# 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_phenmn_sq
_database_code_depnum_ccdc_archive 'CCDC 2337618'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H6 Mn0.50 N O3.50'
_chemical_formula_weight         187.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   7.3745(8)
_cell_length_b                   18.803(2)
_cell_length_c                   47.340(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6564.4(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    1863
_cell_measurement_theta_min      2.9820
_cell_measurement_theta_max      23.3730

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_T_min  0.72738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            11576
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1454
_reflns_number_gt                1164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1454
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_restrained_S_all      0.757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.3750 0.3750 0.67319(2) 0.0131(3) Uani 1 2 d S T P . .
N1 N 0.5332(4) 0.34427(17) 0.71343(6) 0.0123(7) Uani 1 1 d . . . . .
O1 O 0.6532(3) 0.32007(15) 0.66281(6) 0.0184(7) Uani 1 1 d . . . . .
O2 O 0.8937(4) 0.25929(16) 0.67874(6) 0.0217(7) Uani 1 1 d . . . . .
O4 O 0.3750 0.3750 0.62785(8) 0.0228(10) Uani 1 2 d S T P . .
H4A H 0.2613 0.3449 0.6138 0.034 Uiso 0.5 1 d R U P . .
H4B H 0.4914 0.3465 0.6138 0.034 Uiso 0.5 1 d R U P . .
C1 C 0.7531(5) 0.29474(19) 0.68223(8) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.6912(5) 0.3101(2) 0.71213(8) 0.0148(8) Uani 1 1 d . . . . .
C3 C 0.7853(5) 0.2895(2) 0.73655(8) 0.0204(9) Uani 1 1 d . . . . .
H3 H 0.8949 0.2653 0.7350 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7160(5) 0.3048(2) 0.76256(8) 0.0202(9) Uani 1 1 d . . . . .
H4 H 0.7789 0.2918 0.7788 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5481(6) 0.3407(2) 0.76472(8) 0.0180(9) Uani 1 1 d . . . . .
C6 C 0.4631(5) 0.3582(2) 0.73931(8) 0.0139(8) Uani 1 1 d . . . . .
C7 C 0.4584(6) 0.3589(2) 0.79069(8) 0.0210(9) Uani 1 1 d . . . . .
H7 H 0.5145 0.3486 0.8078 0.025 Uiso 1 1 calc R U . . .
O3 O 0.2621(4) 0.26667(14) 0.67140(5) 0.0191(7) Uani 1 1 d . . . . .
H3C H 0.1479 0.2683 0.6738 0.023 Uiso 1 1 d R U . . .
H3B H 0.2881 0.2481 0.6555 0.023 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 2.146(4) . ?
Mn1 O3 2.202(3) 2 ?
Mn1 O3 2.202(3) . ?
Mn1 N1 2.307(3) . ?
Mn1 N1 2.307(3) 2 ?
Mn1 O1 2.349(3) . ?
Mn1 O1 2.349(3) 2 ?
N1 C2 1.332(5) . ?
N1 C6 1.355(5) . ?
O1 C1 1.270(5) . ?
O2 C1 1.244(4) . ?
O4 H4A 1.2123 . ?
O4 H4B 1.2122 . ?
C1 C2 1.515(5) . ?
C2 C3 1.403(6) . ?
C3 C4 1.364(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 C7 1.437(5) . ?
C6 C6 1.446(8) 2 ?
C7 C7 1.372(9) 2 ?
C7 H7 0.9300 . ?
O3 H3C 0.8500 . ?
O3 H3B 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 O3 87.80(7) . 2 ?
O4 Mn1 O3 87.80(7) . . ?
O3 Mn1 O3 175.60(14) 2 . ?
O4 Mn1 N1 145.65(8) . . ?
O3 Mn1 N1 94.14(10) 2 . ?
O3 Mn1 N1 89.50(10) . . ?
O4 Mn1 N1 145.66(8) . 2 ?
O3 Mn1 N1 89.50(10) 2 2 ?
O3 Mn1 N1 94.14(10) . 2 ?
N1 Mn1 N1 68.69(15) . 2 ?
O4 Mn1 O1 77.93(7) . . ?
O3 Mn1 O1 93.92(10) 2 . ?
O3 Mn1 O1 85.15(10) . . ?
N1 Mn1 O1 67.72(10) . . ?
N1 Mn1 O1 136.41(10) 2 . ?
O4 Mn1 O1 77.93(7) . 2 ?
O3 Mn1 O1 85.15(10) 2 2 ?
O3 Mn1 O1 93.92(10) . 2 ?
N1 Mn1 O1 136.42(10) . 2 ?
N1 Mn1 O1 67.73(10) 2 2 ?
O1 Mn1 O1 155.86(13) . 2 ?
C2 N1 C6 117.9(3) . . ?
C2 N1 Mn1 121.7(2) . . ?
C6 N1 Mn1 120.4(2) . . ?
C1 O1 Mn1 121.3(2) . . ?
Mn1 O4 H4A 123.4 . . ?
Mn1 O4 H4B 123.4 . . ?
H4A O4 H4B 88.9 . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 115.5(3) . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 C1 113.5(3) . . ?
C3 C2 C1 124.6(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 116.3(3) . . ?
C6 C5 C7 118.3(4) . . ?
C4 C5 C7 125.3(3) . . ?
N1 C6 C5 124.2(4) . . ?
N1 C6 C6 115.3(2) . 2 ?
C5 C6 C6 120.5(2) . 2 ?
C7 C7 C5 121.2(2) 2 . ?
C7 C7 H7 119.4 2 . ?
C5 C7 H7 119.4 . . ?
Mn1 O3 H3C 109.7 . . ?
Mn1 O3 H3B 109.2 . . ?
H3C O3 H3B 110.9 . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.089




####################################################################### 
# 
# 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_xiang02-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2337619'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Co N2 O7, 1.6[H2O]'
_chemical_formula_sum            'C14 H12 Co N2 O7'
_chemical_formula_weight         379.19
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   7.3395(4)
_cell_length_b                   18.7212(12)
_cell_length_c                   46.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6432.8(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8210
_cell_measurement_theta_min      2.9950
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            7801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.443
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -8.00   1.00    6.50    --  -11.27 -57.00  30.00   26
  2  ω    -27.00  62.00   1.00    6.50    --  -11.27  57.00-120.00   89
  3  ω    -12.00  63.00   1.00    6.50    --   11.90  57.00  30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114644000
_diffrn_orient_matrix_UB_12      0.0346073000
_diffrn_orient_matrix_UB_13      0.0058970000
_diffrn_orient_matrix_UB_21      0.0138406500
_diffrn_orient_matrix_UB_22      -0.0153047500
_diffrn_orient_matrix_UB_23      0.0136971000
_diffrn_orient_matrix_UB_31      0.0949442000
_diffrn_orient_matrix_UB_32      -0.0019351500
_diffrn_orient_matrix_UB_33      -0.0027010500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1626
_reflns_number_total             1942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+22.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.375000 0.375000 0.67467(2) 0.01117(15) Uani 1 2 d S T P . .
O002 O 0.6493(2) 0.32296(9) 0.66178(3) 0.0147(4) Uani 1 1 d . . . . .
O003 O 0.2670(3) 0.26986(10) 0.67304(4) 0.0148(4) Uani 1 1 d . . . . .
O004 O 0.8939(2) 0.26181(10) 0.67683(4) 0.0167(4) Uani 1 1 d . . . . .
O005 O 0.375000 0.375000 0.63028(5) 0.0192(6) Uani 1 2 d S T P . .
N007 N 0.5334(3) 0.34528(10) 0.71268(4) 0.0119(4) Uani 1 1 d . . . . .
C008 C 0.4624(3) 0.35839(12) 0.73879(5) 0.0115(5) Uani 1 1 d . . . . .
C009 C 0.7877(3) 0.29002(13) 0.73560(5) 0.0148(5) Uani 1 1 d . . . . .
C00A C 0.6910(3) 0.31138(12) 0.71115(5) 0.0118(5) Uani 1 1 d . . . . .
C00B C 0.7519(3) 0.29733(12) 0.68068(5) 0.0123(5) Uani 1 1 d . . . . .
C00C C 0.5492(3) 0.34055(12) 0.76457(5) 0.0134(5) Uani 1 1 d . . . . .
C00D C 0.7183(3) 0.30539(13) 0.76229(5) 0.0153(5) Uani 1 1 d . . . . .
C00E C 0.4570(4) 0.35865(13) 0.79086(5) 0.0155(5) Uani 1 1 d . . . . .
H009 H 0.899(4) 0.2669(15) 0.7332(6) 0.014(7) Uiso 1 1 d . . . . .
H00E H 0.517(4) 0.3493(14) 0.8079(6) 0.019(7) Uiso 1 1 d . . . . .
H00D H 0.783(4) 0.2922(16) 0.7784(7) 0.027(8) Uiso 1 1 d . . . . .
H005 H 0.289(4) 0.3960(18) 0.6201(7) 0.035(9) Uiso 1 1 d . . . . .
H00A H 0.171(4) 0.2648(17) 0.6732(7) 0.019(9) Uiso 1 1 d . . . . .
H00B H 0.308(5) 0.2505(19) 0.6569(8) 0.047(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O002 2.3168(16) . ?
Co01 O002 2.3168(16) 2 ?
Co01 O003 2.1234(19) 2 ?
Co01 O003 2.1234(19) . ?
Co01 O005 2.078(2) . ?
Co01 N007 2.1971(19) 2 ?
Co01 N007 2.1971(19) . ?
O002 C00B 1.257(3) . ?
O003 H00A 0.71(3) . ?
O003 H00B 0.89(4) . ?
O004 C00B 1.250(3) . ?
O005 H005 0.88(3) . ?
O005 H005 0.88(3) 2 ?
N007 C008 1.351(3) . ?
N007 C00A 1.321(3) . ?
C008 C008 1.425(5) 2 ?
C008 C00C 1.405(3) . ?
C009 C00A 1.405(3) . ?
C009 C00D 1.379(3) . ?
C009 H009 0.93(3) . ?
C00A C00B 1.518(3) . ?
C00C C00D 1.409(4) . ?
C00C C00E 1.445(3) . ?
C00D H00D 0.92(3) . ?
C00E C00E 1.350(5) 2 ?
C00E H00E 0.93(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
O002 Co01 O002 149.81(8) 2 . ?
O003 Co01 O002 93.20(7) 2 . ?
O003 Co01 O002 93.20(7) . 2 ?
O003 Co01 O002 85.72(7) . . ?
O003 Co01 O002 85.72(7) 2 2 ?
O003 Co01 O003 175.88(10) . 2 ?
O003 Co01 N007 89.54(7) 2 2 ?
O003 Co01 N007 93.79(7) . 2 ?
O003 Co01 N007 89.54(7) . . ?
O003 Co01 N007 93.79(7) 2 . ?
O005 Co01 O002 74.90(4) . 2 ?
O005 Co01 O002 74.90(4) . . ?
O005 Co01 O003 87.94(5) . 2 ?
O005 Co01 O003 87.94(5) . . ?
O005 Co01 N007 144.08(5) . 2 ?
O005 Co01 N007 144.08(5) . . ?
N007 Co01 O002 69.18(6) 2 2 ?
N007 Co01 O002 141.01(7) . 2 ?
N007 Co01 O002 69.18(6) . . ?
N007 Co01 O002 141.01(7) 2 . ?
N007 Co01 N007 71.84(10) 2 . ?
C00B O002 Co01 119.83(15) . . ?
Co01 O003 H00A 120(3) . . ?
Co01 O003 H00B 106(2) . . ?
H00A O003 H00B 107(3) . . ?
Co01 O005 H005 123(2) . 2 ?
Co01 O005 H005 123(2) . . ?
H005 O005 H005 114(4) . 2 ?
C008 N007 Co01 118.85(15) . . ?
C00A N007 Co01 122.76(15) . . ?
C00A N007 C008 118.3(2) . . ?
N007 C008 C008 115.24(13) . 2 ?
N007 C008 C00C 124.0(2) . . ?
C00C C008 C008 120.78(14) . 2 ?
C00A C009 H009 118.4(17) . . ?
C00D C009 C00A 119.5(2) . . ?
C00D C009 H009 122.2(17) . . ?
N007 C00A C009 122.3(2) . . ?
N007 C00A C00B 113.07(19) . . ?
C009 C00A C00B 124.6(2) . . ?
O002 C00B C00A 114.8(2) . . ?
O004 C00B O002 126.9(2) . . ?
O004 C00B C00A 118.3(2) . . ?
C008 C00C C00D 116.4(2) . . ?
C008 C00C C00E 117.6(2) . . ?
C00D C00C C00E 125.9(2) . . ?
C009 C00D C00C 119.4(2) . . ?
C009 C00D H00D 119.7(19) . . ?
C00C C00D H00D 120.8(19) . . ?
C00C C00E H00E 117.8(17) . . ?
C00E C00E C00C 121.60(14) 2 . ?
C00E C00E H00E 120.5(17) 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
Co01 O002 C00B O004 172.53(18) . . . . ?
Co01 O002 C00B C00A -6.7(3) . . . . ?
Co01 N007 C008 C008 -0.5(3) . . . 2 ?
Co01 N007 C008 C00C 178.73(17) . . . . ?
Co01 N007 C00A C009 -177.33(17) . . . . ?
Co01 N007 C00A C00B 1.6(3) . . . . ?
N007 C008 C00C C00D -1.6(4) . . . . ?
N007 C008 C00C C00E 179.4(2) . . . . ?
N007 C00A C00B O002 3.5(3) . . . . ?
N007 C00A C00B O004 -175.8(2) . . . . ?
C008 N007 C00A C009 -1.3(3) . . . . ?
C008 N007 C00A C00B 177.64(19) . . . . ?
C008 C008 C00C C00D 177.6(3) 2 . . . ?
C008 C008 C00C C00E -1.4(4) 2 . . . ?
C008 C00C C00D C009 -0.6(4) . . . . ?
C008 C00C C00E C00E 0.2(4) . . . 2 ?
C009 C00A C00B O002 -177.6(2) . . . . ?
C009 C00A C00B O004 3.1(4) . . . . ?
C00A N007 C008 C008 -176.7(2) . . . 2 ?
C00A N007 C008 C00C 2.5(3) . . . . ?
C00A C009 C00D C00C 1.7(4) . . . . ?
C00D C009 C00A N007 -0.8(4) . . . . ?
C00D C009 C00A C00B -179.6(2) . . . . ?
C00D C00C C00E C00E -178.8(3) . . . 2 ?
C00E C00C C00D C009 178.4(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 272 electrons were 
found in a volume of 992Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.6[H2O] per Asymmetric Unit 
which account for 256 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.047 0.625 0.125 124 34 '3.2 H2O'
2 -0.096 0.125 0.125 124 34 '3.2 H2O'
3 -0.015 0.875 0.375 124 34 '3.2 H2O'
4 0.028 0.375 0.375 124 34 '3.2 H2O'
5 -0.047 0.125 0.625 124 34 '3.2 H2O'
6 -0.096 0.625 0.625 124 34 '3.2 H2O'
7 -0.015 0.375 0.875 124 34 '3.2 H2O'
8 0.028 0.875 0.875 124 34 '3.2 H2O'

_platon_squeeze_void_probe_radius 1.20
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_mn02
_database_code_depnum_ccdc_archive 'CCDC 2337621'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Mn N10 O3'
_chemical_formula_sum            'C14 H16 Mn N10 O3'
_chemical_formula_weight         427.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 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'
'-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                   7.3951(7)
_cell_length_b                   13.2844(12)
_cell_length_c                   16.8246(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.858(9)
_cell_angle_gamma                90
_cell_volume                     1646.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.0280
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  76.00   1.00    6.00    --   11.74  77.00 -30.00   88
  2  ω    -61.00  38.00   1.00    6.00    --   11.74 -77.00-150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0539585000
_diffrn_orient_matrix_UB_12      -0.0332116000
_diffrn_orient_matrix_UB_13      0.0210950000
_diffrn_orient_matrix_UB_21      -0.0327487500
_diffrn_orient_matrix_UB_22      0.0413994500
_diffrn_orient_matrix_UB_23      0.0211960500
_diffrn_orient_matrix_UB_31      -0.0726545000
_diffrn_orient_matrix_UB_32      0.0059303000
_diffrn_orient_matrix_UB_33      -0.0299194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1446
_reflns_number_total             2039
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.054
_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)+(0.0782P)²+3.0426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C7 = O1A-C7A
 1.43 with sigma of 0.02
 C7-C8 = C7A-C8A
 1.54 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.01
 O1-C8 = O1A-C8A
 2.426 with sigma of 0.04
 C7-H1
 1.871155 with sigma of 0.02
 Mn1-H1
 2.946367 with sigma of 0.02
 Mn1-O1A \\sim Mn1-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C7 \\sim C8 \\sim O1A \\sim C7A \\sim C8A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Mn1, O1, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mn1, O1A, C7A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O1A)=Sof(H1A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=0.5*(1-FVAR(2))
 Sof(O1)=Sof(H1)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 0.5*FVAR(2)
6.a Riding coordinates:
 O1(H1), O2(H2), O3(H3), C8(H8A,H8B,H8C), O1A(H1A), C8A(H8AA,H8AB,H8AC)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48771(10) 0.500000 0.26238(5) 0.0161(3) Uani 1 2 d DS T P . .
O1 O 0.6844(13) 0.500000 0.1581(5) 0.055(2) Uani 0.619(10) 2 d DS TU P A 1
H1 H 0.795498 0.500000 0.164526 0.083 Uiso 0.619(10) 2 d DR U P A 1
O2 O 0.2189(5) 0.500000 0.1978(2) 0.0205(8) Uani 1 2 d S T P A .
H2 H 0.154995 0.447700 0.201328 0.031 Uiso 1 1 d R U . . .
O3 O 0.7531(5) 0.500000 0.3303(2) 0.0205(9) Uani 1 2 d S T P A .
H3 H 0.816657 0.447600 0.324128 0.031 Uiso 1 1 d R U . . .
N1 N 0.5166(4) 0.3295(2) 0.23562(18) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.5813(4) 0.2717(2) 0.1788(2) 0.0189(7) Uani 1 1 d . . . . .
N3 N 0.5609(4) 0.1768(2) 0.1982(2) 0.0204(7) Uani 1 1 d . . . . .
N4 N 0.4821(4) 0.1700(2) 0.26694(19) 0.0191(7) Uani 1 1 d . . . . .
N5 N 0.3743(4) 0.4027(2) 0.36550(18) 0.0143(7) Uani 1 1 d . . . . .
C1 C 0.4579(5) 0.2655(3) 0.2887(2) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.3790(4) 0.3009(3) 0.3603(2) 0.0153(8) Uani 1 1 d . . . . .
C3 C 0.3154(5) 0.2388(3) 0.4183(2) 0.0200(8) Uani 1 1 d . . . . .
H3A H 0.319553 0.169190 0.413140 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2464(5) 0.2820(3) 0.4834(2) 0.0203(8) Uani 1 1 d . . . . .
H4 H 0.203240 0.241946 0.523012 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2418(5) 0.3860(3) 0.4895(2) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.196357 0.416496 0.533368 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3064(5) 0.4447(3) 0.4288(2) 0.0154(8) Uani 1 1 d . . . . .
C7 C 0.6246(19) 0.500000 0.0755(7) 0.077(3) Uani 0.619(10) 2 d DS TU P A 1
H7A H 0.553337 0.559518 0.060968 0.093 Uiso 0.310(5) 1 calc R U P A 1
H7B H 0.553337 0.440482 0.060968 0.093 Uiso 0.310(5) 1 calc R U P A 1
C8 C 0.813(2) 0.500000 0.0341(10) 0.082(4) Uani 0.619(10) 2 d DS TU P A 1
H8A H 0.882437 0.559000 0.049752 0.123 Uiso 0.310(5) 1 d R U P A 1
H8B H 0.882437 0.441000 0.049752 0.123 Uiso 0.310(5) 1 d R U P A 1
H8C H 0.786397 0.500000 -0.022698 0.123 Uiso 0.619(10) 2 d R U P A 1
O1A O 0.594(3) 0.500000 0.1369(9) 0.069(3) Uani 0.381(10) 2 d DS TU P A 2
H1A H 0.505471 0.500000 0.104228 0.103 Uiso 0.381(10) 2 d R U P A 2
C7A C 0.754(3) 0.500000 0.0978(12) 0.074(3) Uani 0.381(10) 2 d DS TU P A 2
H7AA H 0.826102 0.440715 0.112332 0.089 Uiso 0.190(5) 1 calc R U P A 2
H7AB H 0.826102 0.559285 0.112332 0.089 Uiso 0.190(5) 1 calc R U P A 2
C8A C 0.694(4) 0.500000 0.0025(12) 0.091(5) Uani 0.381(10) 2 d DS TU P A 2
H8AA H 0.621924 0.441000 -0.009382 0.137 Uiso 0.190(5) 1 d R U P A 2
H8AB H 0.621924 0.559000 -0.009382 0.137 Uiso 0.190(5) 1 d R U P A 2
H8AC H 0.796134 0.500000 -0.029172 0.137 Uiso 0.381(10) 2 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.372(8) . ?
Mn1 O2 2.183(4) . ?
Mn1 O3 2.185(4) . ?
Mn1 N1 2.323(3) . ?
Mn1 N1 2.323(3) 6_565 ?
Mn1 N5 2.373(3) . ?
Mn1 N5 2.373(3) 6_565 ?
Mn1 O1A 2.315(13) . ?
O1 H1 0.8199 . ?
O1 C7 1.422(12) . ?
O2 H2 0.8453 . ?
O2 H2 0.8453 6_565 ?
O3 H3 0.8512 . ?
O3 H3 0.8511 6_565 ?
N1 N2 1.345(4) . ?
N1 C1 1.331(5) . ?
N2 N3 1.314(4) . ?
N3 N4 1.342(5) . ?
N4 C1 1.337(5) . ?
N5 C2 1.355(4) . ?
N5 C6 1.338(5) . ?
C1 C2 1.461(5) . ?
C2 C3 1.390(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(5) . ?
C6 C6 1.470(7) 6_565 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.611(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1A H1A 0.8196 . ?
O1A C7A 1.402(17) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.626(18) . ?
C8A H8AA 0.9599 . ?
C8A H8AB 0.9599 . ?
C8A H8AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 N5 144.85(11) . 6_565 ?
O1 Mn1 N5 144.85(11) . . ?
O2 Mn1 O1 102.8(3) . . ?
O2 Mn1 O3 178.36(14) . . ?
O2 Mn1 N1 89.90(8) . 6_565 ?
O2 Mn1 N1 89.90(8) . . ?
O2 Mn1 N5 90.05(11) . 6_565 ?
O2 Mn1 N5 90.05(11) . . ?
O2 Mn1 O1A 84.9(5) . . ?
O3 Mn1 O1 78.9(3) . . ?
O3 Mn1 N1 90.46(8) . . ?
O3 Mn1 N1 90.46(8) . 6_565 ?
O3 Mn1 N5 88.58(11) . . ?
O3 Mn1 N5 88.58(11) . 6_565 ?
O3 Mn1 O1A 96.7(5) . . ?
N1 Mn1 O1 77.55(8) 6_565 . ?
N1 Mn1 O1 77.55(8) . . ?
N1 Mn1 N1 154.41(16) 6_565 . ?
N1 Mn1 N5 69.78(10) 6_565 6_565 ?
N1 Mn1 N5 135.81(11) 6_565 . ?
N1 Mn1 N5 69.78(10) . . ?
N1 Mn1 N5 135.81(11) . 6_565 ?
N5 Mn1 N5 66.03(14) 6_565 . ?
O1A Mn1 N1 77.25(8) . . ?
O1A Mn1 N5 146.65(10) . . ?
Mn1 O1 H1 124.9 . . ?
C7 O1 Mn1 124.3(8) . . ?
C7 O1 H1 110.8 . . ?
Mn1 O2 H2 117.1 . . ?
Mn1 O2 H2 117.11(4) . 6_565 ?
H2 O2 H2 110.6 . 6_565 ?
Mn1 O3 H3 114.7 . . ?
Mn1 O3 H3 114.67(4) . 6_565 ?
H3 O3 H3 109.7 . 6_565 ?
N2 N1 Mn1 137.6(2) . . ?
C1 N1 Mn1 116.9(2) . . ?
C1 N1 N2 105.5(3) . . ?
N3 N2 N1 108.4(3) . . ?
N2 N3 N4 110.2(3) . . ?
C1 N4 N3 104.5(3) . . ?
C2 N5 Mn1 118.9(2) . . ?
C6 N5 Mn1 122.3(2) . . ?
C6 N5 C2 118.7(3) . . ?
N1 C1 N4 111.3(3) . . ?
N1 C1 C2 121.6(3) . . ?
N4 C1 C2 127.1(4) . . ?
N5 C2 C1 112.8(3) . . ?
N5 C2 C3 122.3(3) . . ?
C3 C2 C1 124.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
N5 C6 C5 121.5(3) . . ?
N5 C6 C6 114.7(2) . 6_565 ?
C5 C6 C6 123.9(2) . 6_565 ?
O1 C7 H7A 111.3 . . ?
O1 C7 H7B 111.3 . . ?
O1 C7 C8 102.3(10) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C7 C8 H8C 108.4 . . ?
C7 C8 H7AA 67.7(9) . 6_565 ?
C7 C8 H7AB 67.7(9) . 6_565 ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8A C8 H7AA 49.6 . 6_565 ?
H8A C8 H7AB 101.1 . 6_565 ?
H8B C8 H8C 109.5 . . ?
H8B C8 H7AA 101.1 . 6_565 ?
H8B C8 H7AB 49.6 . 6_565 ?
H8C C8 H7AA 148.1 . 6_565 ?
H8C C8 H7AB 148.1 . 6_565 ?
Mn1 O1A H1A 107.3 . . ?
C7A O1A Mn1 142.6(15) . . ?
C7A O1A H1A 110.1 . . ?
H8A C7A H8B 62.3 6_565 6_565 ?
O1A C7A H7AA 110.3 . . ?
O1A C7A H7AB 110.3 . . ?
O1A C7A C8A 107.0(18) . . ?
H7AA C7A H7AB 108.6 . . ?
C8A C7A H7AA 110.3 . . ?
C8A C7A H7AB 110.3 . . ?
C7A C8A H8AA 107.8 . . ?
C7A C8A H8AB 107.8 . . ?
C7A C8A H8AC 112.7 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

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
O2 H2 N4 0.85 1.96 2.795(4) 168.3 7 yes
O3 H3 N3 0.85 1.94 2.783(4) 173.5 7_655 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 O1 C7 C8 180.000(1) . . . . ?
Mn1 N1 N2 N3 179.1(3) . . . . ?
Mn1 N1 C1 N4 -179.8(2) . . . . ?
Mn1 N1 C1 C2 0.0(4) . . . . ?
Mn1 N5 C2 C1 0.3(4) . . . . ?
Mn1 N5 C2 C3 179.9(3) . . . . ?
Mn1 N5 C6 C5 -179.3(2) . . . . ?
Mn1 N5 C6 C6 0.5(3) . . . 6_565 ?
Mn1 O1A C7A C8A 180.000(2) . . . . ?
N1 N2 N3 N4 0.5(4) . . . . ?
N1 C1 C2 N5 -0.2(5) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N2 N1 C1 N4 -0.5(4) . . . . ?
N2 N1 C1 C2 179.4(3) . . . . ?
N2 N3 N4 C1 -0.7(4) . . . . ?
N3 N4 C1 N1 0.8(4) . . . . ?
N3 N4 C1 C2 -179.1(3) . . . . ?
N4 C1 C2 N5 179.6(3) . . . . ?
N4 C1 C2 C3 0.0(6) . . . . ?
N5 C2 C3 C4 -0.4(5) . . . . ?
C1 N1 N2 N3 0.0(3) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C2 N5 C6 C5 0.4(5) . . . . ?
C2 N5 C6 C6 -179.7(2) . . . 6_565 ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N5 -0.7(5) . . . . ?
C4 C5 C6 C6 179.4(2) . . . 6_565 ?
C6 N5 C2 C1 -179.5(3) . . . . ?
C6 N5 C2 C3 0.1(5) . . . . ?

_olex2_date_sample_data_collection 2019-11-14
_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_xiang0827
_database_code_depnum_ccdc_archive 'CCDC 2337620'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Mn N2 O7, 2.5(H2 O)'
_chemical_formula_sum            'C12 H17 Mn N2 O9.50'
_chemical_formula_weight         396.21
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   45.842(3)
_cell_length_b                   18.4301(9)
_cell_length_c                   7.4950(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6332.3(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      72.7730
_cell_measurement_theta_min      3.8110
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    7.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8290
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.882
_diffrn_reflns_theta_min         3.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    2.00    --  -40.73  57.00 -60.00   99
  2  ω    -63.00  32.00   1.00    2.00    --  -40.73  57.00  60.00   95
  3  ω    -91.00  -2.00   1.00    2.00    --  -40.73 125.00  60.00   89
  4  ω   -110.00 -17.00   1.00    2.00    --  -40.73 -57.00 150.00   93
  5  ω     53.00  80.00   1.00    2.00    --   40.73-125.00 -30.00   27
  6  ω     36.00 126.00   1.00    3.00    --  107.58 -77.00 -90.00   90
  7  ω     79.00 105.00   1.00    1.00    --  107.58 -94.00   0.00   26
  8  ω     79.00 106.00   1.00    1.00    --  107.58 -94.00  30.00   27
  9  ω     52.00 108.00   1.00    1.00    --  107.58 -94.00 120.00   56
 10  ω     42.00 133.00   1.00    1.00    --  107.58 -45.00   0.00   91
 11  ω     76.00 122.00   1.00    1.00    --  107.58-125.00-120.00   46
 12  ω     41.00 126.00   1.00    1.00    --  107.58 -45.00 -90.00   85
 13  ω    113.00 175.00   1.00    1.00    --  107.58  49.00  82.00   62
 14  ω     45.00 109.00   1.00    1.00    --  107.58 -45.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073560000
_diffrn_orient_matrix_UB_12      0.0776843000
_diffrn_orient_matrix_UB_13      -0.0613490000
_diffrn_orient_matrix_UB_21      -0.0317865000
_diffrn_orient_matrix_UB_22      0.0231976000
_diffrn_orient_matrix_UB_23      0.0349409000
_diffrn_orient_matrix_UB_31      0.0080862000
_diffrn_orient_matrix_UB_32      0.0204598000
_diffrn_orient_matrix_UB_33      0.1929666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.406
_reflns_Friedel_fraction_full    0.510
_reflns_Friedel_fraction_max     0.468
_reflns_number_gt                2123
_reflns_number_total             2394
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.103
_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)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 H9A-H9B
 1.34 with sigma of 0.04
 H10A-H10B
 1.34 with sigma of 0.04
 H8A-H8B
 1.34 with sigma of 0.04
 Mn1-H2B \\sim Mn1-H2A
 with sigma of 0.02
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O1(H1A), O1(H1B), O2(H2A), O2(H2B), O3(H3A), O3(H3B), O8(H8A), O8(H8B),
 O9(H9A), O9(H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.45339(2) 0.70276(5) 0.49918(10) 0.0246(2) Uani 1 1 d D . . . .
O1 O 0.45913(9) 0.5986(2) 0.3623(5) 0.0376(10) Uani 1 1 d . . . . .
H1A H 0.472639 0.574605 0.412811 0.056 Uiso 1 1 d R U . . .
H1B H 0.465419 0.606075 0.257161 0.056 Uiso 1 1 d R U . . .
O2 O 0.44510(9) 0.8047(2) 0.6410(6) 0.0339(9) Uani 1 1 d . . . . .
H2A H 0.445506 0.849839 0.617697 0.051 Uiso 1 1 d DR U . . .
H2B H 0.439916 0.802499 0.749757 0.051 Uiso 1 1 d DR U . . .
O3 O 0.49923(9) 0.7349(3) 0.4684(5) 0.0403(11) Uani 1 1 d . . . . .
H3A H 0.507797 0.731950 0.568683 0.060 Uiso 1 1 d R U . . .
H3B H 0.500067 0.779689 0.441613 0.060 Uiso 1 1 d R U . . .
O4 O 0.45428(8) 0.7555(2) 0.2174(5) 0.0322(10) Uani 1 1 d . . . . .
O5 O 0.47483(8) 0.6525(2) 0.7516(5) 0.0311(9) Uani 1 1 d . . . . .
O6 O 0.42839(9) 0.7977(2) -0.0136(6) 0.0414(10) Uani 1 1 d . . . . .
O7 O 0.46919(9) 0.5862(2) 0.9992(6) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.40663(10) 0.7130(2) 0.3847(6) 0.0223(9) Uani 1 1 d . . . . .
N2 N 0.41833(10) 0.6524(3) 0.6879(6) 0.0257(10) Uani 1 1 d . . . . .
C1 C 0.43075(13) 0.7685(3) 0.1339(7) 0.0278(12) Uani 1 1 d . . . . .
C2 C 0.40289(12) 0.7455(3) 0.2290(8) 0.0269(12) Uani 1 1 d . . . . .
C3 C 0.37567(13) 0.7579(3) 0.1536(8) 0.0322(13) Uani 1 1 d . . . . .
H3 H 0.373771 0.780883 0.043741 0.039 Uiso 1 1 calc R U . . .
C4 C 0.35128(12) 0.7346(3) 0.2492(9) 0.0355(13) Uani 1 1 d . . . . .
H4 H 0.332662 0.742122 0.203489 0.043 Uiso 1 1 calc R U . . .
C5 C 0.35485(13) 0.7006(3) 0.4112(8) 0.0305(13) Uani 1 1 d . . . . .
H5 H 0.338768 0.684099 0.475040 0.037 Uiso 1 1 calc R U . . .
C6 C 0.38322(11) 0.6912(3) 0.4782(7) 0.0256(12) Uani 1 1 d . . . . .
C7 C 0.38984(12) 0.6573(3) 0.6510(7) 0.0261(11) Uani 1 1 d . . . . .
C9 C 0.37777(13) 0.5992(3) 0.9251(8) 0.0342(14) Uani 1 1 d . . . . .
H9 H 0.364001 0.581566 1.005220 0.041 Uiso 1 1 calc R U . . .
C10 C 0.40738(13) 0.5924(3) 0.9633(7) 0.0315(14) Uani 1 1 d . . . . .
H10 H 0.413843 0.569924 1.067112 0.038 Uiso 1 1 calc R U . . .
C11 C 0.42688(12) 0.6210(3) 0.8390(7) 0.0258(12) Uani 1 1 d . . . . .
C12 C 0.45965(13) 0.6192(3) 0.8662(8) 0.0284(12) Uani 1 1 d . . . . .
C13 C 0.36886(12) 0.6316(3) 0.7706(9) 0.0312(12) Uani 1 1 d . . . . .
H13 H 0.349100 0.636504 0.745254 0.037 Uiso 1 1 calc R U . . .
O8 O 0.53562(15) 0.5777(4) 0.6472(14) 0.122(3) Uani 1 1 d D . . . .
H8A H 0.533102 0.576058 0.759457 0.183 Uiso 1 1 d DR U . . .
H8B H 0.550062 0.605988 0.633047 0.183 Uiso 1 1 d DR U . . .
O9 O 0.500000 0.500000 0.4715(14) 0.104(3) Uani 1 2 d DS T P . .
H9A H 0.489790 0.473820 0.540869 0.156 Uiso 0.5 1 d DR U P . .
H9B H 0.510210 0.526180 0.540869 0.156 Uiso 0.5 1 d DR U P . .
O10 O 0.52822(14) 0.5726(4) 0.0163(16) 0.107(3) Uani 1 1 d D . . . .
H10A H 0.5098(9) 0.583(6) 0.027(18) 0.160 Uiso 1 1 d D U . . .
H10B H 0.531(3) 0.537(5) 0.091(15) 0.160 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.193(4) . ?
Mn1 O2 2.192(4) . ?
Mn1 O3 2.196(4) . ?
Mn1 O4 2.325(4) . ?
Mn1 O5 2.325(4) . ?
Mn1 N1 2.316(4) . ?
Mn1 N2 2.333(4) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8498 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 C1 1.270(7) . ?
O5 C12 1.264(7) . ?
O6 C1 1.234(7) . ?
O7 C12 1.247(7) . ?
N1 C2 1.323(7) . ?
N1 C6 1.343(7) . ?
N2 C7 1.338(7) . ?
N2 C11 1.331(7) . ?
C1 C2 1.523(8) . ?
C2 C3 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(8) . ?
C6 C7 1.469(8) . ?
C7 C13 1.397(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(8) . ?
C9 C13 1.366(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(7) . ?
C11 C12 1.516(8) . ?
C13 H13 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8494 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.87(2) . ?
O10 H10B 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 94.14(17) . . ?
O1 Mn1 O4 86.48(15) . . ?
O1 Mn1 O5 88.91(15) . . ?
O1 Mn1 N1 90.52(15) . . ?
O1 Mn1 N2 91.05(16) . . ?
O2 Mn1 O1 176.63(16) . . ?
O2 Mn1 O3 89.17(17) . . ?
O2 Mn1 O4 94.90(15) . . ?
O2 Mn1 O5 91.17(15) . . ?
O2 Mn1 N1 87.10(16) . . ?
O2 Mn1 N2 85.84(16) . . ?
O3 Mn1 O4 76.98(14) . . ?
O3 Mn1 O5 77.79(14) . . ?
O3 Mn1 N1 145.55(16) . . ?
O3 Mn1 N2 146.13(16) . . ?
O4 Mn1 N2 136.80(15) . . ?
O5 Mn1 O4 153.94(13) . . ?
O5 Mn1 N2 68.86(14) . . ?
N1 Mn1 O4 69.25(14) . . ?
N1 Mn1 O5 136.49(14) . . ?
N1 Mn1 N2 67.65(15) . . ?
Mn1 O1 H1A 109.5 . . ?
Mn1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
Mn1 O2 H2A 137.3 . . ?
Mn1 O2 H2B 118.2 . . ?
H2A O2 H2B 104.5 . . ?
Mn1 O3 H3A 109.4 . . ?
Mn1 O3 H3B 109.3 . . ?
H3A O3 H3B 104.5 . . ?
C1 O4 Mn1 120.8(3) . . ?
C12 O5 Mn1 120.9(3) . . ?
C2 N1 Mn1 118.9(3) . . ?
C2 N1 C6 119.5(5) . . ?
C6 N1 Mn1 121.4(3) . . ?
C7 N2 Mn1 121.3(3) . . ?
C11 N2 Mn1 119.1(4) . . ?
C11 N2 C7 119.5(5) . . ?
O4 C1 C2 115.4(5) . . ?
O6 C1 O4 126.7(5) . . ?
O6 C1 C2 117.9(5) . . ?
N1 C2 C1 115.5(5) . . ?
N1 C2 C3 123.4(5) . . ?
C3 C2 C1 121.1(5) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.4(5) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.0(5) . . ?
N1 C6 C7 115.0(5) . . ?
C5 C6 C7 124.0(5) . . ?
N2 C7 C6 114.4(5) . . ?
N2 C7 C13 121.1(5) . . ?
C13 C7 C6 124.6(5) . . ?
C10 C9 H9 119.8 . . ?
C13 C9 H9 119.8 . . ?
C13 C9 C10 120.3(5) . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117.0(5) . . ?
C11 C10 H10 121.5 . . ?
N2 C11 C10 123.0(5) . . ?
N2 C11 C12 114.5(5) . . ?
C10 C11 C12 122.5(5) . . ?
O5 C12 C11 116.3(5) . . ?
O7 C12 O5 125.9(5) . . ?
O7 C12 C11 117.7(5) . . ?
C7 C13 H13 120.4 . . ?
C9 C13 C7 119.1(5) . . ?
C9 C13 H13 120.4 . . ?
H8A O8 H8B 104.5 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 103(5) . . ?

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
O1 H1A O9 0.85 1.91 2.735(5) 162.6 . yes
O1 H1B O7 0.85 1.98 2.769(6) 155.0 1_554 yes
O2 H2A O10 0.85 2.02 2.735(8) 141.6 6_665 yes
O2 H2B O6 0.85 1.85 2.703(6) 179.7 1_556 yes
O3 H3A O4 0.85 2.08 2.838(6) 148.6 6_665 yes
O3 H3B O5 0.85 2.22 2.892(6) 136.3 6_664 yes
O8 H8A O10 0.85 1.94 2.789(16) 178.8 1_556 yes
O9 H9A O8 0.85 1.70 2.540(10) 168.7 2_665 yes
O9 H9B O8 0.85 1.70 2.540(10) 168.7 . yes
O10 H10A O7 0.87(2) 1.87(5) 2.721(7) 164(13) 1_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 O4 C1 O6 178.1(5) . . . . ?
Mn1 O4 C1 C2 -1.5(7) . . . . ?
Mn1 O5 C12 O7 174.8(4) . . . . ?
Mn1 O5 C12 C11 -6.0(7) . . . . ?
Mn1 N1 C2 C1 4.2(6) . . . . ?
Mn1 N1 C2 C3 -176.3(4) . . . . ?
Mn1 N1 C6 C5 177.1(4) . . . . ?
Mn1 N1 C6 C7 -3.2(6) . . . . ?
Mn1 N2 C7 C6 4.6(6) . . . . ?
Mn1 N2 C7 C13 -175.4(4) . . . . ?
Mn1 N2 C11 C10 177.0(4) . . . . ?
Mn1 N2 C11 C12 -2.4(6) . . . . ?
O4 C1 C2 N1 -1.8(7) . . . . ?
O4 C1 C2 C3 178.8(5) . . . . ?
O6 C1 C2 N1 178.5(5) . . . . ?
O6 C1 C2 C3 -0.9(8) . . . . ?
N1 C2 C3 C4 0.1(9) . . . . ?
N1 C6 C7 N2 -0.9(7) . . . . ?
N1 C6 C7 C13 179.2(5) . . . . ?
N2 C7 C13 C9 -1.8(9) . . . . ?
N2 C11 C12 O5 5.5(7) . . . . ?
N2 C11 C12 O7 -175.3(5) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 N1 C6 C5 1.8(8) . . . . ?
C2 N1 C6 C7 -178.6(5) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 N1 -1.9(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C5 C6 C7 N2 178.8(5) . . . . ?
C5 C6 C7 C13 -1.2(9) . . . . ?
C6 N1 C2 C1 179.7(5) . . . . ?
C6 N1 C2 C3 -0.9(8) . . . . ?
C6 C7 C13 C9 178.1(5) . . . . ?
C7 N2 C11 C10 -0.1(8) . . . . ?
C7 N2 C11 C12 -179.6(5) . . . . ?
C9 C10 C11 N2 -1.1(8) . . . . ?
C9 C10 C11 C12 178.2(5) . . . . ?
C10 C9 C13 C7 0.5(9) . . . . ?
C10 C11 C12 O5 -174.0(5) . . . . ?
C10 C11 C12 O7 5.3(8) . . . . ?
C11 N2 C7 C6 -178.3(5) . . . . ?
C11 N2 C7 C13 1.7(8) . . . . ?
C13 C9 C10 C11 0.9(9) . . . . ?

_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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.692
