# 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 2019

####################################################################### 
# 
# 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_850Ext_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1884303'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Mn N2 O6'
_chemical_formula_sum            'C26 H22 Mn N2 O6'
_chemical_formula_weight         512.95

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   9.9338(6)
_cell_length_b                   27.9007(17)
_cell_length_c                   9.4653(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.055(2)
_cell_angle_gamma                90
_cell_volume                     2376.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8418
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.28

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1410
_exptl_transmission_factor_min   0.752
_exptl_transmission_factor_max   0.814
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14792
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2072
_reflns_number_gt                1674
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0979P)²+14.9741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2072
_refine_ls_number_parameters     202
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 1.000000 0.22489(4) 0.750000 0.0363(4) Uani 1 2 d DS T P A 4
O2 O 0.7750(3) 0.22494(13) 0.7355(4) 0.0443(9) Uani 1 1 d . . . A 4
O1 O 1.0840(4) 0.21915(15) 1.0025(4) 0.0497(10) Uani 1 1 d D . . A 4
H1A H 1.019(4) 0.214(2) 1.038(5) 0.075 Uiso 1 1 d D U . B 4
H1B H 1.138(6) 0.2409(17) 1.058(5) 0.075 Uiso 1 1 d D U . C 4
O3 O 0.8056(4) 0.19274(17) 0.9643(5) 0.0662(13) Uani 1 1 d . . . A 4
N2 N 1.000000 0.3068(2) 0.750000 0.0481(15) Uani 1 2 d S T P A 4
C2 C 0.7299(5) 0.2075(2) 0.8319(6) 0.0449(12) Uani 1 1 d . . . A 4
N1 N 1.000000 0.1437(2) 0.750000 0.0455(15) Uani 1 2 d S T P A 4
C14 C 1.000000 0.461(4) 0.750000 0.043(12) Uani 0.554(14) 2 d S TU P D 1
C3 C 0.5650(6) 0.2059(2) 0.7747(7) 0.0458(12) Uani 1 1 d . . . . .
C13 C 1.000000 0.4072(3) 0.750000 0.0442(17) Uani 1 2 d S T P . .
C12 C 0.9234(7) 0.3805(2) 0.8164(7) 0.0564(15) Uani 1 1 d . . . . .
H12 H 0.869996 0.396068 0.863032 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9259(7) 0.3314(2) 0.8138(7) 0.0569(15) Uani 1 1 d . . . . .
H11 H 0.873063 0.314660 0.858758 0.068 Uiso 1 1 calc R U . A 4
C6 C 1.000000 0.0428(3) 0.750000 0.063(2) Uani 1 2 d S T P . .
C4 C 1.1057(7) 0.1185(2) 0.8624(8) 0.0611(16) Uani 1 1 d . . . . .
H4 H 1.180525 0.135121 0.942352 0.073 Uiso 1 1 calc R U . A 4
C5 C 1.1101(8) 0.0693(2) 0.8663(9) 0.0696(18) Uani 1 1 d . . . . .
H5 H 1.187023 0.053628 0.947065 0.084 Uiso 1 1 calc R U . . .
C7 C 1.000000 -0.0109(4) 0.750000 0.073(3) Uani 1 2 d S TU P . .
C17 C 1.000000 0.5617(15) 0.750000 0.053(9) Uani 0.554(14) 2 d S TU P D 1
H17 H 0.999999 0.595078 0.749998 0.064 Uiso 0.554(14) 2 calc R U P D 1
C8 C 1.0769(10) -0.0357(3) 0.8868(10) 0.094(2) Uani 1 1 d . U . . .
H8 H 1.128754 -0.019326 0.979721 0.112 Uiso 1 1 calc R U . . .
C10 C 1.000000 -0.1094(5) 0.750000 0.101(4) Uani 1 2 d S TU P . .
H10 H 1.000001 -0.142747 0.750000 0.122 Uiso 1 2 calc R U P . .
C9 C 1.0759(11) -0.0867(4) 0.8844(12) 0.105(3) Uani 1 1 d . U . . .
H9 H 1.127735 -0.103964 0.975510 0.126 Uiso 1 1 calc R U . . .
C15 C 0.8767(15) 0.4860(4) 0.7413(15) 0.064(3) Uani 0.554(14) 1 d . U P D 1
H15 H 0.793636 0.469558 0.736770 0.077 Uiso 0.554(14) 1 calc R U P D 1
C16 C 0.8775(16) 0.5358(5) 0.7394(17) 0.071(4) Uani 0.554(14) 1 d . U P D 1
H16 H 0.792864 0.552178 0.730693 0.085 Uiso 0.554(14) 1 calc R U P D 1
C14A C 1.000000 0.457(6) 0.750000 0.04(2) Uani 0.446(14) 2 d S TU P D 2
C17A C 0.976(5) 0.559(2) 0.765(5) 0.065(13) Uani 0.223(7) 1 d . U P D 2
C15A C 0.9482(17) 0.4866(5) 0.8427(19) 0.062(4) Uani 0.446(14) 1 d . U P D 2
H15A H 0.912576 0.470956 0.906667 0.074 Uiso 0.446(14) 1 calc R U P D 2
C16A C 0.9474(18) 0.5357(5) 0.844(2) 0.065(4) Uani 0.446(14) 1 d . U P D 2
H16A H 1.004149 0.546550 0.951245 0.078 Uiso 0.446(14) 1 calc R U P D 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 2.178(4) 2_756 ?
Mn1 O1 2.178(4) . ?
Mn1 O2 2.181(3) . ?
Mn1 O2 2.181(3) 2_756 ?
Mn1 N1 2.265(6) . ?
Mn1 N2 2.285(7) . ?
O2 C2 1.271(6) . ?
O1 H1A 0.85(2) . ?
O1 H1B 0.83(2) . ?
O3 C2 1.228(6) . ?
N2 C11 1.325(7) . ?
N2 C11 1.325(7) 2_756 ?
C2 C3 1.493(7) . ?
N1 C4 1.336(7) 2_756 ?
N1 C4 1.336(7) . ?
C14 C15 1.38(6) . ?
C14 C15 1.38(6) 2_756 ?
C14 C13 1.51(11) . ?
C3 C3 1.172(10) 2_656 ?
C13 C12 1.391(7) 2_756 ?
C13 C12 1.391(7) . ?
C13 C14A 1.40(16) . ?
C12 C11 1.368(8) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C6 C5 1.391(8) 2_756 ?
C6 C5 1.391(8) . ?
C6 C7 1.499(13) . ?
C4 C5 1.372(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.380(10) . ?
C7 C8 1.380(10) 2_756 ?
C17 C16 1.38(3) 2_756 ?
C17 C16 1.38(3) . ?
C17 H17 0.9300 . ?
C8 C9 1.422(13) . ?
C8 H8 0.9300 . ?
C10 C9 1.333(11) 2_756 ?
C10 C9 1.333(11) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C15 C16 1.388(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C14A C15A 1.44(9) 2_756 ?
C14A C15A 1.44(9) . ?
C17A C17A 0.65(10) 2_756 ?
C17A C16A 1.12(5) . ?
C17A C16A 1.65(6) 2_756 ?
C15A C16A 1.37(2) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9800 . ?

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 171.6(2) 2_756 . ?
O1 Mn1 O2 91.42(14) 2_756 . ?
O1 Mn1 O2 88.58(14) . . ?
O1 Mn1 N1 85.78(11) 2_756 . ?
O1 Mn1 N1 85.78(11) . . ?
O2 Mn1 N1 90.03(10) . . ?
O2 Mn1 N1 90.04(10) 2_756 . ?
O1 Mn1 N2 94.22(11) 2_756 . ?
O1 Mn1 N2 94.22(11) . . ?
O2 Mn1 N2 89.97(10) . . ?
O2 Mn1 N2 89.96(10) 2_756 . ?
N1 Mn1 N2 180.0 . . ?
C2 O2 Mn1 128.2(3) . . ?
Mn1 O1 H1A 116(3) . . ?
Mn1 O1 H1B 119(3) . . ?
H1A O1 H1B 106(4) . . ?
C11 N2 C11 117.5(7) . 2_756 ?
C11 N2 Mn1 121.3(4) . . ?
C11 N2 Mn1 121.3(4) 2_756 . ?
O3 C2 O2 127.7(4) . . ?
O3 C2 C3 117.6(5) . . ?
O2 C2 C3 114.6(4) . . ?
C4 N1 C4 116.3(7) 2_756 . ?
C4 N1 Mn1 121.8(4) 2_756 . ?
C4 N1 Mn1 121.8(4) . . ?
C15 C14 C15 120(8) . 2_756 ?
C15 C14 C13 120(4) . . ?
C15 C14 C13 120(4) 2_756 . ?
C3 C3 C2 177.4(6) 2_656 . ?
C12 C13 C12 115.1(7) 2_756 . ?
C12 C13 C14A 122.5(4) 2_756 . ?
C12 C13 C14A 122.5(4) . . ?
C12 C13 C14 122.5(4) 2_756 . ?
C12 C13 C14 122.5(4) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N2 C11 C12 123.0(5) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C5 C6 C5 115.8(8) 2_756 . ?
C5 C6 C7 122.1(4) 2_756 . ?
C5 C6 C7 122.1(4) . . ?
N1 C4 C5 123.6(6) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C8 C7 C8 119.7(11) . 2_756 ?
C8 C7 C6 120.2(6) . . ?
C8 C7 C6 120.2(6) 2_756 . ?
C16 C17 C16 117(3) 2_756 . ?
C16 C17 H17 121.6 2_756 . ?
C16 C17 H17 121.6 . . ?
C7 C8 C9 119.4(9) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C10 C9 123.2(15) 2_756 . ?
C9 C10 H10 118.4 2_756 . ?
C9 C10 H10 118.4 . . ?
C10 C9 C8 119.2(11) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C16 C15 C14 119(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 122.2(18) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C13 C14A C15A 124(5) . 2_756 ?
C13 C14A C15A 124(5) . . ?
C15A C14A C15A 111(10) 2_756 . ?
C17A C17A C16A 137(5) 2_756 . ?
C17A C17A C16A 27(3) 2_756 2_756 ?
C16A C17A C16A 120(5) . 2_756 ?
C16A C15A C14A 125(5) . . ?
C16A C15A H15A 118.2 . . ?
C14A C15A H15A 116.8 . . ?
C17A C16A C15A 126(4) . . ?
C17A C16A H16A 108.2 . . ?
C15A C16A H16A 108.2 . . ?
C17A C16A H16A 108.2 2_756 . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090

