# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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. 
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data_228ext_a
_database_code_depnum_ccdc_archive 'CCDC 1951281'
loop_
_audit_author_name
_audit_author_address
'Antu Mondal'
;Indian Institute of Engineering Science and Technology, Shibpur
India
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:19:11 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Mn CRYSTAL'
_chemical_formula_moiety         '2(C16 H16 Mn N6 O4), H2 O0.5'
_chemical_formula_sum            'C32 H34 Mn2 N12 O8.50'
_chemical_formula_weight         832.59
_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 0.0033 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      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.3322(4)
_cell_length_b                   21.0652(9)
_cell_length_c                   16.0539(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3494.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4173
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.342
_cell_measurement_theta_min      2.536
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.129
_exptl_absorpt_correction_T_min  1.119
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2989
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.191
_diffrn_ambient_temperature      299.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                2628
_reflns_number_total             2989
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.094
_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)+(0.0537P)²+3.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(4)
 0.48(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid body (RIGU) restrains
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O5(0.25) H5B(0.5) H5C(0.5)
5.a Free rotating group:
 O5(H5B,H5C)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), N2(H2), C7(H7), C4(H4), C5(H5), C13(H13), C3(H3), C2(H2A), C10(H10),
  C11(H11), C12(H12), N5(H5A)
5.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 -0.750000 -0.750000 -0.51041(8) 0.0400(3) Uani 1 2 d S T P . .
Mn2 Mn 0.000000 -0.500000 -0.53685(8) 0.0410(3) Uani 1 2 d S T P . .
O3 O 0.1244(4) -0.5420(2) -0.6375(3) 0.0537(11) Uani 1 1 d . . . . .
O4 O -0.1519(4) -0.50659(19) -0.4497(3) 0.0529(11) Uani 1 1 d . . . . .
O1 O -0.6047(4) -0.74063(18) -0.6022(3) 0.0497(11) Uani 1 1 d . . . . .
N4 N -0.0487(4) -0.60365(19) -0.5487(3) 0.0354(10) Uani 1 1 d . . . . .
N1 N -0.7037(5) -0.6471(2) -0.4942(3) 0.0402(12) Uani 1 1 d . . . . .
O2 O -0.8817(5) -0.7124(2) -0.4132(3) 0.0620(13) Uani 1 1 d . . . . .
C14 C -0.2285(6) -0.6140(3) -0.4529(4) 0.0425(16) Uani 1 1 d . . . . .
N6 N 0.1866(6) -0.6340(3) -0.7013(4) 0.0573(16) Uani 1 1 d . . . . .
H6A H 0.241776 -0.615294 -0.733027 0.069 Uiso 1 1 calc R U . . .
H6B H 0.176258 -0.674414 -0.704510 0.069 Uiso 1 1 calc R U . . .
C15 C -0.1358(6) -0.6371(2) -0.5138(4) 0.0429(14) Uani 1 1 d . . . . .
H15 H -0.140345 -0.679775 -0.528377 0.051 Uiso 1 1 calc R U . . .
N2 N -0.7812(6) -0.6185(3) -0.4348(3) 0.0478(15) Uani 1 1 d . . . . .
H2 H -0.772003 -0.579056 -0.422054 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1162(7) -0.5998(3) -0.6465(4) 0.0446(16) Uani 1 1 d . . . . .
C9 C -0.2315(6) -0.5505(3) -0.4233(4) 0.0461(14) Uani 1 1 d . . . . .
C7 C -0.6147(6) -0.6128(2) -0.5269(4) 0.0439(15) Uani 1 1 d . . . . .
H7 H -0.608343 -0.570870 -0.509314 0.053 Uiso 1 1 calc R U . . .
C4 C -0.3375(7) -0.6045(4) -0.6725(5) 0.068(2) Uani 1 1 d . . . . .
H4 H -0.277509 -0.574069 -0.689041 0.081 Uiso 1 1 calc R U . . .
C6 C -0.5245(6) -0.6340(3) -0.5883(4) 0.0438(15) Uani 1 1 d . . . . .
C5 C -0.4298(7) -0.5899(4) -0.6147(5) 0.0578(19) Uani 1 1 d . . . . .
H5 H -0.430382 -0.549336 -0.591834 0.069 Uiso 1 1 calc R U . . .
C13 C -0.3199(7) -0.6573(4) -0.4221(5) 0.0595(19) Uani 1 1 d . . . . .
H13 H -0.317154 -0.698863 -0.441561 0.071 Uiso 1 1 calc R U . . .
C1 C -0.5218(5) -0.6957(3) -0.6222(4) 0.0444(14) Uani 1 1 d . . . . .
C3 C -0.3340(7) -0.6634(5) -0.7052(5) 0.070(2) Uani 1 1 d . . . . .
H3 H -0.270790 -0.673680 -0.744219 0.084 Uiso 1 1 calc R U . . .
C8 C -0.8706(7) -0.6543(3) -0.3980(4) 0.0488(19) Uani 1 1 d . . . . .
C2 C -0.4238(7) -0.7090(3) -0.6814(5) 0.0593(18) Uani 1 1 d . . . . .
H2A H -0.419505 -0.749255 -0.704885 0.071 Uiso 1 1 calc R U . . .
C10 C -0.3253(7) -0.5359(4) -0.3629(5) 0.0617(19) Uani 1 1 d . . . . .
H10 H -0.327873 -0.495273 -0.340319 0.074 Uiso 1 1 calc R U . . .
C11 C -0.4141(7) -0.5808(4) -0.3363(5) 0.069(2) Uani 1 1 d . . . . .
H11 H -0.476934 -0.569429 -0.297581 0.083 Uiso 1 1 calc R U . . .
C12 C -0.4109(8) -0.6419(5) -0.3662(6) 0.070(2) Uani 1 1 d . . . . .
H12 H -0.470644 -0.671866 -0.348066 0.085 Uiso 1 1 calc R U . . .
N5 N 0.0280(5) -0.6349(2) -0.6047(3) 0.0431(14) Uani 1 1 d . . . . .
H5A H 0.020344 -0.675051 -0.613057 0.052 Uiso 1 1 calc R U . . .
N3 N -0.9488(7) -0.6255(4) -0.3429(4) 0.075(2) Uani 1 1 d . . . . .
H3A H -1.007447 -0.647023 -0.317366 0.090 Uiso 1 1 calc R U . . .
H3B H -0.940177 -0.585631 -0.333028 0.090 Uiso 1 1 calc R U . . .
O5 O -1.000000 -0.500000 -0.7895(10) 0.077(4) Uani 0.5 2 d GS T P . .
H5B H -1.028855 -0.535630 -0.773046 0.115 Uiso 0.5 1 d G U P . .
H5C H -0.928550 -0.495612 -0.763952 0.115 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.113(4) 6_335 ?
Mn1 O1 2.113(4) . ?
Mn1 N1 2.235(5) 6_335 ?
Mn1 N1 2.235(5) . ?
Mn1 O2 2.217(5) 6_335 ?
Mn1 O2 2.217(5) . ?
Mn2 O3 2.247(5) 2_545 ?
Mn2 O3 2.247(5) . ?
Mn2 O4 2.107(4) 2_545 ?
Mn2 O4 2.107(4) . ?
Mn2 N4 2.249(4) . ?
Mn2 N4 2.249(4) 2_545 ?
O3 C16 1.229(8) . ?
O4 C9 1.308(7) . ?
O1 C1 1.316(7) . ?
N4 C15 1.273(8) . ?
N4 N5 1.368(7) . ?
N1 N2 1.384(7) . ?
N1 C7 1.283(8) . ?
O2 C8 1.252(8) . ?
C14 C15 1.453(10) . ?
C14 C9 1.419(9) . ?
C14 C13 1.402(10) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C16 1.349(9) . ?
C15 H15 0.9300 . ?
N2 H2 0.8600 . ?
N2 C8 1.331(9) . ?
C16 N5 1.351(9) . ?
C9 C10 1.405(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.427(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(11) . ?
C4 C3 1.349(13) . ?
C6 C5 1.414(9) . ?
C6 C1 1.410(9) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.340(12) . ?
C1 C2 1.416(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(11) . ?
C8 N3 1.343(9) . ?
C2 H2A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.385(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(13) . ?
C12 H12 0.9300 . ?
N5 H5A 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
O5 H5B 0.85(13) 2_345 ?
O5 H5B 0.8498 . ?
O5 H5C 0.85(18) 2_345 ?
O5 H5C 0.8496 . ?

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 O1 91.5(3) 6_335 . ?
O1 Mn1 N1 80.73(18) 6_335 6_335 ?
O1 Mn1 N1 108.90(16) . 6_335 ?
O1 Mn1 N1 108.90(16) 6_335 . ?
O1 Mn1 N1 80.72(18) . . ?
O1 Mn1 O2 95.08(18) 6_335 . ?
O1 Mn1 O2 153.34(16) 6_335 6_335 ?
O1 Mn1 O2 153.34(16) . . ?
O1 Mn1 O2 95.09(18) . 6_335 ?
N1 Mn1 N1 166.6(3) . 6_335 ?
O2 Mn1 N1 97.66(17) . 6_335 ?
O2 Mn1 N1 72.69(19) . . ?
O2 Mn1 N1 97.66(17) 6_335 . ?
O2 Mn1 N1 72.69(19) 6_335 6_335 ?
O2 Mn1 O2 90.5(3) . 6_335 ?
O3 Mn2 O3 88.0(2) . 2_545 ?
O3 Mn2 N4 71.61(17) 2_545 2_545 ?
O3 Mn2 N4 101.19(16) 2_545 . ?
O3 Mn2 N4 101.18(16) . 2_545 ?
O3 Mn2 N4 71.61(17) . . ?
O4 Mn2 O3 151.37(16) . . ?
O4 Mn2 O3 94.46(17) . 2_545 ?
O4 Mn2 O3 151.37(16) 2_545 2_545 ?
O4 Mn2 O3 94.46(17) 2_545 . ?
O4 Mn2 O4 96.8(3) . 2_545 ?
O4 Mn2 N4 106.67(16) 2_545 . ?
O4 Mn2 N4 79.95(17) 2_545 2_545 ?
O4 Mn2 N4 79.95(17) . . ?
O4 Mn2 N4 106.67(16) . 2_545 ?
N4 Mn2 N4 170.3(3) . 2_545 ?
C16 O3 Mn2 115.8(4) . . ?
C9 O4 Mn2 136.9(4) . . ?
C1 O1 Mn1 134.4(4) . . ?
C15 N4 Mn2 131.2(4) . . ?
C15 N4 N5 115.6(5) . . ?
N5 N4 Mn2 113.1(4) . . ?
N2 N1 Mn1 112.3(4) . . ?
C7 N1 Mn1 130.7(4) . . ?
C7 N1 N2 116.9(5) . . ?
C8 O2 Mn1 115.5(5) . . ?
C9 C14 C15 123.7(6) . . ?
C13 C14 C15 117.5(6) . . ?
C13 C14 C9 118.7(7) . . ?
H6A N6 H6B 120.0 . . ?
C16 N6 H6A 120.0 . . ?
C16 N6 H6B 120.0 . . ?
N4 C15 C14 125.2(5) . . ?
N4 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
N1 N2 H2 121.3 . . ?
C8 N2 N1 117.3(5) . . ?
C8 N2 H2 121.3 . . ?
O3 C16 N6 124.5(7) . . ?
O3 C16 N5 122.0(6) . . ?
N6 C16 N5 113.3(6) . . ?
O4 C9 C14 123.0(6) . . ?
O4 C9 C10 120.2(6) . . ?
C10 C9 C14 116.9(6) . . ?
N1 C7 H7 117.4 . . ?
N1 C7 C6 125.1(5) . . ?
C6 C7 H7 117.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C5 C6 C7 117.0(6) . . ?
C1 C6 C7 124.6(6) . . ?
C1 C6 C5 118.4(7) . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C14 C13 H13 118.3 . . ?
C12 C13 C14 123.4(8) . . ?
C12 C13 H13 118.3 . . ?
O1 C1 C6 123.8(6) . . ?
O1 C1 C2 119.2(6) . . ?
C6 C1 C2 117.1(6) . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
O2 C8 N2 122.1(6) . . ?
O2 C8 N3 120.9(8) . . ?
N2 C8 N3 116.9(7) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2A 119.1 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N4 N5 H5A 121.5 . . ?
C16 N5 N4 117.0(5) . . ?
C16 N5 H5A 121.5 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
H5B O5 H5B 143.8 . 2_345 ?
H5B O5 H5C 56.6 . 2_345 ?
H5B O5 H5C 104.5 . . ?
H5B O5 H5C 104.5 2_345 2_345 ?
H5C O5 H5B 56.6 . 2_345 ?
H5C O5 H5C 122.2 . 2_345 ?

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 C6 -9.3(9) . . . . ?
Mn1 O1 C1 C2 171.2(4) . . . . ?
Mn1 N1 N2 C8 -1.2(6) . . . . ?
Mn1 N1 C7 C6 3.8(10) . . . . ?
Mn1 O2 C8 N2 -3.4(8) . . . . ?
Mn1 O2 C8 N3 177.2(5) . . . . ?
Mn2 O3 C16 N6 -177.4(5) . . . . ?
Mn2 O3 C16 N5 6.9(8) . . . . ?
Mn2 O4 C9 C14 1.3(10) . . . . ?
Mn2 O4 C9 C10 -178.7(5) . . . . ?
Mn2 N4 C15 C14 -1.1(9) . . . . ?
Mn2 N4 N5 C16 -2.5(7) . . . . ?
O3 C16 N5 N4 -3.0(9) . . . . ?
O4 C9 C10 C11 177.4(7) . . . . ?
O1 C1 C2 C3 179.6(7) . . . . ?
N1 N2 C8 O2 3.1(9) . . . . ?
N1 N2 C8 N3 -177.4(5) . . . . ?
N1 C7 C6 C5 -177.6(6) . . . . ?
N1 C7 C6 C1 0.7(11) . . . . ?
C14 C9 C10 C11 -2.7(10) . . . . ?
C14 C13 C12 C11 -1.0(12) . . . . ?
N6 C16 N5 N4 -179.1(6) . . . . ?
C15 N4 N5 C16 176.2(6) . . . . ?
C15 C14 C9 O4 1.4(10) . . . . ?
C15 C14 C9 C10 -178.6(6) . . . . ?
C15 C14 C13 C12 -179.6(7) . . . . ?
N2 N1 C7 C6 179.2(6) . . . . ?
C9 C14 C15 N4 -1.4(10) . . . . ?
C9 C14 C13 C12 0.3(11) . . . . ?
C9 C10 C11 C12 2.1(12) . . . . ?
C7 N1 N2 C8 -177.4(6) . . . . ?
C7 C6 C5 C4 179.4(6) . . . . ?
C7 C6 C1 O1 1.7(10) . . . . ?
C7 C6 C1 C2 -178.7(6) . . . . ?
C4 C3 C2 C1 -0.1(12) . . . . ?
C6 C1 C2 C3 0.1(10) . . . . ?
C5 C4 C3 C2 0.6(11) . . . . ?
C5 C6 C1 O1 179.9(6) . . . . ?
C5 C6 C1 C2 -0.5(9) . . . . ?
C13 C14 C15 N4 178.6(6) . . . . ?
C13 C14 C9 O4 -178.5(6) . . . . ?
C13 C14 C9 C10 1.5(9) . . . . ?
C1 C6 C5 C4 1.1(10) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
C10 C11 C12 C13 -0.2(12) . . . . ?
N5 N4 C15 C14 -179.5(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method MANUALLY
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(4)
2 0.48(4)

