# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ssg_pd_pmmno_5_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2kt89z
_database_code_depnum_ccdc_archive 'CCDC 2377771'
loop_
_audit_author_name
_audit_author_address
'Puja De'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_diffrn_reflns_bruker_twinabs_number 668403
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C35 H43 Mn N6 O5'
_chemical_formula_moiety         'C35 H43 Mn N6 O5'
_chemical_formula_weight         682.69
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
_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+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'

_cell_length_a                   27.554(2)
_cell_length_b                   28.710(2)
_cell_length_c                   17.7286(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14025(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9101
_cell_measurement_theta_min      2.5158
_cell_measurement_theta_max      23.5928
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.883
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.402
_diffrn_detector                 'Bruker PHOTON II 14'
_diffrn_detector_type            CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 353.304 deg chi= -22.000 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  61.0; end= 385.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.627 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 267.264 deg chi=  22.000 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 358.466 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 71295.0
_diffrn_reflns_number            52117
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         26.007
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  46.685
_diffrn_reflns_bruker_number_gt  34703
_reflns_number_total             52117
_reflns_number_gt                32388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
"Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)"
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_bruker_data_scaling   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+89.3265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         52117
_refine_ls_number_parameters     864
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1_1 Mn 0.49779(5) 0.34940(4) 0.15474(7) 0.0256(3) Uani 1 1 d . . . . .
O1_1 O 0.4784(2) 0.2248(2) 0.2519(4) 0.0411(17) Uani 1 1 d . . . . .
O2_1 O 0.4812(2) 0.3808(2) 0.2208(4) 0.0345(15) Uani 1 1 d . . . . .
O3_1 O 0.6357(2) 0.3107(3) 0.1845(5) 0.049(2) Uani 1 1 d . . . . .
O4_1 O 0.4712(2) 0.4132(2) -0.0409(4) 0.0391(16) Uani 1 1 d . . . . .
O5_1 O 0.3713(2) 0.2903(2) 0.0975(4) 0.0280(14) Uani 1 1 d . . . . .
N1_1 N 0.4437(2) 0.3289(2) 0.0997(4) 0.0229(15) Uani 1 1 d . . . . .
N2_1 N 0.5075(2) 0.2896(2) 0.1919(4) 0.0263(16) Uani 1 1 d . . . . .
N3_1 N 0.5051(3) 0.3880(2) 0.0696(4) 0.0273(16) Uani 1 1 d . . . . .
N4_1 N 0.4247(3) 0.2691(2) 0.1877(5) 0.0266(17) Uani 1 1 d . . . . .
N5_1 N 0.5661(3) 0.3483(3) 0.1466(5) 0.0318(17) Uani 1 1 d . . . . .
C1_1 C 0.3843(3) 0.3836(3) 0.0427(5) 0.0273(19) Uani 1 1 d . . . . .
C2_1 C 0.3551(3) 0.3956(3) -0.0182(6) 0.033(2) Uani 1 1 d . . . . .
H2_1 H 0.361471 0.382624 -0.066562 0.040 Uiso 1 1 calc R U . . .
C3_1 C 0.3167(4) 0.4262(4) -0.0089(7) 0.040(2) Uani 1 1 d . . . . .
H3_1 H 0.297317 0.434364 -0.051198 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.3062(4) 0.4448(3) 0.0605(7) 0.044(3) Uani 1 1 d . . . . .
H4_1 H 0.279076 0.464804 0.066609 0.052 Uiso 1 1 calc R U . . .
C5_1 C 0.3352(4) 0.4343(4) 0.1208(7) 0.041(3) Uani 1 1 d . . . . .
H5_1 H 0.329131 0.448600 0.168238 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.3737(3) 0.4029(3) 0.1136(6) 0.033(2) Uani 1 1 d . . . . .
H6_1 H 0.392540 0.394607 0.156469 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.4299(3) 0.3539(3) 0.0319(5) 0.0269(19) Uani 1 1 d . . . . .
C8_1 C 0.5570(3) 0.2762(4) 0.2141(6) 0.034(2) Uani 1 1 d . . . . .
C9_1 C 0.5717(3) 0.2301(3) 0.1768(6) 0.033(2) Uani 1 1 d . . . . .
C10_1 C 0.5971(4) 0.1957(4) 0.2132(7) 0.045(3) Uani 1 1 d . . . . .
H10_1 H 0.605420 0.199437 0.264821 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.6107(4) 0.1555(4) 0.1751(8) 0.059(3) Uani 1 1 d . . . . .
H11_1 H 0.628565 0.132182 0.201100 0.071 Uiso 1 1 calc R U . . .
C12_1 C 0.5991(4) 0.1489(4) 0.1018(8) 0.057(3) Uani 1 1 d . . . . .
H12_1 H 0.608740 0.121361 0.076234 0.069 Uiso 1 1 calc R U . . .
C13_1 C 0.5733(4) 0.1825(4) 0.0650(7) 0.050(3) Uani 1 1 d . . . . .
H13_1 H 0.564740 0.178093 0.013635 0.060 Uiso 1 1 calc R U . . .
C14_1 C 0.5594(4) 0.2235(4) 0.1021(6) 0.041(2) Uani 1 1 d . . . . .
H14_1 H 0.541483 0.246649 0.075868 0.050 Uiso 1 1 calc R U . . .
C15_1 C 0.4277(4) 0.3211(3) -0.0362(6) 0.033(2) Uani 1 1 d . . . . .
H15A_1 H 0.425642 0.339500 -0.082613 0.049 Uiso 1 1 calc R U . . .
H15B_1 H 0.399063 0.301055 -0.031957 0.049 Uiso 1 1 calc R U . . .
H15C_1 H 0.457030 0.301798 -0.037439 0.049 Uiso 1 1 calc R U . . .
C16_1 C 0.4710(3) 0.3890(3) 0.0154(5) 0.0251(19) Uani 1 1 d . . . . .
C17_1 C 0.5513(3) 0.4081(3) 0.0628(5) 0.033(2) Uani 1 1 d . . . . .
C18_1 C 0.5637(4) 0.4472(4) 0.0184(6) 0.043(3) Uani 1 1 d . . . . .
H18_1 H 0.539692 0.464053 -0.008631 0.051 Uiso 1 1 calc R U . . .
C19_1 C 0.6125(4) 0.4602(4) 0.0155(7) 0.057(3) Uani 1 1 d . . . . .
H19_1 H 0.621990 0.486303 -0.014089 0.068 Uiso 1 1 calc R U . . .
C20_1 C 0.6470(5) 0.4357(5) 0.0551(7) 0.070(4) Uani 1 1 d . . . . .
H20_1 H 0.680028 0.444788 0.051262 0.084 Uiso 1 1 calc R U . . .
C21_1 C 0.6349(4) 0.3979(4) 0.1006(7) 0.049(3) Uani 1 1 d . . . . .
H21_1 H 0.659193 0.381686 0.128193 0.059 Uiso 1 1 calc R U . . .
C22_1 C 0.5863(4) 0.3844(3) 0.1048(5) 0.036(2) Uani 1 1 d . . . . .
C23_1 C 0.4116(3) 0.2966(3) 0.1248(5) 0.0242(19) Uani 1 1 d . . . . .
C24_1 C 0.4714(3) 0.2590(3) 0.2125(5) 0.030(2) Uani 1 1 d . . . . .
C25_1 C 0.5916(3) 0.3133(3) 0.1804(5) 0.031(2) Uani 1 1 d . . . . .
C26_1 C 0.5645(4) 0.2788(4) 0.3001(6) 0.044(3) Uani 1 1 d . . . . .
H26A_1 H 0.599278 0.277948 0.311455 0.066 Uiso 1 1 calc R U . . .
H26B_1 H 0.548370 0.252310 0.324270 0.066 Uiso 1 1 calc R U . . .
H26C_1 H 0.550575 0.307927 0.319303 0.066 Uiso 1 1 calc R U . . .
C27_1 C 0.3862(3) 0.2401(3) 0.2192(6) 0.033(2) Uani 1 1 d . . . . .
H27A_1 H 0.394860 0.230892 0.270702 0.050 Uiso 1 1 calc R U . . .
H27B_1 H 0.382108 0.212192 0.188006 0.050 Uiso 1 1 calc R U . . .
H27C_1 H 0.355718 0.257720 0.220106 0.050 Uiso 1 1 calc R U . . .
Mn1_2 Mn 0.85217(5) 0.51570(4) 0.34917(8) 0.0256(3) Uani 1 1 d . . . . .
O1_2 O 0.7227(3) 0.5353(2) 0.2515(4) 0.0450(19) Uani 1 1 d . . . . .
O2_2 O 0.8851(2) 0.5340(2) 0.2843(4) 0.0337(15) Uani 1 1 d . . . . .
O3_2 O 0.8143(2) 0.3837(2) 0.3099(4) 0.0418(18) Uani 1 1 d . . . . .
O4_2 O 0.9139(2) 0.5352(2) 0.5494(4) 0.0341(15) Uani 1 1 d . . . . .
O5_2 O 0.7928(2) 0.63726(19) 0.4060(4) 0.0275(14) Uani 1 1 d . . . . .
N1_2 N 0.8294(3) 0.5657(2) 0.4053(4) 0.0241(16) Uani 1 1 d . . . . .
N2_2 N 0.7903(3) 0.5063(2) 0.3099(4) 0.0264(17) Uani 1 1 d . . . . .
N3_2 N 0.8904(2) 0.5055(2) 0.4345(4) 0.0227(15) Uani 1 1 d . . . . .
N4_2 N 0.7700(3) 0.5860(2) 0.3158(4) 0.0274(17) Uani 1 1 d . . . . .
N5_2 N 0.8529(3) 0.4504(2) 0.3495(4) 0.0292(17) Uani 1 1 d . . . . .
C1_2 C 0.8889(3) 0.6217(3) 0.4651(5) 0.0265(19) Uani 1 1 d . . . . .
C2_2 C 0.9100(3) 0.6303(3) 0.3964(6) 0.027(2) Uani 1 1 d . . . . .
H2_2 H 0.902622 0.611078 0.354353 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.9425(3) 0.6675(3) 0.3887(6) 0.035(2) Uani 1 1 d . . . . .
H3_2 H 0.956285 0.674095 0.340746 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.9545(3) 0.6946(3) 0.4501(6) 0.031(2) Uani 1 1 d . . . . .
H4_2 H 0.976906 0.719448 0.444411 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.9342(3) 0.6857(3) 0.5195(6) 0.032(2) Uani 1 1 d . . . . .
H5_2 H 0.943148 0.703909 0.562124 0.038 Uiso 1 1 calc R U . . .
C6_2 C 0.8998(3) 0.6492(3) 0.5270(6) 0.028(2) Uani 1 1 d . . . . .
H6_2 H 0.884362 0.643706 0.574034 0.034 Uiso 1 1 calc R U . . .
C7_2 C 0.8562(3) 0.5788(3) 0.4749(5) 0.0230(18) Uani 1 1 d . . . . .
C8_2 C 0.7767(3) 0.4583(3) 0.2850(5) 0.029(2) Uani 1 1 d . . . . .
C9_2 C 0.7295(3) 0.4433(3) 0.3218(5) 0.029(2) Uani 1 1 d . . . . .
C10_2 C 0.6925(4) 0.4217(4) 0.2824(7) 0.045(3) Uani 1 1 d . . . . .
H10_2 H 0.696093 0.416873 0.229652 0.054 Uiso 1 1 calc R U . . .
C11_2 C 0.6508(4) 0.4070(4) 0.3171(8) 0.055(3) Uani 1 1 d . . . . .
H11_2 H 0.626335 0.391887 0.288278 0.066 Uiso 1 1 calc R U . . .
C12_2 C 0.6438(5) 0.4138(4) 0.3933(8) 0.058(3) Uani 1 1 d . . . . .
H12_2 H 0.614689 0.404137 0.417409 0.069 Uiso 1 1 calc R U . . .
C13_2 C 0.6809(4) 0.4355(4) 0.4340(8) 0.057(3) Uani 1 1 d . . . . .
H13_2 H 0.677209 0.440205 0.486737 0.068 Uiso 1 1 calc R U . . .
C14_2 C 0.7222(4) 0.4498(3) 0.3992(6) 0.038(2) Uani 1 1 d . . . . .
H14_2 H 0.746686 0.464722 0.428153 0.046 Uiso 1 1 calc R U . . .
C15_2 C 0.8904(3) 0.5377(3) 0.4922(5) 0.0247(19) Uani 1 1 d . . . . .
C16_2 C 0.9137(3) 0.4616(3) 0.4381(5) 0.0272(19) Uani 1 1 d . . . . .
C17_2 C 0.8922(3) 0.4300(3) 0.3903(6) 0.031(2) Uani 1 1 d . . . . .
C18_2 C 0.9107(4) 0.3856(3) 0.3852(6) 0.042(3) Uani 1 1 d . . . . .
H18_2 H 0.896141 0.363673 0.352091 0.051 Uiso 1 1 calc R U . . .
C19_2 C 0.9498(4) 0.3732(4) 0.4273(7) 0.050(3) Uani 1 1 d . . . . .
H19_2 H 0.962036 0.342343 0.423901 0.060 Uiso 1 1 calc R U . . .
C20_2 C 0.9721(4) 0.4050(3) 0.4754(6) 0.038(2) Uani 1 1 d . . . . .
H20_2 H 1.000046 0.396304 0.503535 0.046 Uiso 1 1 calc R U . . .
C21_2 C 0.9530(3) 0.4497(3) 0.4815(6) 0.031(2) Uani 1 1 d . . . . .
H21_2 H 0.966950 0.471624 0.515313 0.037 Uiso 1 1 calc R U . . .
C22_2 C 0.8206(3) 0.5814(3) 0.5421(5) 0.028(2) Uani 1 1 d . . . . .
H22A_2 H 0.838919 0.583024 0.589358 0.041 Uiso 1 1 calc R U . . .
H22B_2 H 0.799942 0.553610 0.542350 0.041 Uiso 1 1 calc R U . . .
H22C_2 H 0.800253 0.609256 0.537087 0.041 Uiso 1 1 calc R U . . .
C23_2 C 0.7979(3) 0.5986(3) 0.3791(5) 0.0242(18) Uani 1 1 d . . . . .
C24_2 C 0.7587(3) 0.5407(3) 0.2908(6) 0.032(2) Uani 1 1 d . . . . .
C25_2 C 0.8160(3) 0.4267(3) 0.3155(6) 0.031(2) Uani 1 1 d . . . . .
C26_2 C 0.7794(4) 0.4542(4) 0.1995(6) 0.044(3) Uani 1 1 d . . . . .
H26A_2 H 0.780466 0.421194 0.185291 0.066 Uiso 1 1 calc R U . . .
H26B_2 H 0.808712 0.469835 0.181243 0.066 Uiso 1 1 calc R U . . .
H26C_2 H 0.750709 0.468785 0.176948 0.066 Uiso 1 1 calc R U . . .
C27_2 C 0.7403(4) 0.6233(3) 0.2834(6) 0.039(2) Uani 1 1 d . . . . .
H27A_2 H 0.734988 0.617243 0.229684 0.059 Uiso 1 1 calc R U . . .
H27B_2 H 0.757057 0.653205 0.289521 0.059 Uiso 1 1 calc R U . . .
H27C_2 H 0.708944 0.624523 0.309502 0.059 Uiso 1 1 calc R U . . .
N1_3 N 0.750000 0.250000 0.3001(12) 0.101(7) Uani 1 2 d DS T P . .
C1_3 C 0.7567(8) 0.1894(7) 0.4002(11) 0.117(7) Uani 1 1 d D U . . .
H1A_3 H 0.778905 0.165324 0.418935 0.175 Uiso 1 1 calc R U . . .
H1B_3 H 0.730625 0.174738 0.371130 0.175 Uiso 1 1 calc R U . . .
H1C_3 H 0.742812 0.206394 0.442974 0.175 Uiso 1 1 calc R U . . .
C2_3 C 0.7846(6) 0.2233(7) 0.3496(11) 0.104(6) Uani 1 1 d D U . . .
H2A_3 H 0.803365 0.245250 0.381299 0.125 Uiso 1 1 calc R U . . .
H2B_3 H 0.807819 0.205722 0.317807 0.125 Uiso 1 1 calc R U . . .
C3_3 C 0.7839(6) 0.2793(6) 0.2521(11) 0.096(6) Uani 1 1 d . . . . .
H3A_3 H 0.805925 0.258621 0.223456 0.115 Uiso 1 1 calc R U . . .
H3B_3 H 0.803897 0.299345 0.285175 0.115 Uiso 1 1 calc R U . . .
C4_3 C 0.7550(5) 0.3100(5) 0.1968(8) 0.063(3) Uani 1 1 d . . . . .
H4A_3 H 0.777346 0.324080 0.160296 0.094 Uiso 1 1 calc R U . . .
H4B_3 H 0.738190 0.334548 0.224773 0.094 Uiso 1 1 calc R U . . .
H4C_3 H 0.731196 0.290769 0.169966 0.094 Uiso 1 1 calc R U . . .
N1_4 N 0.750000 0.750000 0.500000 0.017(3) Uani 1 4 d S T P . .
C1_4 C 0.6844(3) 0.7429(3) 0.3996(6) 0.030(2) Uani 1 1 d . . . . .
H1A_4 H 0.665864 0.720011 0.370570 0.045 Uiso 1 1 calc R U . . .
H1B_4 H 0.703102 0.762651 0.365025 0.045 Uiso 1 1 calc R U . . .
H1C_4 H 0.662105 0.762366 0.428963 0.045 Uiso 1 1 calc R U . . .
C2_4 C 0.7184(3) 0.7182(3) 0.4519(5) 0.0228(19) Uani 1 1 d . . . . .
H2A_4 H 0.739759 0.697782 0.421622 0.027 Uiso 1 1 calc R U . . .
H2B_4 H 0.699065 0.698049 0.485770 0.027 Uiso 1 1 calc R U . . .
N1_5 N 0.250000 0.250000 0.000000 0.015(3) Uani 1 4 d S T P . .
C1_5 C 0.2827(3) 0.2203(3) 0.0486(5) 0.0227(18) Uani 1 1 d . . . . .
H1A_5 H 0.304116 0.201926 0.015179 0.027 Uiso 1 1 calc R U . . .
H1B_5 H 0.303642 0.241244 0.078825 0.027 Uiso 1 1 calc R U . . .
C2_5 C 0.2574(4) 0.1875(4) 0.1014(6) 0.040(2) Uani 1 1 d . . . . .
H2A_5 H 0.281519 0.169164 0.129091 0.060 Uiso 1 1 calc R U . . .
H2B_5 H 0.236389 0.166501 0.072436 0.060 Uiso 1 1 calc R U . . .
H2C_5 H 0.237612 0.205306 0.137211 0.060 Uiso 1 1 calc R U . . .
N1_6 N 0.5317(3) 0.5328(2) 0.2434(5) 0.0306(16) Uani 1 1 d . . . . .
C1_6 C 0.5034(4) 0.4678(3) 0.3306(6) 0.041(2) Uani 1 1 d . . . . .
H1A_6 H 0.488960 0.462747 0.380444 0.062 Uiso 1 1 calc R U . . .
H1B_6 H 0.535836 0.453950 0.329090 0.062 Uiso 1 1 calc R U . . .
H1C_6 H 0.482895 0.453291 0.291985 0.062 Uiso 1 1 calc R U . . .
C2_6 C 0.5070(5) 0.5195(4) 0.3155(7) 0.054(3) Uani 1 1 d . . . . .
H2A_6 H 0.473857 0.532740 0.315048 0.064 Uiso 1 1 calc R U . . .
H2B_6 H 0.524808 0.534163 0.357833 0.064 Uiso 1 1 calc R U . . .
C3_6 C 0.5849(4) 0.5196(6) 0.2485(9) 0.080(5) Uani 1 1 d . . . . .
H3A_6 H 0.597626 0.531056 0.297312 0.096 Uiso 1 1 calc R U . . .
H3B_6 H 0.587201 0.485185 0.249219 0.096 Uiso 1 1 calc R U . . .
C4_6 C 0.6169(4) 0.5372(7) 0.1878(10) 0.093(6) Uani 1 1 d . . . . .
H4A_6 H 0.648248 0.521055 0.190120 0.139 Uiso 1 1 calc R U . . .
H4B_6 H 0.621992 0.570707 0.194347 0.139 Uiso 1 1 calc R U . . .
H4C_6 H 0.601742 0.531361 0.138688 0.139 Uiso 1 1 calc R U . . .
C5_6 C 0.5081(5) 0.5105(5) 0.1763(7) 0.065(4) Uani 1 1 d . . . . .
H5A_6 H 0.524064 0.523148 0.130634 0.078 Uiso 1 1 calc R U . . .
H5B_6 H 0.515634 0.476810 0.178100 0.078 Uiso 1 1 calc R U . . .
C6_6 C 0.4579(6) 0.5149(7) 0.1660(10) 0.100(5) Uani 1 1 d . U . . .
H6A_6 H 0.445672 0.487774 0.138391 0.120 Uiso 1 1 calc R U . . .
H6B_6 H 0.451058 0.543271 0.137170 0.120 Uiso 1 1 calc R U . . .
H6C_6 H 0.441918 0.516749 0.215285 0.120 Uiso 1 1 calc R U . . .
C7_6 C 0.5255(7) 0.5862(4) 0.2336(9) 0.080(5) Uani 1 1 d . . . . .
H7A_6 H 0.536119 0.594785 0.182131 0.096 Uiso 1 1 calc R U . . .
H7B_6 H 0.490475 0.593737 0.237528 0.096 Uiso 1 1 calc R U . . .
C8_6 C 0.5511(8) 0.6144(5) 0.2861(11) 0.102(6) Uani 1 1 d . U . . .
H8A_6 H 0.536942 0.645748 0.286923 0.153 Uiso 1 1 calc R U . . .
H8B_6 H 0.585290 0.616446 0.271106 0.153 Uiso 1 1 calc R U . . .
H8C_6 H 0.548832 0.600592 0.336516 0.153 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1_1 O2_1 1.546(7) . ?
Mn1_1 N2_1 1.858(7) . ?
Mn1_1 N1_1 1.875(7) . ?
Mn1_1 N3_1 1.882(7) . ?
Mn1_1 N5_1 1.889(8) . ?
O1_1 C24_1 1.221(11) . ?
O3_1 C25_1 1.221(11) . ?
O4_1 C16_1 1.216(11) . ?
O5_1 C23_1 1.225(10) . ?
N1_1 C23_1 1.358(11) . ?
N1_1 C7_1 1.450(12) . ?
N2_1 C24_1 1.376(12) . ?
N2_1 C8_1 1.470(11) . ?
N3_1 C16_1 1.347(11) . ?
N3_1 C17_1 1.402(11) . ?
N4_1 C24_1 1.392(12) . ?
N4_1 C23_1 1.412(12) . ?
N4_1 C27_1 1.460(11) . ?
N5_1 C25_1 1.363(12) . ?
N5_1 C22_1 1.390(12) . ?
C1_1 C2_1 1.391(13) . ?
C1_1 C6_1 1.404(14) . ?
C1_1 C7_1 1.530(13) . ?
C2_1 C3_1 1.385(14) . ?
C3_1 C4_1 1.372(16) . ?
C4_1 C5_1 1.369(16) . ?
C5_1 C6_1 1.398(14) . ?
C7_1 C15_1 1.532(13) . ?
C7_1 C16_1 1.542(12) . ?
C8_1 C9_1 1.533(14) . ?
C8_1 C26_1 1.541(14) . ?
C8_1 C25_1 1.551(14) . ?
C9_1 C10_1 1.371(14) . ?
C9_1 C14_1 1.380(15) . ?
C10_1 C11_1 1.389(17) . ?
C11_1 C12_1 1.353(19) . ?
C12_1 C13_1 1.362(17) . ?
C13_1 C14_1 1.401(15) . ?
C17_1 C22_1 1.395(14) . ?
C17_1 C18_1 1.413(13) . ?
C18_1 C19_1 1.396(15) . ?
C19_1 C20_1 1.375(18) . ?
C20_1 C21_1 1.392(17) . ?
C21_1 C22_1 1.396(13) . ?
Mn1_2 O2_2 1.556(7) . ?
Mn1_2 N1_2 1.857(7) . ?
Mn1_2 N2_2 1.861(7) . ?
Mn1_2 N3_2 1.866(7) . ?
Mn1_2 N5_2 1.874(7) . ?
O1_2 C24_2 1.222(11) . ?
O3_2 C25_2 1.239(10) . ?
O4_2 C15_2 1.206(11) . ?
O5_2 C23_2 1.215(10) . ?
N1_2 C23_2 1.365(11) . ?
N1_2 C7_2 1.486(11) . ?
N2_2 C24_2 1.361(12) . ?
N2_2 C8_2 1.493(11) . ?
N3_2 C15_2 1.379(11) . ?
N3_2 C16_2 1.417(10) . ?
N4_2 C23_2 1.407(12) . ?
N4_2 C24_2 1.408(12) . ?
N4_2 C27_2 1.467(11) . ?
N5_2 C25_2 1.363(12) . ?
N5_2 C17_2 1.429(12) . ?
C1_2 C2_2 1.371(13) . ?
C1_2 C6_2 1.384(13) . ?
C1_2 C7_2 1.537(12) . ?
C2_2 C3_2 1.399(13) . ?
C3_2 C4_2 1.378(14) . ?
C4_2 C5_2 1.376(14) . ?
C5_2 C6_2 1.419(13) . ?
C7_2 C15_2 1.540(12) . ?
C7_2 C22_2 1.546(12) . ?
C8_2 C25_2 1.513(13) . ?
C8_2 C9_2 1.516(13) . ?
C8_2 C26_2 1.522(14) . ?
C9_2 C10_2 1.383(13) . ?
C9_2 C14_2 1.401(14) . ?
C10_2 C11_2 1.371(16) . ?
C11_2 C12_2 1.379(18) . ?
C12_2 C13_2 1.397(18) . ?
C13_2 C14_2 1.358(15) . ?
C16_2 C21_2 1.372(13) . ?
C16_2 C17_2 1.377(13) . ?
C17_2 C18_2 1.374(12) . ?
C18_2 C19_2 1.358(15) . ?
C19_2 C20_2 1.393(15) . ?
C20_2 C21_2 1.391(13) . ?
N1_3 C2_3 1.507(15) . ?
N1_3 C2_3 1.507(15) 2_655 ?
N1_3 C3_3 1.517(19) 2_655 ?
N1_3 C3_3 1.517(19) . ?
C1_3 C2_3 1.530(16) . ?
C3_3 C4_3 1.54(2) . ?
N1_4 C2_4 1.523(8) 4_566 ?
N1_4 C2_4 1.523(8) 3_656 ?
N1_4 C2_4 1.523(8) 2_665 ?
N1_4 C2_4 1.523(8) . ?
C1_4 C2_4 1.495(12) . ?
N1_5 C1_5 1.510(8) . ?
N1_5 C1_5 1.510(8) 3 ?
N1_5 C1_5 1.510(8) 4 ?
N1_5 C1_5 1.510(8) 2 ?
C1_5 C2_5 1.501(13) . ?
N1_6 C2_6 1.496(14) . ?
N1_6 C5_6 1.499(14) . ?
N1_6 C3_6 1.517(14) . ?
N1_6 C7_6 1.554(14) . ?
C1_6 C2_6 1.512(15) . ?
C3_6 C4_6 1.48(2) . ?
C5_6 C6_6 1.40(2) . ?
C7_6 C8_6 1.42(2) . ?

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
O2_1 Mn1_1 N2_1 108.2(3) . . ?
O2_1 Mn1_1 N1_1 110.0(3) . . ?
N2_1 Mn1_1 N1_1 90.6(3) . . ?
O2_1 Mn1_1 N3_1 107.2(3) . . ?
N2_1 Mn1_1 N3_1 144.3(3) . . ?
N1_1 Mn1_1 N3_1 81.6(3) . . ?
O2_1 Mn1_1 N5_1 111.2(3) . . ?
N2_1 Mn1_1 N5_1 82.4(3) . . ?
N1_1 Mn1_1 N5_1 138.4(3) . . ?
N3_1 Mn1_1 N5_1 80.9(3) . . ?
C23_1 N1_1 C7_1 116.0(7) . . ?
C23_1 N1_1 Mn1_1 124.2(6) . . ?
C7_1 N1_1 Mn1_1 119.0(5) . . ?
C24_1 N2_1 C8_1 115.6(8) . . ?
C24_1 N2_1 Mn1_1 125.4(6) . . ?
C8_1 N2_1 Mn1_1 118.1(6) . . ?
C16_1 N3_1 C17_1 124.4(7) . . ?
C16_1 N3_1 Mn1_1 120.6(6) . . ?
C17_1 N3_1 Mn1_1 114.1(6) . . ?
C24_1 N4_1 C23_1 127.1(7) . . ?
C24_1 N4_1 C27_1 115.6(7) . . ?
C23_1 N4_1 C27_1 115.8(7) . . ?
C25_1 N5_1 C22_1 125.3(8) . . ?
C25_1 N5_1 Mn1_1 119.4(6) . . ?
C22_1 N5_1 Mn1_1 115.3(6) . . ?
C2_1 C1_1 C6_1 118.5(9) . . ?
C2_1 C1_1 C7_1 121.0(9) . . ?
C6_1 C1_1 C7_1 120.2(8) . . ?
C3_1 C2_1 C1_1 120.4(10) . . ?
C4_1 C3_1 C2_1 121.0(10) . . ?
C5_1 C4_1 C3_1 119.5(10) . . ?
C4_1 C5_1 C6_1 120.9(10) . . ?
C5_1 C6_1 C1_1 119.6(9) . . ?
N1_1 C7_1 C1_1 112.8(7) . . ?
N1_1 C7_1 C15_1 111.1(7) . . ?
C1_1 C7_1 C15_1 114.1(7) . . ?
N1_1 C7_1 C16_1 106.8(7) . . ?
C1_1 C7_1 C16_1 105.2(7) . . ?
C15_1 C7_1 C16_1 106.3(7) . . ?
N2_1 C8_1 C9_1 110.9(7) . . ?
N2_1 C8_1 C26_1 112.1(8) . . ?
C9_1 C8_1 C26_1 115.7(8) . . ?
N2_1 C8_1 C25_1 106.6(8) . . ?
C9_1 C8_1 C25_1 105.4(8) . . ?
C26_1 C8_1 C25_1 105.4(8) . . ?
C10_1 C9_1 C14_1 118.5(10) . . ?
C10_1 C9_1 C8_1 123.6(10) . . ?
C14_1 C9_1 C8_1 117.9(8) . . ?
C9_1 C10_1 C11_1 120.5(11) . . ?
C12_1 C11_1 C10_1 121.3(10) . . ?
C11_1 C12_1 C13_1 119.0(11) . . ?
C12_1 C13_1 C14_1 120.8(12) . . ?
C9_1 C14_1 C13_1 119.9(10) . . ?
O4_1 C16_1 N3_1 126.5(8) . . ?
O4_1 C16_1 C7_1 122.2(8) . . ?
N3_1 C16_1 C7_1 111.3(7) . . ?
C22_1 C17_1 N3_1 112.3(8) . . ?
C22_1 C17_1 C18_1 121.1(8) . . ?
N3_1 C17_1 C18_1 126.5(9) . . ?
C19_1 C18_1 C17_1 117.8(10) . . ?
C20_1 C19_1 C18_1 120.5(10) . . ?
C19_1 C20_1 C21_1 122.1(10) . . ?
C20_1 C21_1 C22_1 118.4(11) . . ?
N5_1 C22_1 C17_1 111.8(8) . . ?
N5_1 C22_1 C21_1 128.2(10) . . ?
C17_1 C22_1 C21_1 120.0(9) . . ?
O5_1 C23_1 N1_1 124.2(8) . . ?
O5_1 C23_1 N4_1 117.5(7) . . ?
N1_1 C23_1 N4_1 118.3(7) . . ?
O1_1 C24_1 N2_1 123.5(9) . . ?
O1_1 C24_1 N4_1 119.7(8) . . ?
N2_1 C24_1 N4_1 116.9(8) . . ?
O3_1 C25_1 N5_1 125.7(9) . . ?
O3_1 C25_1 C8_1 123.1(9) . . ?
N5_1 C25_1 C8_1 111.1(8) . . ?
O2_2 Mn1_2 N1_2 109.4(3) . . ?
O2_2 Mn1_2 N2_2 107.8(3) . . ?
N1_2 Mn1_2 N2_2 90.3(3) . . ?
O2_2 Mn1_2 N3_2 108.8(3) . . ?
N1_2 Mn1_2 N3_2 82.9(3) . . ?
N2_2 Mn1_2 N3_2 142.9(3) . . ?
O2_2 Mn1_2 N5_2 109.4(3) . . ?
N1_2 Mn1_2 N5_2 140.9(3) . . ?
N2_2 Mn1_2 N5_2 82.2(3) . . ?
N3_2 Mn1_2 N5_2 80.5(3) . . ?
C23_2 N1_2 C7_2 115.2(7) . . ?
C23_2 N1_2 Mn1_2 124.5(6) . . ?
C7_2 N1_2 Mn1_2 118.2(5) . . ?
C24_2 N2_2 C8_2 115.8(7) . . ?
C24_2 N2_2 Mn1_2 125.0(6) . . ?
C8_2 N2_2 Mn1_2 118.4(5) . . ?
C15_2 N3_2 C16_2 124.2(7) . . ?
C15_2 N3_2 Mn1_2 119.8(5) . . ?
C16_2 N3_2 Mn1_2 115.6(6) . . ?
C23_2 N4_2 C24_2 127.7(7) . . ?
C23_2 N4_2 C27_2 115.3(7) . . ?
C24_2 N4_2 C27_2 115.3(8) . . ?
C25_2 N5_2 C17_2 125.7(7) . . ?
C25_2 N5_2 Mn1_2 119.3(6) . . ?
C17_2 N5_2 Mn1_2 114.9(6) . . ?
C2_2 C1_2 C6_2 120.7(8) . . ?
C2_2 C1_2 C7_2 119.5(8) . . ?
C6_2 C1_2 C7_2 119.6(8) . . ?
C1_2 C2_2 C3_2 119.7(9) . . ?
C4_2 C3_2 C2_2 120.4(9) . . ?
C5_2 C4_2 C3_2 120.4(8) . . ?
C4_2 C5_2 C6_2 119.3(9) . . ?
C1_2 C6_2 C5_2 119.5(9) . . ?
N1_2 C7_2 C1_2 113.6(7) . . ?
N1_2 C7_2 C15_2 106.0(7) . . ?
C1_2 C7_2 C15_2 106.2(6) . . ?
N1_2 C7_2 C22_2 109.6(7) . . ?
C1_2 C7_2 C22_2 114.9(7) . . ?
C15_2 C7_2 C22_2 105.8(7) . . ?
N2_2 C8_2 C25_2 105.5(7) . . ?
N2_2 C8_2 C9_2 110.6(7) . . ?
C25_2 C8_2 C9_2 106.8(8) . . ?
N2_2 C8_2 C26_2 110.7(8) . . ?
C25_2 C8_2 C26_2 105.9(8) . . ?
C9_2 C8_2 C26_2 116.6(8) . . ?
C10_2 C9_2 C14_2 116.6(9) . . ?
C10_2 C9_2 C8_2 122.9(9) . . ?
C14_2 C9_2 C8_2 120.5(8) . . ?
C11_2 C10_2 C9_2 122.0(11) . . ?
C10_2 C11_2 C12_2 120.9(11) . . ?
C11_2 C12_2 C13_2 117.8(11) . . ?
C14_2 C13_2 C12_2 120.9(12) . . ?
C13_2 C14_2 C9_2 121.7(10) . . ?
O4_2 C15_2 N3_2 125.8(8) . . ?
O4_2 C15_2 C7_2 122.8(8) . . ?
N3_2 C15_2 C7_2 111.4(7) . . ?
C21_2 C16_2 C17_2 121.4(8) . . ?
C21_2 C16_2 N3_2 127.2(8) . . ?
C17_2 C16_2 N3_2 111.4(8) . . ?
C18_2 C17_2 C16_2 119.5(9) . . ?
C18_2 C17_2 N5_2 128.9(9) . . ?
C16_2 C17_2 N5_2 111.5(7) . . ?
C19_2 C18_2 C17_2 120.1(9) . . ?
C18_2 C19_2 C20_2 121.0(9) . . ?
C21_2 C20_2 C19_2 119.0(9) . . ?
C16_2 C21_2 C20_2 119.0(9) . . ?
O5_2 C23_2 N1_2 124.7(8) . . ?
O5_2 C23_2 N4_2 119.1(7) . . ?
N1_2 C23_2 N4_2 116.1(7) . . ?
O1_2 C24_2 N2_2 124.6(9) . . ?
O1_2 C24_2 N4_2 118.5(8) . . ?
N2_2 C24_2 N4_2 116.8(8) . . ?
O3_2 C25_2 N5_2 124.1(8) . . ?
O3_2 C25_2 C8_2 122.8(8) . . ?
N5_2 C25_2 C8_2 113.1(7) . . ?
C2_3 N1_3 C2_3 109(2) . 2_655 ?
C2_3 N1_3 C3_3 115.7(11) . 2_655 ?
C2_3 N1_3 C3_3 102.7(9) 2_655 2_655 ?
C2_3 N1_3 C3_3 102.7(9) . . ?
C2_3 N1_3 C3_3 115.7(11) 2_655 . ?
C3_3 N1_3 C3_3 112(2) 2_655 . ?
N1_3 C2_3 C1_3 110.3(14) . . ?
N1_3 C3_3 C4_3 110.9(12) . . ?
C2_4 N1_4 C2_4 111.9(7) 4_566 3_656 ?
C2_4 N1_4 C2_4 106.4(6) 4_566 2_665 ?
C2_4 N1_4 C2_4 110.2(7) 3_656 2_665 ?
C2_4 N1_4 C2_4 110.2(7) 4_566 . ?
C2_4 N1_4 C2_4 106.4(6) 3_656 . ?
C2_4 N1_4 C2_4 111.9(7) 2_665 . ?
C1_4 C2_4 N1_4 114.9(6) . . ?
C1_5 N1_5 C1_5 111.3(7) . 3 ?
C1_5 N1_5 C1_5 106.8(6) . 4 ?
C1_5 N1_5 C1_5 110.4(7) 3 4 ?
C1_5 N1_5 C1_5 110.4(7) . 2 ?
C1_5 N1_5 C1_5 106.8(6) 3 2 ?
C1_5 N1_5 C1_5 111.3(7) 4 2 ?
C2_5 C1_5 N1_5 115.7(7) . . ?
C2_6 N1_6 C5_6 111.9(8) . . ?
C2_6 N1_6 C3_6 108.9(9) . . ?
C5_6 N1_6 C3_6 111.1(11) . . ?
C2_6 N1_6 C7_6 107.2(9) . . ?
C5_6 N1_6 C7_6 106.5(9) . . ?
C3_6 N1_6 C7_6 111.1(10) . . ?
N1_6 C2_6 C1_6 115.5(10) . . ?
C4_6 C3_6 N1_6 116.6(11) . . ?
C6_6 C5_6 N1_6 119.5(14) . . ?
C8_6 C7_6 N1_6 115.8(14) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 -2 0.105
-2 -1 0 0.109
0 3 -4 0.009
0 -3 4 0.026
0 1 -4 0.016
0 -1 4 0.021
0 -1 -1 0.026
0 1 1 0.02
0 4 -3 0.01
2 1 0 0.067
4 3 2 0.065

####################################################################### 
# 
# 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_ssg_pd_mncat_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2378349'
loop_
_audit_author_name
_audit_author_address
'Puja De'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.082(C27 H23 Cl Mn N5 O4), 0.165(C8 H20 N)'
_chemical_formula_sum            'C3.55 H5.20 Cl0.08 Mn0.08 N0.58 O0.33'
_chemical_formula_weight         68.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.99310(10)
_cell_length_b                   16.36970(10)
_cell_length_c                   37.9318(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8688.77(9)
_cell_formula_units_Z            97
_cell_measurement_reflns_used    70282
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      136.29
_cell_measurement_theta_min      7.852
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            70282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7170
_reflns_number_total             7899
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+3.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C51(H51A,H51B), C49(H49A,H49B), C55(H55A,H55B), C41(H41A,
 H41B), C47(H47A,H47B), C45(H45A,H45B), C53(H53A,H53B)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C26(H26), C28(H28), C18(H18), C35(H35), C25(H25),
 C39(H39), C16(H16), C15(H15), C17(H17), C36(H36), C38(H38), C37(H37)
1.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C22(H22A,H22B,
 H22C), C56(H56A,H56B,H56C), C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C33(H33A,
 H33B,H33C), C54(H54A,H54B,H54C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58734(2) 0.38402(2) 0.36755(2) 0.01702(7) Uani 1 1 d . . . . .
Cl1 Cl 0.49595(3) 0.50960(2) 0.37198(2) 0.02438(9) Uani 1 1 d . . . . .
O11 O 0.65579(7) 0.35431(6) 0.47064(2) 0.0222(2) Uani 1 1 d . . . . .
O10 O 0.87088(7) 0.40147(7) 0.36096(3) 0.0241(2) Uani 1 1 d . . . . .
O9 O 0.44602(9) 0.29077(7) 0.28511(3) 0.0319(3) Uani 1 1 d . . . . .
O12 O 0.39900(7) 0.23712(7) 0.41901(3) 0.0276(2) Uani 1 1 d . . . . .
N5 N 0.56030(9) 0.35261(7) 0.31969(3) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.65696(8) 0.37067(7) 0.41057(3) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.49061(9) 0.30598(7) 0.37900(3) 0.0193(3) Uani 1 1 d . . . . .
N4 N 0.52452(9) 0.31153(7) 0.44044(3) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.71020(9) 0.41273(7) 0.34780(3) 0.0193(2) Uani 1 1 d . . . . .
N7 N 0.87105(8) 0.16498(7) 0.29937(3) 0.0192(3) Uani 1 1 d . . . . .
N8 N 0.75358(9) 0.46049(8) 0.55384(3) 0.0216(3) Uani 1 1 d . . . . .
C29 C 0.61766(10) 0.34708(8) 0.44129(4) 0.0181(3) Uani 1 1 d . . . . .
C31 C 0.46723(10) 0.28216(9) 0.41166(4) 0.0199(3) Uani 1 1 d . . . . .
C21 C 0.75686(10) 0.40065(8) 0.40958(4) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.68811(11) 0.53325(9) 0.43512(4) 0.0208(3) Uani 1 1 d . . . . .
H24 H 0.625930 0.510293 0.433382 0.025 Uiso 1 1 calc R U . . .
C27 C 0.86785(11) 0.60397(9) 0.43874(4) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.929468 0.628273 0.439454 0.028 Uiso 1 1 calc R U . . .
C20 C 0.78611(11) 0.40526(9) 0.36967(4) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.48006(11) 0.30963(9) 0.31392(4) 0.0224(3) Uani 1 1 d . . . . .
C23 C 0.76688(10) 0.48821(8) 0.42414(3) 0.0185(3) Uani 1 1 d . . . . .
C43 C 0.81707(11) 0.13644(9) 0.33189(4) 0.0214(3) Uani 1 1 d . . . . .
H43A H 0.771912 0.092873 0.324808 0.026 Uiso 1 1 calc R U . . .
H43B H 0.863348 0.112107 0.348609 0.026 Uiso 1 1 calc R U . . .
C19 C 0.71491(11) 0.40731(9) 0.31056(4) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.63025(11) 0.37635(9) 0.29489(4) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.78943(11) 0.64716(9) 0.45076(4) 0.0241(3) Uani 1 1 d . . . . .
H26 H 0.797042 0.700385 0.460339 0.029 Uiso 1 1 calc R U . . .
C28 C 0.85708(11) 0.52497(9) 0.42557(4) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.911540 0.495807 0.417483 0.026 Uiso 1 1 calc R U . . .
C32 C 0.42909(11) 0.28177(9) 0.34881(4) 0.0207(3) Uani 1 1 d . . . . .
C51 C 0.79993(10) 0.47454(10) 0.51817(4) 0.0227(3) Uani 1 1 d . . . . .
H51A H 0.756724 0.453457 0.499614 0.027 Uiso 1 1 calc R U . . .
H51B H 0.807022 0.534083 0.514425 0.027 Uiso 1 1 calc R U . . .
C49 C 0.72557(11) 0.37011(9) 0.55558(4) 0.0250(3) Uani 1 1 d . . . . .
H49A H 0.685820 0.357084 0.534732 0.030 Uiso 1 1 calc R U . . .
H49B H 0.784429 0.336746 0.554022 0.030 Uiso 1 1 calc R U . . .
C18 C 0.79169(12) 0.42997(9) 0.28942(4) 0.0242(3) Uani 1 1 d . . . . .
H18 H 0.848467 0.450873 0.299777 0.029 Uiso 1 1 calc R U . . .
C35 C 0.49774(12) 0.13948(10) 0.35248(4) 0.0260(3) Uani 1 1 d . . . . .
H35 H 0.553829 0.163088 0.362249 0.031 Uiso 1 1 calc R U . . .
C34 C 0.41961(11) 0.18892(9) 0.34501(4) 0.0213(3) Uani 1 1 d . . . . .
C55 C 0.66657(11) 0.51528(9) 0.55717(4) 0.0251(3) Uani 1 1 d . . . . .
H55A H 0.643118 0.512484 0.581765 0.030 Uiso 1 1 calc R U . . .
H55B H 0.686516 0.572349 0.552638 0.030 Uiso 1 1 calc R U . . .
C25 C 0.69955(11) 0.61182(9) 0.44867(4) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.645217 0.641447 0.456544 0.028 Uiso 1 1 calc R U . . .
C41 C 0.80501(10) 0.20496(9) 0.27256(4) 0.0225(3) Uani 1 1 d . . . . .
H41A H 0.781277 0.256944 0.282624 0.027 Uiso 1 1 calc R U . . .
H41B H 0.842903 0.218583 0.251318 0.027 Uiso 1 1 calc R U . . .
C39 C 0.33800(12) 0.15262(10) 0.33112(4) 0.0259(3) Uani 1 1 d . . . . .
H39 H 0.283632 0.185268 0.325970 0.031 Uiso 1 1 calc R U . . .
C30 C 0.48704(11) 0.29045(9) 0.47549(4) 0.0237(3) Uani 1 1 d . . . . .
H30A H 0.515670 0.238993 0.483417 0.036 Uiso 1 1 calc R U . . .
H30B H 0.417459 0.284310 0.474203 0.036 Uiso 1 1 calc R U . . .
H30C H 0.503004 0.333991 0.492215 0.036 Uiso 1 1 calc R U . . .
C16 C 0.70161(13) 0.39297(9) 0.23770(4) 0.0288(4) Uani 1 1 d . . . . .
H16 H 0.697477 0.388556 0.212771 0.035 Uiso 1 1 calc R U . . .
C42 C 0.72009(12) 0.15445(11) 0.26134(4) 0.0307(4) Uani 1 1 d . . . . .
H42A H 0.678827 0.144364 0.281754 0.046 Uiso 1 1 calc R U . . .
H42B H 0.742285 0.102213 0.251736 0.046 Uiso 1 1 calc R U . . .
H42C H 0.683992 0.183981 0.243230 0.046 Uiso 1 1 calc R U . . .
C15 C 0.62374(12) 0.37030(9) 0.25829(4) 0.0251(3) Uani 1 1 d . . . . .
H15 H 0.566764 0.350904 0.247539 0.030 Uiso 1 1 calc R U . . .
C17 C 0.78469(12) 0.42175(9) 0.25281(4) 0.0274(3) Uani 1 1 d . . . . .
H17 H 0.837405 0.436059 0.238281 0.033 Uiso 1 1 calc R U . . .
C47 C 0.91711(11) 0.08838(9) 0.28434(4) 0.0239(3) Uani 1 1 d . . . . .
H47A H 0.953847 0.061287 0.303333 0.029 Uiso 1 1 calc R U . . .
H47B H 0.865808 0.050385 0.276976 0.029 Uiso 1 1 calc R U . . .
C52 C 0.89702(11) 0.43452(11) 0.51388(4) 0.0301(4) Uani 1 1 d . . . . .
H52A H 0.942479 0.459415 0.530334 0.045 Uiso 1 1 calc R U . . .
H52B H 0.919622 0.442321 0.489659 0.045 Uiso 1 1 calc R U . . .
H52C H 0.891670 0.375955 0.518872 0.045 Uiso 1 1 calc R U . . .
C45 C 0.94428(11) 0.23029(10) 0.30810(4) 0.0270(3) Uani 1 1 d . . . . .
H45A H 0.975836 0.247397 0.285939 0.032 Uiso 1 1 calc R U . . .
H45B H 0.910171 0.278461 0.317628 0.032 Uiso 1 1 calc R U . . .
C22 C 0.82693(11) 0.34209(9) 0.42771(4) 0.0223(3) Uani 1 1 d . . . . .
H22A H 0.816777 0.343748 0.453260 0.034 Uiso 1 1 calc R U . . .
H22B H 0.892628 0.358698 0.422351 0.034 Uiso 1 1 calc R U . . .
H22C H 0.816142 0.286410 0.419089 0.034 Uiso 1 1 calc R U . . .
C56 C 0.58471(11) 0.49468(10) 0.53269(4) 0.0273(3) Uani 1 1 d . . . . .
H56A H 0.559875 0.440334 0.538473 0.041 Uiso 1 1 calc R U . . .
H56B H 0.607435 0.495106 0.508250 0.041 Uiso 1 1 calc R U . . .
H56C H 0.533774 0.535262 0.535476 0.041 Uiso 1 1 calc R U . . .
C36 C 0.49505(13) 0.05589(10) 0.34587(4) 0.0314(4) Uani 1 1 d . . . . .
H36 H 0.549146 0.022946 0.351065 0.038 Uiso 1 1 calc R U . . .
C38 C 0.33516(13) 0.06867(10) 0.32465(4) 0.0325(4) Uani 1 1 d . . . . .
H38 H 0.278860 0.044482 0.315326 0.039 Uiso 1 1 calc R U . . .
C50 C 0.67142(12) 0.34527(10) 0.58837(4) 0.0320(4) Uani 1 1 d . . . . .
H50A H 0.711493 0.354661 0.609169 0.048 Uiso 1 1 calc R U . . .
H50B H 0.654796 0.287215 0.586913 0.048 Uiso 1 1 calc R U . . .
H50C H 0.612888 0.377841 0.590282 0.048 Uiso 1 1 calc R U . . .
C44 C 0.76185(13) 0.20257(10) 0.35081(4) 0.0304(4) Uani 1 1 d . . . . .
H44A H 0.732883 0.179899 0.372201 0.046 Uiso 1 1 calc R U . . .
H44B H 0.711545 0.223581 0.335287 0.046 Uiso 1 1 calc R U . . .
H44C H 0.805301 0.247118 0.357208 0.046 Uiso 1 1 calc R U . . .
C53 C 0.82216(12) 0.47920(11) 0.58378(4) 0.0306(4) Uani 1 1 d . . . . .
H53A H 0.787966 0.472149 0.606424 0.037 Uiso 1 1 calc R U . . .
H53B H 0.874915 0.438927 0.583188 0.037 Uiso 1 1 calc R U . . .
C33 C 0.33321(11) 0.32636(10) 0.35075(4) 0.0276(3) Uani 1 1 d . . . . .
H33A H 0.344392 0.384972 0.354016 0.041 Uiso 1 1 calc R U . . .
H33B H 0.296086 0.305194 0.370662 0.041 Uiso 1 1 calc R U . . .
H33C H 0.297705 0.317492 0.328811 0.041 Uiso 1 1 calc R U . . .
C54 C 0.86458(14) 0.56440(12) 0.58270(5) 0.0394(4) Uani 1 1 d . . . . .
H54A H 0.909310 0.571171 0.602361 0.059 Uiso 1 1 calc R U . . .
H54B H 0.813280 0.604900 0.584666 0.059 Uiso 1 1 calc R U . . .
H54C H 0.898577 0.572206 0.560359 0.059 Uiso 1 1 calc R U . . .
C37 C 0.41397(14) 0.02079(10) 0.33179(4) 0.0348(4) Uani 1 1 d . . . . .
H37 H 0.412389 -0.036167 0.327028 0.042 Uiso 1 1 calc R U . . .
C48 C 0.98288(13) 0.10214(12) 0.25338(4) 0.0351(4) Uani 1 1 d . . . . .
H48A H 1.037531 0.135331 0.260861 0.053 Uiso 1 1 calc R U . . .
H48B H 0.948132 0.130662 0.234626 0.053 Uiso 1 1 calc R U . . .
H48C H 1.005709 0.049379 0.244543 0.053 Uiso 1 1 calc R U . . .
C46 C 1.02080(13) 0.20561(12) 0.33419(5) 0.0392(4) Uani 1 1 d . . . . .
H46A H 0.991062 0.191963 0.356824 0.059 Uiso 1 1 calc R U . . .
H46B H 1.065608 0.250994 0.337466 0.059 Uiso 1 1 calc R U . . .
H46C H 1.055312 0.157891 0.325170 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.4269(4) . ?
Mn1 N5 1.9244(12) . ?
Mn1 N1 1.9129(12) . ?
Mn1 N2 1.9110(12) . ?
Mn1 N3 1.9335(12) . ?
O11 C29 1.2400(17) . ?
O10 C20 1.2328(18) . ?
O9 C40 1.2313(18) . ?
O12 C31 1.2382(17) . ?
N5 C40 1.343(2) . ?
N5 C14 1.4122(19) . ?
N1 C29 1.3452(18) . ?
N1 C21 1.4821(18) . ?
N2 C31 1.3393(18) . ?
N2 C32 1.4864(18) . ?
N4 C29 1.4278(18) . ?
N4 C31 1.4370(18) . ?
N4 C30 1.4705(17) . ?
N3 C20 1.3532(19) . ?
N3 C19 1.4170(18) . ?
N7 C43 1.5199(18) . ?
N7 C41 1.5221(18) . ?
N7 C47 1.5209(19) . ?
N7 C45 1.5175(19) . ?
N8 C51 1.5179(18) . ?
N8 C49 1.532(2) . ?
N8 C55 1.5175(19) . ?
N8 C53 1.5181(19) . ?
C21 C20 1.5703(19) . ?
C21 C23 1.5423(19) . ?
C21 C22 1.534(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(2) . ?
C24 C25 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(2) . ?
C27 C28 1.395(2) . ?
C40 C32 1.571(2) . ?
C23 C28 1.399(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.511(2) . ?
C19 C14 1.419(2) . ?
C19 C18 1.391(2) . ?
C14 C15 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(2) . ?
C28 H28 0.9500 . ?
C32 C34 1.532(2) . ?
C32 C33 1.529(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.517(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.399(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(2) . ?
C35 C36 1.392(2) . ?
C34 C39 1.391(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.513(2) . ?
C25 H25 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.509(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.391(2) . ?
C16 C17 1.379(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.513(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.379(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.516(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 H37 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mn1 Cl1 100.83(4) . . ?
N5 Mn1 N3 82.77(5) . . ?
N1 Mn1 Cl1 107.83(4) . . ?
N1 Mn1 N5 150.97(5) . . ?
N1 Mn1 N3 84.57(5) . . ?
N2 Mn1 Cl1 100.22(4) . . ?
N2 Mn1 N5 84.06(5) . . ?
N2 Mn1 N1 95.19(5) . . ?
N2 Mn1 N3 151.68(5) . . ?
N3 Mn1 Cl1 106.82(4) . . ?
C40 N5 Mn1 117.27(10) . . ?
C40 N5 C14 127.94(12) . . ?
C14 N5 Mn1 114.76(10) . . ?
C29 N1 Mn1 124.30(10) . . ?
C29 N1 C21 120.17(11) . . ?
C21 N1 Mn1 114.90(8) . . ?
C31 N2 Mn1 125.30(10) . . ?
C31 N2 C32 119.57(12) . . ?
C32 N2 Mn1 114.42(9) . . ?
C29 N4 C31 131.52(11) . . ?
C29 N4 C30 113.62(11) . . ?
C31 N4 C30 114.16(11) . . ?
C20 N3 Mn1 116.01(9) . . ?
C20 N3 C19 124.67(12) . . ?
C19 N3 Mn1 114.36(10) . . ?
C43 N7 C41 111.89(11) . . ?
C43 N7 C47 105.15(11) . . ?
C47 N7 C41 111.17(11) . . ?
C45 N7 C43 112.03(11) . . ?
C45 N7 C41 104.64(11) . . ?
C45 N7 C47 112.12(11) . . ?
C51 N8 C49 107.10(11) . . ?
C51 N8 C53 111.48(11) . . ?
C55 N8 C51 109.12(11) . . ?
C55 N8 C49 111.22(11) . . ?
C55 N8 C53 109.00(12) . . ?
C53 N8 C49 108.93(11) . . ?
O11 C29 N1 125.06(13) . . ?
O11 C29 N4 116.88(12) . . ?
N1 C29 N4 118.06(12) . . ?
O12 C31 N2 124.75(13) . . ?
O12 C31 N4 117.28(12) . . ?
N2 C31 N4 117.96(12) . . ?
N1 C21 C20 106.63(11) . . ?
N1 C21 C23 112.60(12) . . ?
N1 C21 C22 112.62(11) . . ?
C23 C21 C20 106.06(11) . . ?
C22 C21 C20 107.19(12) . . ?
C22 C21 C23 111.24(12) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.58(14) . . ?
C25 C24 H24 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.44(14) . . ?
C28 C27 H27 119.8 . . ?
O10 C20 N3 126.55(13) . . ?
O10 C20 C21 120.45(13) . . ?
N3 C20 C21 113.00(12) . . ?
O9 C40 N5 126.84(14) . . ?
O9 C40 C32 119.95(13) . . ?
N5 C40 C32 113.21(12) . . ?
C24 C23 C21 121.88(13) . . ?
C24 C23 C28 118.40(13) . . ?
C28 C23 C21 119.70(13) . . ?
N7 C43 H43A 108.6 . . ?
N7 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 N7 114.78(12) . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N3 C19 C14 113.65(13) . . ?
C18 C19 N3 126.43(14) . . ?
C18 C19 C14 119.91(13) . . ?
N5 C14 C19 113.44(12) . . ?
C15 C14 N5 126.75(15) . . ?
C15 C14 C19 119.79(14) . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.18(14) . . ?
C25 C26 H26 120.4 . . ?
C27 C28 C23 120.67(14) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
N2 C32 C40 107.98(11) . . ?
N2 C32 C34 112.78(12) . . ?
N2 C32 C33 110.11(12) . . ?
C34 C32 C40 104.35(11) . . ?
C33 C32 C40 107.46(12) . . ?
C33 C32 C34 113.70(12) . . ?
N8 C51 H51A 108.7 . . ?
N8 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 N8 114.38(12) . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
N8 C49 H49A 108.5 . . ?
N8 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 N8 115.04(13) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.51(15) . . ?
C17 C18 H18 120.2 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.98(16) . . ?
C36 C35 H35 119.5 . . ?
C35 C34 C32 119.36(13) . . ?
C35 C34 C39 118.32(14) . . ?
C39 C34 C32 122.04(14) . . ?
N8 C55 H55A 108.5 . . ?
N8 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 N8 115.13(12) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.67(14) . . ?
C26 C25 H25 119.7 . . ?
N7 C41 H41A 108.4 . . ?
N7 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 N7 115.53(12) . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.68(16) . . ?
C38 C39 H39 119.7 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.21(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.26(16) . . ?
C16 C15 H15 120.4 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.30(15) . . ?
C16 C17 H17 119.9 . . ?
N7 C47 H47A 108.5 . . ?
N7 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 N7 115.29(13) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C45 H45A 108.4 . . ?
N7 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 N7 115.62(13) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.10(16) . . ?
C37 C36 H36 119.9 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.12(16) . . ?
C37 C38 H38 119.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C53 H53A 108.7 . . ?
N8 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 N8 114.38(13) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C37 C38 119.79(15) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N5 C40 O9 172.62(13) . . . . ?
Mn1 N5 C40 C32 -8.20(16) . . . . ?
Mn1 N5 C14 C19 9.66(15) . . . . ?
Mn1 N5 C14 C15 -171.84(12) . . . . ?
Mn1 N1 C29 O11 -164.06(11) . . . . ?
Mn1 N1 C29 N4 15.35(18) . . . . ?
Mn1 N1 C21 C20 -20.19(13) . . . . ?
Mn1 N1 C21 C23 95.73(11) . . . . ?
Mn1 N1 C21 C22 -137.49(10) . . . . ?
Mn1 N2 C31 O12 173.29(11) . . . . ?
Mn1 N2 C31 N4 -5.95(19) . . . . ?
Mn1 N2 C32 C40 15.51(14) . . . . ?
Mn1 N2 C32 C34 130.28(11) . . . . ?
Mn1 N2 C32 C33 -101.54(12) . . . . ?
Mn1 N3 C20 O10 161.83(12) . . . . ?
Mn1 N3 C20 C21 -17.61(15) . . . . ?
Mn1 N3 C19 C14 -4.09(15) . . . . ?
Mn1 N3 C19 C18 174.97(12) . . . . ?
O9 C40 C32 N2 174.54(13) . . . . ?
O9 C40 C32 C34 54.33(18) . . . . ?
O9 C40 C32 C33 -66.70(17) . . . . ?
N5 C40 C32 N2 -4.70(17) . . . . ?
N5 C40 C32 C34 -124.92(13) . . . . ?
N5 C40 C32 C33 114.06(14) . . . . ?
N5 C14 C15 C16 -176.86(14) . . . . ?
N1 C21 C20 O10 -155.66(13) . . . . ?
N1 C21 C20 N3 23.83(15) . . . . ?
N1 C21 C23 C24 -2.86(18) . . . . ?
N1 C21 C23 C28 178.95(12) . . . . ?
N2 C32 C34 C35 -36.32(18) . . . . ?
N2 C32 C34 C39 149.85(13) . . . . ?
N3 C19 C14 N5 -3.52(17) . . . . ?
N3 C19 C14 C15 177.86(13) . . . . ?
N3 C19 C18 C17 -179.18(14) . . . . ?
C29 N1 C21 C20 168.53(12) . . . . ?
C29 N1 C21 C23 -75.55(15) . . . . ?
C29 N1 C21 C22 51.23(17) . . . . ?
C29 N4 C31 O12 163.40(14) . . . . ?
C29 N4 C31 N2 -17.3(2) . . . . ?
C31 N2 C32 C40 -173.70(12) . . . . ?
C31 N2 C32 C34 -58.93(17) . . . . ?
C31 N2 C32 C33 69.24(16) . . . . ?
C31 N4 C29 O11 -168.33(14) . . . . ?
C31 N4 C29 N1 12.2(2) . . . . ?
C21 N1 C29 O11 6.4(2) . . . . ?
C21 N1 C29 N4 -174.23(11) . . . . ?
C21 C23 C28 C27 -179.77(13) . . . . ?
C24 C23 C28 C27 2.0(2) . . . . ?
C27 C26 C25 C24 1.0(2) . . . . ?
C20 N3 C19 C14 149.87(13) . . . . ?
C20 N3 C19 C18 -31.1(2) . . . . ?
C20 C21 C23 C24 113.40(14) . . . . ?
C20 C21 C23 C28 -64.80(16) . . . . ?
C40 N5 C14 C19 -168.42(14) . . . . ?
C40 N5 C14 C15 10.1(2) . . . . ?
C40 C32 C34 C35 80.62(15) . . . . ?
C40 C32 C34 C39 -93.21(16) . . . . ?
C23 C21 C20 O10 84.12(16) . . . . ?
C23 C21 C20 N3 -96.40(13) . . . . ?
C23 C24 C25 C26 1.3(2) . . . . ?
C43 N7 C41 C42 -54.05(17) . . . . ?
C43 N7 C47 C48 -174.63(13) . . . . ?
C43 N7 C45 C46 59.57(18) . . . . ?
C19 N3 C20 O10 8.2(2) . . . . ?
C19 N3 C20 C21 -171.20(12) . . . . ?
C19 C14 C15 C16 1.6(2) . . . . ?
C19 C18 C17 C16 1.3(2) . . . . ?
C14 N5 C40 O9 -9.3(2) . . . . ?
C14 N5 C40 C32 169.84(13) . . . . ?
C14 C19 C18 C17 -0.2(2) . . . . ?
C26 C27 C28 C23 0.3(2) . . . . ?
C28 C27 C26 C25 -1.8(2) . . . . ?
C32 N2 C31 O12 3.6(2) . . . . ?
C32 N2 C31 N4 -175.66(12) . . . . ?
C32 C34 C39 C38 173.46(14) . . . . ?
C51 N8 C49 C50 -175.75(13) . . . . ?
C51 N8 C55 C56 67.39(16) . . . . ?
C51 N8 C53 C54 55.34(18) . . . . ?
C49 N8 C51 C52 -69.51(15) . . . . ?
C49 N8 C55 C56 -50.55(16) . . . . ?
C49 N8 C53 C54 173.31(14) . . . . ?
C18 C19 C14 N5 177.35(13) . . . . ?
C18 C19 C14 C15 -1.3(2) . . . . ?
C35 C34 C39 C38 -0.4(2) . . . . ?
C35 C36 C37 C38 -0.7(2) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C34 C39 C38 C37 -0.5(2) . . . . ?
C55 N8 C51 C52 170.00(13) . . . . ?
C55 N8 C49 C50 -56.61(16) . . . . ?
C55 N8 C53 C54 -65.16(17) . . . . ?
C25 C24 C23 C21 179.01(13) . . . . ?
C25 C24 C23 C28 -2.8(2) . . . . ?
C41 N7 C43 C44 -57.12(16) . . . . ?
C41 N7 C47 C48 64.10(16) . . . . ?
C41 N7 C45 C46 -179.01(14) . . . . ?
C39 C38 C37 C36 1.1(2) . . . . ?
C30 N4 C29 O11 1.36(18) . . . . ?
C30 N4 C29 N1 -178.10(12) . . . . ?
C30 N4 C31 O12 -6.25(19) . . . . ?
C30 N4 C31 N2 173.05(13) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C17 C16 C15 C14 -0.4(2) . . . . ?
C47 N7 C43 C44 -177.92(13) . . . . ?
C47 N7 C41 C42 63.19(16) . . . . ?
C47 N7 C45 C46 -58.40(18) . . . . ?
C45 N7 C43 C44 60.04(17) . . . . ?
C45 N7 C41 C42 -175.58(13) . . . . ?
C45 N7 C47 C48 -52.65(17) . . . . ?
C22 C21 C20 O10 -34.81(17) . . . . ?
C22 C21 C20 N3 144.67(12) . . . . ?
C22 C21 C23 C24 -130.37(14) . . . . ?
C22 C21 C23 C28 51.44(17) . . . . ?
C36 C35 C34 C32 -173.30(14) . . . . ?
C36 C35 C34 C39 0.8(2) . . . . ?
C53 N8 C51 C52 49.56(17) . . . . ?
C53 N8 C49 C50 63.55(16) . . . . ?
C53 N8 C55 C56 -170.67(13) . . . . ?
C33 C32 C34 C35 -162.60(13) . . . . ?
C33 C32 C34 C39 23.6(2) . . . . ?

_olex2_submission_original_sample_id '(Ph,Me) Mn(III)Cl-bTAML'
_olex2_submission_special_instructions 'No special instructions were received'
