# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_ImCdN3
_database_code_depnum_ccdc_archive 'CCDC 2179921'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 Cd N8'
_chemical_formula_sum            'C3 H4 Cd N8'
_chemical_formula_weight         264.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C3 H4 N8'
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'

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

_cell_length_a                   3.629(2)
_cell_length_b                   9.973(4)
_cell_length_c                   11.444(5)
_cell_angle_alpha                104.76(4)
_cell_angle_beta                 96.68(3)
_cell_angle_gamma                99.58(3)
_cell_volume                     389.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      28.0900
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             252
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -2 0.0173
-5 2 2 0.0922
5 -2 -2 0.1322
0 -5 2 0.0303
0 -4 -5 0.0138
0 -1 5 0.0197
0 1 -5 0.0148
0 4 5 0.0098

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 5.0019 -2.0003 0.2530 0.2578 0.0179
-4.9991 1.9970 1.9929 0.0299 0.0085 -0.9768
4.9991 -1.9970 -1.9929 -0.0299 -0.0085 0.9768
-0.0002 -5.0019 2.0003 -0.2530 -0.2578 -0.0179
0.0011 -4.0026 -4.9981 0.1232 -0.4852 -0.0047
-0.0009 -0.9997 4.9989 -0.2776 0.1428 -0.0103
0.0009 0.9997 -4.9989 0.2776 -0.1428 0.0103
-0.0011 4.0026 4.9981 -0.1232 0.4852 0.0047

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_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            9094
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.668
_diffrn_reflns_theta_max         25.668
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  98.00   0.80   20.00    --   13.60  77.00-120.00  150
  2  ω    -22.00  98.00   0.80   20.00    --   13.60  77.00  30.00  150
  3  ω    -50.00  70.00   0.80   20.00    --  -14.38  77.00 120.00  150
  4  ω      1.00  75.40   0.80   20.00    --   13.60-130.00 103.00   93
  5  ω     35.00 105.40   0.80   20.00    --   13.60 178.00 150.00   88
  6  ω   -107.00 -35.00   0.80   20.00    --  -14.38-178.00 120.00   90
  7  ω    -92.00  17.60   0.80   20.00    --  -14.38 -57.00  90.00  137
  8  ω    -77.00  -1.00   0.80   20.00    --  -14.38 130.00 174.00   95
  9  ω   -107.00 -35.00   0.80   20.00    --  -14.38-178.00-150.00   90
 10  ω    -19.00  91.40   0.80   20.00    --   13.60  57.00-150.00  138
 11  ω    -64.00  45.60   0.80   20.00    --   13.60 -57.00   0.00  137
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133435000
_diffrn_orient_matrix_UB_12      0.0308425000
_diffrn_orient_matrix_UB_13      -0.0493575000
_diffrn_orient_matrix_UB_21      0.0424844000
_diffrn_orient_matrix_UB_22      0.0684452000
_diffrn_orient_matrix_UB_23      0.0422716000
_diffrn_orient_matrix_UB_31      0.1960265000
_diffrn_orient_matrix_UB_32      0.0029999000
_diffrn_orient_matrix_UB_33      -0.0014199000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1313
_reflns_number_total             1484
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1484
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.006
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), C1(H1), C2(H2), 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
Cd1 Cd 0.21136(8) 0.51556(3) 0.36003(3) 0.03631(14) Uani 1 1 d . . . . .
N1 N 0.1969(10) 0.3733(4) 0.5023(3) 0.0364(8) Uani 1 1 d . U . . .
N2 N 0.0864(11) 0.2462(4) 0.4575(4) 0.0408(9) Uani 1 1 d . U . . .
N3 N -0.0238(16) 0.1279(5) 0.4147(5) 0.0747(15) Uani 1 1 d . U . . .
N4 N 0.6122(10) 0.3861(4) 0.2563(4) 0.0443(10) Uani 1 1 d . . . . .
N5 N 0.5391(10) 0.2650(5) 0.1975(4) 0.0404(9) Uani 1 1 d . . . . .
N6 N 0.4673(15) 0.1493(5) 0.1382(5) 0.0654(13) Uani 1 1 d . . . . .
N7 N 0.2077(10) 0.6802(4) 0.2584(4) 0.0399(9) Uani 1 1 d . . . . .
N8 N 0.3117(13) 0.8728(5) 0.2000(5) 0.0619(13) Uani 1 1 d . . . . .
H8 H 0.395544 0.959396 0.202133 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3808(14) 0.8141(5) 0.2894(5) 0.0485(12) Uani 1 1 d . . . . .
H1 H 0.532669 0.861408 0.364734 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0173(14) 0.6530(6) 0.1417(5) 0.0501(13) Uani 1 1 d . . . . .
H2 H -0.134257 0.566882 0.095170 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0871(16) 0.7731(7) 0.1054(6) 0.0647(17) Uani 1 1 d . . . . .
H3 H -0.003230 0.784059 0.029660 0.078 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
Cd1 N1 2.417(4) . ?
Cd1 N1 2.471(4) 2_566 ?
Cd1 N1 2.419(4) 2_666 ?
Cd1 N4 2.343(4) 1_455 ?
Cd1 N4 2.332(4) . ?
Cd1 N7 2.242(4) . ?
N1 N2 1.217(5) . ?
N2 N3 1.138(6) . ?
N4 N5 1.192(6) . ?
N5 N6 1.148(6) . ?
N7 C1 1.315(6) . ?
N7 C2 1.368(6) . ?
N8 H8 0.8600 . ?
N8 C1 1.322(7) . ?
N8 C3 1.342(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.360(8) . ?
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
N1 Cd1 N1 95.81(14) 2_666 2_566 ?
N1 Cd1 N1 79.11(13) . 2_566 ?
N1 Cd1 N1 79.08(13) . 2_666 ?
N4 Cd1 N1 90.21(14) . . ?
N4 Cd1 N1 80.83(14) . 2_666 ?
N4 Cd1 N1 90.00(14) 1_455 . ?
N4 Cd1 N1 169.25(13) . 2_566 ?
N4 Cd1 N1 79.54(14) 1_455 2_566 ?
N4 Cd1 N1 168.80(13) 1_455 2_666 ?
N4 Cd1 N4 101.86(16) . 1_455 ?
N7 Cd1 N1 169.00(13) . . ?
N7 Cd1 N1 97.00(13) . 2_666 ?
N7 Cd1 N1 91.17(13) . 2_566 ?
N7 Cd1 N4 99.36(14) . . ?
N7 Cd1 N4 93.30(15) . 1_455 ?
Cd1 N1 Cd1 100.92(13) . 2_666 ?
Cd1 N1 Cd1 100.89(13) . 2_566 ?
Cd1 N1 Cd1 95.81(14) 2_666 2_566 ?
N2 N1 Cd1 113.9(3) . 2_566 ?
N2 N1 Cd1 116.0(3) . . ?
N2 N1 Cd1 125.1(3) . 2_666 ?
N3 N2 N1 178.6(5) . . ?
Cd1 N4 Cd1 101.86(16) . 1_655 ?
N5 N4 Cd1 127.7(3) . . ?
N5 N4 Cd1 126.2(3) . 1_655 ?
N6 N5 N4 178.3(5) . . ?
C1 N7 Cd1 131.0(4) . . ?
C1 N7 C2 105.6(4) . . ?
C2 N7 Cd1 123.3(3) . . ?
C1 N8 H8 126.1 . . ?
C1 N8 C3 107.8(5) . . ?
C3 N8 H8 126.1 . . ?
N7 C1 N8 111.4(5) . . ?
N7 C1 H1 124.3 . . ?
N8 C1 H1 124.3 . . ?
N7 C2 H2 125.8 . . ?
C3 C2 N7 108.4(5) . . ?
C3 C2 H2 125.8 . . ?
N8 C3 C2 106.7(5) . . ?
N8 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?

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
N8 H8 N6 0.86 2.19 2.999(7) 157.7 1_565 yes
C3 H3 N6 0.93 2.69 3.568(7) 157.6 2_565 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
Cd1 N7 C1 N8 177.8(3) . . . . ?
Cd1 N7 C2 C3 -177.3(3) . . . . ?
N7 C2 C3 N8 -1.2(6) . . . . ?
C1 N7 C2 C3 0.7(5) . . . . ?
C1 N8 C3 C2 1.2(6) . . . . ?
C2 N7 C1 N8 0.0(6) . . . . ?
C3 N8 C1 N7 -0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_ImMnN3_II_HT
_database_code_depnum_ccdc_archive 'CCDC 2287914'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Mn N10'
_chemical_formula_sum            'C6 H8 Mn N10'
_chemical_formula_weight         275.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H8MnN10
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'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   6.443(3)
_cell_length_b                   6.443(3)
_cell_length_c                   13.271(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     550.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    380.01(10)
_cell_measurement_theta_max      23.8850
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             278
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 5 0.0508
-3 0 5 0.0434
1 -4 5 0.0475
0 -5 1 0.0550
3 5 1 0.0301
-1 0 -5 0.0708
0 -1 5 0.0346
-1 -2 5 0.0331
1 0 -5 0.0459
5 4 2 0.0278
-2 1 -5 0.0773
-1 5 1 0.0700
0 -1 -5 0.0560
-5 0 2 0.0636
-1 1 -5 0.0702

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9995 -1.0000 4.9968 -0.3989 0.3442 -0.0016
-2.9995 0.0004 4.9968 -0.2859 0.2996 0.0956
1.0022 -4.0022 4.9968 -0.4353 -0.2974 -0.0047
0.0013 -5.0025 0.9996 -0.4104 -0.2598 -0.2649
2.9998 5.0020 0.9990 0.4551 -0.0275 0.4546
-1.0014 0.0002 -4.9966 0.1345 0.0882 -0.2398
0.0014 -1.0005 4.9967 -0.2475 -0.0435 0.1426
-0.9986 -2.0009 4.9968 -0.3606 0.0011 0.0454
0.9990 -0.0001 -4.9967 0.2102 -0.1057 -0.1677
5.0007 4.0013 1.9983 0.4211 -0.2719 0.5063
-2.0018 1.0008 -4.9966 0.1718 0.2374 -0.2148
-1.0010 5.0026 0.9991 0.3037 0.3602 0.3104
-0.0010 -1.0004 -4.9966 0.0971 -0.0611 -0.2649
-5.0006 0.0007 1.9989 -0.2582 0.4882 -0.0988
-1.0016 1.0007 -4.9966 0.2097 0.1405 -0.1787

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5734
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      380.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 105.00   0.60   28.29    --   13.47 178.00-150.00  110
  2  ω    -66.00  45.00   0.60   28.29    --   13.47 -37.00   0.00  185
  3  ω    -20.00  28.00   0.60   28.29    --  -14.56 -99.00 120.00   80
  4  ω    -66.00  45.00   0.60   28.29    --   13.47 -37.00-120.00  185
  5  ω    -93.00  18.00   0.60   28.29    --  -14.56 -57.00 -60.00  185
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378549000
_diffrn_orient_matrix_UB_12      0.0751632000
_diffrn_orient_matrix_UB_13      -0.0344978000
_diffrn_orient_matrix_UB_21      -0.0969072000
_diffrn_orient_matrix_UB_22      0.0522656000
_diffrn_orient_matrix_UB_23      0.0017766000
_diffrn_orient_matrix_UB_31      0.0360605000
_diffrn_orient_matrix_UB_32      0.0611137000
_diffrn_orient_matrix_UB_33      0.0407736000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.609
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                430
_reflns_number_total             724
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.063
_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)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C2, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(N2)
4. Others
 Fixed Sof: N2(0.5) C2(0.5)
;
_atom_sites_solution_hydrogens   difmap
_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 0.500000 0.500000 0.500000 0.0422(3) Uani 1 4 d S T P . .
N1 N 0.500000 0.500000 0.3324(2) 0.0511(8) Uani 1 2 d S T P . .
C1 C 0.3612(7) 0.5900(6) 0.2704(3) 0.0619(11) Uani 1 1 d . . . . .
H1 H 0.244(6) 0.660(7) 0.294(3) 0.074 Uiso 1 1 d . U . . .
N2 N 0.4101(7) 0.5589(7) 0.1750(3) 0.0735(14) Uani 0.5 1 d . . P . .
C2 C 0.4101(7) 0.5589(7) 0.1750(3) 0.0735(14) Uani 0.5 1 d . . P . .
H2 H 0.356(7) 0.586(8) 0.118(4) 0.088 Uiso 1 1 d . U . . .
N3 N 0.5855(5) 0.8400(5) 0.5028(3) 0.0698(8) Uani 1 1 d . . . . .
N4 N 0.500000 1.000000 0.5029(4) 0.0484(8) Uani 1 2 d S T P . .


_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 N1 2.224(3) 3_566 ?
Mn1 N1 2.225(3) . ?
Mn1 N3 2.259(3) 3_566 ?
Mn1 N3 2.259(3) 4_656 ?
Mn1 N3 2.259(3) 2_665 ?
Mn1 N3 2.259(3) . ?
N1 C1 1.346(5) . ?
N1 C1 1.346(5) 2_665 ?
C1 H1 0.94(4) . ?
C1 C2 1.321(5) . ?
C2 H2 0.85(5) . ?
N3 N4 1.169(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 180.0 3_566 . ?
N1 Mn1 N3 89.05(9) . 4_656 ?
N1 Mn1 N3 89.05(9) 3_566 . ?
N1 Mn1 N3 89.05(9) 3_566 2_665 ?
N1 Mn1 N3 89.05(9) . 3_566 ?
N1 Mn1 N3 90.95(9) . 2_665 ?
N1 Mn1 N3 90.95(9) . . ?
N1 Mn1 N3 90.95(9) 3_566 4_656 ?
N1 Mn1 N3 90.95(9) 3_566 3_566 ?
N3 Mn1 N3 178.11(18) 4_656 3_566 ?
N3 Mn1 N3 90.016(3) 2_665 3_566 ?
N3 Mn1 N3 90.015(3) 4_656 . ?
N3 Mn1 N3 90.016(3) 3_566 . ?
N3 Mn1 N3 90.016(3) 2_665 4_656 ?
N3 Mn1 N3 178.11(18) 2_665 . ?
C1 N1 Mn1 127.6(2) 2_665 . ?
C1 N1 Mn1 127.6(2) . . ?
C1 N1 C1 104.7(5) . 2_665 ?
N1 C1 H1 123(2) . . ?
C2 C1 N1 111.2(4) . . ?
C2 C1 H1 126(2) . . ?
C1 C2 N2 106.4(3) . 2_665 ?
C1 C2 H2 136(3) . . ?
N2 C2 H2 117(3) 2_665 . ?
N4 N3 Mn1 137.8(2) . . ?
N3 N4 N3 179.9(7) . 2_675 ?

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
N2 H2 N3 0.85(5) 2.41(5) 3.220(5) 158(4) 6_465 yes
C2 H2 N3 0.85(5) 2.41(5) 3.220(5) 158(4) 6_465 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
Mn1 N1 C1 C2 179.9(3) . . . . ?
N1 C1 C2 N2 0.4(7) . . . 2_665 ?
C1 N1 C1 C2 -0.1(3) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_ImCdN3_II
_database_code_depnum_ccdc_archive 'CCDC 2179922'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Cd N10'
_chemical_formula_sum            'C6 H8 Cd N10'
_chemical_formula_weight         332.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H8MnN10
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.165(3)
_cell_length_b                   9.130(3)
_cell_length_c                   13.461(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.65(2)
_cell_angle_gamma                90
_cell_volume                     1124.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.2200
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0213
0 0 -1 0.0213
4 5 -1 0.0246
-4 -5 1 0.0296
5 -4 1 0.0541
-5 4 -1 0.0391
-5 -1 1 0.0347
1 5 -1 0.0242
3 0 -5 0.0338
5 1 3 0.0397
0 -5 -2 0.0473
-2 -12 4 0.0447
-10 1 -10 0.0348
-7 5 15 0.0295
6 -5 15 0.0406

_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 1.0000 -0.0333 -0.0404 -0.0069
-0.0000 -0.0000 -1.0000 0.0333 0.0404 0.0069
4.0000 5.0000 -1.0000 0.4043 -0.2905 0.0039
-4.0000 -5.0000 1.0000 -0.4043 0.2905 -0.0039
5.0000 -4.0000 1.0000 -0.0095 -0.0081 -0.5021
-5.0000 4.0000 -1.0000 0.0095 0.0081 0.5021
-5.0000 -1.0000 1.0000 -0.2717 0.1448 0.2486
1.0000 5.0000 -1.0000 0.2870 -0.2054 0.1860
3.0000 -0.0000 -5.0000 0.2837 0.1170 -0.1477
5.0000 1.0000 3.0000 0.1385 -0.3064 -0.2761
-0.0000 -5.0000 -2.0000 -0.1480 0.2983 -0.2260
-2.0000 -12.0000 4.0000 -0.7264 0.4171 -0.4816
-10.0000 1.0000 -10.0000 -0.0150 0.6440 0.7236
-7.0000 5.0000 15.0000 -0.5584 -0.6251 0.5615
6.0000 -5.0000 15.0000 -0.4795 -0.5586 -0.7070

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 104.00   0.60   60.00    --   13.31   0.00 -30.00  305
  2  ω    -79.00 104.00   0.60   60.00    --   13.31   0.00 150.00  305
  3  ω   -105.00 -33.00   0.60   60.00    --  -14.40 178.00  30.00  120
  4  ω    -65.00 -17.00   0.60   60.00    --   13.31 155.00  69.00   80
  5  ω    -78.00 -33.00   0.60   60.00    --   13.31 178.00 -30.00   75
  6  ω     32.00 104.00   0.60   60.00    --   13.31-178.00 -90.00  120
  7  ω    -78.00 -33.00   0.60   60.00    --   13.31 178.00 150.00   75
  8  ω    -25.00  17.00   0.60   60.00    --  -14.40 -99.00  30.00   70
  9  ω    -70.00   8.00   0.60   60.00    --  -14.40 119.00 -86.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0390873000
_diffrn_orient_matrix_UB_12      0.0429235000
_diffrn_orient_matrix_UB_13      -0.0332915000
_diffrn_orient_matrix_UB_21      -0.0283464000
_diffrn_orient_matrix_UB_22      -0.0434993000
_diffrn_orient_matrix_UB_23      -0.0404024000
_diffrn_orient_matrix_UB_31      -0.0606866000
_diffrn_orient_matrix_UB_32      0.0479570000
_diffrn_orient_matrix_UB_33      -0.0068745000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                2132
_reflns_number_total             2460
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Flack x determined using 918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2460
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.193
_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)+(0.0378P)²+6.0163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N4 \\sim N5 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N10(H10), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_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 0.4542(3) 0.25901(7) 0.4999(3) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.5680(11) 0.4882(10) 0.5085(9) 0.037(2) Uani 1 1 d . U . . .
N2 N 0.698(3) 0.512(3) 0.4966(19) 0.041(3) Uani 1 1 d . U . . .
N3 N 0.8086(12) 0.5353(12) 0.4851(10) 0.042(3) Uani 1 1 d . U . . .
N4 N 0.2169(12) 0.3816(11) 0.4946(10) 0.039(2) Uani 1 1 d . U . . .
N5 N 0.201(2) 0.504(3) 0.5053(16) 0.026(2) Uani 1 1 d . U . . .
N6 N 0.1727(13) 0.6269(11) 0.5164(10) 0.041(3) Uani 1 1 d . U . . .
N7 N 0.457(3) 0.2542(12) 0.663(3) 0.033(6) Uani 1 1 d . . . . .
N8 N 0.5286(17) 0.2277(12) 0.8253(10) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.585990 0.211910 0.877287 0.059 Uiso 1 1 calc R U . . .
N9 N 0.463(4) 0.2571(13) 0.328(3) 0.033(6) Uani 1 1 d . . . . .
N10 N 0.4783(11) 0.3315(16) 0.1789(9) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.495221 0.387733 0.129712 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4874(14) 0.3676(13) 0.2742(10) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.508627 0.460971 0.298575 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4377(18) 0.191(2) 0.1735(13) 0.051(4) Uani 1 1 d . U . . .
H2 H 0.421283 0.135705 0.115901 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4254(14) 0.1452(15) 0.2671(11) 0.045(3) Uani 1 1 d . U . . .
H3 H 0.395908 0.052660 0.286534 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5641(14) 0.2203(16) 0.7312(11) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.657080 0.193391 0.713997 0.058 Uiso 1 1 calc R U . . .
C5 C 0.386(2) 0.2646(16) 0.8244(12) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.329859 0.276172 0.879251 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3402(14) 0.2812(16) 0.7276(11) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.245450 0.306933 0.705468 0.057 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
Cd1 N1 2.338(10) . ?
Cd1 N3 2.441(11) 3_445 ?
Cd1 N4 2.443(11) . ?
Cd1 N6 2.335(11) 3_545 ?
Cd1 N7 2.19(4) . ?
Cd1 N9 2.33(4) . ?
N1 N2 1.23(3) . ?
N2 N3 1.06(3) . ?
N4 N5 1.14(3) . ?
N5 N6 1.17(3) . ?
N7 C4 1.34(4) . ?
N7 C6 1.44(3) . ?
N8 H8 0.8600 . ?
N8 C4 1.330(19) . ?
N8 C5 1.35(2) . ?
N9 C1 1.27(3) . ?
N9 C3 1.34(3) . ?
N10 H10 0.8600 . ?
N10 C1 1.321(17) . ?
N10 C2 1.34(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.35(2) . ?
C6 H6 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
N1 Cd1 N3 173.2(4) . 3_445 ?
N1 Cd1 N4 89.1(4) . . ?
N3 Cd1 N4 84.3(4) 3_445 . ?
N6 Cd1 N1 94.6(4) 3_545 . ?
N6 Cd1 N3 92.1(4) 3_545 3_445 ?
N6 Cd1 N4 174.6(5) 3_545 . ?
N7 Cd1 N1 89.6(6) . . ?
N7 Cd1 N3 92.1(6) . 3_445 ?
N7 Cd1 N4 89.5(8) . . ?
N7 Cd1 N6 86.6(8) . 3_545 ?
N7 Cd1 N9 176.9(15) . . ?
N9 Cd1 N1 90.7(6) . . ?
N9 Cd1 N3 88.0(6) . 3_445 ?
N9 Cd1 N4 93.6(8) . . ?
N9 Cd1 N6 90.3(8) . 3_545 ?
N2 N1 Cd1 125.6(15) . . ?
N3 N2 N1 178(3) . . ?
N2 N3 Cd1 133.1(18) . 3 ?
N5 N4 Cd1 124.4(14) . . ?
N4 N5 N6 174(2) . . ?
N5 N6 Cd1 133.2(14) . 3_455 ?
C4 N7 Cd1 131(2) . . ?
C4 N7 C6 99(3) . . ?
C6 N7 Cd1 130(2) . . ?
C4 N8 H8 126.3 . . ?
C4 N8 C5 107.4(12) . . ?
C5 N8 H8 126.3 . . ?
C1 N9 Cd1 125.3(17) . . ?
C1 N9 C3 108(3) . . ?
C3 N9 Cd1 126.0(16) . . ?
C1 N10 H10 126.5 . . ?
C1 N10 C2 107.0(12) . . ?
C2 N10 H10 126.5 . . ?
N9 C1 N10 110.4(18) . . ?
N9 C1 H1 124.8 . . ?
N10 C1 H1 124.8 . . ?
N10 C2 H2 126.6 . . ?
N10 C2 C3 106.8(14) . . ?
C3 C2 H2 126.6 . . ?
N9 C3 C2 107.4(18) . . ?
N9 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
N7 C4 H4 122.3 . . ?
N8 C4 N7 115.4(18) . . ?
N8 C4 H4 122.3 . . ?
N8 C5 H5 127.0 . . ?
C6 C5 N8 106.0(13) . . ?
C6 C5 H5 127.0 . . ?
N7 C6 H6 124.2 . . ?
C5 C6 N7 111.7(19) . . ?
C5 C6 H6 124.2 . . ?

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
N8 H8 N4 0.86 2.10 2.944(18) 165.7 4 yes
N10 H10 N1 0.86 2.13 2.981(16) 171.5 2_564 yes
C2 H2 N3 0.93 2.52 3.42(2) 162.8 4_454 yes
C5 H5 N6 0.93 2.57 3.48(2) 166.1 2_565 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
Cd1 N7 C4 N8 -179.6(10) . . . . ?
Cd1 N7 C6 C5 178.8(10) . . . . ?
Cd1 N9 C1 N10 -177.0(17) . . . . ?
Cd1 N9 C3 C2 176.2(18) . . . . ?
N8 C5 C6 N7 0.1(18) . . . . ?
N10 C2 C3 N9 -2(2) . . . . ?
C1 N9 C3 C2 4(3) . . . . ?
C1 N10 C2 C3 -0.8(15) . . . . ?
C2 N10 C1 N9 4(2) . . . . ?
C3 N9 C1 N10 -5(3) . . . . ?
C4 N7 C6 C5 1.0(18) . . . . ?
C4 N8 C5 C6 -1.2(16) . . . . ?
C5 N8 C4 N7 2.1(18) . . . . ?
C6 N7 C4 N8 -1.9(18) . . . . ?

_olex2_date_sample_data_collection 2022-05-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_ImMnN3_II
_database_code_depnum_ccdc_archive 'CCDC 2179924'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Mn N10'
_chemical_formula_sum            'C6 H8 Mn N10'
_chemical_formula_weight         275.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H8MnN10
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.062(3)
_cell_length_b                   9.053(3)
_cell_length_c                   13.301(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.15(3)
_cell_angle_gamma                90
_cell_volume                     1089.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      27.1460
_cell_measurement_theta_min      3.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 1 0.0341
1 -5 5 0.0309
-3 4 -6 0.0223
-2 1 5 0.0498
-5 -5 4 0.0596
-2 3 5 0.0443
-5 2 -5 0.0333
2 -3 -5 0.0523
0 -5 -3 0.0406
5 -2 5 0.0093
0 1 -1 0.0376
5 1 3 0.0191

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9994 5.0022 1.0003 0.0165 -0.2226 0.3367
1.4944 -4.7495 5.2369 0.3634 0.1185 -0.2967
-3.4509 4.4178 -5.5014 -0.4686 -0.1749 0.1948
-2.4326 0.6767 4.7285 0.0613 -0.2784 -0.1280
-5.0004 -5.0024 4.0009 -0.0134 -0.0970 -0.5780
-2.0008 3.0013 5.0013 0.0594 -0.3772 0.0297
-5.0038 1.9996 -5.0018 -0.4903 -0.1417 -0.0277
2.0008 -3.0013 -5.0013 -0.0594 0.3772 -0.0297
0.0007 -5.0022 -3.0008 -0.0482 0.3259 -0.2662
5.0038 -1.9996 5.0018 0.4903 0.1417 0.0277
-0.1032 0.9831 -1.0209 -0.0622 -0.0181 0.0695
4.7669 0.8377 2.6658 0.3392 0.0731 0.2228

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 104.00   1.00  150.00    --   13.44-178.00 150.00   72
  2  ω    -77.00 -32.00   1.00  150.00    --   13.44 178.00-150.00   45
  3  ω    -92.00  18.00   1.00  150.00    --  -14.22 -57.00 -90.00  110
  4  ω    -71.00  50.00   1.00  150.00    --   13.44 -77.00  90.00  121
  5  ω    -25.00  57.00   1.00  150.00    --   13.44 -99.00  30.00   82
  6  ω   -107.00 -35.00   1.00  150.00    --  -14.22-178.00  60.00   72
  7  ω    -92.00  18.00   1.00  150.00    --  -14.22 -51.00  -1.00  110
  8  ω    -98.00  22.00   1.00  150.00    --  -14.22 -77.00 150.00  120
  9  ω    -50.00  70.00   1.00  150.00    --  -14.22  77.00-120.00  120
 10  ω    -25.00   7.00   1.00  150.00    --   13.44 -99.00 -30.00   32
 11  ω    -25.00  57.00   1.00  150.00    --   13.44 -99.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507482000
_diffrn_orient_matrix_UB_12      -0.0150815000
_diffrn_orient_matrix_UB_13      0.0412255000
_diffrn_orient_matrix_UB_21      0.0409239000
_diffrn_orient_matrix_UB_22      -0.0464396000
_diffrn_orient_matrix_UB_23      -0.0311722000
_diffrn_orient_matrix_UB_31      0.0434891000
_diffrn_orient_matrix_UB_32      0.0613069000
_diffrn_orient_matrix_UB_33      -0.0134614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                1895
_reflns_number_total             2463
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.081
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N4 \\sim N5 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N10(H10), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_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 0.45339(15) 0.25763(9) 0.49831(10) 0.0256(2) Uani 1 1 d . . . . .
N1 N 0.3285(8) 0.4741(6) 0.4912(5) 0.0403(15) Uani 1 1 d . . . . .
N2 N 0.2064(11) 0.5110(10) 0.5025(5) 0.0279(12) Uani 1 1 d . . . . .
N3 N 0.0847(8) 0.5474(7) 0.5130(5) 0.0446(16) Uani 1 1 d . . . . .
N4 N 0.6699(8) 0.3817(7) 0.5018(5) 0.0421(16) Uani 1 1 d . U . . .
N5 N 0.7060(9) 0.5063(12) 0.4947(6) 0.0285(11) Uani 1 1 d . U . . .
N6 N 0.7404(9) 0.6284(6) 0.4866(6) 0.0442(16) Uani 1 1 d . U . . .
N7 N 0.4530(12) 0.2505(5) 0.3311(8) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.3733(9) 0.2251(6) 0.1729(5) 0.0451(16) Uani 1 1 d . . . . .
H8 H 0.315061 0.209317 0.120825 0.054 Uiso 1 1 calc R U . . .
N9 N 0.4499(12) 0.2602(6) 0.6646(8) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.4286(6) 0.3379(7) 0.8203(4) 0.0446(15) Uani 1 1 d . . . . .
H10 H 0.414053 0.396031 0.869896 0.054 Uiso 1 1 calc R U . . .
C1 C 0.4203(8) 0.3738(7) 0.7225(5) 0.0402(16) Uani 1 1 d . . . . .
H1 H 0.396461 0.467618 0.698222 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4639(8) 0.1933(10) 0.8263(6) 0.0402(18) Uani 1 1 d . . . . .
H2 H 0.477421 0.137659 0.884890 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4760(7) 0.1448(7) 0.7311(5) 0.0391(16) Uani 1 1 d . . . . .
H3 H 0.498493 0.048443 0.713080 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3363(7) 0.2204(7) 0.2692(5) 0.0400(17) Uani 1 1 d . . . . .
H4 H 0.242218 0.199118 0.289779 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5197(11) 0.2593(7) 0.1725(6) 0.0448(19) Uani 1 1 d . . . . .
H5 H 0.575558 0.269832 0.116344 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5674(7) 0.2749(7) 0.2700(5) 0.0390(16) Uani 1 1 d . . . . .
H6 H 0.663514 0.298679 0.292297 0.047 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 N1 2.262(6) . ?
Mn1 N3 2.247(7) 3_545 ?
Mn1 N4 2.259(7) . ?
Mn1 N6 2.255(8) 3_445 ?
Mn1 N7 2.225(11) . ?
Mn1 N9 2.214(11) . ?
N1 N2 1.173(12) . ?
N2 N3 1.168(12) . ?
N4 N5 1.180(11) . ?
N5 N6 1.155(11) . ?
N7 C4 1.332(13) . ?
N7 C6 1.370(13) . ?
N8 H8 0.8600 . ?
N8 C4 1.341(9) . ?
N8 C5 1.362(11) . ?
N9 C1 1.321(10) . ?
N9 C3 1.381(11) . ?
N10 H10 0.8600 . ?
N10 C1 1.338(8) . ?
N10 C2 1.349(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.351(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.352(11) . ?
C6 H6 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
N3 Mn1 N1 176.8(3) 3_545 . ?
N3 Mn1 N4 88.0(3) 3_545 . ?
N3 Mn1 N6 90.8(3) 3_545 3_445 ?
N4 Mn1 N1 90.1(2) . . ?
N6 Mn1 N1 91.3(3) 3_445 . ?
N6 Mn1 N4 176.8(4) 3_445 . ?
N7 Mn1 N1 90.6(3) . . ?
N7 Mn1 N3 92.0(3) . 3_545 ?
N7 Mn1 N4 89.4(3) . . ?
N7 Mn1 N6 87.8(3) . 3_445 ?
N9 Mn1 N1 89.9(3) . . ?
N9 Mn1 N3 87.6(3) . 3_545 ?
N9 Mn1 N4 92.0(3) . . ?
N9 Mn1 N6 90.9(3) . 3_445 ?
N9 Mn1 N7 178.6(4) . . ?
N2 N1 Mn1 135.6(7) . . ?
N3 N2 N1 179.5(11) . . ?
N2 N3 Mn1 136.7(7) . 3_455 ?
N5 N4 Mn1 135.9(7) . . ?
N6 N5 N4 179.1(11) . . ?
N5 N6 Mn1 136.5(7) . 3 ?
C4 N7 Mn1 125.6(8) . . ?
C4 N7 C6 105.5(9) . . ?
C6 N7 Mn1 128.9(8) . . ?
C4 N8 H8 126.1 . . ?
C4 N8 C5 107.8(6) . . ?
C5 N8 H8 126.1 . . ?
C1 N9 Mn1 127.2(6) . . ?
C1 N9 C3 104.4(9) . . ?
C3 N9 Mn1 128.4(6) . . ?
C1 N10 H10 126.4 . . ?
C1 N10 C2 107.1(5) . . ?
C2 N10 H10 126.4 . . ?
N9 C1 N10 112.0(7) . . ?
N9 C1 H1 124.0 . . ?
N10 C1 H1 124.0 . . ?
N10 C2 H2 126.5 . . ?
N10 C2 C3 106.9(6) . . ?
C3 C2 H2 126.5 . . ?
N9 C3 H3 125.2 . . ?
C2 C3 N9 109.6(7) . . ?
C2 C3 H3 125.2 . . ?
N7 C4 N8 110.6(8) . . ?
N7 C4 H4 124.7 . . ?
N8 C4 H4 124.7 . . ?
N8 C5 H5 126.9 . . ?
C6 C5 N8 106.2(7) . . ?
C6 C5 H5 126.9 . . ?
N7 C6 H6 125.1 . . ?
C5 C6 N7 109.9(8) . . ?
C5 C6 H6 125.1 . . ?

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
N8 H8 N4 0.86 2.17 3.009(9) 167.0 4_454 yes
N10 H10 N1 0.86 2.17 3.019(9) 167.6 2_565 yes
C2 H2 N3 0.93 2.54 3.437(10) 161.0 4 yes
C4 H4 N6 0.93 2.70 3.176(10) 113.0 3_445 yes
C5 H5 N6 0.93 2.52 3.420(12) 163.2 2_564 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
Mn1 N7 C4 N8 180.0(4) . . . . ?
Mn1 N7 C6 C5 179.9(4) . . . . ?
Mn1 N9 C1 N10 -179.6(6) . . . . ?
Mn1 N9 C3 C2 179.6(7) . . . . ?
N8 C5 C6 N7 0.2(7) . . . . ?
N10 C2 C3 N9 0.8(10) . . . . ?
C1 N9 C3 C2 -1.1(11) . . . . ?
C1 N10 C2 C3 -0.1(8) . . . . ?
C2 N10 C1 N9 -0.6(9) . . . . ?
C3 N9 C1 N10 1.0(11) . . . . ?
C4 N7 C6 C5 -0.1(7) . . . . ?
C4 N8 C5 C6 -0.2(7) . . . . ?
C5 N8 C4 N7 0.1(8) . . . . ?
C6 N7 C4 N8 0.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.166
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_ImMnN3
_database_code_depnum_ccdc_archive 'CCDC 2179923'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Mn N10'
_chemical_formula_sum            'C6 H8 Mn N10'
_chemical_formula_weight         275.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H8 Mn N10'
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'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.640(3)
_cell_length_b                   8.181(2)
_cell_length_c                   11.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.96(2)
_cell_angle_gamma                90
_cell_volume                     1086.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27238
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      29.5240
_cell_measurement_theta_min      3.0860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 -1 0.0451
2 3 -5 0.1327
-4 5 1 0.0874
1 0 0 0.1442
1 -5 0 0.0855
5 3 -2 0.1679
-2 0 5 0.1342
-2 -1 -5 0.1054
2 0 -5 0.1700
2 0 5 0.1897

_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.226
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9976 -4.9952 -0.9986 0.0261 -0.1659 0.4237
1.9979 2.9974 -4.9953 0.3134 0.1911 -0.1937
-3.9957 4.9949 0.9986 0.0579 -0.1893 -0.4576
0.9989 0.0001 -0.0000 -0.0140 0.0592 0.0056
0.9990 -4.9951 0.0004 -0.0767 0.0038 0.4306
4.9944 2.9975 -1.9983 0.0891 0.3450 -0.2068
-1.9980 -0.0003 4.9951 -0.2758 -0.1578 -0.0613
-1.9975 -0.9989 -4.9949 0.3193 -0.0900 0.1237
1.9980 0.0003 -4.9951 0.2758 0.1578 0.0613
1.9975 -0.0001 4.9950 -0.3318 0.0789 -0.0387

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.488
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  94.00   1.00    7.00    --   12.43  77.00 120.00  116
  2  ω    -22.00  94.00   1.00    7.00    --   12.43  77.00 -60.00  116
  3  ω    -22.00  94.00   1.00    7.00    --   12.43  77.00  60.00  116
  4  ω    -48.00  68.00   1.00    7.00    --  -13.52  77.00-180.00  116
  5  ω    -25.00  55.00   1.00    7.00    --   12.43 -99.00 -90.00   80
  6  ω     35.00 104.00   1.00    7.00    --   12.43 178.00  30.00   69
  7  ω     32.00 102.00   1.00    7.00    --   12.43-178.00-150.00   70
  8  ω    -25.00  29.00   1.00    7.00    --  -13.52 -99.00 150.00   54
  9  ω    -42.00  64.00   1.00    7.00    --  -13.52  37.00  60.00  106
 10  ω    -71.00   5.00   1.00    7.00    --  -13.52 123.00 -36.00   76
 11  ω    -16.00  90.00   1.00    7.00    --   12.43  37.00-120.00  106
 12  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00-120.00  181
 13  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00-180.00  181
 14  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00-150.00  181
 15  ω    -85.00 -12.00   1.00    7.00    --  -13.52 148.00 127.00   73
 16  ω    -48.00  68.00   1.00    7.00    --  -13.52  77.00  90.00  116
 17  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00 -60.00  181
 18  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00 -30.00  181
 19  ω    -78.00  92.00   1.00    7.00    --   12.43   0.00   0.00  170
 20  ω    -78.00 103.00   1.00    7.00    --   12.43   0.00 -90.00  181
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140288000
_diffrn_orient_matrix_UB_12      0.0125381000
_diffrn_orient_matrix_UB_13      -0.0608231000
_diffrn_orient_matrix_UB_21      0.0592648000
_diffrn_orient_matrix_UB_22      0.0110910000
_diffrn_orient_matrix_UB_23      -0.0078945000
_diffrn_orient_matrix_UB_31      0.0056563000
_diffrn_orient_matrix_UB_32      -0.0850813000
_diffrn_orient_matrix_UB_33      -0.0100056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                2624
_reflns_number_total             2712
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(6)
_refine_ls_extinction_coef       0.0172(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.482
_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)+(0.0263P)²+0.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim N5: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.001 within 2A
N8 \\sim N9 \\sim N10: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.001 within 2A
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.003
Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.003
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6)
;
_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 0.500000 0.44866(5) 0.500000 0.02413(13) Uani 1 2 d S T P . .
Mn2 Mn 0.500000 0.19060(5) 0.000000 0.02410(13) Uani 1 2 d S T P . .
N1 N 0.54751(19) 0.6242(3) 0.6442(2) 0.0355(5) Uani 1 1 d . . . . .
N2 N 0.5381(2) 0.7856(3) 0.7962(2) 0.0479(6) Uani 1 1 d . . . . .
H2 H 0.510824 0.834384 0.854324 0.057 Uiso 1 1 calc R U . . .
N3 N 0.67741(17) 0.4464(3) 0.4385(2) 0.0411(4) Uani 1 1 d . U . . .
N4 N 0.77675(15) 0.4626(3) 0.44938(16) 0.0298(3) Uani 1 1 d . U . . .
N5 N 0.87767(18) 0.4752(3) 0.4582(2) 0.0375(4) Uani 1 1 d . U . . .
N6 N 0.63989(18) 0.3714(3) 0.0412(2) 0.0336(4) Uani 1 1 d . . . . .
N7 N 0.7750(2) 0.5515(3) 0.0167(3) 0.0509(7) Uani 1 1 d . . . . .
H7 H 0.814649 0.624498 -0.016047 0.061 Uiso 1 1 calc R U . . .
N8 N 0.4600(2) 0.1893(4) 0.18379(19) 0.0474(5) Uani 1 1 d . U . . .
N9 N 0.45040(17) 0.2179(3) 0.28077(16) 0.0310(4) Uani 1 1 d . U . . .
N10 N 0.4398(2) 0.2415(3) 0.3797(2) 0.0412(5) Uani 1 1 d . U . . .
C1 C 0.4831(2) 0.6740(4) 0.7264(3) 0.0453(6) Uani 1 1 d . . . . .
H1 H 0.408847 0.636428 0.734842 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6493(2) 0.7078(4) 0.6656(3) 0.0456(6) Uani 1 1 d . . . . .
H2A H 0.712829 0.697230 0.622260 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6439(3) 0.8078(4) 0.7591(3) 0.0514(7) Uani 1 1 d . . . . .
H3 H 0.701304 0.877534 0.791167 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6815(3) 0.4748(4) -0.0319(3) 0.0443(6) Uani 1 1 d . . . . .
H4 H 0.649761 0.492553 -0.108194 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7124(3) 0.3826(4) 0.1416(3) 0.0488(7) Uani 1 1 d . . . . .
H5 H 0.705140 0.322975 0.209625 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7958(3) 0.4929(4) 0.1271(3) 0.0590(9) Uani 1 1 d . . . . .
H6 H 0.855770 0.522812 0.181884 0.071 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 N1 2.222(2) . ?
Mn1 N1 2.222(2) 2_656 ?
Mn1 N3 2.239(2) 2_656 ?
Mn1 N3 2.239(2) . ?
Mn1 N10 2.257(2) . ?
Mn1 N10 2.257(2) 2_656 ?
Mn2 N5 2.290(2) 3_444 ?
Mn2 N5 2.290(2) 4_645 ?
Mn2 N6 2.220(2) . ?
Mn2 N6 2.220(2) 2_655 ?
Mn2 N8 2.196(2) 2_655 ?
Mn2 N8 2.196(2) . ?
N1 C1 1.318(3) . ?
N1 C2 1.372(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.340(4) . ?
N2 C3 1.349(5) . ?
N3 N4 1.160(3) . ?
N4 N5 1.175(3) . ?
N6 C4 1.312(3) . ?
N6 C5 1.370(4) . ?
N7 H7 0.8600 . ?
N7 C4 1.336(4) . ?
N7 C6 1.355(5) . ?
N8 N9 1.150(3) . ?
N9 N10 1.167(3) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.353(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.346(4) . ?
C6 H6 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
N1 Mn1 N1 99.49(13) . 2_656 ?
N1 Mn1 N3 87.05(9) 2_656 . ?
N1 Mn1 N3 93.57(9) 2_656 2_656 ?
N1 Mn1 N3 93.56(9) . . ?
N1 Mn1 N3 87.05(9) . 2_656 ?
N1 Mn1 N10 89.26(9) 2_656 . ?
N1 Mn1 N10 169.46(8) 2_656 2_656 ?
N1 Mn1 N10 89.26(9) . 2_656 ?
N1 Mn1 N10 169.46(8) . . ?
N3 Mn1 N3 179.05(15) . 2_656 ?
N3 Mn1 N10 92.73(9) 2_656 2_656 ?
N3 Mn1 N10 86.55(10) . 2_656 ?
N3 Mn1 N10 86.55(10) 2_656 . ?
N3 Mn1 N10 92.73(9) . . ?
N10 Mn1 N10 82.70(13) . 2_656 ?
N5 Mn2 N5 79.37(11) 3_444 4_645 ?
N6 Mn2 N5 171.28(8) 2_655 4_645 ?
N6 Mn2 N5 92.12(8) . 4_645 ?
N6 Mn2 N5 171.28(8) . 3_444 ?
N6 Mn2 N5 92.12(8) 2_655 3_444 ?
N6 Mn2 N6 96.44(12) . 2_655 ?
N8 Mn2 N5 90.98(9) . 3_444 ?
N8 Mn2 N5 88.58(10) . 4_645 ?
N8 Mn2 N5 90.98(9) 2_655 4_645 ?
N8 Mn2 N5 88.58(10) 2_655 3_444 ?
N8 Mn2 N6 89.68(10) . 2_655 ?
N8 Mn2 N6 90.70(9) . . ?
N8 Mn2 N6 89.68(10) 2_655 . ?
N8 Mn2 N6 90.70(9) 2_655 2_655 ?
N8 Mn2 N8 179.43(16) . 2_655 ?
C1 N1 Mn1 127.62(19) . . ?
C1 N1 C2 104.7(2) . . ?
C2 N1 Mn1 127.65(18) . . ?
C1 N2 H2 126.1 . . ?
C1 N2 C3 107.8(3) . . ?
C3 N2 H2 126.1 . . ?
N4 N3 Mn1 154.62(19) . . ?
N3 N4 N5 178.0(3) . . ?
N4 N5 Mn2 133.16(19) . 3 ?
C4 N6 Mn2 126.75(19) . . ?
C4 N6 C5 104.9(2) . . ?
C5 N6 Mn2 127.64(19) . . ?
C4 N7 H7 126.4 . . ?
C4 N7 C6 107.2(3) . . ?
C6 N7 H7 126.4 . . ?
N9 N8 Mn2 166.3(2) . . ?
N8 N9 N10 177.8(3) . . ?
N9 N10 Mn1 131.65(19) . . ?
N1 C1 N2 111.4(3) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
N1 C2 H2A 124.9 . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2A 124.9 . . ?
N2 C3 C2 105.9(3) . . ?
N2 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
N6 C4 N7 111.7(3) . . ?
N6 C4 H4 124.2 . . ?
N7 C4 H4 124.2 . . ?
N6 C5 H5 125.0 . . ?
C6 C5 N6 109.9(3) . . ?
C6 C5 H5 125.0 . . ?
N7 C6 H6 126.9 . . ?
C5 C6 N7 106.2(3) . . ?
C5 C6 H6 126.9 . . ?

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
N2 H2 N5 0.86 2.34 3.152(3) 158.1 3_455 yes
N7 H7 N10 0.86 2.18 3.013(4) 162.0 3_554 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
Mn1 N1 C1 N2 -177.4(2) . . . . ?
Mn1 N1 C2 C3 177.7(2) . . . . ?
Mn2 N6 C4 N7 -171.8(2) . . . . ?
Mn2 N6 C5 C6 171.3(2) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
N6 C5 C6 N7 0.2(4) . . . . ?
C1 N1 C2 C3 -0.8(4) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C2 N1 C1 N2 1.1(4) . . . . ?
C3 N2 C1 N1 -1.0(4) . . . . ?
C4 N6 C5 C6 0.2(4) . . . . ?
C4 N7 C6 C5 -0.5(4) . . . . ?
C5 N6 C4 N7 -0.6(4) . . . . ?
C6 N7 C4 N6 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.059
_oxdiff_exptl_absorpt_empirical_full_min 0.942
