# 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 2021

####################################################################### 
# 
# 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_mkd61
_database_code_depnum_ccdc_archive 'CCDC 2056706'
loop_
_audit_author_name
_audit_author_address
'Malay Dolai'
;Vidyasagar University
India
;
_audit_update_record             
;
2021-01-17 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_date             18.02.2017
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H26 Mn3 N6 O12, H2 O'
_chemical_formula_sum            'C25 H28 Mn3 N6 O13'
_chemical_formula_weight         785.35

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0691(3)
_cell_length_b                   22.5723(6)
_cell_length_c                   13.2877(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5410(10)
_cell_angle_gamma                90.00
_cell_volume                     3019.93(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.49

_exptl_crystal_description       'Block shape'
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596.0
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_reflns_number            13948
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6916
_reflns_number_gt                4256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond V-3.2'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6916
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3705(3) 0.32794(15) 1.0073(2) 0.0343(8) Uani 1 1 d . . .
H1 H 0.3633 0.2926 0.9718 0.041 Uiso 1 1 calc R . .
C2 C 0.3985(3) 0.32498(14) 1.1129(2) 0.0316(8) Uani 1 1 d . . .
C3 C 0.3899(3) 0.26982(15) 1.1618(2) 0.0391(9) Uani 1 1 d . . .
H3 H 0.3681 0.2364 1.1243 0.047 Uiso 1 1 calc R . .
C4 C 0.4125(4) 0.26394(15) 1.2628(3) 0.0429(9) Uani 1 1 d . . .
H4 H 0.4049 0.2271 1.2937 0.051 Uiso 1 1 calc R . .
C5 C 0.4473(3) 0.31391(15) 1.3190(2) 0.0350(8) Uani 1 1 d . . .
C6 C 0.4620(3) 0.36806(15) 1.2731(2) 0.0332(8) Uani 1 1 d . . .
C7 C 0.4386(3) 0.37427(14) 1.1700(2) 0.0281(8) Uani 1 1 d . . .
C8 C 0.5042(4) 0.35450(17) 1.4793(3) 0.0516(11) Uani 1 1 d . . .
H8A H 0.5895 0.3679 1.4572 0.077 Uiso 1 1 calc R . .
H8B H 0.5100 0.3428 1.5487 0.077 Uiso 1 1 calc R . .
H8C H 0.4407 0.3860 1.4722 0.077 Uiso 1 1 calc R . .
C9 C 0.1879(3) 0.51037(16) 0.6097(2) 0.0374(9) Uani 1 1 d . . .
H9 H 0.1758 0.5473 0.5800 0.045 Uiso 1 1 calc R . .
C10 C 0.1785(3) 0.45898(14) 0.5460(2) 0.0334(8) Uani 1 1 d . . .
C11 C 0.1412(4) 0.46694(17) 0.4457(3) 0.0481(10) Uani 1 1 d . . .
H11 H 0.1292 0.5054 0.4222 0.058 Uiso 1 1 calc R . .
C12 C 0.1213(4) 0.42093(16) 0.3799(3) 0.0478(10) Uani 1 1 d . . .
H12 H 0.0987 0.4278 0.3129 0.057 Uiso 1 1 calc R . .
C13 C 0.1360(3) 0.36361(16) 0.4166(2) 0.0381(9) Uani 1 1 d . . .
C14 C 0.1742(3) 0.35396(15) 0.5151(2) 0.0380(9) Uani 1 1 d . . .
H14 H 0.1828 0.3153 0.5387 0.046 Uiso 1 1 calc R . .
C15 C 0.2001(3) 0.40106(16) 0.5799(2) 0.0341(8) Uani 1 1 d . . .
C16 C 0.0756(4) 0.32189(18) 0.2573(3) 0.0582(12) Uani 1 1 d . . .
H16A H -0.0074 0.3427 0.2539 0.087 Uiso 1 1 calc R . .
H16B H 0.0659 0.2838 0.2258 0.087 Uiso 1 1 calc R . .
H16C H 0.1424 0.3443 0.2230 0.087 Uiso 1 1 calc R . .
C17 C 0.3336(3) 0.62937(14) 1.0772(2) 0.0332(8) Uani 1 1 d . . .
H17 H 0.3716 0.6288 1.1354 0.040 Uiso 1 1 d R . .
C18 C 0.2753(3) 0.68369(14) 1.0446(2) 0.0315(8) Uani 1 1 d . . .
C19 C 0.2655(3) 0.73106(16) 1.1125(3) 0.0393(9) Uani 1 1 d . . .
H19 H 0.2909 0.7251 1.1793 0.047 Uiso 1 1 calc R . .
C20 C 0.2203(4) 0.78542(16) 1.0841(3) 0.0437(9) Uani 1 1 d . . .
H20 H 0.2130 0.8159 1.1310 0.052 Uiso 1 1 calc R . .
C21 C 0.1849(4) 0.79475(15) 0.9829(3) 0.0417(9) Uani 1 1 d . . .
C22 C 0.1920(3) 0.74905(14) 0.9149(3) 0.0388(9) Uani 1 1 d . . .
H22 H 0.1669 0.7556 0.8483 0.047 Uiso 1 1 calc R . .
C23 C 0.2364(3) 0.69279(14) 0.9439(2) 0.0325(8) Uani 1 1 d . . .
C24 C 0.1130(4) 0.86223(16) 0.8570(3) 0.0644(13) Uani 1 1 d . . .
H24A H 0.1884 0.8565 0.8145 0.097 Uiso 1 1 calc R . .
H24B H 0.0819 0.9023 0.8506 0.097 Uiso 1 1 calc R . .
H24C H 0.0435 0.8354 0.8372 0.097 Uiso 1 1 calc R . .
C27 C 0.5618(6) 0.4659(3) 0.6641(4) 0.110(2) Uani 1 1 d . . .
H27A H 0.5846 0.4257 0.6480 0.165 Uiso 1 1 calc R . .
H27B H 0.6408 0.4874 0.6820 0.165 Uiso 1 1 calc R . .
H27C H 0.5202 0.4842 0.6067 0.165 Uiso 1 1 calc R . .
Mn1 Mn 0.36518(5) 0.45738(2) 1.01725(3) 0.02859(15) Uani 1 1 d . . .
Mn2 Mn 0.26810(5) 0.43827(2) 0.78490(4) 0.03288(16) Uani 1 1 d . . .
Mn3 Mn 0.25157(5) 0.56943(2) 0.88863(4) 0.03257(16) Uani 1 1 d . . .
N1 N 0.3548(3) 0.37698(11) 0.95843(18) 0.0311(7) Uani 1 1 d . . .
N2 N 0.2119(3) 0.50891(12) 0.7049(2) 0.0358(7) Uani 1 1 d . . .
N3 N 0.3328(2) 0.58158(11) 1.02402(19) 0.0293(6) Uani 1 1 d . . .
N4 N 0.1767(3) 0.45175(15) 1.1020(2) 0.0509(9) Uani 1 1 d . . .
N5 N 0.0654(4) 0.44485(13) 1.0792(2) 0.0434(8) Uani 1 1 d . . .
N6 N -0.0469(4) 0.43777(16) 1.0533(3) 0.0635(10) Uani 1 1 d . . .
O1W O 0.0567(4) 0.41579(17) 0.8376(3) 0.0829(12) Uani 1 1 d . . .
O1 O 0.4608(2) 0.42728(9) 1.12840(16) 0.0343(6) Uani 1 1 d . . .
O2 O 0.4629(2) 0.30511(10) 1.41966(16) 0.0445(6) Uani 1 1 d . . .
O3 O 0.2422(2) 0.38921(10) 0.67312(16) 0.0439(7) Uani 1 1 d . . .
O4 O 0.1142(3) 0.31415(11) 0.36028(17) 0.0498(7) Uani 1 1 d . . .
O5 O 0.2428(2) 0.65132(10) 0.87379(16) 0.0382(6) Uani 1 1 d . . .
O6 O 0.1501(3) 0.85113(11) 0.9585(2) 0.0521(7) Uani 1 1 d . . .
O7 O 0.2915(2) 0.48808(9) 0.89769(14) 0.0295(5) Uani 1 1 d . . .
O8 O 0.3380(3) 0.37149(9) 0.85610(16) 0.0432(7) Uani 1 1 d . . .
O9 O 0.2142(3) 0.56393(10) 0.75021(18) 0.0482(7) Uani 1 1 d . . .
O10 O 0.4124(2) 0.53606(9) 1.06247(15) 0.0294(5) Uani 1 1 d . . .
O11 O 0.4804(3) 0.46634(15) 0.7392(2) 0.0734(10) Uani 1 1 d . . .
O2W O 0.0571(7) 0.3268(5) 0.8818(6) 0.278(5) Uani 1 1 d . . .
H6 H 0.486(3) 0.4018(13) 1.303(2) 0.023(8) Uiso 1 1 d . . .
H1W2 H 0.080(4) 0.3036(17) 0.815(3) 0.058(13) Uiso 1 1 d . . .
H2W2 H 0.072(3) 0.3062(13) 0.960(2) 0.013(8) Uiso 1 1 d . . .
H1W1 H -0.0025 0.4000 0.8236 0.30(6) Uiso 1 1 d . . .
H2W1 H 0.0664 0.4152 0.9014 0.26(5) 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
C1 N1 1.293(4) . ?
C1 C2 1.430(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.404(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9300 . ?
C5 O2 1.359(4) . ?
C5 C6 1.375(4) . ?
C6 C7 1.395(4) . ?
C6 H6 0.89(3) . ?
C7 O1 1.338(3) . ?
C8 O2 1.427(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.285(4) . ?
C9 C10 1.439(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C15 1.399(5) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9300 . ?
C13 O4 1.361(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 O3 1.333(3) . ?
C16 O4 1.430(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N3 1.289(4) . ?
C17 C18 1.425(4) . ?
C17 H17 0.8597 . ?
C18 C19 1.404(4) . ?
C18 C23 1.405(4) . ?
C19 C20 1.361(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(5) . ?
C20 H20 0.9300 . ?
C21 O6 1.358(4) . ?
C21 C22 1.374(5) . ?
C22 C23 1.399(4) . ?
C22 H22 0.9300 . ?
C23 O5 1.323(4) . ?
C24 O6 1.419(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 O11 1.298(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Mn1 O7 1.8794(19) . ?
Mn1 O1 1.882(2) . ?
Mn1 O10 1.933(2) . ?
Mn1 N1 1.978(3) . ?
Mn1 N4 2.220(3) . ?
Mn1 O10 2.491(2) 3_667 ?
Mn2 O3 1.869(2) . ?
Mn2 O7 1.887(2) . ?
Mn2 O8 1.911(2) . ?
Mn2 N2 1.996(3) . ?
Mn2 O1W 2.304(3) . ?
Mn2 O11 2.316(3) . ?
Mn3 O5 1.861(2) . ?
Mn3 O9 1.878(2) . ?
Mn3 O7 1.883(2) . ?
Mn3 N3 1.988(3) . ?
Mn3 N6 2.213(4) 3_567 ?
N1 O8 1.374(3) . ?
N2 O9 1.381(3) . ?
N3 O10 1.397(3) . ?
N4 N5 1.168(4) . ?
N5 N6 1.190(4) . ?
N6 Mn3 2.213(4) 3_567 ?
O1W H1W1 0.717(3) . ?
O1W H2W1 0.853(4) . ?
O10 Mn1 2.491(2) 3_667 ?
O2W H1W2 1.05(3) . ?
O2W H2W2 1.15(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 C1 123.1(3) . . ?
C3 C2 C1 118.8(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O2 C5 C6 123.7(3) . . ?
O2 C5 C4 115.8(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 126.3(18) . . ?
C7 C6 H6 113.1(18) . . ?
O1 C7 C6 117.9(3) . . ?
O1 C7 C2 122.3(3) . . ?
C6 C7 C2 119.7(3) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 124.7(3) . . ?
N2 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C11 C10 C15 117.9(3) . . ?
C11 C10 C9 118.4(3) . . ?
C15 C10 C9 123.7(3) . . ?
C12 C11 C10 123.3(3) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 117.8(3) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
O4 C13 C14 115.8(3) . . ?
O4 C13 C12 123.7(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
O3 C15 C14 118.5(3) . . ?
O3 C15 C10 122.3(3) . . ?
C14 C15 C10 119.2(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 123.5(3) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 117.8 . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C17 119.4(3) . . ?
C23 C18 C17 121.7(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
O6 C21 C22 124.1(3) . . ?
O6 C21 C20 115.6(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
O5 C23 C22 117.7(3) . . ?
O5 C23 C18 123.5(3) . . ?
C22 C23 C18 118.7(3) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 Mn1 O1 172.42(10) . . ?
O7 Mn1 O10 91.02(9) . . ?
O1 Mn1 O10 88.01(9) . . ?
O7 Mn1 N1 89.16(9) . . ?
O1 Mn1 N1 90.22(10) . . ?
O10 Mn1 N1 167.89(11) . . ?
O7 Mn1 N4 96.73(10) . . ?
O1 Mn1 N4 90.85(11) . . ?
O10 Mn1 N4 95.95(11) . . ?
N1 Mn1 N4 96.05(12) . . ?
O7 Mn1 O10 88.17(8) . 3_667 ?
O1 Mn1 O10 84.25(9) . 3_667 ?
O10 Mn1 O10 81.85(9) . 3_667 ?
N1 Mn1 O10 86.05(9) . 3_667 ?
N4 Mn1 O10 174.68(9) . 3_667 ?
O3 Mn2 O7 179.15(10) . . ?
O3 Mn2 O8 88.51(9) . . ?
O7 Mn2 O8 91.96(9) . . ?
O3 Mn2 N2 90.75(10) . . ?
O7 Mn2 N2 88.85(10) . . ?
O8 Mn2 N2 174.62(12) . . ?
O3 Mn2 O1W 89.36(12) . . ?
O7 Mn2 O1W 89.93(11) . . ?
O8 Mn2 O1W 90.75(13) . . ?
N2 Mn2 O1W 94.57(14) . . ?
O3 Mn2 O11 94.36(10) . . ?
O7 Mn2 O11 86.35(10) . . ?
O8 Mn2 O11 90.51(12) . . ?
N2 Mn2 O11 84.24(12) . . ?
O1W Mn2 O11 176.11(12) . . ?
O5 Mn3 O9 87.31(9) . . ?
O5 Mn3 O7 170.08(10) . . ?
O9 Mn3 O7 92.23(9) . . ?
O5 Mn3 N3 88.71(10) . . ?
O9 Mn3 N3 166.48(12) . . ?
O7 Mn3 N3 89.48(9) . . ?
O5 Mn3 N6 93.82(12) . 3_567 ?
O9 Mn3 N6 99.07(13) . 3_567 ?
O7 Mn3 N6 96.03(11) . 3_567 ?
N3 Mn3 N6 94.08(12) . 3_567 ?
C1 N1 O8 115.7(3) . . ?
C1 N1 Mn1 125.5(2) . . ?
O8 N1 Mn1 118.64(18) . . ?
C9 N2 O9 114.1(3) . . ?
C9 N2 Mn2 126.5(2) . . ?
O9 N2 Mn2 118.85(18) . . ?
C17 N3 O10 114.5(2) . . ?
C17 N3 Mn3 127.7(2) . . ?
O10 N3 Mn3 117.33(18) . . ?
N5 N4 Mn1 134.3(3) . . ?
N4 N5 N6 178.2(4) . . ?
N5 N6 Mn3 142.6(3) . 3_567 ?
Mn2 O1W H1W1 142.9(3) . . ?
Mn2 O1W H2W1 102.0(3) . . ?
H1W1 O1W H2W1 109.7(4) . . ?
C7 O1 Mn1 124.14(18) . . ?
C5 O2 C8 117.5(3) . . ?
C15 O3 Mn2 131.3(2) . . ?
C13 O4 C16 117.8(3) . . ?
C23 O5 Mn3 129.1(2) . . ?
C21 O6 C24 117.2(3) . . ?
Mn1 O7 Mn3 119.73(10) . . ?
Mn1 O7 Mn2 119.80(11) . . ?
Mn3 O7 Mn2 120.35(10) . . ?
N1 O8 Mn2 117.38(17) . . ?
N2 O9 Mn3 119.30(18) . . ?
N3 O10 Mn1 115.06(16) . . ?
N3 O10 Mn1 108.41(16) . 3_667 ?
Mn1 O10 Mn1 98.15(9) . 3_667 ?
C27 O11 Mn2 142.2(3) . . ?
H1W2 O2W H2W2 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.088
