# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_am350mnbase_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2331159'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Mn N2 O4, 1[H2O]'
_chemical_formula_sum            'C12 H13 Mn N2 O4'
_chemical_formula_weight         304.18
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   13.0025(11)
_cell_length_b                   14.8905(12)
_cell_length_c                   14.8729(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.647(2)
_cell_angle_gamma                90
_cell_volume                     2876.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9191.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31723
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2230
_reflns_number_total             2541
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.027
_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)+(0.0431P)²+6.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0988
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.21243(3) 0.46451(2) 0.32494(2) 0.03716(15) Uani 1 1 d . . . . .
O1 O 0.35139(14) 0.50363(13) 0.28727(13) 0.0473(5) Uani 1 1 d . . . . .
N1 N 0.28999(15) 0.38748(14) 0.42077(14) 0.0377(5) Uani 1 1 d . . . . .
N2 N 0.24148(17) 0.56038(14) 0.42761(15) 0.0418(5) Uani 1 1 d . . . . .
O2 O 0.11113(19) 0.58491(16) 0.19059(15) 0.0675(6) Uani 1 1 d . . . . .
O3 O 0.01032(17) 0.41471(18) 0.39024(19) 0.0781(8) Uani 1 1 d . . . . .
O4 O 0.1911(2) 0.32014(16) 0.18991(17) 0.0858(8) Uani 1 1 d . . . . .
C5 C 0.29558(19) 0.42278(18) 0.50421(17) 0.0409(6) Uani 1 1 d . . . . .
C1 C 0.3379(2) 0.30875(19) 0.4075(2) 0.0466(6) Uani 1 1 d . . . . .
H1 H 0.335204 0.284058 0.349974 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2413(2) 0.51054(19) 0.51378(18) 0.0468(6) Uani 1 1 d . . . . .
H6A H 0.171023 0.500062 0.530232 0.056 Uiso 1 1 calc R U . . .
H6B H 0.275750 0.545754 0.561074 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1504(2) 0.53980(18) 0.24403(19) 0.0448(6) Uani 1 1 d . . . . .
C2 C 0.3907(2) 0.2636(2) 0.4756(2) 0.0557(8) Uani 1 1 d . . . . .
H2 H 0.422939 0.209264 0.464160 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2011(2) 0.3764(2) 0.2422(2) 0.0517(7) Uani 1 1 d . . . . .
C4 C 0.3479(2) 0.3804(2) 0.5750(2) 0.0540(7) Uani 1 1 d . . . . .
H4 H 0.351153 0.406323 0.631916 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3953(2) 0.2993(2) 0.5606(2) 0.0593(8) Uani 1 1 d . . . . .
H3 H 0.429802 0.269267 0.607789 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0898(2) 0.43385(19) 0.3653(2) 0.0485(7) Uani 1 1 d . . . . .
C8 C 0.1659(3) 0.6352(2) 0.4304(2) 0.0604(8) Uani 1 1 d . . . . .
H8A H 0.179487 0.670198 0.483903 0.091 Uiso 1 1 calc R U . . .
H8B H 0.097466 0.611095 0.430813 0.091 Uiso 1 1 calc R U . . .
H8C H 0.172008 0.672698 0.378429 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3473(2) 0.5976(2) 0.4152(2) 0.0542(7) Uani 1 1 d . . . . .
H7A H 0.350312 0.659762 0.434559 0.065 Uiso 1 1 calc R U . . .
H7B H 0.397725 0.563772 0.451515 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3709(3) 0.5912(2) 0.3189(2) 0.0602(8) Uani 1 1 d . . . . .
H9A H 0.328790 0.633664 0.284162 0.072 Uiso 1 1 calc R U . . .
H9B H 0.442649 0.606290 0.311624 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0029(19) . ?
Mn1 N1 2.057(2) . ?
Mn1 N2 2.112(2) . ?
Mn1 C10 1.807(3) . ?
Mn1 C12 1.800(3) . ?
Mn1 C11 1.789(3) . ?
O1 C9 1.406(4) . ?
N1 C5 1.347(3) . ?
N1 C1 1.347(3) . ?
N2 C6 1.481(3) . ?
N2 C8 1.488(4) . ?
N2 C7 1.503(4) . ?
O2 C10 1.143(3) . ?
O3 C11 1.150(4) . ?
O4 C12 1.147(4) . ?
C5 C6 1.495(4) . ?
C5 C4 1.380(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(5) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.482(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 N1 86.34(8) . . ?
O1 Mn1 N2 82.65(8) . . ?
N1 Mn1 N2 79.06(8) . . ?
C10 Mn1 O1 90.79(11) . . ?
C10 Mn1 N1 175.37(11) . . ?
C10 Mn1 N2 96.98(11) . . ?
C12 Mn1 O1 93.86(12) . . ?
C12 Mn1 N1 95.15(11) . . ?
C12 Mn1 N2 173.39(11) . . ?
C12 Mn1 C10 88.66(12) . . ?
C11 Mn1 O1 176.18(11) . . ?
C11 Mn1 N1 92.37(10) . . ?
C11 Mn1 N2 93.58(11) . . ?
C11 Mn1 C10 90.26(12) . . ?
C11 Mn1 C12 89.84(14) . . ?
C9 O1 Mn1 109.12(16) . . ?
C5 N1 Mn1 115.14(17) . . ?
C1 N1 Mn1 126.80(19) . . ?
C1 N1 C5 118.0(2) . . ?
C6 N2 Mn1 106.24(16) . . ?
C6 N2 C8 108.9(2) . . ?
C6 N2 C7 109.2(2) . . ?
C8 N2 Mn1 115.51(19) . . ?
C8 N2 C7 109.7(2) . . ?
C7 N2 Mn1 107.15(16) . . ?
N1 C5 C6 115.0(2) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 123.1(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
N2 C6 C5 109.7(2) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O2 C10 Mn1 177.5(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
O4 C12 Mn1 178.2(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O3 C11 Mn1 179.1(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C7 N2 109.1(2) . . ?
C9 C7 H7A 109.9 . . ?
C9 C7 H7B 109.9 . . ?
O1 C9 C7 109.9(3) . . ?
O1 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?

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
Mn1 O1 C9 C7 48.1(3) . . . . ?
Mn1 N1 C5 C6 2.0(3) . . . . ?
Mn1 N1 C5 C4 -177.9(2) . . . . ?
Mn1 N1 C1 C2 177.9(2) . . . . ?
Mn1 N2 C6 C5 40.8(2) . . . . ?
Mn1 N2 C7 C9 27.6(3) . . . . ?
N1 C5 C6 N2 -29.6(3) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N2 C7 C9 O1 -50.6(4) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C1 N1 C5 C6 179.5(2) . . . . ?
C1 N1 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C6 N2 C7 C9 142.3(3) . . . . ?
C6 C5 C4 C3 179.6(3) . . . . ?
C4 C5 C6 N2 150.3(3) . . . . ?
C8 N2 C6 C5 165.8(2) . . . . ?
C8 N2 C7 C9 -98.5(3) . . . . ?
C7 N2 C6 C5 -74.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.156 0.250 85.1 25.6 '2 H2O'
2 0.000 0.156 0.750 85.1 25.6 '2 H2O'
3 0.000 0.271 0.250 8.0 0.0 ?
4 0.000 0.729 0.750 8.0 0.0 ?
5 0.500 0.344 0.250 85.1 25.4 '2 H2O'
6 0.500 0.656 0.750 85.1 25.4 '2 H2O'
7 0.500 0.229 0.750 8.0 0.0 ?
8 0.500 0.771 0.250 8.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nno-1_a
_database_code_depnum_ccdc_archive 'CCDC 2331160'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 Mn N2 O4, Br'
_chemical_formula_sum            'C11 H12 Br Mn N2 O4'
_chemical_formula_weight         371.08
_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'
Br Br -0.2901 2.4595 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.963(5)
_cell_length_b                   21.994(12)
_cell_length_c                   8.314(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.60(2)
_cell_angle_gamma                90
_cell_volume                     1439.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2100
_reflns_number_total             2535
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.030
_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)+(0.0522P)²+9.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1B,H1C)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.20856(11) 0.60211(4) 0.12556(11) 0.0394(3) Uani 1 1 d . . . . .
Br1 Br 0.22148(15) 0.68300(6) 0.62420(10) 0.1021(5) Uani 1 1 d . . . . .
O1 O 0.1485(6) 0.6785(2) 0.2522(6) 0.0490(11) Uani 1 1 d . . . . .
N2 N 0.4389(6) 0.6020(2) 0.2796(6) 0.0406(11) Uani 1 1 d . . . . .
N1 N 0.3387(7) 0.6665(3) 0.0138(6) 0.0483(13) Uani 1 1 d . . . . .
H1A H 0.306519 0.661833 -0.103997 0.058 Uiso 1 1 calc R U . . .
O3 O -0.1130(6) 0.6138(3) -0.1047(6) 0.0737(16) Uani 1 1 d . . . . .
O4 O 0.0381(7) 0.5134(3) 0.3142(8) 0.0810(17) Uani 1 1 d . . . . .
O2 O 0.3059(8) 0.4999(3) -0.0678(9) 0.100(2) Uani 1 1 d . . . . .
C009 C 0.5675(7) 0.6302(3) 0.2204(8) 0.0445(14) Uani 1 1 d . . . . .
C7 C 0.4700(9) 0.5793(3) 0.4290(8) 0.0517(16) Uani 1 1 d . . . . .
H7 H 0.382219 0.560069 0.471244 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1039(8) 0.5486(3) 0.2439(9) 0.0550(17) Uani 1 1 d . . . . .
C9 C 0.0117(8) 0.6099(3) -0.0168(8) 0.0515(16) Uani 1 1 d . . . . .
C3 C 0.5233(8) 0.6544(4) 0.0531(8) 0.0549(17) Uani 1 1 d . . . . .
H3A H 0.556512 0.625280 -0.023833 0.066 Uiso 1 1 calc R U . . .
H3B H 0.585667 0.691777 0.043091 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6283(10) 0.5831(3) 0.5247(9) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.645180 0.566722 0.629083 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7288(8) 0.6355(3) 0.3114(10) 0.0590(18) Uani 1 1 d . . . . .
H4 H 0.815292 0.655460 0.268871 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2687(8) 0.5400(4) 0.0082(10) 0.0609(19) Uani 1 1 d . . . . .
C5 C 0.7582(9) 0.6108(3) 0.4648(10) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.865423 0.612978 0.526644 0.077 Uiso 1 1 calc R U . . .
C2 C 0.2886(11) 0.7278(4) 0.0575(11) 0.074(2) Uani 1 1 d . . . . .
H2A H 0.381375 0.755619 0.049074 0.088 Uiso 1 1 calc R U . . .
H2B H 0.191933 0.740735 -0.020066 0.088 Uiso 1 1 calc R U . . .
C1 C 0.2456(17) 0.7317(4) 0.2155(12) 0.104(4) Uani 1 1 d . . . . .
H1B H 0.178974 0.768111 0.224400 0.125 Uiso 1 1 calc R U . . .
H1C H 0.348458 0.734637 0.294006 0.125 Uiso 1 1 calc R U . . .
H1 H 0.173(11) 0.676(4) 0.341(10) 0.07(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.076(5) . ?
Mn1 N2 2.074(5) . ?
Mn1 N1 2.058(5) . ?
Mn1 C10 1.815(8) . ?
Mn1 C9 1.825(7) . ?
Mn1 C8 1.785(8) . ?
O1 C1 1.460(11) . ?
O1 H1 0.74(8) . ?
N2 C009 1.352(8) . ?
N2 C7 1.327(8) . ?
N1 H1A 0.9800 . ?
N1 C3 1.482(8) . ?
N1 C2 1.466(9) . ?
O3 C9 1.145(8) . ?
O4 C10 1.142(9) . ?
O2 C8 1.150(9) . ?
C009 C3 1.481(9) . ?
C009 C4 1.395(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.358(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(11) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.409(12) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?

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
N2 Mn1 O1 86.38(19) . . ?
N1 Mn1 O1 80.9(2) . . ?
N1 Mn1 N2 79.7(2) . . ?
C10 Mn1 O1 95.2(3) . . ?
C10 Mn1 N2 95.7(3) . . ?
C10 Mn1 N1 174.1(3) . . ?
C10 Mn1 C9 89.6(3) . . ?
C9 Mn1 O1 90.7(3) . . ?
C9 Mn1 N2 174.1(3) . . ?
C9 Mn1 N1 94.8(3) . . ?
C8 Mn1 O1 175.8(3) . . ?
C8 Mn1 N2 93.0(3) . . ?
C8 Mn1 N1 94.9(3) . . ?
C8 Mn1 C10 89.0(4) . . ?
C8 Mn1 C9 89.5(3) . . ?
Mn1 O1 H1 114(7) . . ?
C1 O1 Mn1 111.9(5) . . ?
C1 O1 H1 101(7) . . ?
C009 N2 Mn1 115.0(4) . . ?
C7 N2 Mn1 127.0(4) . . ?
C7 N2 C009 117.9(5) . . ?
Mn1 N1 H1A 107.7 . . ?
C3 N1 Mn1 109.1(4) . . ?
C3 N1 H1A 107.7 . . ?
C2 N1 Mn1 110.3(4) . . ?
C2 N1 H1A 107.7 . . ?
C2 N1 C3 114.1(6) . . ?
N2 C009 C3 114.8(5) . . ?
N2 C009 C4 121.8(6) . . ?
C4 C009 C3 123.3(6) . . ?
N2 C7 H7 118.6 . . ?
N2 C7 C6 122.7(7) . . ?
C6 C7 H7 118.6 . . ?
O4 C10 Mn1 177.6(7) . . ?
O3 C9 Mn1 178.7(7) . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C009 C3 N1 111.1(5) . . ?
C009 C3 H3A 109.4 . . ?
C009 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(7) . . ?
C5 C6 H6 120.3 . . ?
C009 C4 H4 120.5 . . ?
C5 C4 C009 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
O2 C8 Mn1 179.4(7) . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 N1 113.6(7) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C2 C1 O1 110.9(7) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 28.5(11) . . . . ?
Mn1 N2 C009 C3 -2.1(7) . . . . ?
Mn1 N2 C009 C4 178.2(5) . . . . ?
Mn1 N2 C7 C6 -178.1(5) . . . . ?
Mn1 N1 C3 C009 -34.8(7) . . . . ?
Mn1 N1 C2 C1 32.3(10) . . . . ?
N2 C009 C3 N1 24.6(8) . . . . ?
N2 C009 C4 C5 0.7(10) . . . . ?
N2 C7 C6 C5 -0.3(11) . . . . ?
N1 C2 C1 O1 -40.1(12) . . . . ?
C009 N2 C7 C6 -0.5(10) . . . . ?
C009 C4 C5 C6 -1.4(11) . . . . ?
C7 N2 C009 C3 180.0(6) . . . . ?
C7 N2 C009 C4 0.2(9) . . . . ?
C7 C6 C5 C4 1.2(11) . . . . ?
C3 N1 C2 C1 -90.9(9) . . . . ?
C3 C009 C4 C5 -179.0(7) . . . . ?
C4 C009 C3 N1 -155.6(6) . . . . ?
C2 N1 C3 C009 89.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amds350nme_ds_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2331163'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C12 H14 Mn N2 O4'
_chemical_formula_sum            'C12 H14 Br Mn N2 O4'
_chemical_formula_weight         385.10
_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'
Br Br -0.2901 2.4595 '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      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                   7.3733(5)
_cell_length_b                   8.8785(8)
_cell_length_c                   12.8155(14)
_cell_angle_alpha                79.837(3)
_cell_angle_beta                 75.722(2)
_cell_angle_gamma                71.616(4)
_cell_volume                     767.09(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            6915
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2123
_reflns_number_total             2542
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.051
_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)+(0.0585P)²+0.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1130
_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
2. Restrained distances
 H003-O003
 0.87 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00G), C00G(H00H), C00H(H00I)
3.c Idealised Me refined as rotating group:
 C00I(H00J,H00K,H00L)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.92686(7) 0.78900(5) 0.82630(3) 0.0591(2) Uani 1 1 d . . . . .
Mn1 Mn 0.32222(7) 0.34745(6) 0.73245(4) 0.03816(19) Uani 1 1 d . . . . .
O003 O 0.0273(4) 0.4366(3) 0.7859(2) 0.0403(6) Uani 1 1 d D . . . .
N1 N 0.2585(4) 0.2665(3) 0.6102(2) 0.0349(6) Uani 1 1 d . . . . .
N2 N 0.2626(4) 0.1346(4) 0.8107(2) 0.0428(7) Uani 1 1 d . . . . .
O3 O 0.7445(4) 0.2226(5) 0.6546(3) 0.0788(11) Uani 1 1 d . . . . .
C007 C 0.2662(5) 0.1119(4) 0.6242(3) 0.0387(8) Uani 1 1 d . . . . .
C008 C 0.2117(5) 0.3517(5) 0.5182(3) 0.0458(9) Uani 1 1 d . . . . .
H008 H 0.204565 0.459639 0.507656 0.055 Uiso 1 1 calc R U . . .
C009 C 0.3223(6) 0.0223(4) 0.7267(3) 0.0469(9) Uani 1 1 d . . . . .
H00A H 0.258468 -0.061671 0.751057 0.056 Uiso 1 1 calc R U . . .
H00B H 0.462364 -0.026666 0.714539 0.056 Uiso 1 1 calc R U . . .
O2 O 0.3729(6) 0.6469(4) 0.6048(4) 0.1060(16) Uani 1 1 d . . . . .
C00B C 0.0448(5) 0.1720(5) 0.8507(3) 0.0509(10) Uani 1 1 d . . . . .
H00C H -0.015436 0.160864 0.794290 0.061 Uiso 1 1 calc R U . . .
H00D H 0.015455 0.097339 0.912937 0.061 Uiso 1 1 calc R U . . .
C00C C -0.0359(5) 0.3383(5) 0.8815(3) 0.0483(9) Uani 1 1 d . . . . .
H00E H -0.177289 0.367342 0.901571 0.058 Uiso 1 1 calc R U . . .
H00F H 0.014956 0.349310 0.941867 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5782(6) 0.2653(5) 0.6851(3) 0.0515(10) Uani 1 1 d . . . . .
C00E C 0.2256(6) 0.0420(5) 0.5475(4) 0.0568(11) Uani 1 1 d . . . . .
H00G H 0.228291 -0.064981 0.559730 0.068 Uiso 1 1 calc R U . . .
O4 O 0.4206(6) 0.4422(7) 0.9163(4) 0.1250(19) Uani 1 1 d . . . . .
C00G C 0.1813(6) 0.1311(7) 0.4536(4) 0.0643(13) Uani 1 1 d . . . . .
H00H H 0.156793 0.084804 0.400824 0.077 Uiso 1 1 calc R U . . .
C00H C 0.1738(6) 0.2872(6) 0.4388(3) 0.0594(12) Uani 1 1 d . . . . .
H00I H 0.143493 0.350040 0.375842 0.071 Uiso 1 1 calc R U . . .
C00I C 0.3628(7) 0.0536(6) 0.9019(4) 0.0715(14) Uani 1 1 d . . . . .
H00J H 0.332341 -0.045530 0.928059 0.107 Uiso 1 1 calc R U . . .
H00K H 0.319213 0.121055 0.959353 0.107 Uiso 1 1 calc R U . . .
H00L H 0.501347 0.033293 0.876906 0.107 Uiso 1 1 calc R U . . .
C2 C 0.3477(6) 0.5318(5) 0.6568(4) 0.0621(12) Uani 1 1 d . . . . .
C4 C 0.3767(6) 0.4060(7) 0.8473(4) 0.0703(14) Uani 1 1 d . . . . .
H003 H 0.001(6) 0.532(3) 0.799(3) 0.046(11) Uiso 1 1 d 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
Mn1 O003 2.048(2) . ?
Mn1 N1 2.041(3) . ?
Mn1 N2 2.100(3) . ?
Mn1 C3 1.785(4) . ?
Mn1 C2 1.788(5) . ?
Mn1 C4 1.815(5) . ?
O003 C00C 1.442(5) . ?
O003 H003 0.849(19) . ?
N1 C007 1.338(4) . ?
N1 C008 1.343(5) . ?
N2 C009 1.488(5) . ?
N2 C00B 1.506(5) . ?
N2 C00I 1.490(5) . ?
O3 C3 1.150(5) . ?
C007 C009 1.490(5) . ?
C007 C00E 1.385(5) . ?
C008 H008 0.9300 . ?
C008 C00H 1.374(6) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
O2 C2 1.158(5) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00C 1.492(6) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00E H00G 0.9300 . ?
C00E C00G 1.369(7) . ?
O4 C4 1.139(6) . ?
C00G H00H 0.9300 . ?
C00G C00H 1.350(7) . ?
C00H H00I 0.9300 . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00I H00L 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
O003 Mn1 N2 81.54(11) . . ?
N1 Mn1 O003 87.13(10) . . ?
N1 Mn1 N2 78.96(12) . . ?
C3 Mn1 O003 178.55(15) . . ?
C3 Mn1 N1 91.76(14) . . ?
C3 Mn1 N2 97.33(16) . . ?
C3 Mn1 C2 87.3(2) . . ?
C3 Mn1 C4 88.52(19) . . ?
C2 Mn1 O003 93.72(16) . . ?
C2 Mn1 N1 95.01(18) . . ?
C2 Mn1 N2 172.46(18) . . ?
C2 Mn1 C4 89.2(3) . . ?
C4 Mn1 O003 92.52(16) . . ?
C4 Mn1 N1 175.8(2) . . ?
C4 Mn1 N2 96.8(2) . . ?
Mn1 O003 H003 110(3) . . ?
C00C O003 Mn1 109.3(2) . . ?
C00C O003 H003 111(3) . . ?
C007 N1 Mn1 115.6(2) . . ?
C007 N1 C008 117.5(3) . . ?
C008 N1 Mn1 126.8(3) . . ?
C009 N2 Mn1 106.6(2) . . ?
C009 N2 C00B 108.5(3) . . ?
C009 N2 C00I 108.0(3) . . ?
C00B N2 Mn1 107.3(2) . . ?
C00I N2 Mn1 116.6(3) . . ?
C00I N2 C00B 109.6(3) . . ?
N1 C007 C009 115.3(3) . . ?
N1 C007 C00E 121.5(4) . . ?
C00E C007 C009 123.2(4) . . ?
N1 C008 H008 118.4 . . ?
N1 C008 C00H 123.1(4) . . ?
C00H C008 H008 118.4 . . ?
N2 C009 C007 109.1(3) . . ?
N2 C009 H00A 109.9 . . ?
N2 C009 H00B 109.9 . . ?
C007 C009 H00A 109.9 . . ?
C007 C009 H00B 109.9 . . ?
H00A C009 H00B 108.3 . . ?
N2 C00B H00C 109.7 . . ?
N2 C00B H00D 109.7 . . ?
H00C C00B H00D 108.2 . . ?
C00C C00B N2 109.8(3) . . ?
C00C C00B H00C 109.7 . . ?
C00C C00B H00D 109.7 . . ?
O003 C00C C00B 104.7(3) . . ?
O003 C00C H00E 110.8 . . ?
O003 C00C H00F 110.8 . . ?
C00B C00C H00E 110.8 . . ?
C00B C00C H00F 110.8 . . ?
H00E C00C H00F 108.9 . . ?
O3 C3 Mn1 175.3(4) . . ?
C007 C00E H00G 120.1 . . ?
C00G C00E C007 119.8(4) . . ?
C00G C00E H00G 120.1 . . ?
C00E C00G H00H 120.5 . . ?
C00H C00G C00E 119.0(4) . . ?
C00H C00G H00H 120.5 . . ?
C008 C00H H00I 120.5 . . ?
C00G C00H C008 119.1(4) . . ?
C00G C00H H00I 120.5 . . ?
N2 C00I H00J 109.5 . . ?
N2 C00I H00K 109.5 . . ?
N2 C00I H00L 109.5 . . ?
H00J C00I H00K 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 109.5 . . ?
O2 C2 Mn1 176.6(4) . . ?
O4 C4 Mn1 176.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O003 C00C C00B -51.2(3) . . . . ?
Mn1 N1 C007 C009 -0.6(4) . . . . ?
Mn1 N1 C007 C00E 179.8(3) . . . . ?
Mn1 N1 C008 C00H 178.9(3) . . . . ?
Mn1 N2 C009 C007 -39.8(3) . . . . ?
Mn1 N2 C00B C00C -33.0(4) . . . . ?
N1 C007 C009 N2 27.8(4) . . . . ?
N1 C007 C00E C00G 1.7(6) . . . . ?
N1 C008 C00H C00G 0.8(6) . . . . ?
N2 C00B C00C O003 55.6(4) . . . . ?
C007 N1 C008 C00H -0.6(5) . . . . ?
C007 C00E C00G C00H -1.5(6) . . . . ?
C008 N1 C007 C009 179.0(3) . . . . ?
C008 N1 C007 C00E -0.6(5) . . . . ?
C009 N2 C00B C00C -147.9(3) . . . . ?
C009 C007 C00E C00G -177.8(4) . . . . ?
C00B N2 C009 C007 75.5(4) . . . . ?
C00E C007 C009 N2 -152.6(4) . . . . ?
C00E C00G C00H C008 0.3(6) . . . . ?
C00I N2 C009 C007 -165.9(3) . . . . ?
C00I N2 C00B C00C 94.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
