# Supplementary Information (SI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2408932'
loop_
_audit_author_name
_audit_author_address
'Tridib K. Goswami'
;Gauhati University
India
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Mn N4 O2, C6 H11 O4, 2(C3 H6 O2)'
_chemical_formula_sum            'C56 H55 Mn N4 O10'
_chemical_formula_weight         998.98

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.7228(8)
_cell_length_b                   11.0236(9)
_cell_length_c                   13.0907(11)
_cell_angle_alpha                74.085(4)
_cell_angle_beta                 72.020(4)
_cell_angle_gamma                80.958(4)
_cell_volume                     1279.35(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.46

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16078
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5250
_reflns_number_gt                4742
_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    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.5154P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0094(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5250
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07050(17) 0.47878(14) 0.71603(12) 0.0345(3) Uani 1 1 d . . . . .
C2 C 0.0452(2) 0.54518(16) 0.80096(14) 0.0459(4) Uani 1 1 d . . . . .
H2 H 0.075728 0.517096 0.864806 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0309(2) 0.65571(16) 0.77152(14) 0.0464(4) Uani 1 1 d . . . . .
H3 H -0.062131 0.717997 0.811121 0.056 Uiso 1 1 calc R U . . .
C4 C -0.05472(17) 0.65961(14) 0.66824(13) 0.0354(3) Uani 1 1 d . . . . .
C5 C -0.13564(17) 0.75615(14) 0.61356(13) 0.0355(3) Uani 1 1 d . . . . .
C6 C -0.16450(17) 0.75517(13) 0.51620(13) 0.0347(3) Uani 1 1 d . . . . .
C7 C -0.2454(2) 0.85532(16) 0.45823(15) 0.0472(4) Uani 1 1 d . . . . .
H7 H -0.289729 0.928615 0.480436 0.057 Uiso 1 1 calc R U . . .
C8 C -0.2459(2) 0.82444(16) 0.36636(15) 0.0485(4) Uani 1 1 d . . . . .
H8 H -0.290001 0.872598 0.312925 0.058 Uiso 1 1 calc R U . . .
C9 C -0.16622(17) 0.70386(14) 0.36528(12) 0.0350(3) Uani 1 1 d . . . . .
C10 C 0.14292(17) 0.35927(14) 0.71784(12) 0.0351(3) Uani 1 1 d . . . . .
C11 C -0.19674(18) 0.86933(14) 0.66089(13) 0.0387(3) Uani 1 1 d . . . . .
C12 C -0.1074(2) 0.95940(17) 0.65256(17) 0.0551(5) Uani 1 1 d . . . . .
H12 H -0.007916 0.947488 0.621275 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1648(3) 1.06751(19) 0.6905(2) 0.0673(6) Uani 1 1 d . . . . .
H13 H -0.103808 1.127683 0.684630 0.081 Uiso 1 1 calc R U . . .
C14 C -0.3113(3) 1.08591(17) 0.73672(18) 0.0614(5) Uani 1 1 d . . . . .
H14 H -0.349878 1.159229 0.760805 0.074 Uiso 1 1 calc R U . . .
C15 C -0.4004(2) 0.99625(18) 0.74729(16) 0.0543(5) Uani 1 1 d . . . . .
H15 H -0.499538 1.007957 0.780015 0.065 Uiso 1 1 calc R U . . .
C16 C -0.3437(2) 0.88744(17) 0.70931(15) 0.0467(4) Uani 1 1 d . . . . .
H16 H -0.404978 0.826878 0.716603 0.056 Uiso 1 1 calc R U . . .
C17 C 0.19194(19) 0.29055(15) 0.81772(13) 0.0398(4) Uani 1 1 d . . . . .
C18 C 0.1154(3) 0.1945(2) 0.89262(19) 0.0759(7) Uani 1 1 d . . . . .
H18 H 0.034014 0.172771 0.880588 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1571(4) 0.1290(3) 0.9862(2) 0.0989(10) Uani 1 1 d . . . . .
H19 H 0.103633 0.063913 1.036413 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2749(3) 0.1593(2) 1.00475(19) 0.0832(8) Uani 1 1 d . . . . .
H20 H 0.302477 0.116024 1.068014 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3525(3) 0.2530(3) 0.9304(2) 0.0916(9) Uani 1 1 d . . . . .
H21 H 0.434542 0.273322 0.942517 0.110 Uiso 1 1 calc R U . . .
C22 C 0.3120(3) 0.3195(2) 0.83659(19) 0.0707(6) Uani 1 1 d . . . . .
H22 H 0.366563 0.383884 0.786372 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4870(2) 0.60568(19) 0.61738(18) 0.0546(5) Uani 1 1 d . . . . .
C24 C 0.3808(3) 0.6946(2) 0.5638(3) 0.0790(7) Uani 1 1 d . . . . .
H24A H 0.425773 0.717165 0.484636 0.095 Uiso 1 1 calc R U . . .
H24B H 0.297040 0.649232 0.576368 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3308(4) 0.8093(3) 0.6007(4) 0.1207(14) Uani 1 1 d . . . . .
H25A H 0.281324 0.788931 0.678310 0.181 Uiso 1 1 calc R U . . .
H25B H 0.265445 0.859362 0.560504 0.181 Uiso 1 1 calc R U . . .
H25C H 0.412179 0.856305 0.587819 0.181 Uiso 1 1 calc R U . . .
C26 C 0.6990(3) 0.4151(2) 0.89002(18) 0.0671(6) Uani 1 1 d . . . . .
C27 C 0.7235(4) 0.3827(3) 1.0022(2) 0.0995(10) Uani 1 1 d . . . . .
H27A H 0.818295 0.407198 0.994786 0.119 Uiso 1 1 calc R U . . .
H27B H 0.651655 0.431785 1.048016 0.119 Uiso 1 1 calc R U . . .
C28 C 0.7154(6) 0.2497(5) 1.0579(3) 0.1590(19) Uani 1 1 d . . . . .
H28A H 0.615597 0.231131 1.088510 0.239 Uiso 1 1 calc R U . . .
H28B H 0.761556 0.230443 1.116177 0.239 Uiso 1 1 calc R U . . .
H28C H 0.763761 0.199330 1.005765 0.239 Uiso 1 1 calc R U . . .
Mn1 Mn 0.000000 0.500000 0.500000 0.02874(11) Uani 1 2 d S . P . .
N1 N 0.00933(13) 0.55052(11) 0.63474(10) 0.0318(3) Uani 1 1 d . . . . .
N2 N -0.11820(13) 0.66219(11) 0.45828(10) 0.0316(3) Uani 1 1 d . . . . .
O1 O -0.19780(14) 0.40188(12) 0.60203(11) 0.0415(3) Uani 1 1 d . . . . .
O2 O 0.51891(18) 0.62171(14) 0.69582(14) 0.0708(4) Uani 1 1 d . . . . .
O3 O 0.54091(16) 0.51030(16) 0.57618(14) 0.0707(4) Uani 1 1 d . . . . .
O4 O 0.7413(2) 0.34640(18) 0.82866(13) 0.0844(5) Uani 1 1 d . . . . .
O5 O 0.6316(3) 0.5271(2) 0.86517(18) 0.0917(6) Uani 1 1 d . . . . .
H1B H -0.211(2) 0.381(2) 0.673(2) 0.063(7) Uiso 1 1 d . . . . .
H1A H -0.270(3) 0.432(2) 0.593(2) 0.070(8) Uiso 1 1 d . . . . .
H5O H 0.610(4) 0.540(4) 0.806(3) 0.136(15) Uiso 1 1 d . . . . .
H3A H 0.500000 0.500000 0.500000 0.124(15) Uiso 1 2 d S . 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
C1 N1 1.3758(18) . ?
C1 C10 1.390(2) . ?
C1 C2 1.433(2) . ?
C2 C3 1.347(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(2) . ?
C3 H3 0.9300 . ?
C4 N1 1.3825(18) . ?
C4 C5 1.389(2) . ?
C5 C6 1.390(2) . ?
C5 C11 1.502(2) . ?
C6 N2 1.3778(18) . ?
C6 C7 1.432(2) . ?
C7 C8 1.338(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.431(2) . ?
C8 H8 0.9300 . ?
C9 N2 1.3740(18) . ?
C9 C10 1.390(2) 2_566 ?
C10 C17 1.496(2) . ?
C11 C16 1.380(2) . ?
C11 C12 1.381(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.365(3) . ?
C17 C18 1.366(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.351(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.223(3) . ?
C23 O3 1.278(2) . ?
C23 C24 1.506(3) . ?
C24 C25 1.437(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O4 1.191(3) . ?
C26 O5 1.311(3) . ?
C26 C27 1.498(3) . ?
C27 C28 1.450(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Mn1 N2 2.0054(11) . ?
Mn1 N2 2.0055(11) 2_566 ?
Mn1 N1 2.0207(12) . ?
Mn1 N1 2.0207(12) 2_566 ?
Mn1 O1 2.2200(12) . ?
Mn1 O1 2.2200(12) 2_566 ?
O1 H1B 0.87(3) . ?
O1 H1A 0.75(3) . ?
O3 H3A 1.2194(15) . ?
O5 H5O 0.84(4) . ?

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 C10 125.88(13) . . ?
N1 C1 C2 109.33(13) . . ?
C10 C1 C2 124.77(14) . . ?
C3 C2 C1 107.57(14) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.39(14) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.89(13) . . ?
N1 C4 C3 109.42(13) . . ?
C5 C4 C3 124.63(14) . . ?
C4 C5 C6 123.91(14) . . ?
C4 C5 C11 119.08(13) . . ?
C6 C5 C11 117.00(13) . . ?
N2 C6 C5 126.69(13) . . ?
N2 C6 C7 109.03(13) . . ?
C5 C6 C7 124.26(14) . . ?
C8 C7 C6 107.67(14) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 107.56(14) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 126.40(13) . 2_566 ?
N2 C9 C8 109.27(13) . . ?
C10 C9 C8 124.33(14) 2_566 . ?
C9 C10 C1 123.97(14) 2_566 . ?
C9 C10 C17 117.44(13) 2_566 . ?
C1 C10 C17 118.49(13) . . ?
C16 C11 C12 118.99(15) . . ?
C16 C11 C5 120.54(15) . . ?
C12 C11 C5 120.42(15) . . ?
C11 C12 C13 120.48(19) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.85(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.35(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.14(17) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.37(17) . . ?
C22 C17 C10 122.36(17) . . ?
C18 C17 C10 119.27(16) . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 120.0(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O2 C23 O3 121.69(18) . . ?
O2 C23 C24 122.9(2) . . ?
O3 C23 C24 115.4(2) . . ?
C25 C24 C23 116.4(2) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 O5 123.8(2) . . ?
O4 C26 C27 122.6(3) . . ?
O5 C26 C27 113.5(2) . . ?
C28 C27 C26 113.9(3) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 Mn1 N2 180.00(6) . 2_566 ?
N2 Mn1 N1 90.09(5) . . ?
N2 Mn1 N1 89.91(5) 2_566 . ?
N2 Mn1 N1 89.91(5) . 2_566 ?
N2 Mn1 N1 90.09(5) 2_566 2_566 ?
N1 Mn1 N1 180.0 . 2_566 ?
N2 Mn1 O1 91.69(5) . . ?
N2 Mn1 O1 88.31(5) 2_566 . ?
N1 Mn1 O1 89.15(5) . . ?
N1 Mn1 O1 90.85(5) 2_566 . ?
N2 Mn1 O1 88.31(5) . 2_566 ?
N2 Mn1 O1 91.69(5) 2_566 2_566 ?
N1 Mn1 O1 90.85(5) . 2_566 ?
N1 Mn1 O1 89.15(5) 2_566 2_566 ?
O1 Mn1 O1 180.0 . 2_566 ?
C1 N1 C4 106.28(12) . . ?
C1 N1 Mn1 126.79(10) . . ?
C4 N1 Mn1 126.74(10) . . ?
C9 N2 C6 106.46(11) . . ?
C9 N2 Mn1 126.87(10) . . ?
C6 N2 Mn1 126.65(10) . . ?
Mn1 O1 H1B 116.8(15) . . ?
Mn1 O1 H1A 117.9(19) . . ?
H1B O1 H1A 106(2) . . ?
C23 O3 H3A 117.27(14) . . ?
C26 O5 H5O 112(3) . . ?

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
N1 C1 C2 C3 0.2(2) . . . . ?
C10 C1 C2 C3 -178.47(16) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 N1 -0.7(2) . . . . ?
C2 C3 C4 C5 176.66(17) . . . . ?
N1 C4 C5 C6 0.6(3) . . . . ?
C3 C4 C5 C6 -176.30(16) . . . . ?
N1 C4 C5 C11 -179.43(14) . . . . ?
C3 C4 C5 C11 3.7(3) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C11 C5 C6 N2 179.27(15) . . . . ?
C4 C5 C6 C7 -178.77(16) . . . . ?
C11 C5 C6 C7 1.2(2) . . . . ?
N2 C6 C7 C8 -1.0(2) . . . . ?
C5 C6 C7 C8 177.32(17) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 N2 0.3(2) . . . . ?
C7 C8 C9 C10 -179.85(17) . . . 2_566 ?
N1 C1 C10 C9 1.4(3) . . . 2_566 ?
C2 C1 C10 C9 179.86(16) . . . 2_566 ?
N1 C1 C10 C17 -175.02(15) . . . . ?
C2 C1 C10 C17 3.4(2) . . . . ?
C4 C5 C11 C16 -108.31(19) . . . . ?
C6 C5 C11 C16 71.7(2) . . . . ?
C4 C5 C11 C12 74.3(2) . . . . ?
C6 C5 C11 C12 -105.69(19) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C5 C11 C12 C13 176.28(18) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C5 C11 C16 C15 -176.33(16) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C9 C10 C17 C22 106.0(2) 2_566 . . . ?
C1 C10 C17 C22 -77.4(2) . . . . ?
C9 C10 C17 C18 -73.4(2) 2_566 . . . ?
C1 C10 C17 C18 103.3(2) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C10 C17 C18 C19 -179.8(2) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C18 C17 C22 C21 -0.7(4) . . . . ?
C10 C17 C22 C21 179.9(2) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
O2 C23 C24 C25 7.4(4) . . . . ?
O3 C23 C24 C25 -173.5(3) . . . . ?
O4 C26 C27 C28 -36.5(5) . . . . ?
O5 C26 C27 C28 145.7(3) . . . . ?
C10 C1 N1 C4 178.05(15) . . . . ?
C2 C1 N1 C4 -0.60(18) . . . . ?
C10 C1 N1 Mn1 2.8(2) . . . . ?
C2 C1 N1 Mn1 -175.83(11) . . . . ?
C5 C4 N1 C1 -176.51(15) . . . . ?
C3 C4 N1 C1 0.77(18) . . . . ?
C5 C4 N1 Mn1 -1.3(2) . . . . ?
C3 C4 N1 Mn1 176.01(11) . . . . ?
C10 C9 N2 C6 179.24(15) 2_566 . . . ?
C8 C9 N2 C6 -0.88(18) . . . . ?
C10 C9 N2 Mn1 0.5(2) 2_566 . . . ?
C8 C9 N2 Mn1 -179.57(11) . . . . ?
C5 C6 N2 C9 -177.13(15) . . . . ?
C7 C6 N2 C9 1.15(18) . . . . ?
C5 C6 N2 Mn1 1.6(2) . . . . ?
C7 C6 N2 Mn1 179.85(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C27 H27B O5 0.97 2.65 3.477(4) 143.0 2_667 yes
O5 H5O O2 0.84(4) 1.87(4) 2.660(3) 157(4) . yes
O3 H3A O3 1.2194(15) 1.2194(15) 2.439(3) 180.000(1) 2_666 yes
C27 H27B O5 0.97 2.65 3.477(4) 143.0 2_667 yes
O5 H5O O2 0.84(4) 1.87(4) 2.660(3) 157(4) . yes
O3 H3A O3 1.2194(15) 1.2194(15) 2.439(3) 180.000(1) 2_666 yes

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2408985'
loop_
_audit_author_name
_audit_author_address
'Tridib K. Goswami'
;Gauhati University
India
;
_audit_update_record             
;
2025-07-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl4 Mn N4 O2, C6 H11 O4, 4(C3 H6 O2)'
_chemical_formula_sum            'C62 H63 Cl4 Mn N4 O14'
_chemical_formula_weight         1284.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7394(2)
_cell_length_b                   9.48030(10)
_cell_length_c                   26.7201(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5660(10)
_cell_angle_gamma                90
_cell_volume                     3191.08(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    11636
_cell_measurement_theta_min      4.4600
_cell_measurement_theta_max      77.6590

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.768
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_absorpt_special_details   
'Absorption correction using spherical harmonics'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22604
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         69.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6028
_reflns_number_gt                5301
_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       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_structure_solution    'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+1.3753P] 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         6028
_refine_ls_number_parameters     378
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.36093(19) 0.5617(3) 0.39954(8) 0.0439(5) Uani 1 1 d . . . . .
C2 C 0.3610(2) 0.6403(3) 0.35371(9) 0.0550(6) Uani 1 1 d . . . . .
H2 H 0.306356 0.643930 0.326478 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4542(2) 0.7076(3) 0.35729(9) 0.0545(6) Uani 1 1 d . . . . .
H3 H 0.476069 0.766267 0.332926 0.065 Uiso 1 1 calc R U . . .
C4 C 0.51418(19) 0.6730(2) 0.40533(9) 0.0444(5) Uani 1 1 d . . . . .
C5 C 0.61538(19) 0.7244(3) 0.42314(9) 0.0448(5) Uani 1 1 d . . . . .
C6 C 0.67180(19) 0.6925(3) 0.47039(9) 0.0461(5) Uani 1 1 d . . . . .
C7 C 0.7761(2) 0.7447(3) 0.48877(11) 0.0579(7) Uani 1 1 d . . . . .
H7 H 0.815825 0.805884 0.471870 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8057(2) 0.6889(3) 0.53492(11) 0.0578(7) Uani 1 1 d . . . . .
H8 H 0.869795 0.704355 0.555854 0.069 Uiso 1 1 calc R U . . .
C9 C 0.72054(19) 0.6012(3) 0.54599(9) 0.0463(5) Uani 1 1 d . . . . .
C10 C 0.7228(2) 0.5221(3) 0.58998(9) 0.0455(5) Uani 1 1 d . . . . .
C11 C 0.66569(14) 0.81959(16) 0.38876(6) 0.0471(5) Uani 1 1 d G . . . .
C12 C 0.72466(16) 0.76296(13) 0.35384(7) 0.0634(7) Uani 1 1 d G . . . .
H12 H 0.733070 0.665779 0.351817 0.076 Uiso 1 1 calc R U . . .
C13 C 0.77108(16) 0.85158(19) 0.32194(7) 0.0703(8) Uani 1 1 d G . . . .
H13 H 0.810534 0.813693 0.298575 0.084 Uiso 1 1 calc R U . . .
C14 C 0.75851(17) 0.99683(18) 0.32496(8) 0.0637(8) Uani 1 1 d G . . . .
C15 C 0.69954(19) 1.05346(13) 0.35988(9) 0.0786(10) Uani 1 1 d G . . . .
H15 H 0.691137 1.150638 0.361901 0.094 Uiso 1 1 calc R U . . .
C16 C 0.65313(17) 0.96484(17) 0.39178(7) 0.0723(9) Uani 1 1 d G . . . .
H16 H 0.613672 1.002726 0.415143 0.087 Uiso 1 1 calc R U . . .
C17 C 0.82302(12) 0.52120(19) 0.62741(7) 0.0504(6) Uani 1 1 d G . . . .
C18 C 0.84635(14) 0.62815(18) 0.66290(8) 0.0663(7) Uani 1 1 d G . . . .
H18 H 0.799209 0.702648 0.663892 0.080 Uiso 1 1 calc R U . . .
C19 C 0.94015(17) 0.6238(2) 0.69692(7) 0.0768(9) Uani 1 1 d G . . . .
H19 H 0.955761 0.695334 0.720665 0.092 Uiso 1 1 calc R U . . .
C20 C 1.01061(14) 0.5124(2) 0.69544(8) 0.0730(9) Uani 1 1 d G . . . .
C21 C 0.98728(15) 0.4055(2) 0.65994(10) 0.0899(12) Uani 1 1 d G . . . .
H21 H 1.034425 0.330979 0.658952 0.108 Uiso 1 1 calc R U . . .
C22 C 0.89348(16) 0.40985(19) 0.62593(8) 0.0769(9) Uani 1 1 d G . . . .
H22 H 0.877872 0.338290 0.602179 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4741(3) 0.2918(4) 0.32759(12) 0.0724(8) Uani 1 1 d . . . . .
C24 C 0.4728(4) 0.3493(6) 0.27526(14) 0.1104(15) Uani 1 1 d . . . . .
H24A H 0.464780 0.271141 0.251552 0.132 Uiso 1 1 calc R U . . .
H24B H 0.410959 0.409406 0.267184 0.132 Uiso 1 1 calc R U . . .
C25 C 0.5673(5) 0.4302(6) 0.26768(18) 0.130(2) Uani 1 1 d . . . . .
H25A H 0.577258 0.506525 0.291516 0.196 Uiso 1 1 calc R U . . .
H25B H 0.557998 0.467292 0.233881 0.196 Uiso 1 1 calc R U . . .
H25C H 0.628345 0.369676 0.272681 0.196 Uiso 1 1 calc R U . . .
C26 C 0.3682(3) -0.0065(3) 0.44338(14) 0.0686(8) Uani 1 1 d . . . . .
C27 C 0.2624(3) -0.0697(4) 0.42589(16) 0.0912(11) Uani 1 1 d . . . . .
H27A H 0.270563 -0.171427 0.425270 0.109 Uiso 1 1 calc R U . . .
H27B H 0.216396 -0.048147 0.450692 0.109 Uiso 1 1 calc R U . . .
C28 C 0.2088(5) -0.0241(6) 0.3758(2) 0.128(2) Uani 1 1 d . . . . .
H28A H 0.194695 0.075348 0.376483 0.192 Uiso 1 1 calc R U . . .
H28B H 0.143089 -0.074381 0.367517 0.192 Uiso 1 1 calc R U . . .
H28C H 0.253608 -0.043399 0.350738 0.192 Uiso 1 1 calc R U . . .
C29 C 0.0667(4) -0.1770(8) 0.5150(3) 0.128(2) Uani 1 1 d . . . . .
C30 C 0.1269(6) -0.3258(9) 0.5242(4) 0.181(3) Uani 1 1 d . . . . .
H30A H 0.091166 -0.394010 0.500508 0.218 Uiso 1 1 calc R U . . .
H30B H 0.198687 -0.314954 0.516722 0.218 Uiso 1 1 calc R U . . .
C31 C 0.1320(6) -0.3790(9) 0.5722(4) 0.186(3) Uani 1 1 d . . . . .
H31A H 0.123849 -0.303566 0.595290 0.279 Uiso 1 1 calc R U . . .
H31B H 0.199427 -0.423921 0.581972 0.279 Uiso 1 1 calc R U . . .
H31C H 0.076163 -0.446633 0.572926 0.279 Uiso 1 1 calc R U . . .
N1 N 0.45562(15) 0.5825(2) 0.43078(7) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.63861(15) 0.6058(2) 0.50619(7) 0.0420(4) Uani 1 1 d . . . . .
O1 O 0.58048(16) 0.3202(2) 0.46695(7) 0.0514(4) Uani 1 1 d D . . . .
O2 O 0.5384(2) 0.3260(3) 0.36273(8) 0.0806(7) Uani 1 1 d . . . . .
O3 O 0.3969(2) 0.2022(3) 0.33075(11) 0.0973(8) Uani 1 1 d . . . . .
O4 O 0.4074(2) 0.0880(3) 0.42066(9) 0.0845(7) Uani 1 1 d . . . . .
O5 O 0.4155(2) -0.0564(3) 0.48541(9) 0.0854(7) Uani 1 1 d . . . . .
O6 O 0.0365(3) -0.1543(5) 0.4696(2) 0.1508(15) Uani 1 1 d . . . . .
H6 H 0.001594 -0.081358 0.466378 0.226 Uiso 1 1 calc R U . . .
O7 O 0.0541(4) -0.1040(6) 0.5500(2) 0.1475(16) Uani 1 1 d . . . . .
Cl1 Cl 0.81609(9) 1.10754(11) 0.28555(4) 0.1016(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12686(9) 0.50465(13) 0.73771(5) 0.1180(5) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.03667(16) Uani 1 2 d S . P . .
H1B H 0.569(4) 0.314(5) 0.4374(12) 0.108(16) Uiso 1 1 d D . . . .
H1A H 0.574(3) 0.245(3) 0.4799(12) 0.062(9) Uiso 1 1 d D . . . .
H3O H 0.396(4) 0.157(6) 0.365(2) 0.138(18) Uiso 1 1 d . . . . .
H5O H 0.500000 0.000000 0.500000 0.16(3) Uiso 1 2 d S . 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
C1 N1 1.375(3) . ?
C1 C10 1.391(3) 3_666 ?
C1 C2 1.434(3) . ?
C2 C3 1.338(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.430(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.381(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.390(3) . ?
C5 C11 1.498(2) . ?
C6 N2 1.374(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.343(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.432(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.375(3) . ?
C9 C10 1.391(3) . ?
C10 C17 1.500(3) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 Cl1 1.7259(13) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 Cl2 1.7250(15) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.195(4) . ?
C23 O3 1.312(5) . ?
C23 C24 1.498(5) . ?
C24 C25 1.467(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O4 1.229(4) . ?
C26 O5 1.283(4) . ?
C26 C27 1.485(5) . ?
C27 C28 1.475(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O7 1.194(8) . ?
C29 O6 1.237(8) . ?
C29 C30 1.607(10) . ?
C30 C31 1.370(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 Mn1 2.0102(18) . ?
N2 Mn1 2.0162(18) . ?
O1 Mn1 2.2377(18) . ?
O1 H1B 0.78(3) . ?
O1 H1A 0.80(3) . ?
O3 H3O 1.02(6) . ?
O5 H5O 1.213(3) . ?
O6 H6 0.8200 . ?

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 C10 126.1(2) . 3_666 ?
N1 C1 C2 109.4(2) . . ?
C10 C1 C2 124.5(2) 3_666 . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 126.1(2) . . ?
N1 C4 C3 109.2(2) . . ?
C5 C4 C3 124.7(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 C11 118.5(2) . . ?
C4 C5 C11 117.4(2) . . ?
N2 C6 C5 126.2(2) . . ?
N2 C6 C7 109.5(2) . . ?
C5 C6 C7 124.3(2) . . ?
C8 C7 C6 107.3(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 126.0(2) . . ?
N2 C9 C8 109.4(2) . . ?
C10 C9 C8 124.5(2) . . ?
C1 C10 C9 123.9(2) 3_666 . ?
C1 C10 C17 117.7(2) 3_666 . ?
C9 C10 C17 118.3(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C5 120.15(14) . . ?
C16 C11 C5 119.85(14) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 Cl1 120.26(11) . . ?
C15 C14 Cl1 119.74(11) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C10 121.67(15) . . ?
C22 C17 C10 118.33(15) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 Cl2 119.41(14) . . ?
C19 C20 Cl2 120.59(14) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O2 C23 O3 123.9(3) . . ?
O2 C23 C24 123.1(4) . . ?
O3 C23 C24 113.0(3) . . ?
C25 C24 C23 115.1(4) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 O5 121.9(4) . . ?
O4 C26 C27 123.7(4) . . ?
O5 C26 C27 114.3(3) . . ?
C28 C27 C26 116.3(4) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O6 127.6(8) . . ?
O7 C29 C30 120.4(7) . . ?
O6 C29 C30 112.0(8) . . ?
C31 C30 C29 114.9(8) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C4 106.24(18) . . ?
C1 N1 Mn1 127.14(15) . . ?
C4 N1 Mn1 126.62(15) . . ?
C6 N2 C9 106.30(19) . . ?
C6 N2 Mn1 126.64(16) . . ?
C9 N2 Mn1 127.01(15) . . ?
Mn1 O1 H1B 115(3) . . ?
Mn1 O1 H1A 115(2) . . ?
H1B O1 H1A 111(4) . . ?
C23 O3 H3O 116(3) . . ?
C26 O5 H5O 113.4(2) . . ?
C29 O6 H6 109.5 . . ?
N1 Mn1 N1 180.0 3_666 . ?
N1 Mn1 N2 89.73(8) 3_666 . ?
N1 Mn1 N2 90.27(8) . . ?
N1 Mn1 N2 90.27(8) 3_666 3_666 ?
N1 Mn1 N2 89.73(8) . 3_666 ?
N2 Mn1 N2 180.0 . 3_666 ?
N1 Mn1 O1 89.09(7) 3_666 . ?
N1 Mn1 O1 90.92(7) . . ?
N2 Mn1 O1 87.96(8) . . ?
N2 Mn1 O1 92.04(8) 3_666 . ?
N1 Mn1 O1 90.91(7) 3_666 3_666 ?
N1 Mn1 O1 89.09(7) . 3_666 ?
N2 Mn1 O1 92.04(8) . 3_666 ?
N2 Mn1 O1 87.96(8) 3_666 3_666 ?
O1 Mn1 O1 180.0 . 3_666 ?

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
N1 C1 C2 C3 -0.1(3) . . . . ?
C10 C1 C2 C3 179.9(3) 3_666 . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 N1 0.4(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
N1 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
N1 C4 C5 C11 178.8(2) . . . . ?
C3 C4 C5 C11 -1.7(4) . . . . ?
C4 C5 C6 N2 0.9(4) . . . . ?
C11 C5 C6 N2 -179.0(2) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C11 C5 C6 C7 -0.1(4) . . . . ?
N2 C6 C7 C8 0.6(3) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 N2 -0.6(3) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
N2 C9 C10 C1 -2.0(4) . . . 3_666 ?
C8 C9 C10 C1 179.4(3) . . . 3_666 ?
N2 C9 C10 C17 175.0(2) . . . . ?
C8 C9 C10 C17 -3.6(4) . . . . ?
C6 C5 C11 C12 92.1(2) . . . . ?
C4 C5 C11 C12 -87.8(2) . . . . ?
C6 C5 C11 C16 -88.0(2) . . . . ?
C4 C5 C11 C16 92.1(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C5 C11 C12 C13 179.88(19) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 Cl1 179.89(18) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Cl1 C14 C15 C16 -179.89(18) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C5 C11 C16 C15 -179.89(19) . . . . ?
C1 C10 C17 C18 -99.7(2) 3_666 . . . ?
C9 C10 C17 C18 83.1(3) . . . . ?
C1 C10 C17 C22 80.4(3) 3_666 . . . ?
C9 C10 C17 C22 -96.8(2) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C10 C17 C18 C19 -179.9(2) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 Cl2 -179.48(18) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
Cl2 C20 C21 C22 179.48(18) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C10 C17 C22 C21 179.9(2) . . . . ?
O2 C23 C24 C25 11.0(7) . . . . ?
O3 C23 C24 C25 -169.8(4) . . . . ?
O4 C26 C27 C28 6.4(6) . . . . ?
O5 C26 C27 C28 -175.2(4) . . . . ?
O7 C29 C30 C31 19.0(11) . . . . ?
O6 C29 C30 C31 -159.8(7) . . . . ?
C10 C1 N1 C4 -179.7(2) 3_666 . . . ?
C2 C1 N1 C4 0.3(3) . . . . ?
C10 C1 N1 Mn1 -0.4(4) 3_666 . . . ?
C2 C1 N1 Mn1 179.65(17) . . . . ?
C5 C4 N1 C1 179.2(2) . . . . ?
C3 C4 N1 C1 -0.4(3) . . . . ?
C5 C4 N1 Mn1 -0.2(4) . . . . ?
C3 C4 N1 Mn1 -179.76(17) . . . . ?
C5 C6 N2 C9 178.0(2) . . . . ?
C7 C6 N2 C9 -1.0(3) . . . . ?
C5 C6 N2 Mn1 0.5(4) . . . . ?
C7 C6 N2 Mn1 -178.48(18) . . . . ?
C10 C9 N2 C6 -177.8(2) . . . . ?
C8 C9 N2 C6 1.0(3) . . . . ?
C10 C9 N2 Mn1 -0.3(4) . . . . ?
C8 C9 N2 Mn1 178.48(18) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2408984'
loop_
_audit_author_name
_audit_author_address
'Tridib K. Goswami'
;Gauhati University
India
;
_audit_update_record             
;
2025-07-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 F4 Mn N4 O2, C6 H11 O4, 3(C3 H6 O2)'
_chemical_formula_sum            'C59 H57 F4 Mn N4 O12'
_chemical_formula_weight         1145.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2702(12)
_cell_length_b                   14.4396(18)
_cell_length_c                   22.878(3)
_cell_angle_alpha                72.099(4)
_cell_angle_beta                 89.438(5)
_cell_angle_gamma                72.965(5)
_cell_volume                     2775.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6157
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.66

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48372
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.939
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12091
_reflns_number_gt                7327
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+0.8341P] 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         12091
_refine_ls_number_parameters     755
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0152(4) 0.6192(2) 0.86608(14) 0.0338(8) Uani 1 1 d . . . . .
C2 C 0.1018(4) 0.6120(3) 0.81458(16) 0.0432(9) Uani 1 1 d . . . . .
H2 H 0.085780 0.661278 0.775911 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2099(4) 0.5214(3) 0.83212(16) 0.0431(9) Uani 1 1 d . . . . .
H3 H 0.281579 0.496044 0.807659 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1954(4) 0.4709(2) 0.89513(15) 0.0329(7) Uani 1 1 d . . . . .
C5 C 0.2901(4) 0.3757(2) 0.93073(15) 0.0338(8) Uani 1 1 d . . . . .
C6 C 0.4108(4) 0.3190(3) 0.89913(15) 0.0371(8) Uani 1 1 d . . . . .
C7 C 0.5547(4) 0.3272(3) 0.9003(2) 0.0521(10) Uani 1 1 d . . . . .
H7 H 0.576589 0.369642 0.919946 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6688(5) 0.2727(3) 0.8724(2) 0.0619(12) Uani 1 1 d . . . . .
H8 H 0.765888 0.278714 0.872878 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6333(5) 0.2111(3) 0.84466(19) 0.0575(12) Uani 1 1 d . . . . .
C10 C 0.4922(6) 0.2004(4) 0.8422(2) 0.0737(14) Uani 1 1 d . . . . .
H10 H 0.471420 0.157874 0.822294 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3804(5) 0.2553(3) 0.8704(2) 0.0617(12) Uani 1 1 d . . . . .
H11 H 0.283692 0.248620 0.869866 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2770(4) 0.3297(2) 0.99251(15) 0.0340(8) Uani 1 1 d . . . . .
C13 C 0.3754(4) 0.2320(3) 1.02897(16) 0.0417(9) Uani 1 1 d . . . . .
H13 H 0.458500 0.191245 1.016037 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3251(4) 0.2106(3) 1.08530(17) 0.0413(9) Uani 1 1 d . . . . .
H14 H 0.367466 0.151969 1.118580 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1947(4) 0.2937(2) 1.08513(15) 0.0335(8) Uani 1 1 d . . . . .
C16 C -0.1080(4) 0.7024(2) 0.86542(15) 0.0349(8) Uani 1 1 d . . . . .
C17 C -0.1455(4) 0.7946(3) 0.80891(15) 0.0383(8) Uani 1 1 d . . . . .
C18 C -0.0883(5) 0.8736(3) 0.80626(18) 0.0550(11) Uani 1 1 d . . . . .
H18 H -0.029870 0.869787 0.840242 0.066 Uiso 1 1 calc R U . . .
C19 C -0.1158(6) 0.9586(3) 0.7541(2) 0.0660(13) Uani 1 1 d . . . . .
H19 H -0.076872 1.011649 0.752846 0.079 Uiso 1 1 calc R U . . .
C20 C -0.2013(6) 0.9627(3) 0.7048(2) 0.0626(12) Uani 1 1 d . . . . .
C21 C -0.2624(6) 0.8878(4) 0.70640(19) 0.0655(13) Uani 1 1 d . . . . .
H21 H -0.323139 0.893279 0.672644 0.079 Uiso 1 1 calc R U . . .
C22 C -0.2338(5) 0.8030(3) 0.75852(18) 0.0552(11) Uani 1 1 d . . . . .
H22 H -0.274858 0.750992 0.759503 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8425(4) 0.3590(2) 0.43871(15) 0.0346(8) Uani 1 1 d . . . . .
C24 C 0.7826(4) 0.2961(3) 0.41034(15) 0.0375(8) Uani 1 1 d . . . . .
C25 C 0.6344(5) 0.2958(3) 0.41324(19) 0.0545(10) Uani 1 1 d . . . . .
H25 H 0.570133 0.334626 0.434279 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5791(6) 0.2387(4) 0.3853(2) 0.0642(12) Uani 1 1 d . . . . .
H26 H 0.478899 0.238765 0.387602 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6741(6) 0.1830(3) 0.35468(18) 0.0594(12) Uani 1 1 d . . . . .
C28 C 0.8203(7) 0.1813(3) 0.3499(2) 0.0683(13) Uani 1 1 d . . . . .
H28 H 0.882725 0.142688 0.328294 0.082 Uiso 1 1 calc R U . . .
C29 C 0.8751(5) 0.2384(3) 0.37807(19) 0.0569(11) Uani 1 1 d . . . . .
H29 H 0.975458 0.237994 0.375181 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9094(4) 0.3143(2) 0.49949(15) 0.0344(8) Uani 1 1 d . . . . .
C31 C 0.9149(5) 0.2141(3) 0.53762(16) 0.0442(9) Uani 1 1 d . . . . .
H31 H 0.874278 0.169071 0.527055 0.053 Uiso 1 1 calc R U . . .
C32 C 0.9894(5) 0.1975(3) 0.59142(16) 0.0456(9) Uani 1 1 d . . . . .
H32 H 1.010645 0.138194 0.625151 0.055 Uiso 1 1 calc R U . . .
C33 C 1.0309(4) 0.2868(2) 0.58793(14) 0.0351(8) Uani 1 1 d . . . . .
C34 C 1.1115(4) 0.2983(2) 0.63480(14) 0.0363(8) Uani 1 1 d . . . . .
C35 C 1.1625(4) 0.2092(3) 0.69421(15) 0.0385(8) Uani 1 1 d . . . . .
C36 C 1.2887(5) 0.1282(3) 0.69712(17) 0.0531(11) Uani 1 1 d . . . . .
H36 H 1.340973 0.127457 0.662280 0.064 Uiso 1 1 calc R U . . .
C37 C 1.3384(6) 0.0481(3) 0.75134(19) 0.0659(14) Uani 1 1 d . . . . .
H37 H 1.423632 -0.006609 0.753250 0.079 Uiso 1 1 calc R U . . .
C38 C 1.2614(6) 0.0504(3) 0.80153(17) 0.0581(12) Uani 1 1 d . . . . .
C39 C 1.1368(6) 0.1283(3) 0.80092(17) 0.0630(13) Uani 1 1 d . . . . .
H39 H 1.085684 0.128169 0.836110 0.076 Uiso 1 1 calc R U . . .
C40 C 1.0874(5) 0.2085(3) 0.74606(17) 0.0545(11) Uani 1 1 d . . . . .
H40 H 1.001661 0.262656 0.744573 0.065 Uiso 1 1 calc R U . . .
C41 C 1.1482(4) 0.3861(2) 0.63129(14) 0.0346(8) Uani 1 1 d . . . . .
C42 C 1.2274(4) 0.4002(3) 0.67960(15) 0.0428(9) Uani 1 1 d . . . . .
H42 H 1.263690 0.352266 0.718161 0.051 Uiso 1 1 calc R U . . .
C43 C 1.2400(4) 0.4954(3) 0.65937(15) 0.0422(9) Uani 1 1 d . . . . .
H43 H 1.286408 0.525208 0.681210 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8321(4) 0.4580(2) 0.40259(14) 0.0342(8) Uani 1 1 d . . . . .
C45 C 0.7339(9) 0.0134(5) 0.0011(3) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.680753 0.080611 -0.025810 0.196 Uiso 1 1 calc R U . . .
H45B H 0.784416 0.018765 0.035799 0.196 Uiso 1 1 calc R U . . .
H45C H 0.663189 -0.023931 0.015280 0.196 Uiso 1 1 calc R U . . .
C46 C 0.8478(6) -0.0411(4) -0.0330(2) 0.0738(14) Uani 1 1 d . . . . .
H46A H 0.917132 -0.002020 -0.048203 0.089 Uiso 1 1 calc R U . . .
H46B H 0.796188 -0.045239 -0.068395 0.089 Uiso 1 1 calc R U . . .
C47 C 0.9372(5) -0.1477(3) 0.0064(2) 0.0596(11) Uani 1 1 d . . . . .
C48 C 0.6415(6) 0.2388(4) 0.1842(2) 0.0776(15) Uani 1 1 d . . . . .
H48A H 0.545813 0.225361 0.186217 0.116 Uiso 1 1 calc R U . . .
H48B H 0.639464 0.288445 0.204329 0.116 Uiso 1 1 calc R U . . .
H48C H 0.720599 0.176727 0.204307 0.116 Uiso 1 1 calc R U . . .
C49 C 0.6705(5) 0.2793(3) 0.11813(19) 0.0578(11) Uani 1 1 d . . . . .
H49A H 0.771771 0.285908 0.116736 0.069 Uiso 1 1 calc R U . . .
H49B H 0.668151 0.229606 0.097971 0.069 Uiso 1 1 calc R U . . .
C50 C 0.5621(5) 0.3792(3) 0.08258(18) 0.0468(9) Uani 1 1 d . . . . .
C51 C 0.1741(10) 0.4113(6) 0.3128(3) 0.147(4) Uani 1 1 d . . . . .
H51A H 0.149801 0.359517 0.300356 0.220 Uiso 1 1 calc R U . . .
H51B H 0.111837 0.425737 0.344668 0.220 Uiso 1 1 calc R U . . .
H51C H 0.278818 0.387516 0.328237 0.220 Uiso 1 1 calc R U . . .
C52 C 0.1472(9) 0.5014(5) 0.2615(3) 0.111(2) Uani 1 1 d . . . . .
H52A H 0.185776 0.548719 0.274010 0.133 Uiso 1 1 calc R U . . .
H52B H 0.038393 0.532095 0.252993 0.133 Uiso 1 1 calc R U . . .
C53 C 0.2119(6) 0.4944(4) 0.2012(2) 0.0627(12) Uani 1 1 d . . . . .
C54 C 0.2301(8) 0.0351(5) 0.4835(3) 0.110(2) Uani 1 1 d . . . . .
H54A H 0.137551 0.090570 0.470778 0.165 Uiso 1 1 calc R U . . .
H54B H 0.207289 -0.028287 0.499064 0.165 Uiso 1 1 calc R U . . .
H54C H 0.289293 0.034206 0.448897 0.165 Uiso 1 1 calc R U . . .
C55 C 0.3180(6) 0.0489(4) 0.5331(2) 0.0758(15) Uani 1 1 d . . . . .
H55A H 0.415765 -0.003354 0.542376 0.091 Uiso 1 1 calc R U . . .
H55B H 0.264751 0.038212 0.570145 0.091 Uiso 1 1 calc R U . . .
C56 C 0.3435(6) 0.1519(4) 0.5177(2) 0.0625(12) Uani 1 1 d . . . . .
C57 C 0.6683(9) 0.3474(7) 0.6722(3) 0.134(3) Uani 1 1 d . . . . .
H57A H 0.751084 0.366313 0.651667 0.202 Uiso 1 1 calc R U . . .
H57B H 0.704184 0.301535 0.713104 0.202 Uiso 1 1 calc R U . . .
H57C H 0.592118 0.407481 0.674410 0.202 Uiso 1 1 calc R U . . .
C58 C 0.6038(6) 0.2972(5) 0.6380(3) 0.0940(18) Uani 1 1 d . . . . .
H58A H 0.523120 0.275766 0.659920 0.113 Uiso 1 1 calc R U . . .
H58B H 0.681314 0.236364 0.636173 0.113 Uiso 1 1 calc R U . . .
C59 C 0.5416(5) 0.3643(4) 0.5731(2) 0.0657(12) Uani 1 1 d . . . . .
N1 N 0.0751(3) 0.53166(19) 0.91542(11) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.1687(3) 0.36747(19) 1.02778(11) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.9788(3) 0.35895(19) 0.53080(11) 0.0312(6) Uani 1 1 d . . . . .
N4 N 1.1139(3) 0.47408(19) 0.58085(11) 0.0323(6) Uani 1 1 d . . . . .
O1 O 0.1435(3) 0.58758(19) 1.02952(12) 0.0421(6) Uani 1 1 d D . . . .
O2 O 1.2112(3) 0.4404(2) 0.45774(12) 0.0453(6) Uani 1 1 d D . . . .
O3 O 1.0174(4) -0.1993(2) -0.02772(15) 0.0776(10) Uani 1 1 d . . . . .
H3O H 1.065081 -0.256842 -0.005662 0.116 Uiso 1 1 calc R U . . .
O4 O 0.9397(5) -0.1828(3) 0.06011(17) 0.0999(13) Uani 1 1 d . . . . .
O5 O 0.5939(3) 0.4185(2) 0.02700(12) 0.0610(8) Uani 1 1 d . . . . .
O6 O 0.4476(4) 0.4222(2) 0.10296(13) 0.0625(8) Uani 1 1 d . . . . .
O7 O 0.1504(4) 0.5483(3) 0.15304(17) 0.0836(10) Uani 1 1 d . . . . .
O8 O 0.3399(5) 0.4212(3) 0.20895(15) 0.0907(12) Uani 1 1 d D . . . .
O9 O 0.5566(4) 0.4524(3) 0.55358(17) 0.0833(11) Uani 1 1 d . . . . .
O10 O 0.4753(4) 0.3311(3) 0.54141(18) 0.0870(11) Uani 1 1 d . . . . .
O11 O 0.2826(4) 0.2236(3) 0.47336(17) 0.0814(10) Uani 1 1 d . . . . .
O12 O 0.4370(5) 0.1531(3) 0.55897(17) 0.0865(11) Uani 1 1 d D . . . .
Mn1 Mn 0.000000 0.500000 1.000000 0.02762(19) Uani 1 2 d S . P . .
Mn2 Mn 1.000000 0.500000 0.500000 0.02834(19) Uani 1 2 d S . P . .
F1 F 0.7442(3) 0.1550(2) 0.81877(14) 0.0916(10) Uani 1 1 d . . . . .
F2 F -0.2256(4) 1.0440(2) 0.65332(13) 0.1055(11) Uani 1 1 d . . . . .
F3 F 0.6211(4) 0.1266(2) 0.32776(12) 0.0962(11) Uani 1 1 d . . . . .
F4 F 1.3132(4) -0.0279(2) 0.85531(11) 0.0981(11) Uani 1 1 d . . . . .
H1A H 0.150(5) 0.570(3) 1.0740(5) 0.067(13) Uiso 1 1 d D . . . .
H1B H 0.239(2) 0.587(3) 1.0117(17) 0.065(13) Uiso 1 1 d D . . . .
H2A H 1.303(5) 0.460(6) 0.460(3) 0.18(3) Uiso 1 1 d D . . . .
H2B H 1.239(5) 0.3691(12) 0.460(2) 0.079(15) Uiso 1 1 d D . . . .
H8A H 0.401(6) 0.426(5) 0.1738(18) 0.13(2) Uiso 1 1 d D . . . .
H12A H 0.454(12) 0.218(4) 0.556(5) 0.24(5) Uiso 1 1 d D . . . .
H9A H 0.500000 0.500000 0.500000 0.17(4) Uiso 1 2 d S . P . .
H5A H 0.500000 0.500000 0.000000 0.19(5) Uiso 1 2 d S . 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
C1 N1 1.380(4) . ?
C1 C16 1.390(5) . ?
C1 C2 1.432(5) . ?
C2 C3 1.339(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.427(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.377(4) . ?
C4 C5 1.394(4) . ?
C5 C12 1.386(5) . ?
C5 C6 1.501(5) . ?
C6 C11 1.373(5) . ?
C6 C7 1.374(5) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(6) . ?
C8 H8 0.9300 . ?
C9 F1 1.363(4) . ?
C9 C10 1.365(7) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N2 1.375(4) . ?
C12 C13 1.433(4) . ?
C13 C14 1.342(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.432(5) . ?
C14 H14 0.9300 . ?
C15 N2 1.382(4) . ?
C15 C16 1.387(5) 2_567 ?
C16 C17 1.499(4) . ?
C17 C22 1.375(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(6) . ?
C19 H19 0.9300 . ?
C20 F2 1.347(4) . ?
C20 C21 1.351(7) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C44 1.389(5) . ?
C23 C30 1.402(4) . ?
C23 C24 1.490(5) . ?
C24 C25 1.376(5) . ?
C24 C29 1.386(5) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.351(7) . ?
C27 F3 1.353(5) . ?
C28 C29 1.391(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N3 1.370(4) . ?
C30 C31 1.428(5) . ?
C31 C32 1.337(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.430(5) . ?
C32 H32 0.9300 . ?
C33 N3 1.381(4) . ?
C33 C34 1.391(5) . ?
C34 C41 1.385(5) . ?
C34 C35 1.519(4) . ?
C35 C40 1.369(5) . ?
C35 C36 1.375(5) . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.350(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.353(6) . ?
C38 F4 1.364(4) . ?
C39 C40 1.390(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N4 1.384(4) . ?
C41 C42 1.430(5) . ?
C42 C43 1.349(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.441(4) 2_766 ?
C43 H43 0.9300 . ?
C44 N4 1.370(4) 2_766 ?
C45 C46 1.489(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.511(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O4 1.174(5) . ?
C47 O3 1.318(5) . ?
C48 C49 1.496(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.483(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O6 1.230(5) . ?
C50 O5 1.294(5) . ?
C51 C52 1.419(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.518(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O7 1.171(5) . ?
C53 O8 1.308(6) . ?
C54 C55 1.498(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.507(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O11 1.201(5) . ?
C56 O12 1.295(6) . ?
C57 C58 1.451(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.510(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O10 1.236(6) . ?
C59 O9 1.261(6) . ?
N1 Mn1 2.013(3) . ?
N2 Mn1 2.007(2) . ?
N3 Mn2 2.008(3) . ?
N4 Mn2 2.014(3) . ?
O1 Mn1 2.314(3) . ?
O1 H1A 0.969(10) . ?
O1 H1B 0.972(10) . ?
O2 Mn2 2.235(3) . ?
O2 H2A 0.973(10) . ?
O2 H2B 0.970(10) . ?
O3 H3O 0.8200 . ?
O5 H5A 1.220(3) . ?
O8 H8A 0.977(10) . ?
O9 H9A 1.239(4) . ?
O12 H12A 0.982(10) . ?

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 C16 126.5(3) . . ?
N1 C1 C2 109.0(3) . . ?
C16 C1 C2 124.5(3) . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.5(3) . . ?
N1 C4 C3 109.4(3) . . ?
C5 C4 C3 125.1(3) . . ?
C12 C5 C4 124.1(3) . . ?
C12 C5 C6 118.6(3) . . ?
C4 C5 C6 117.3(3) . . ?
C11 C6 C7 118.8(3) . . ?
C11 C6 C5 120.4(3) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 F1 118.7(4) . . ?
C8 C9 C10 123.3(4) . . ?
F1 C9 C10 118.0(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C6 C11 C10 121.0(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N2 C12 C5 126.5(3) . . ?
N2 C12 C13 109.6(3) . . ?
C5 C12 C13 123.8(3) . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
N2 C15 C16 126.1(3) . 2_567 ?
N2 C15 C14 109.0(3) . . ?
C16 C15 C14 124.9(3) 2_567 . ?
C15 C16 C1 123.8(3) 2_567 . ?
C15 C16 C17 118.1(3) 2_567 . ?
C1 C16 C17 118.0(3) . . ?
C22 C17 C18 118.2(3) . . ?
C22 C17 C16 122.2(4) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
F2 C20 C21 119.5(4) . . ?
F2 C20 C19 118.8(4) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.7(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C44 C23 C30 123.8(3) . . ?
C44 C23 C24 117.8(3) . . ?
C30 C23 C24 118.4(3) . . ?
C25 C24 C29 118.0(4) . . ?
C25 C24 C23 121.8(3) . . ?
C29 C24 C23 120.2(4) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 F3 118.5(5) . . ?
C28 C27 C26 122.6(4) . . ?
F3 C27 C26 118.9(5) . . ?
C27 C28 C29 118.5(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 121.0(4) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
N3 C30 C23 125.7(3) . . ?
N3 C30 C31 110.3(3) . . ?
C23 C30 C31 124.0(3) . . ?
C32 C31 C30 106.9(3) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 H31 126.6 . . ?
C31 C32 C33 107.9(3) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
N3 C33 C34 125.8(3) . . ?
N3 C33 C32 109.2(3) . . ?
C34 C33 C32 125.1(3) . . ?
C41 C34 C33 124.5(3) . . ?
C41 C34 C35 117.3(3) . . ?
C33 C34 C35 118.2(3) . . ?
C40 C35 C36 118.6(3) . . ?
C40 C35 C34 121.3(3) . . ?
C36 C35 C34 120.1(3) . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 122.6(4) . . ?
C37 C38 F4 118.7(4) . . ?
C39 C38 F4 118.7(4) . . ?
C38 C39 C40 118.0(4) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C35 C40 C39 121.3(4) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
N4 C41 C34 125.7(3) . . ?
N4 C41 C42 109.1(3) . . ?
C34 C41 C42 125.2(3) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
C42 C43 C44 106.9(3) . 2_766 ?
C42 C43 H43 126.6 . . ?
C44 C43 H43 126.6 2_766 . ?
N4 C44 C23 126.6(3) 2_766 . ?
N4 C44 C43 109.6(3) 2_766 2_766 ?
C23 C44 C43 123.7(3) . 2_766 ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 112.8(4) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
O4 C47 O3 122.5(4) . . ?
O4 C47 C46 126.7(5) . . ?
O3 C47 C46 110.7(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C48 115.1(4) . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
O6 C50 O5 121.2(4) . . ?
O6 C50 C49 123.6(4) . . ?
O5 C50 C49 115.2(4) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52A 107.5 . . ?
C53 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
C53 C52 H52B 107.5 . . ?
H52A C52 H52B 107.0 . . ?
O7 C53 O8 124.2(4) . . ?
O7 C53 C52 122.6(5) . . ?
O8 C53 C52 113.2(5) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54 C55 C56 115.0(5) . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O11 C56 O12 124.8(5) . . ?
O11 C56 C55 124.0(5) . . ?
O12 C56 C55 111.2(4) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C57 C58 C59 113.3(6) . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
O10 C59 O9 122.5(5) . . ?
O10 C59 C58 118.4(5) . . ?
O9 C59 C58 119.1(5) . . ?
C4 N1 C1 106.3(3) . . ?
C4 N1 Mn1 127.2(2) . . ?
C1 N1 Mn1 126.5(2) . . ?
C12 N2 C15 106.2(3) . . ?
C12 N2 Mn1 126.7(2) . . ?
C15 N2 Mn1 126.9(2) . . ?
C30 N3 C33 105.7(3) . . ?
C30 N3 Mn2 127.1(2) . . ?
C33 N3 Mn2 127.2(2) . . ?
C44 N4 C41 106.5(3) 2_766 . ?
C44 N4 Mn2 126.4(2) 2_766 . ?
C41 N4 Mn2 127.1(2) . . ?
Mn1 O1 H1A 109(3) . . ?
Mn1 O1 H1B 118(2) . . ?
H1A O1 H1B 114(4) . . ?
Mn2 O2 H2A 124(5) . . ?
Mn2 O2 H2B 117(3) . . ?
H2A O2 H2B 109(5) . . ?
C47 O3 H3O 109.5 . . ?
C50 O5 H5A 112.1(3) . . ?
C53 O8 H8A 116(4) . . ?
C59 O9 H9A 112.9(4) . . ?
C56 O12 H12A 118(6) . . ?
N2 Mn1 N2 180.00(12) 2_567 . ?
N2 Mn1 N1 89.93(10) 2_567 2_567 ?
N2 Mn1 N1 90.08(10) . 2_567 ?
N2 Mn1 N1 90.07(10) 2_567 . ?
N2 Mn1 N1 89.92(10) . . ?
N1 Mn1 N1 180.0 2_567 . ?
N2 Mn1 O1 87.43(10) 2_567 . ?
N2 Mn1 O1 92.57(10) . . ?
N1 Mn1 O1 89.45(10) 2_567 . ?
N1 Mn1 O1 90.55(10) . . ?
N2 Mn1 O1 92.57(10) 2_567 2_567 ?
N2 Mn1 O1 87.43(10) . 2_567 ?
N1 Mn1 O1 90.55(10) 2_567 2_567 ?
N1 Mn1 O1 89.45(10) . 2_567 ?
O1 Mn1 O1 180.0 . 2_567 ?
N3 Mn2 N3 180.0 2_766 . ?
N3 Mn2 N4 90.19(10) 2_766 . ?
N3 Mn2 N4 89.81(10) . . ?
N3 Mn2 N4 89.81(10) 2_766 2_766 ?
N3 Mn2 N4 90.20(10) . 2_766 ?
N4 Mn2 N4 180.0 . 2_766 ?
N3 Mn2 O2 90.01(11) 2_766 . ?
N3 Mn2 O2 89.99(11) . . ?
N4 Mn2 O2 92.95(10) . . ?
N4 Mn2 O2 87.05(10) 2_766 . ?
N3 Mn2 O2 89.99(11) 2_766 2_766 ?
N3 Mn2 O2 90.01(11) . 2_766 ?
N4 Mn2 O2 87.05(10) . 2_766 ?
N4 Mn2 O2 92.95(10) 2_766 2_766 ?
O2 Mn2 O2 180.0 . 2_766 ?

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
N1 C1 C2 C3 0.9(4) . . . . ?
C16 C1 C2 C3 -179.6(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 N1 0.9(4) . . . . ?
C2 C3 C4 C5 -178.1(4) . . . . ?
N1 C4 C5 C12 -1.1(6) . . . . ?
C3 C4 C5 C12 177.7(4) . . . . ?
N1 C4 C5 C6 177.1(3) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C12 C5 C6 C11 90.1(4) . . . . ?
C4 C5 C6 C11 -88.3(5) . . . . ?
C12 C5 C6 C7 -87.5(4) . . . . ?
C4 C5 C6 C7 94.1(4) . . . . ?
C11 C6 C7 C8 0.6(6) . . . . ?
C5 C6 C7 C8 178.3(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C7 C8 C9 F1 -178.1(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
F1 C9 C10 C11 177.9(4) . . . . ?
C7 C6 C11 C10 -0.8(7) . . . . ?
C5 C6 C11 C10 -178.5(4) . . . . ?
C9 C10 C11 C6 0.8(8) . . . . ?
C4 C5 C12 N2 2.0(6) . . . . ?
C6 C5 C12 N2 -176.2(3) . . . . ?
C4 C5 C12 C13 -179.6(4) . . . . ?
C6 C5 C12 C13 2.2(5) . . . . ?
N2 C12 C13 C14 1.1(4) . . . . ?
C5 C12 C13 C14 -177.6(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 N2 -1.4(4) . . . . ?
C13 C14 C15 C16 177.6(4) . . . 2_567 ?
N1 C1 C16 C15 -3.5(6) . . . 2_567 ?
C2 C1 C16 C15 177.1(4) . . . 2_567 ?
N1 C1 C16 C17 174.0(3) . . . . ?
C2 C1 C16 C17 -5.4(5) . . . . ?
C15 C16 C17 C22 -97.3(4) 2_567 . . . ?
C1 C16 C17 C22 85.1(5) . . . . ?
C15 C16 C17 C18 83.8(5) 2_567 . . . ?
C1 C16 C17 C18 -93.8(4) . . . . ?
C22 C17 C18 C19 -1.2(6) . . . . ?
C16 C17 C18 C19 177.8(4) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 F2 -178.4(4) . . . . ?
C18 C19 C20 C21 1.8(8) . . . . ?
F2 C20 C21 C22 178.1(4) . . . . ?
C19 C20 C21 C22 -2.1(8) . . . . ?
C18 C17 C22 C21 0.9(6) . . . . ?
C16 C17 C22 C21 -178.0(4) . . . . ?
C20 C21 C22 C17 0.7(7) . . . . ?
C44 C23 C24 C25 -89.7(4) . . . . ?
C30 C23 C24 C25 92.0(4) . . . . ?
C44 C23 C24 C29 88.0(4) . . . . ?
C30 C23 C24 C29 -90.4(4) . . . . ?
C29 C24 C25 C26 0.7(6) . . . . ?
C23 C24 C25 C26 178.4(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C27 F3 179.5(4) . . . . ?
F3 C27 C28 C29 -179.4(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C25 C24 C29 C28 -0.6(6) . . . . ?
C23 C24 C29 C28 -178.4(4) . . . . ?
C27 C28 C29 C24 0.0(7) . . . . ?
C44 C23 C30 N3 -2.9(6) . . . . ?
C24 C23 C30 N3 175.4(3) . . . . ?
C44 C23 C30 C31 177.3(3) . . . . ?
C24 C23 C30 C31 -4.4(5) . . . . ?
N3 C30 C31 C32 -1.1(4) . . . . ?
C23 C30 C31 C32 178.8(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 N3 0.5(4) . . . . ?
C31 C32 C33 C34 -179.3(4) . . . . ?
N3 C33 C34 C41 1.7(6) . . . . ?
C32 C33 C34 C41 -178.6(4) . . . . ?
N3 C33 C34 C35 -178.6(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C41 C34 C35 C40 77.4(5) . . . . ?
C33 C34 C35 C40 -102.3(4) . . . . ?
C41 C34 C35 C36 -101.0(4) . . . . ?
C33 C34 C35 C36 79.3(5) . . . . ?
C40 C35 C36 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 178.3(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C36 C37 C38 F4 -178.5(4) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
F4 C38 C39 C40 178.7(4) . . . . ?
C36 C35 C40 C39 0.3(7) . . . . ?
C34 C35 C40 C39 -178.1(4) . . . . ?
C38 C39 C40 C35 -0.3(7) . . . . ?
C33 C34 C41 N4 -1.5(6) . . . . ?
C35 C34 C41 N4 178.8(3) . . . . ?
C33 C34 C41 C42 178.2(4) . . . . ?
C35 C34 C41 C42 -1.5(5) . . . . ?
N4 C41 C42 C43 0.6(4) . . . . ?
C34 C41 C42 C43 -179.2(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . 2_766 ?
C30 C23 C44 N4 1.3(6) . . . 2_766 ?
C24 C23 C44 N4 -176.9(3) . . . 2_766 ?
C30 C23 C44 C43 -178.4(3) . . . 2_766 ?
C24 C23 C44 C43 3.3(5) . . . 2_766 ?
C45 C46 C47 O4 -11.4(8) . . . . ?
C45 C46 C47 O3 169.2(5) . . . . ?
C48 C49 C50 O6 -7.0(6) . . . . ?
C48 C49 C50 O5 174.5(4) . . . . ?
C51 C52 C53 O7 147.2(7) . . . . ?
C51 C52 C53 O8 -31.5(9) . . . . ?
C54 C55 C56 O11 10.0(7) . . . . ?
C54 C55 C56 O12 -171.3(5) . . . . ?
C57 C58 C59 O10 -175.4(5) . . . . ?
C57 C58 C59 O9 3.5(7) . . . . ?
C5 C4 N1 C1 178.7(3) . . . . ?
C3 C4 N1 C1 -0.3(4) . . . . ?
C5 C4 N1 Mn1 -1.4(5) . . . . ?
C3 C4 N1 Mn1 179.7(2) . . . . ?
C16 C1 N1 C4 -179.9(3) . . . . ?
C2 C1 N1 C4 -0.4(4) . . . . ?
C16 C1 N1 Mn1 0.2(5) . . . . ?
C2 C1 N1 Mn1 179.7(2) . . . . ?
C5 C12 N2 C15 176.7(3) . . . . ?
C13 C12 N2 C15 -1.9(4) . . . . ?
C5 C12 N2 Mn1 -0.3(5) . . . . ?
C13 C12 N2 Mn1 -178.9(2) . . . . ?
C16 C15 N2 C12 -177.0(3) 2_567 . . . ?
C14 C15 N2 C12 2.0(4) . . . . ?
C16 C15 N2 Mn1 0.0(5) 2_567 . . . ?
C14 C15 N2 Mn1 179.0(2) . . . . ?
C23 C30 N3 C33 -178.5(3) . . . . ?
C31 C30 N3 C33 1.3(4) . . . . ?
C23 C30 N3 Mn2 1.5(5) . . . . ?
C31 C30 N3 Mn2 -178.7(2) . . . . ?
C34 C33 N3 C30 178.7(3) . . . . ?
C32 C33 N3 C30 -1.1(4) . . . . ?
C34 C33 N3 Mn2 -1.4(5) . . . . ?
C32 C33 N3 Mn2 178.9(2) . . . . ?
C34 C41 N4 C44 178.8(3) . . . 2_766 ?
C42 C41 N4 C44 -0.9(4) . . . 2_766 ?
C34 C41 N4 Mn2 1.0(5) . . . . ?
C42 C41 N4 Mn2 -178.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C58 H58B F2 0.97 2.56 3.439(7) 150.9 1_645 yes
O1 H1A O7 0.969(10) 1.736(12) 2.703(4) 175(4) 1_556 yes
O8 H8A O6 0.977(10) 1.69(3) 2.610(4) 156(6) . yes
O12 H12A O10 0.982(10) 1.629(17) 2.606(6) 172(9) . yes
C58 H58B F2 0.97 2.56 3.439(7) 150.9 1_645 yes
O1 H1A O7 0.969(10) 1.736(12) 2.703(4) 175(4) 1_556 yes
O8 H8A O6 0.977(10) 1.69(3) 2.610(4) 156(6) . yes
O12 H12A O10 0.982(10) 1.629(17) 2.606(6) 172(9) . yes

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2408982'
loop_
_audit_author_name
_audit_author_address
'Tridib K. Goswami'
;Gauhati University
India
;
_audit_update_record             
;
2025-07-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 Mn N4 O2, C6 H11 O4, 4(C3 H6 O2)'
_chemical_formula_sum            'C66 H75 Mn N4 O14'
_chemical_formula_weight         1203.24

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7408(9)
_cell_length_b                   9.4941(6)
_cell_length_c                   27.0890(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.861(4)
_cell_angle_gamma                90
_cell_volume                     3218.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4385
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.50

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.271
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28421
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6995
_reflns_number_gt                4578
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+3.7410P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0055(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6995
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2336
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2782(3) 0.3988(4) 0.45119(14) 0.0384(9) Uani 1 1 d . . . . .
C2 C 1.1927(3) 0.3118(5) 0.46058(17) 0.0506(11) Uani 1 1 d . . . . .
H2 H 1.128098 0.296465 0.438791 0.061 Uiso 1 1 calc R U . . .
C3 C 1.2229(3) 0.2558(5) 0.50684(17) 0.0512(11) Uani 1 1 d . . . . .
H3 H 1.183009 0.194785 0.522838 0.061 Uiso 1 1 calc R U . . .
C4 C 1.3278(3) 0.3077(4) 0.52669(15) 0.0389(9) Uani 1 1 d . . . . .
C5 C 1.3856(3) 0.2753(4) 0.57416(15) 0.0401(9) Uani 1 1 d . . . . .
C6 C 1.4876(3) 0.3269(4) 0.59313(14) 0.0396(9) Uani 1 1 d . . . . .
C7 C 1.5483(3) 0.2908(5) 0.64160(15) 0.0495(11) Uani 1 1 d . . . . .
H7 H 1.526709 0.231549 0.665137 0.059 Uiso 1 1 calc R U . . .
C8 C 1.6426(4) 0.3589(5) 0.64666(15) 0.0491(11) Uani 1 1 d . . . . .
H8 H 1.697972 0.355648 0.674446 0.059 Uiso 1 1 calc R U . . .
C9 C 1.3581(3) 0.5629(4) 0.39865(14) 0.0394(9) Uani 1 1 d . . . . .
C10 C 1.2753(3) 0.4779(4) 0.40759(14) 0.0401(9) Uani 1 1 d . . . . .
C11 C 1.3344(2) 0.1809(3) 0.60739(11) 0.0411(9) Uani 1 1 d G . . . .
C12 C 1.3475(3) 0.0359(3) 0.60479(13) 0.0677(15) Uani 1 1 d G . . . .
H12 H 1.388814 -0.001713 0.583142 0.081 Uiso 1 1 calc R U . . .
C13 C 1.2988(3) -0.0528(2) 0.63455(15) 0.0799(18) Uani 1 1 d G . . . .
H13 H 1.307591 -0.149809 0.632804 0.096 Uiso 1 1 calc R U . . .
C14 C 1.2371(3) 0.0035(3) 0.66690(14) 0.0699(15) Uani 1 1 d G . . . .
C15 C 1.2240(3) 0.1485(3) 0.66950(14) 0.086(2) Uani 1 1 d G . . . .
H15 H 1.182729 0.186096 0.691152 0.103 Uiso 1 1 calc R U . . .
C16 C 1.2727(3) 0.2372(2) 0.63975(13) 0.0778(18) Uani 1 1 d G . . . .
H16 H 1.263951 0.334196 0.641490 0.093 Uiso 1 1 calc R U . . .
C17 C 1.1811(7) -0.0950(8) 0.6982(3) 0.111(3) Uani 1 1 d . . . . .
H17A H 1.113032 -0.122329 0.678908 0.166 Uiso 1 1 calc R U . . .
H17B H 1.170852 -0.047358 0.728138 0.166 Uiso 1 1 calc R U . . .
H17C H 1.224308 -0.177320 0.707094 0.166 Uiso 1 1 calc R U . . .
C18 C 1.1735(2) 0.4754(3) 0.36828(10) 0.0457(10) Uani 1 1 d G . . . .
C19 C 1.1555(2) 0.3709(3) 0.33173(12) 0.0658(14) Uani 1 1 d G . . . .
H19 H 1.206962 0.302011 0.330742 0.079 Uiso 1 1 calc R U . . .
C20 C 1.0606(3) 0.3693(4) 0.29666(12) 0.0788(17) Uani 1 1 d G . . . .
H20 H 1.048552 0.299395 0.272207 0.095 Uiso 1 1 calc R U . . .
C21 C 0.9837(2) 0.4723(4) 0.29814(13) 0.0764(18) Uani 1 1 d G . . . .
C22 C 1.0017(2) 0.5768(4) 0.33469(15) 0.096(2) Uani 1 1 d G . . . .
H22 H 0.950223 0.645698 0.335676 0.115 Uiso 1 1 calc R U . . .
C23 C 1.0966(3) 0.5784(3) 0.36976(13) 0.0793(17) Uani 1 1 d G . . . .
H23 H 1.108633 0.648316 0.394213 0.095 Uiso 1 1 calc R U . . .
C24 C 0.8812(6) 0.4682(9) 0.2590(3) 0.128(3) Uani 1 1 d . . . . .
H24A H 0.835881 0.545080 0.264612 0.192 Uiso 1 1 calc R U . . .
H24B H 0.898001 0.476187 0.226040 0.192 Uiso 1 1 calc R U . . .
H24C H 0.844812 0.380727 0.261652 0.192 Uiso 1 1 calc R U . . .
C25 C 1.4692(6) 0.2818(7) 0.3278(2) 0.0763(16) Uani 1 1 d . . . . .
C26 C 1.4664(9) 0.3341(10) 0.2755(2) 0.133(3) Uani 1 1 d . . . . .
H26A H 1.465454 0.253470 0.253478 0.159 Uiso 1 1 calc R U . . .
H26B H 1.400149 0.385318 0.264721 0.159 Uiso 1 1 calc R U . . .
C27 C 1.5540(10) 0.4241(10) 0.2694(3) 0.159(5) Uani 1 1 d . . . . .
H27D H 1.537003 0.471426 0.237531 0.239 Uiso 1 1 calc R U . . .
H27E H 1.617262 0.368392 0.270542 0.239 Uiso 1 1 calc R U . . .
H27F H 1.566061 0.492617 0.295907 0.239 Uiso 1 1 calc R U . . .
C28 C 1.3670(5) -0.0092(6) 0.4435(2) 0.0716(15) Uani 1 1 d . . . . .
C29 C 1.2583(6) -0.0720(7) 0.4263(3) 0.098(2) Uani 1 1 d . . . . .
H29A H 1.265918 -0.173565 0.425115 0.117 Uiso 1 1 calc R U . . .
H29B H 1.215140 -0.051175 0.451284 0.117 Uiso 1 1 calc R U . . .
C30 C 1.2005(8) -0.0247(9) 0.3775(4) 0.136(3) Uani 1 1 d . . . . .
H01A H 1.193911 0.076026 0.377652 0.203 Uiso 1 1 calc R U . . .
H01B H 1.130581 -0.066415 0.370978 0.203 Uiso 1 1 calc R U . . .
H01C H 1.238790 -0.052530 0.351807 0.203 Uiso 1 1 calc R U . . .
C31 C 0.0654(6) 0.8175(12) 0.5120(5) 0.117(3) Uani 1 1 d . . . . .
C32 C 0.1225(9) 0.6724(12) 0.5189(5) 0.154(4) Uani 1 1 d . . . . .
H31A H 0.081681 0.605881 0.495741 0.184 Uiso 1 1 calc R U . . .
H31B H 0.192219 0.681974 0.509749 0.184 Uiso 1 1 calc R U . . .
C33 C 0.1363(9) 0.6165(11) 0.5673(5) 0.156(4) Uani 1 1 d . . . . .
H32A H 0.071414 0.571241 0.571925 0.234 Uiso 1 1 calc R U . . .
H32B H 0.153590 0.690834 0.591515 0.234 Uiso 1 1 calc R U . . .
H32C H 0.193306 0.548830 0.571893 0.234 Uiso 1 1 calc R U . . .
N1 N 1.3603(3) 0.3950(3) 0.49211(12) 0.0372(7) Uani 1 1 d . . . . .
N2 N 1.4544(2) 0.5830(3) 0.43101(11) 0.0356(7) Uani 1 1 d . . . . .
O1 O 1.5782(3) 0.3195(3) 0.46741(12) 0.0476(7) Uani 1 1 d D . . . .
O2 O 1.5310(4) 0.3242(5) 0.36330(14) 0.0866(13) Uani 1 1 d . . . . .
O3 O 1.3952(4) 0.1872(7) 0.33014(18) 0.1088(16) Uani 1 1 d . . . . .
H3A H 1.414051 0.137059 0.354868 0.163 Uiso 1 1 calc R U . . .
O4 O 1.4048(4) 0.0860(5) 0.42029(16) 0.0913(13) Uani 1 1 d . . . . .
O5 O 1.4159(4) -0.0574(4) 0.48517(17) 0.0918(14) Uani 1 1 d . . . . .
O6 O 0.0496(5) 0.8844(7) 0.5467(3) 0.124(2) Uani 1 1 d . . . . .
O7 O 0.0339(6) 0.8515(7) 0.4662(3) 0.132(2) Uani 1 1 d . . . . .
H7A H 0.010908 0.932317 0.464541 0.198 Uiso 1 1 calc R U . . .
Mn1 Mn 1.500000 0.500000 0.500000 0.0324(3) Uani 1 2 d S . P . .
H1A H 1.565(7) 0.242(6) 0.479(3) 0.16(4) Uiso 1 1 d D . . . .
H2A H 1.564(6) 0.323(8) 0.4359(14) 0.12(3) Uiso 1 1 d D . . . .
H5A H 1.500000 0.000000 0.500000 0.16(5) Uiso 1 2 d S . 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
C1 N1 1.374(5) . ?
C1 C10 1.394(5) . ?
C1 C2 1.427(6) . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.430(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.372(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.393(6) . ?
C5 C11 1.503(4) . ?
C6 N2 1.374(5) 3_866 ?
C6 C7 1.434(5) . ?
C7 C8 1.348(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.433(5) 3_866 ?
C8 H8 0.9300 . ?
C9 N2 1.380(5) . ?
C9 C10 1.386(6) . ?
C10 C18 1.515(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C17 1.525(6) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C24 1.520(6) . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O2 1.191(7) . ?
C25 O3 1.313(8) . ?
C25 C26 1.496(8) . ?
C26 C27 1.440(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C28 O4 1.248(7) . ?
C28 O5 1.267(7) . ?
C28 C29 1.500(9) . ?
C29 C30 1.457(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H01A 0.9600 . ?
C30 H01B 0.9600 . ?
C30 H01C 0.9600 . ?
C31 O6 1.183(11) . ?
C31 O7 1.272(10) . ?
C31 C32 1.553(14) . ?
C32 C33 1.396(13) . ?
C32 H31A 0.9700 . ?
C32 H31B 0.9700 . ?
C33 H32A 0.9600 . ?
C33 H32B 0.9600 . ?
C33 H32C 0.9600 . ?
N1 Mn1 2.016(3) . ?
N2 Mn1 2.011(3) . ?
O1 Mn1 2.245(3) . ?
O1 H1A 0.83(4) . ?
O1 H2A 0.84(3) . ?
O3 H3A 0.8200 . ?
O5 H5A 1.202(5) . ?
O7 H7A 0.8200 . ?

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 C10 126.3(4) . . ?
N1 C1 C2 109.3(3) . . ?
C10 C1 C2 124.3(4) . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.1(4) . . ?
N1 C4 C3 109.4(3) . . ?
C5 C4 C3 124.5(4) . . ?
C4 C5 C6 123.9(4) . . ?
C4 C5 C11 118.2(3) . . ?
C6 C5 C11 117.9(3) . . ?
N2 C6 C5 126.3(3) 3_866 . ?
N2 C6 C7 109.8(3) 3_866 . ?
C5 C6 C7 124.0(4) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.4(4) . 3_866 ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 3_866 . ?
N2 C9 C10 125.8(3) . . ?
N2 C9 C8 109.5(3) . 3_866 ?
C10 C9 C8 124.7(4) . 3_866 ?
C9 C10 C1 124.2(4) . . ?
C9 C10 C18 117.7(3) . . ?
C1 C10 C18 118.0(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C5 119.4(2) . . ?
C16 C11 C5 120.6(2) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 120.4(4) . . ?
C13 C14 C17 119.6(4) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C10 121.1(2) . . ?
C23 C18 C10 118.9(2) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 118.7(5) . . ?
C22 C21 C24 121.3(5) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 O3 124.4(6) . . ?
O2 C25 C26 123.1(7) . . ?
O3 C25 C26 112.5(6) . . ?
C27 C26 C25 115.2(8) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 H27D 109.5 . . ?
C26 C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C26 C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
O4 C28 O5 122.6(6) . . ?
O4 C28 C29 123.5(6) . . ?
O5 C28 C29 113.8(5) . . ?
C30 C29 C28 116.1(7) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H01A 109.5 . . ?
C29 C30 H01B 109.5 . . ?
H01A C30 H01B 109.5 . . ?
C29 C30 H01C 109.5 . . ?
H01A C30 H01C 109.5 . . ?
H01B C30 H01C 109.5 . . ?
O6 C31 O7 124.8(11) . . ?
O6 C31 C32 121.7(10) . . ?
O7 C31 C32 113.4(11) . . ?
C33 C32 C31 115.1(10) . . ?
C33 C32 H31A 108.5 . . ?
C31 C32 H31A 108.5 . . ?
C33 C32 H31B 108.5 . . ?
C31 C32 H31B 108.5 . . ?
H31A C32 H31B 107.5 . . ?
C32 C33 H32A 109.5 . . ?
C32 C33 H32B 109.5 . . ?
H32A C33 H32B 109.5 . . ?
C32 C33 H32C 109.5 . . ?
H32A C33 H32C 109.5 . . ?
H32B C33 H32C 109.5 . . ?
C4 N1 C1 106.6(3) . . ?
C4 N1 Mn1 126.9(3) . . ?
C1 N1 Mn1 126.5(3) . . ?
C6 N2 C9 106.1(3) 3_866 . ?
C6 N2 Mn1 126.8(2) 3_866 . ?
C9 N2 Mn1 127.1(2) . . ?
Mn1 O1 H1A 113(6) . . ?
Mn1 O1 H2A 110(5) . . ?
H1A O1 H2A 114(7) . . ?
C25 O3 H3A 109.5 . . ?
C28 O5 H5A 113.0(4) . . ?
C31 O7 H7A 109.5 . . ?
N2 Mn1 N2 180.00(18) . 3_866 ?
N2 Mn1 N1 89.96(13) . 3_866 ?
N2 Mn1 N1 90.04(13) 3_866 3_866 ?
N2 Mn1 N1 90.04(13) . . ?
N2 Mn1 N1 89.96(13) 3_866 . ?
N1 Mn1 N1 180.0 3_866 . ?
N2 Mn1 O1 89.68(12) . 3_866 ?
N2 Mn1 O1 90.32(12) 3_866 3_866 ?
N1 Mn1 O1 91.69(12) 3_866 3_866 ?
N1 Mn1 O1 88.31(12) . 3_866 ?
N2 Mn1 O1 90.32(12) . . ?
N2 Mn1 O1 89.68(12) 3_866 . ?
N1 Mn1 O1 88.31(12) 3_866 . ?
N1 Mn1 O1 91.69(12) . . ?
O1 Mn1 O1 180.00(15) 3_866 . ?

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
N1 C1 C2 C3 0.0(5) . . . . ?
C10 C1 C2 C3 -178.1(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 N1 0.0(5) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
N1 C4 C5 C6 -1.0(7) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
N1 C4 C5 C11 177.9(3) . . . . ?
C3 C4 C5 C11 -0.9(6) . . . . ?
C4 C5 C6 N2 0.8(7) . . . 3_866 ?
C11 C5 C6 N2 -178.1(3) . . . 3_866 ?
C4 C5 C6 C7 -178.4(4) . . . . ?
C11 C5 C6 C7 2.6(6) . . . . ?
N2 C6 C7 C8 0.0(5) 3_866 . . . ?
C5 C6 C7 C8 179.3(4) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . 3_866 ?
N2 C9 C10 C1 -0.4(7) . . . . ?
C8 C9 C10 C1 178.0(4) 3_866 . . . ?
N2 C9 C10 C18 177.0(3) . . . . ?
C8 C9 C10 C18 -4.6(6) 3_866 . . . ?
N1 C1 C10 C9 1.8(7) . . . . ?
C2 C1 C10 C9 179.6(4) . . . . ?
N1 C1 C10 C18 -175.6(4) . . . . ?
C2 C1 C10 C18 2.2(6) . . . . ?
C4 C5 C11 C12 89.1(4) . . . . ?
C6 C5 C11 C12 -91.8(4) . . . . ?
C4 C5 C11 C16 -89.5(4) . . . . ?
C6 C5 C11 C16 89.5(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C5 C11 C12 C13 -178.7(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 178.1(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C17 C14 C15 C16 -178.0(5) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C5 C11 C16 C15 178.6(3) . . . . ?
C9 C10 C18 C19 96.1(4) . . . . ?
C1 C10 C18 C19 -86.3(4) . . . . ?
C9 C10 C18 C23 -85.1(4) . . . . ?
C1 C10 C18 C23 92.4(4) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C10 C18 C19 C20 178.8(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 179.5(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C24 C21 C22 C23 -179.5(5) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C10 C18 C23 C22 -178.8(3) . . . . ?
O2 C25 C26 C27 9.1(12) . . . . ?
O3 C25 C26 C27 -172.2(8) . . . . ?
O4 C28 C29 C30 5.3(10) . . . . ?
O5 C28 C29 C30 -177.5(7) . . . . ?
O6 C31 C32 C33 10.9(15) . . . . ?
O7 C31 C32 C33 -165.9(10) . . . . ?
C5 C4 N1 C1 -178.9(4) . . . . ?
C3 C4 N1 C1 0.0(5) . . . . ?
C5 C4 N1 Mn1 0.2(6) . . . . ?
C3 C4 N1 Mn1 179.1(3) . . . . ?
C10 C1 N1 C4 178.1(4) . . . . ?
C2 C1 N1 C4 -0.1(5) . . . . ?
C10 C1 N1 Mn1 -1.0(6) . . . . ?
C2 C1 N1 Mn1 -179.1(3) . . . . ?
C10 C9 N2 C6 179.2(4) . . . 3_866 ?
C8 C9 N2 C6 0.7(4) 3_866 . . 3_866 ?
C10 C9 N2 Mn1 -1.7(6) . . . . ?
C8 C9 N2 Mn1 179.8(3) 3_866 . . . ?

_refine_diff_density_max         1.446
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.088



