1 -179.33(18) . . . . ?
C3 C2 C1 O2 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2295418'
loop_
_audit_author_name
_audit_author_address
'Amalia Garcia Garcia'
;University of Granada
Spain
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 Cd N4 O8'
_chemical_formula_sum            'C12 H6 Cd N4 O8'
_chemical_formula_weight         446.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5242(9)
_cell_length_b                   5.4425(4)
_cell_length_c                   12.4602(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.135(3)
_cell_angle_gamma                90
_cell_volume                     682.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      3.42
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0962 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2418
_reflns_number_total             2780
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C6B(H6B), C3B(H3B), C6A(H6A), C4B(H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.77623(5) 0.25600(15) 0.48890(4) 0.02863(16) Uani 1 1 d . . . . .
N2A N 0.3948(10) 0.164(2) 0.0518(9) 0.039(3) Uani 1 1 d . . . . .
N1B N 1.0859(6) 0.8869(12) 0.3384(6) 0.0277(16) Uani 1 1 d . . . . .
O2B O 1.0326(6) 0.5249(10) 0.4677(6) 0.0379(17) Uani 1 1 d . . . . .
C1A C 0.6311(6) -0.238(3) 0.4848(6) 0.0271(15) Uani 1 1 d . . . . .
C2B C 0.9638(7) 0.789(2) 0.3102(7) 0.027(2) Uani 1 1 d . . . . .
N1A N 0.6140(7) 0.0685(12) 0.3395(6) 0.0274(17) Uani 1 1 d . . . . .
C3A C 0.4575(7) -0.258(3) 0.2961(7) 0.0324(18) Uani 1 1 d . . . . .
H3A H 0.424814 -0.402024 0.318647 0.039 Uiso 1 1 calc R U . . .
O2A O 0.6184(6) -0.4592(11) 0.5016(6) 0.0351(16) Uani 1 1 d . . . . .
C4A C 0.3993(8) -0.1632(14) 0.1905(8) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.327236 -0.240279 0.140112 0.042 Uiso 1 1 calc R U . . .
C1B C 0.9385(8) 0.5933(14) 0.3866(8) 0.029(2) Uani 1 1 d . . . . .
C5B C 1.0169(9) 1.1503(15) 0.1826(8) 0.0285(19) Uani 1 1 d . . . . .
C6B C 1.1123(8) 1.0632(15) 0.2750(7) 0.030(2) Uani 1 1 d . . . . .
H6B H 1.197503 1.129431 0.293583 0.036 Uiso 1 1 calc R U . . .
O1B O 0.8219(6) 0.5112(11) 0.3618(6) 0.0402(17) Uani 1 1 d . . . . .
C3B C 0.8633(9) 0.8740(16) 0.2170(7) 0.034(2) Uani 1 1 d . . . . .
H3B H 0.778956 0.804259 0.198986 0.041 Uiso 1 1 calc R U . . .
N2B N 1.0509(9) 1.3502(14) 0.1166(7) 0.042(2) Uani 1 1 d . . . . .
C5A C 0.4522(8) 0.0512(16) 0.1622(7) 0.030(2) Uani 1 1 d . . . . .
O4B O 1.1695(8) 1.3975(15) 0.1338(7) 0.069(3) Uani 1 1 d . . . . .
O1A O 0.6954(6) -0.0859(11) 0.5553(6) 0.0346(15) Uani 1 1 d . . . . .
O3B O 0.9620(8) 1.4557(15) 0.0477(7) 0.065(2) Uani 1 1 d . . . . .
C2A C 0.5646(8) -0.1392(14) 0.3680(8) 0.030(2) Uani 1 1 d . . . . .
C6A C 0.5594(8) 0.1640(15) 0.2367(7) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.594236 0.307015 0.215737 0.038 Uiso 1 1 calc R U . . .
C4B C 0.8890(9) 1.0596(16) 0.1522(8) 0.038(2) Uani 1 1 d . . . . .
H4B H 0.823412 1.121418 0.090718 0.046 Uiso 1 1 calc R U . . .
O4A O 0.3208(8) 0.0308(15) -0.0210(6) 0.066(3) Uani 1 1 d . . . . .
O3A O 0.4211(10) 0.3755(19) 0.0365(9) 0.055(3) Uani 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
Cd1 N1B 2.325(7) 2_746 ?
Cd1 O2B 2.298(6) 2_746 ?
Cd1 N1A 2.356(6) . ?
Cd1 O2A 2.311(6) 1_565 ?
Cd1 O1B 2.261(7) . ?
Cd1 O1A 2.299(6) . ?
N2A C5A 1.464(13) . ?
N2A O4A 1.240(13) . ?
N2A O3A 1.213(10) . ?
N1B C2B 1.338(10) . ?
N1B C6B 1.323(11) . ?
O2B C1B 1.245(10) . ?
C1A O2A 1.236(15) . ?
C1A O1A 1.250(13) . ?
C1A C2A 1.515(12) . ?
C2B C1B 1.505(13) . ?
C2B C3B 1.399(11) . ?
N1A C2A 1.335(11) . ?
N1A C6A 1.344(11) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.379(12) . ?
C3A C2A 1.378(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.382(12) . ?
C1B O1B 1.256(10) . ?
C5B C6B 1.371(11) . ?
C5B N2B 1.470(11) . ?
C5B C4B 1.377(12) . ?
C6B H6B 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.369(13) . ?
N2B O4B 1.230(10) . ?
N2B O3B 1.212(10) . ?
C5A C6A 1.376(11) . ?
C6A H6A 0.9300 . ?
C4B H4B 0.9300 . ?

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
N1B Cd1 N1A 166.8(3) 2_746 . ?
O2B Cd1 N1B 71.7(2) 2_746 2_746 ?
O2B Cd1 N1A 109.2(2) 2_746 . ?
O2B Cd1 O2A 161.4(2) 2_746 1_565 ?
O2B Cd1 O1A 82.2(2) 2_746 . ?
O2A Cd1 N1B 89.8(2) 1_565 2_746 ?
O2A Cd1 N1A 88.7(2) 1_565 . ?
O1B Cd1 N1B 104.9(2) . 2_746 ?
O1B Cd1 O2B 98.6(2) . 2_746 ?
O1B Cd1 N1A 88.1(2) . . ?
O1B Cd1 O2A 86.6(2) . 1_565 ?
O1B Cd1 O1A 157.9(2) . . ?
O1A Cd1 N1B 96.4(2) . 2_746 ?
O1A Cd1 N1A 71.0(2) . . ?
O1A Cd1 O2A 99.7(2) . 1_565 ?
O4A N2A C5A 116.1(11) . . ?
O3A N2A C5A 119.7(11) . . ?
O3A N2A O4A 124.2(13) . . ?
C2B N1B Cd1 114.2(6) . 2_756 ?
C6B N1B Cd1 126.2(5) . 2_756 ?
C6B N1B C2B 119.1(7) . . ?
C1B O2B Cd1 117.4(5) . 2_756 ?
O2A C1A O1A 126.0(8) . . ?
O2A C1A C2A 117.8(9) . . ?
O1A C1A C2A 116.2(12) . . ?
N1B C2B C1B 116.8(7) . . ?
N1B C2B C3B 121.3(9) . . ?
C3B C2B C1B 121.8(8) . . ?
C2A N1A Cd1 113.8(6) . . ?
C2A N1A C6A 119.4(7) . . ?
C6A N1A Cd1 126.3(5) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(11) . . ?
C1A O2A Cd1 121.7(5) . 1_545 ?
C3A C4A H4A 121.3 . . ?
C3A C4A C5A 117.5(8) . . ?
C5A C4A H4A 121.3 . . ?
O2B C1B C2B 118.6(7) . . ?
O2B C1B O1B 125.4(8) . . ?
O1B C1B C2B 116.1(7) . . ?
C6B C5B N2B 119.1(8) . . ?
C6B C5B C4B 121.5(9) . . ?
C4B C5B N2B 119.4(8) . . ?
N1B C6B C5B 121.4(8) . . ?
N1B C6B H6B 119.3 . . ?
C5B C6B H6B 119.3 . . ?
C1B O1B Cd1 116.1(6) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0(9) . . ?
C4B C3B H3B 120.0 . . ?
O4B N2B C5B 117.3(8) . . ?
O3B N2B C5B 118.8(8) . . ?
O3B N2B O4B 123.8(9) . . ?
C4A C5A N2A 120.5(8) . . ?
C6A C5A N2A 118.4(9) . . ?
C6A C5A C4A 121.1(8) . . ?
C1A O1A Cd1 117.6(7) . . ?
N1A C2A C1A 116.8(8) . . ?
N1A C2A C3A 122.2(9) . . ?
C3A C2A C1A 121.0(9) . . ?
N1A C6A C5A 120.3(8) . . ?
N1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C5B C4B H4B 121.7 . . ?
C3B C4B C5B 116.7(8) . . ?
C3B C4B H4B 121.7 . . ?

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
Cd1 N1B C2B C1B -6.1(11) 2_756 . . . ?
Cd1 N1B C2B C3B 171.0(7) 2_756 . . . ?
Cd1 N1B C6B C5B -170.4(7) 2_756 . . . ?
Cd1 O2B C1B C2B 11.4(11) 2_756 . . . ?
Cd1 O2B C1B O1B -169.0(7) 2_756 . . . ?
Cd1 N1A C2A C1A -7.6(10) . . . . ?
Cd1 N1A C2A C3A 171.8(7) . . . . ?
Cd1 N1A C6A C5A -170.7(6) . . . . ?
N2A C5A C6A N1A 179.1(9) . . . . ?
N1B C2B C1B O2B -3.4(13) . . . . ?
N1B C2B C1B O1B 176.9(8) . . . . ?
N1B C2B C3B C4B 0.3(15) . . . . ?
O2B C1B O1B Cd1 8.5(12) . . . . ?
C2B N1B C6B C5B 1.1(14) . . . . ?
C2B C1B O1B Cd1 -171.9(6) . . . . ?
C2B C3B C4B C5B 1.3(14) . . . . ?
C3A C4A C5A N2A -179.5(9) . . . . ?
C3A C4A C5A C6A 0.4(14) . . . . ?
O2A C1A O1A Cd1 154.5(6) . . . . ?
O2A C1A C2A N1A -157.5(8) . . . . ?
O2A C1A C2A C3A 23.1(12) . . . . ?
C4A C3A C2A C1A 179.9(9) . . . . ?
C4A C3A C2A N1A 0.6(15) . . . . ?
C4A C5A C6A N1A -0.8(14) . . . . ?
C1B C2B C3B C4B 177.3(9) . . . . ?
C6B N1B C2B C1B -178.7(8) . . . . ?
C6B N1B C2B C3B -1.6(14) . . . . ?
C6B C5B N2B O4B 14.0(12) . . . . ?
C6B C5B N2B O3B -167.1(10) . . . . ?
C6B C5B C4B C3B -1.8(15) . . . . ?
C3B C2B C1B O2B 179.5(9) . . . . ?
C3B C2B C1B O1B -0.2(14) . . . . ?
N2B C5B C6B N1B 178.6(8) . . . . ?
N2B C5B C4B C3B -179.9(8) . . . . ?
O1A C1A O2A Cd1 -84.3(10) . . . 1_545 ?
O1A C1A C2A N1A 21.9(11) . . . . ?
O1A C1A C2A C3A -157.5(8) . . . . ?
C2A C1A O2A Cd1 95.0(7) . . . 1_545 ?
C2A C1A O1A Cd1 -24.8(9) . . . . ?
C2A N1A C6A C5A 1.1(13) . . . . ?
C2A C3A C4A C5A -0.3(14) . . . . ?
C6A N1A C2A C1A 179.6(8) . . . . ?
C6A N1A C2A C3A -1.0(14) . . . . ?
C4B C5B C6B N1B 0.6(15) . . . . ?
C4B C5B N2B O4B -167.9(10) . . . . ?
C4B C5B N2B O3B 11.0(13) . . . . ?
O4A N2A C5A C4A -16.4(15) . . . . ?
O4A N2A C5A C6A 163.7(10) . . . . ?
O3A N2A C5A C4A 163.6(12) . . . . ?
O3A N2A C5A C6A -16.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
