# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_9421
_database_code_depnum_ccdc_archive 'CCDC 2517002'
loop_
_audit_author_name
_audit_author_address
'Yuqi Zhang'
;Henan University
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C7 H6 Fe0.5 N5)'
_chemical_formula_sum            'C14 H12 Fe N10'
_chemical_formula_weight         376.19
_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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.4991(14)
_cell_length_b                   7.4621(16)
_cell_length_c                   9.0329(18)
_cell_angle_alpha                106.411(19)
_cell_angle_beta                 94.875(18)
_cell_angle_gamma                96.013(18)
_cell_volume                     414.88(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    453
_cell_measurement_temperature    117.3(2)
_cell_measurement_theta_max      21.7120
_cell_measurement_theta_min      3.9870
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2788
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.3(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.5188
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   28.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727  -99.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508 -178.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   -5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  -57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  178.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  -77.0000 -180.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0888343000
_diffrn_orient_matrix_UB_12      -0.0656847000
_diffrn_orient_matrix_UB_13      -0.0374924000
_diffrn_orient_matrix_UB_21      0.0550475000
_diffrn_orient_matrix_UB_22      -0.0751043000
_diffrn_orient_matrix_UB_23      0.0067237000
_diffrn_orient_matrix_UB_31      -0.0357033000
_diffrn_orient_matrix_UB_32      0.0063865000
_diffrn_orient_matrix_UB_33      0.0730963000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1018
_reflns_number_total             1564
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 0.5000 0.5000 0.0247(4) Uani 1 2 d S . .
N2 N 0.5111(7) 0.3210(6) 0.1153(5) 0.0258(11) Uani 1 1 d . . .
N3 N 0.8083(7) 0.7220(7) 0.5698(5) 0.0293(12) Uani 1 1 d . . .
N4 N 0.6711(7) 1.0263(6) 0.6606(5) 0.0287(12) Uani 1 1 d . . .
N1 N 0.7871(7) 0.3779(6) 0.2889(5) 0.0232(11) Uani 1 1 d . . .
C6 C 0.7506(8) 0.8697(8) 0.6097(6) 0.0210(13) Uani 1 1 d . . .
C2 C 0.8229(9) 0.2448(8) 0.1556(6) 0.0246(13) Uani 1 1 d . . .
H2 H 0.9453 0.1856 0.1421 0.030 Uiso 1 1 calc R . .
C7 C 0.7551(8) 1.1779(8) 0.6278(6) 0.0230(13) Uani 1 1 d . . .
C4 C 0.3157(9) 0.3411(8) 0.0466(7) 0.0311(15) Uani 1 1 d . . .
H4 H 0.2333 0.4218 0.1100 0.037 Uiso 1 1 calc R . .
N5 N 0.8176(7) 1.3186(6) 0.6095(6) 0.0292(12) Uani 1 1 d . . .
C3 C 0.6542(8) 0.2123(8) 0.0468(7) 0.0294(14) Uani 1 1 d . . .
H3 H 0.6387 0.1304 -0.0564 0.035 Uiso 1 1 calc R . .
C1 C 0.6004(9) 0.4207(8) 0.2616(6) 0.0272(14) Uani 1 1 d . . .
H1 H 0.5356 0.5093 0.3340 0.033 Uiso 1 1 calc R . .
C5 C 0.2375(9) 0.2555(9) -0.1007(7) 0.0368(16) Uani 1 1 d . . .
H5A H 0.3152 0.1737 -0.1678 0.044 Uiso 1 1 calc R . .
H5B H 0.1039 0.2762 -0.1387 0.044 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0293(7) 0.0198(7) 0.0235(7) 0.0049(5) 0.0008(5) 0.0024(5)
N2 0.022(3) 0.032(3) 0.020(3) 0.003(2) 0.003(2) -0.001(2)
N3 0.032(3) 0.032(3) 0.023(3) 0.007(2) 0.005(2) 0.003(2)
N4 0.039(3) 0.021(3) 0.025(3) 0.001(2) 0.015(2) 0.003(2)
N1 0.021(3) 0.025(3) 0.021(3) 0.004(2) 0.001(2) 0.000(2)
C6 0.023(3) 0.030(3) 0.007(3) 0.004(3) 0.001(2) -0.005(3)
C2 0.026(3) 0.025(3) 0.015(3) -0.006(3) 0.004(3) 0.002(3)
C7 0.020(3) 0.026(3) 0.019(3) 0.001(3) 0.003(2) 0.002(3)
C4 0.027(3) 0.024(3) 0.039(4) 0.006(3) 0.004(3) 0.000(3)
N5 0.036(3) 0.023(3) 0.028(3) 0.004(2) 0.008(2) 0.006(2)
C3 0.031(3) 0.033(4) 0.017(3) 0.000(3) -0.001(3) -0.004(3)
C1 0.033(4) 0.030(3) 0.016(3) 0.006(3) 0.003(3) -0.003(3)
C5 0.039(4) 0.041(4) 0.031(4) 0.012(3) 0.001(3) 0.007(3)

_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
Fe1 N3 2.161(5) 2_766 ?
Fe1 N3 2.161(5) . ?
Fe1 N1 2.165(5) 2_766 ?
Fe1 N1 2.165(5) . ?
Fe1 N5 2.199(4) 1_545 ?
Fe1 N5 2.199(4) 2_776 ?
N2 C4 1.407(6) . ?
N2 C3 1.370(7) . ?
N2 C1 1.364(7) . ?
N3 C6 1.171(7) . ?
N4 C6 1.306(7) . ?
N4 C7 1.324(6) . ?
N1 C2 1.382(7) . ?
N1 C1 1.308(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C7 N5 1.146(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.331(8) . ?
N5 Fe1 2.199(4) 1_565 ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C5 H5A 0.9500 . ?
C5 H5B 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
N3 Fe1 N3 180.000(1) . 2_766 ?
N3 Fe1 N1 90.74(18) . 2_766 ?
N3 Fe1 N1 89.26(18) 2_766 2_766 ?
N3 Fe1 N1 89.26(18) . . ?
N3 Fe1 N1 90.74(18) 2_766 . ?
N3 Fe1 N5 92.02(16) . 1_545 ?
N3 Fe1 N5 87.98(16) 2_766 1_545 ?
N3 Fe1 N5 92.02(16) 2_766 2_776 ?
N3 Fe1 N5 87.98(16) . 2_776 ?
N1 Fe1 N1 180.000(1) . 2_766 ?
N1 Fe1 N5 91.54(16) 2_766 1_545 ?
N1 Fe1 N5 88.46(16) . 1_545 ?
N1 Fe1 N5 88.46(16) 2_766 2_776 ?
N1 Fe1 N5 91.54(16) . 2_776 ?
N5 Fe1 N5 180.000(1) 2_776 1_545 ?
C3 N2 C4 127.6(5) . . ?
C1 N2 C4 125.3(5) . . ?
C1 N2 C3 107.0(5) . . ?
C6 N3 Fe1 163.3(4) . . ?
C6 N4 C7 118.1(5) . . ?
C2 N1 Fe1 127.2(4) . . ?
C1 N1 Fe1 126.2(4) . . ?
C1 N1 C2 106.6(5) . . ?
N3 C6 N4 174.1(6) . . ?
N1 C2 H2 125.5 . . ?
C3 C2 N1 108.9(5) . . ?
C3 C2 H2 125.5 . . ?
N5 C7 N4 173.6(6) . . ?
N2 C4 H4 117.5 . . ?
C5 C4 N2 124.9(6) . . ?
C5 C4 H4 117.5 . . ?
C7 N5 Fe1 155.0(4) . 1_565 ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(5) . . ?
C2 C3 H3 126.7 . . ?
N2 C1 H1 124.6 . . ?
N1 C1 N2 110.9(6) . . ?
N1 C1 H1 124.6 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

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
Fe1 N3 C6 N4 -154(5) . . . . ?
Fe1 N1 C2 C3 -176.9(3) . . . . ?
Fe1 N1 C1 N2 178.2(3) . . . . ?
N3 Fe1 N3 C6 98(100) 2_766 . . . ?
N3 Fe1 N1 C2 163.9(4) . . . . ?
N3 Fe1 N1 C2 -16.1(4) 2_766 . . . ?
N3 Fe1 N1 C1 -13.9(4) . . . . ?
N3 Fe1 N1 C1 166.1(4) 2_766 . . . ?
N4 C7 N5 Fe1 -178(4) . . . 1_565 ?
N1 Fe1 N3 C6 -124.5(14) . . . . ?
N1 Fe1 N3 C6 55.5(14) 2_766 . . . ?
N1 Fe1 N1 C2 -123(100) 2_766 . . . ?
N1 Fe1 N1 C1 59(100) 2_766 . . . ?
N1 C2 C3 N2 -2.1(5) . . . . ?
C6 N4 C7 N5 -167(5) . . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
C7 N4 C6 N3 -177(6) . . . . ?
C4 N2 C3 C2 177.1(4) . . . . ?
C4 N2 C1 N1 -176.5(4) . . . . ?
N5 Fe1 N3 C6 147.1(14) 1_545 . . . ?
N5 Fe1 N3 C6 -32.9(14) 2_776 . . . ?
N5 Fe1 N1 C2 76.0(4) 2_776 . . . ?
N5 Fe1 N1 C2 -104.0(4) 1_545 . . . ?
N5 Fe1 N1 C1 78.1(4) 1_545 . . . ?
N5 Fe1 N1 C1 -101.9(4) 2_776 . . . ?
C3 N2 C4 C5 -0.4(8) . . . . ?
C3 N2 C1 N1 -1.3(5) . . . . ?
C1 N2 C4 C5 173.8(5) . . . . ?
C1 N2 C3 C2 2.0(5) . . . . ?
C1 N1 C2 C3 1.3(5) . . . . ?
####################################################################### 
# 
# 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_exp_9254
_database_code_depnum_ccdc_archive 'CCDC 2517005'
loop_
_audit_author_name
_audit_author_address
'Yuqi Zhang'
;Henan University
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C7 H6 Cu0.5 N5)'
_chemical_formula_sum            'C14 H12 Cu N10'
_chemical_formula_weight         383.88
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.5205(16)
_cell_length_b                   7.4284(17)
_cell_length_c                   8.7894(19)
_cell_angle_alpha                105.140(19)
_cell_angle_beta                 96.923(19)
_cell_angle_gamma                95.675(19)
_cell_volume                     404.16(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    953
_cell_measurement_temperature    118.2(4)
_cell_measurement_theta_max      26.4380
_cell_measurement_theta_min      3.6950
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2670
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.21
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.5696
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   11.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070   77.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070   77.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000   60.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0882525000
_diffrn_orient_matrix_UB_12      0.0408394000
_diffrn_orient_matrix_UB_13      0.0588531000
_diffrn_orient_matrix_UB_21      0.0426969000
_diffrn_orient_matrix_UB_22      0.0452127000
_diffrn_orient_matrix_UB_23      -0.0531171000
_diffrn_orient_matrix_UB_31      -0.0510584000
_diffrn_orient_matrix_UB_32      0.0791261000
_diffrn_orient_matrix_UB_33      0.0295388000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1352
_reflns_number_total             1535
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.0166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.0158(2) Uani 1 2 d S . .
N4 N 0.3013(5) 0.8807(4) 0.2987(3) 0.0162(7) Uani 1 1 d . . .
C3 C 0.1099(6) 0.9183(4) 0.2660(4) 0.0158(8) Uani 1 1 d . . .
H3 H 0.0436 1.0047 0.3374 0.019 Uiso 1 1 calc R . .
N2 N 0.8285(5) 0.5045(4) 0.3409(3) 0.0217(7) Uani 1 1 d . . .
C1 C 0.7377(6) 0.6503(5) 0.4025(3) 0.0148(8) Uani 1 1 d . . .
C6 C -0.1783(6) 0.8357(5) 0.0435(4) 0.0211(8) Uani 1 1 d . . .
H6 H -0.2600 0.9158 0.1061 0.025 Uiso 1 1 calc R . .
N5 N 0.0209(5) 0.8172(4) 0.1170(3) 0.0147(6) Uani 1 1 d . . .
C5 C 0.1660(6) 0.7113(5) 0.0509(4) 0.0172(8) Uani 1 1 d . . .
H5 H 0.1495 0.6283 -0.0536 0.021 Uiso 1 1 calc R . .
C2 C 0.7704(5) 0.3379(5) 0.3606(4) 0.0163(8) Uani 1 1 d . . .
C7 C -0.2573(6) 0.7501(5) -0.1044(4) 0.0246(9) Uani 1 1 d . . .
H7A H -0.1797 0.6690 -0.1703 0.030 Uiso 1 1 calc R . .
H7B H -0.3923 0.7688 -0.1463 0.030 Uiso 1 1 calc R . .
N3 N 0.7271(5) 0.1849(4) 0.3655(3) 0.0210(7) Uani 1 1 d . . .
N1 N 0.6695(5) 0.7876(4) 0.4490(3) 0.0211(7) Uani 1 1 d . . .
C4 C 0.3355(6) 0.7482(5) 0.1628(4) 0.0196(8) Uani 1 1 d . . .
H4 H 0.4598 0.6925 0.1511 0.023 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0172(4) 0.0118(3) 0.0169(3) 0.0011(2) -0.0003(3) 0.0054(3)
N4 0.0174(18) 0.0160(15) 0.0148(14) 0.0023(11) 0.0038(13) 0.0038(13)
C3 0.020(2) 0.0146(18) 0.0127(16) 0.0026(13) 0.0032(15) 0.0026(15)
N2 0.026(2) 0.0155(16) 0.0259(16) 0.0043(13) 0.0134(15) 0.0076(14)
C1 0.014(2) 0.021(2) 0.0107(16) 0.0074(14) -0.0009(14) 0.0041(16)
C6 0.021(2) 0.0180(19) 0.0255(19) 0.0080(15) 0.0033(17) 0.0020(17)
N5 0.0171(17) 0.0117(14) 0.0151(14) 0.0043(11) 0.0006(12) 0.0017(13)
C5 0.016(2) 0.0204(19) 0.0155(16) 0.0030(14) 0.0058(15) 0.0056(16)
C2 0.011(2) 0.026(2) 0.0102(16) -0.0002(14) 0.0017(14) 0.0082(16)
C7 0.024(2) 0.020(2) 0.029(2) 0.0084(16) -0.0020(18) 0.0022(17)
N3 0.025(2) 0.0172(17) 0.0205(15) 0.0037(12) 0.0027(14) 0.0048(14)
N1 0.022(2) 0.0185(16) 0.0221(15) 0.0049(13) 0.0007(14) 0.0041(15)
C4 0.022(2) 0.0198(19) 0.0173(17) 0.0022(14) 0.0084(16) 0.0053(17)

_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 N4 1.999(3) . ?
Cu1 N4 1.999(3) 2_676 ?
Cu1 N1 2.002(3) 2_676 ?
Cu1 N1 2.002(3) . ?
N4 C3 1.321(4) . ?
N4 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C3 N5 1.354(4) . ?
N2 C1 1.310(4) . ?
N2 C2 1.319(4) . ?
C1 N1 1.149(4) . ?
C6 H6 0.9500 . ?
C6 N5 1.415(5) . ?
C6 C7 1.305(4) . ?
N5 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.342(5) . ?
C2 N3 1.157(4) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
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
N4 Cu1 N4 180.000(1) 2_676 . ?
N4 Cu1 N1 90.17(12) 2_676 2_676 ?
N4 Cu1 N1 89.83(12) . 2_676 ?
N4 Cu1 N1 89.83(12) 2_676 . ?
N4 Cu1 N1 90.17(12) . . ?
N1 Cu1 N1 180.00(16) . 2_676 ?
C3 N4 Cu1 126.1(2) . . ?
C3 N4 C4 105.7(3) . . ?
C4 N4 Cu1 128.2(3) . . ?
N4 C3 H3 124.6 . . ?
N4 C3 N5 110.8(3) . . ?
N5 C3 H3 124.6 . . ?
C1 N2 C2 121.1(3) . . ?
N1 C1 N2 173.4(4) . . ?
N5 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C7 C6 N5 124.4(3) . . ?
C3 N5 C6 124.2(3) . . ?
C3 N5 C5 107.3(3) . . ?
C5 N5 C6 128.2(3) . . ?
N5 C5 H5 126.7 . . ?
C4 C5 N5 106.6(3) . . ?
C4 C5 H5 126.7 . . ?
N3 C2 N2 173.8(3) . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C1 N1 Cu1 168.6(3) . . ?
N4 C4 H4 125.2 . . ?
C5 C4 N4 109.6(3) . . ?
C5 C4 H4 125.2 . . ?

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
Cu1 N4 C3 N5 177.8(2) . . . . ?
Cu1 N4 C4 C5 -176.8(2) . . . . ?
N4 Cu1 N4 C3 23(100) 2_676 . . . ?
N4 Cu1 N4 C4 -160(100) 2_676 . . . ?
N4 Cu1 N1 C1 162.5(14) 2_676 . . . ?
N4 Cu1 N1 C1 -17.5(14) . . . . ?
N4 C3 N5 C6 -175.7(3) . . . . ?
N4 C3 N5 C5 -0.9(3) . . . . ?
C3 N4 C4 C5 0.9(4) . . . . ?
C3 N5 C5 C4 1.4(3) . . . . ?
N2 C1 N1 Cu1 108(3) . . . . ?
C1 N2 C2 N3 157(3) . . . . ?
C6 N5 C5 C4 175.9(3) . . . . ?
N5 C5 C4 N4 -1.5(4) . . . . ?
C2 N2 C1 N1 -175(3) . . . . ?
C7 C6 N5 C3 174.0(3) . . . . ?
C7 C6 N5 C5 0.4(5) . . . . ?
N1 Cu1 N4 C3 -18.3(3) 2_676 . . . ?
N1 Cu1 N4 C3 161.7(3) . . . . ?
N1 Cu1 N4 C4 -21.0(3) . . . . ?
N1 Cu1 N4 C4 159.0(3) 2_676 . . . ?
N1 Cu1 N1 C1 52(100) 2_676 . . . ?
C4 N4 C3 N5 0.0(3) . . . . ?
####################################################################### 
# 
# 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_exp_9424
_database_code_depnum_ccdc_archive 'CCDC 2517004'
loop_
_audit_author_name
_audit_author_address
'Yuqi Zhang'
;Henan University
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C3.5 H3 Co0.25 N2.5)'
_chemical_formula_sum            'C14 H12 Co N10'
_chemical_formula_weight         379.27
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1, -z+1/2'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 '-x, y, z'
12 'x, -y-1/2, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y, z-1/2'

_cell_length_a                   7.311(2)
_cell_length_b                   16.584(5)
_cell_length_c                   14.201(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1721.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    804
_cell_measurement_temperature    117.70(10)
_cell_measurement_theta_max      24.1180
_cell_measurement_theta_min      3.7650
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3699
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.70(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.7324
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   13.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -37.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   43.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -79.00  -28.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -77.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega  -79.00  -46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -37.0000 -120.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0293893000
_diffrn_orient_matrix_UB_12      0.0340798000
_diffrn_orient_matrix_UB_13      -0.0135368000
_diffrn_orient_matrix_UB_21      -0.0305343000
_diffrn_orient_matrix_UB_22      0.0234629000
_diffrn_orient_matrix_UB_23      0.0547638000
_diffrn_orient_matrix_UB_31      0.0261916000
_diffrn_orient_matrix_UB_32      -0.0109498000
_diffrn_orient_matrix_UB_33      0.0793182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                707
_reflns_number_total             902
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1272P)²+6.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2291
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.0289(6) Uani 1 4 d S . .
C3 C 0.0000 0.0733(5) 0.2881(6) 0.070(4) Uani 1 2 d S . .
H3 H 0.0000 0.0632 0.3539 0.084 Uiso 1 2 calc SR . .
N4 N 0.5000 -0.1363(4) 0.1054(4) 0.0378(16) Uani 1 2 d S . .
C2 C 0.0000 0.0173(5) 0.2186(6) 0.066(3) Uani 1 2 d S . .
H2 H 0.0000 -0.0394 0.2279 0.079 Uiso 1 2 calc SR . .
N2 N 0.0000 0.1469(3) 0.2454(4) 0.0406(17) Uani 1 2 d S . .
N1 N 0.0000 0.0554(4) 0.1325(4) 0.0401(16) Uani 1 2 d S . .
C6 C 0.3466(8) -0.1051(3) 0.0732(3) 0.0298(12) Uani 1 1 d . . .
N3 N 0.2070(7) -0.0810(3) 0.0485(3) 0.0392(12) Uani 1 1 d . . .
C1 C 0.0000 0.1327(4) 0.1517(5) 0.0360(18) Uani 1 2 d S . .
H1 H 0.0000 0.1738 0.1052 0.043 Uiso 1 2 calc SR . .
C4 C 0.0000 0.2250(4) 0.2877(5) 0.043(2) Uani 1 2 d S . .
H4 H 0.0000 0.2706 0.2472 0.051 Uiso 1 2 calc SR . .
C5 C 0.0000 0.2376(5) 0.3777(6) 0.055(3) Uani 1 2 d S . .
H5A H 0.0000 0.1934 0.4201 0.066 Uiso 1 2 calc SR . .
H5B H 0.0000 0.2912 0.4012 0.066 Uiso 1 2 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0358(10) 0.0284(8) 0.0225(8) 0.0007(4) 0.000 0.000
C3 0.161(11) 0.027(4) 0.022(4) 0.003(3) 0.000 0.000
N4 0.045(4) 0.034(3) 0.035(4) 0.013(3) 0.000 0.000
C2 0.136(11) 0.029(4) 0.031(5) 0.003(3) 0.000 0.000
N2 0.073(5) 0.026(3) 0.023(3) -0.003(2) 0.000 0.000
N1 0.065(5) 0.032(3) 0.022(3) 0.006(2) 0.000 0.000
C6 0.037(3) 0.029(2) 0.024(2) 0.0007(17) 0.002(2) -0.003(2)
N3 0.045(3) 0.034(2) 0.038(3) -0.0003(18) -0.001(2) -0.004(2)
C1 0.055(5) 0.029(4) 0.024(4) 0.000(3) 0.000 0.000
C4 0.069(6) 0.028(4) 0.030(4) 0.000(3) 0.000 0.000
C5 0.097(8) 0.035(4) 0.033(4) -0.002(3) 0.000 0.000

_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
Co1 N1 2.094(6) 9 ?
Co1 N1 2.094(6) . ?
Co1 N3 2.138(5) . ?
Co1 N3 2.138(5) 11 ?
Co1 N3 2.138(5) 3 ?
Co1 N3 2.138(5) 9 ?
C3 H3 0.9500 . ?
C3 C2 1.355(12) . ?
C3 N2 1.362(10) . ?
N4 C6 1.317(6) . ?
N4 C6 1.317(6) 11_655 ?
C2 H2 0.9500 . ?
C2 N1 1.376(10) . ?
N2 C1 1.351(9) . ?
N2 C4 1.427(9) . ?
N1 C1 1.310(9) . ?
C6 N3 1.150(7) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.295(11) . ?
C5 H5A 0.9500 . ?
C5 H5B 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
N1 Co1 N1 180.0(3) . 9 ?
N1 Co1 N3 89.20(17) . . ?
N1 Co1 N3 90.80(17) 9 11 ?
N1 Co1 N3 90.80(17) 9 . ?
N1 Co1 N3 89.20(17) . 11 ?
N1 Co1 N3 90.80(17) . 3 ?
N1 Co1 N3 89.20(17) 9 3 ?
N1 Co1 N3 90.80(17) . 9 ?
N1 Co1 N3 89.20(17) 9 9 ?
N3 Co1 N3 180.0(3) 3 11 ?
N3 Co1 N3 89.9(2) 9 11 ?
N3 Co1 N3 90.1(2) . 11 ?
N3 Co1 N3 90.1(2) 3 9 ?
N3 Co1 N3 89.9(2) 3 . ?
N3 Co1 N3 180.0(3) 9 . ?
C2 C3 H3 126.6 . . ?
C2 C3 N2 106.9(7) . . ?
N2 C3 H3 126.6 . . ?
C6 N4 C6 116.8(6) 11_655 . ?
C3 C2 H2 125.3 . . ?
C3 C2 N1 109.4(7) . . ?
N1 C2 H2 125.3 . . ?
C3 N2 C4 128.7(6) . . ?
C1 N2 C3 106.3(6) . . ?
C1 N2 C4 124.9(6) . . ?
C2 N1 Co1 126.7(5) . . ?
C1 N1 Co1 128.0(5) . . ?
C1 N1 C2 105.3(6) . . ?
N3 C6 N4 175.9(5) . . ?
C6 N3 Co1 160.8(4) . . ?
N2 C1 H1 124.0 . . ?
N1 C1 N2 112.1(6) . . ?
N1 C1 H1 124.0 . . ?
N2 C4 H4 117.9 . . ?
C5 C4 N2 124.2(7) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

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
Co1 N1 C1 N2 180.0 . . . . ?
C3 C2 N1 Co1 180.0 . . . . ?
C3 C2 N1 C1 0.0 . . . . ?
C3 N2 C1 N1 0.0 . . . . ?
C3 N2 C4 C5 0.000(2) . . . . ?
N4 C6 N3 Co1 147(8) . . . . ?
C2 C3 N2 C1 0.0 . . . . ?
C2 C3 N2 C4 180.0 . . . . ?
C2 N1 C1 N2 0.0 . . . . ?
N2 C3 C2 N1 0.0 . . . . ?
N1 Co1 N1 C2 0.00(16) 9 . . . ?
N1 Co1 N1 C1 180.00(16) 9 . . . ?
N1 Co1 N3 C6 -70.9(13) . . . . ?
N1 Co1 N3 C6 109.1(13) 9 . . . ?
C6 N4 C6 N3 -178(100) 11_655 . . . ?
N3 Co1 N1 C2 -134.93(12) 3 . . . ?
N3 Co1 N1 C2 134.93(12) 9 . . . ?
N3 Co1 N1 C2 45.07(12) 11 . . . ?
N3 Co1 N1 C2 -45.07(12) . . . . ?
N3 Co1 N1 C1 134.93(12) . . . . ?
N3 Co1 N1 C1 -134.93(12) 11 . . . ?
N3 Co1 N1 C1 -45.07(12) 9 . . . ?
N3 Co1 N1 C1 45.07(12) 3 . . . ?
N3 Co1 N3 C6 19.9(12) 3 . . . ?
N3 Co1 N3 C6 169(68) 9 . . . ?
N3 Co1 N3 C6 -160.1(12) 11 . . . ?
C1 N2 C4 C5 180.000(1) . . . . ?
C4 N2 C1 N1 180.0 . . . . ?
####################################################################### 
# 
# 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_exp_9423
_database_code_depnum_ccdc_archive 'CCDC 2517003'
loop_
_audit_author_name
_audit_author_address
'Yuqi Zhang'
;Henan University
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C7 H6 Mn0.5 N5)'
_chemical_formula_sum            'C14 H12 Mn N10'
_chemical_formula_weight         375.28
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.5511(7)
_cell_length_b                   7.5013(8)
_cell_length_c                   8.9897(8)
_cell_angle_alpha                104.611(8)
_cell_angle_beta                 94.881(8)
_cell_angle_gamma                95.641(8)
_cell_volume                     422.64(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    117.60(10)
_cell_measurement_theta_max      27.6830
_cell_measurement_theta_min      4.1330
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             191
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2734
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.5219
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000 -150.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0740603000
_diffrn_orient_matrix_UB_12      -0.0390110000
_diffrn_orient_matrix_UB_13      0.0397546000
_diffrn_orient_matrix_UB_21      -0.0577237000
_diffrn_orient_matrix_UB_22      -0.0479845000
_diffrn_orient_matrix_UB_23      -0.0717391000
_diffrn_orient_matrix_UB_31      0.0563586000
_diffrn_orient_matrix_UB_32      -0.0766410000
_diffrn_orient_matrix_UB_33      -0.0030387000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1402
_reflns_number_total             1618
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0228P)²+0.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 1.0000 1.0000 0.01945(19) Uani 1 2 d S . .
N2 N 0.0105(3) 0.8186(3) 0.6126(2) 0.0202(5) Uani 1 1 d . . .
N4 N 0.8312(3) 0.4764(3) 0.8380(3) 0.0293(6) Uani 1 1 d . . .
N3 N 0.6985(3) 0.7741(3) 0.9353(3) 0.0267(5) Uani 1 1 d . . .
C1 C 0.0974(4) 0.9152(4) 0.7558(3) 0.0216(6) Uani 1 1 d . . .
H1 H 0.0312 1.0015 0.8261 0.026 Uiso 1 1 calc R . .
N1 N 0.2853(3) 0.8746(3) 0.7858(2) 0.0210(5) Uani 1 1 d . . .
N5 N 0.6910(3) 0.1794(3) 0.8808(2) 0.0244(5) Uani 1 1 d . . .
C6 C 0.7545(3) 0.6312(4) 0.8934(3) 0.0191(6) Uani 1 1 d . . .
C7 C 0.7512(4) 0.3229(4) 0.8657(3) 0.0192(6) Uani 1 1 d . . .
C3 C 0.1539(4) 0.7102(4) 0.5464(3) 0.0256(6) Uani 1 1 d . . .
H3 H 0.1392 0.6281 0.4455 0.031 Uiso 1 1 calc R . .
C4 C -0.1869(4) 0.8384(4) 0.5446(3) 0.0266(6) Uani 1 1 d . . .
H4 H -0.2693 0.9170 0.6071 0.032 Uiso 1 1 calc R . .
C2 C 0.3186(4) 0.7442(4) 0.6535(3) 0.0239(6) Uani 1 1 d . . .
H2 H 0.4411 0.6867 0.6404 0.029 Uiso 1 1 calc R . .
C5 C -0.2628(4) 0.7561(4) 0.4024(3) 0.0328(7) Uani 1 1 d . . .
H5A H -0.1847 0.6765 0.3366 0.039 Uiso 1 1 calc R . .
H5B H -0.3963 0.7757 0.3645 0.039 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0215(3) 0.0138(3) 0.0230(3) 0.0046(2) 0.0019(2) 0.0027(2)
N2 0.0197(10) 0.0185(12) 0.0215(11) 0.0053(9) 0.0025(9) -0.0027(9)
N4 0.0365(13) 0.0168(13) 0.0377(14) 0.0065(11) 0.0205(11) 0.0056(11)
N3 0.0271(12) 0.0176(13) 0.0374(14) 0.0087(10) 0.0076(10) 0.0049(10)
C1 0.0227(13) 0.0191(14) 0.0228(14) 0.0057(11) 0.0048(11) -0.0008(11)
N1 0.0215(11) 0.0161(12) 0.0239(12) 0.0042(9) 0.0039(9) -0.0023(9)
N5 0.0266(11) 0.0199(13) 0.0281(13) 0.0065(10) 0.0074(10) 0.0052(10)
C6 0.0202(13) 0.0186(14) 0.0196(13) 0.0087(11) 0.0027(10) -0.0025(11)
C7 0.0194(13) 0.0188(15) 0.0188(13) 0.0020(11) 0.0046(10) 0.0051(11)
C3 0.0262(13) 0.0230(15) 0.0248(14) -0.0001(12) 0.0096(12) 0.0008(12)
C4 0.0241(13) 0.0260(16) 0.0323(16) 0.0124(13) 0.0020(12) 0.0040(12)
C2 0.0215(13) 0.0222(15) 0.0266(14) 0.0030(12) 0.0079(11) 0.0006(11)
C5 0.0309(15) 0.0350(18) 0.0308(16) 0.0095(13) -0.0037(12) 0.0006(13)

_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 N3 2.228(2) . ?
Mn1 N3 2.228(2) 2_677 ?
Mn1 N1 2.222(2) . ?
Mn1 N1 2.222(2) 2_677 ?
Mn1 N5 2.269(2) 2_667 ?
Mn1 N5 2.269(2) 1_565 ?
N2 C1 1.353(3) . ?
N2 C3 1.378(3) . ?
N2 C4 1.420(3) . ?
N4 C6 1.310(3) . ?
N4 C7 1.308(3) . ?
N3 C6 1.150(3) . ?
C1 H1 0.9500 . ?
C1 N1 1.319(3) . ?
N1 C2 1.385(3) . ?
N5 Mn1 2.269(2) 1_545 ?
N5 C7 1.154(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.342(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.302(3) . ?
C2 H2 0.9500 . ?
C5 H5A 0.9500 . ?
C5 H5B 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
N3 Mn1 N3 180.000(1) 2_677 . ?
N3 Mn1 N5 90.84(8) . 1_565 ?
N3 Mn1 N5 89.16(8) . 2_667 ?
N3 Mn1 N5 90.84(8) 2_677 2_667 ?
N3 Mn1 N5 89.16(8) 2_677 1_565 ?
N1 Mn1 N3 89.46(8) . 2_677 ?
N1 Mn1 N3 90.54(8) 2_677 2_677 ?
N1 Mn1 N3 90.54(8) . . ?
N1 Mn1 N3 89.46(8) 2_677 . ?
N1 Mn1 N1 180.000(1) . 2_677 ?
N1 Mn1 N5 92.10(8) 2_677 2_667 ?
N1 Mn1 N5 92.10(8) . 1_565 ?
N1 Mn1 N5 87.90(8) 2_677 1_565 ?
N1 Mn1 N5 87.90(8) . 2_667 ?
N5 Mn1 N5 180.00(9) 1_565 2_667 ?
C1 N2 C3 106.9(2) . . ?
C1 N2 C4 124.8(2) . . ?
C3 N2 C4 128.1(2) . . ?
C7 N4 C6 119.4(2) . . ?
C6 N3 Mn1 163.14(19) . . ?
N2 C1 H1 124.2 . . ?
N1 C1 N2 111.7(2) . . ?
N1 C1 H1 124.2 . . ?
C1 N1 Mn1 126.49(15) . . ?
C1 N1 C2 104.7(2) . . ?
C2 N1 Mn1 128.73(16) . . ?
C7 N5 Mn1 150.98(17) . 1_545 ?
N3 C6 N4 174.2(3) . . ?
N5 C7 N4 174.0(2) . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(2) . . ?
C2 C3 H3 127.0 . . ?
N2 C4 H4 117.7 . . ?
C5 C4 N2 124.5(2) . . ?
C5 C4 H4 117.7 . . ?
N1 C2 H2 124.7 . . ?
C3 C2 N1 110.7(2) . . ?
C3 C2 H2 124.7 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

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 N3 C6 N4 136(2) . . . . ?
Mn1 N1 C2 C3 -177.05(19) . . . . ?
Mn1 N5 C7 N4 176(2) 1_545 . . . ?
N2 C1 N1 Mn1 177.76(16) . . . . ?
N2 C1 N1 C2 -0.2(3) . . . . ?
N2 C3 C2 N1 -1.1(3) . . . . ?
N3 Mn1 N3 C6 131(100) 2_677 . . . ?
N3 Mn1 N1 C1 -14.4(2) 2_677 . . . ?
N3 Mn1 N1 C1 165.6(2) . . . . ?
N3 Mn1 N1 C2 163.0(2) 2_677 . . . ?
N3 Mn1 N1 C2 -17.0(2) . . . . ?
C1 N2 C3 C2 1.0(3) . . . . ?
C1 N2 C4 C5 174.2(3) . . . . ?
C1 N1 C2 C3 0.8(3) . . . . ?
N1 Mn1 N3 C6 -44.2(7) . . . . ?
N1 Mn1 N3 C6 135.8(7) 2_677 . . . ?
N1 Mn1 N1 C1 169(100) 2_677 . . . ?
N1 Mn1 N1 C2 -14(100) 2_677 . . . ?
N5 Mn1 N3 C6 43.7(7) 2_667 . . . ?
N5 Mn1 N3 C6 -136.3(7) 1_565 . . . ?
N5 Mn1 N1 C1 -103.5(2) 1_565 . . . ?
N5 Mn1 N1 C1 76.5(2) 2_667 . . . ?
N5 Mn1 N1 C2 -106.1(2) 2_667 . . . ?
N5 Mn1 N1 C2 73.9(2) 1_565 . . . ?
C6 N4 C7 N5 170(3) . . . . ?
C7 N4 C6 N3 -175(3) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C3 N2 C4 C5 -1.5(5) . . . . ?
C4 N2 C1 N1 -177.1(2) . . . . ?
C4 N2 C3 C2 177.4(3) . . . . ?
