# Supplementary Information (SI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2410416'
loop_
_audit_author_name
_audit_author_address
zhang
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H24 Co3 N4 O16, 4[C3H7NO]'
_chemical_formula_sum            'C68 H52 Co3 N8 O20'
_chemical_formula_weight         1477.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.9250(15)
_cell_length_b                   15.3495(11)
_cell_length_c                   23.0003(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.183(2)
_cell_angle_gamma                90
_cell_volume                     7593.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.985
_cell_measurement_theta_min      2.565
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      302.30
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4616
_reflns_number_total             5970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.069
_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)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22B(H22B), C16L(H16L), C18Q(H18Q), C4U(H4U), C9V(H9V), C20X(H20X),
 C26Y(H26Y), C27Z(H27Z), C11(H11), C12(H12), C5(H5), C6(H6)
;
_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
Co01 Co 0.500000 0.500000 0.000000 0.0365(2) Uani 1 2 d S . P . .
Co02 Co 0.46807(2) 0.69503(3) 0.06261(2) 0.04756(19) Uani 1 1 d . . . . .
O003 O 0.94000(11) 1.06497(15) 0.05687(10) 0.0497(6) Uani 1 1 d . . . . .
O004 O 0.58039(10) 0.55336(17) 0.04717(11) 0.0586(7) Uani 1 1 d . . . . .
O005 O 0.98318(12) 0.89871(16) 0.44357(10) 0.0577(7) Uani 1 1 d . . . . .
O006 O 0.55976(12) 0.67898(18) 0.08533(14) 0.0736(8) Uani 1 1 d . . . . .
O007 O 0.95032(14) 0.77545(17) 0.47614(11) 0.0699(8) Uani 1 1 d . . . . .
N1 N 0.84977(12) 0.66035(17) 0.17046(12) 0.0470(7) Uani 1 1 d . . . . .
N2 N 0.88348(13) 0.73024(17) 0.19753(12) 0.0470(7) Uani 1 1 d . . . . .
O00A O 0.96999(16) 0.31340(18) 0.10019(13) 0.0802(9) Uani 1 1 d . . . . .
C22B C 0.93881(15) 0.8545(2) 0.32717(15) 0.0477(8) Uani 1 1 d . . . . .
H22B H 0.952013 0.911553 0.335420 0.057 Uiso 1 1 calc R U . . .
O00C O 0.95036(17) 1.11747(18) 0.14543(13) 0.0861(10) Uani 1 1 d . . . . .
C23D C 0.93865(16) 0.7962(2) 0.37341(14) 0.0454(8) Uani 1 1 d . . . . .
C24E C 0.89962(15) 0.7421(2) 0.25864(14) 0.0420(8) Uani 1 1 d . . . . .
C1F C 0.78542(15) 0.6604(2) 0.15126(15) 0.0454(8) Uani 1 1 d . . . . .
C15G C 0.91389(15) 0.8700(2) 0.21178(14) 0.0414(8) Uani 1 1 d . . . . .
C2H C 0.76817(15) 0.5835(2) 0.12055(15) 0.0454(8) Uani 1 1 d . . . . .
C25I C 0.91950(15) 0.8283(2) 0.26914(14) 0.0423(8) Uani 1 1 d . . . . .
O00J O 0.87534(17) 0.2861(2) 0.06894(17) 0.0924(10) Uani 1 1 d . . . . .
C14K C 0.59505(16) 0.6194(2) 0.07638(15) 0.0505(9) Uani 1 1 d . . . . .
C16L C 0.92710(15) 0.9529(2) 0.19292(15) 0.0478(8) Uani 1 1 d . . . . .
H16L H 0.942454 0.995708 0.220502 0.057 Uiso 1 1 calc R U . . .
C28M C 0.95943(16) 0.8260(2) 0.43709(15) 0.0457(8) Uani 1 1 d . . . . .
C7N C 0.87470(16) 0.5850(2) 0.15366(14) 0.0460(8) Uani 1 1 d . . . . .
C17O C 0.88974(15) 0.8080(2) 0.16855(15) 0.0439(8) Uani 1 1 d . . . . .
C8P C 0.82546(15) 0.5337(2) 0.12323(15) 0.0472(8) Uani 1 1 d . . . . .
C18Q C 0.89121(17) 0.9073(2) 0.09104(16) 0.0530(9) Uani 1 1 d . . . . .
H18Q H 0.883649 0.921249 0.050924 0.064 Uiso 1 1 calc R U . . .
C3R C 0.66242(15) 0.6327(2) 0.10223(16) 0.0512(9) Uani 1 1 d . . . . .
C19S C 0.91723(16) 0.9712(2) 0.13283(15) 0.0486(8) Uani 1 1 d . . . . .
C21T C 0.93714(16) 1.0562(2) 0.11115(16) 0.0511(9) Uani 1 1 d . . . . .
C4U C 0.70717(16) 0.5694(2) 0.09584(16) 0.0539(9) Uani 1 1 d . . . . .
H4U H 0.695245 0.518383 0.074913 0.065 Uiso 1 1 calc R U . . .
C9V C 0.83935(17) 0.4516(2) 0.10236(17) 0.0550(9) Uani 1 1 d . . . . .
H9V H 0.807687 0.416703 0.081850 0.066 Uiso 1 1 calc R U . . .
C10W C 0.90002(18) 0.4229(2) 0.11231(17) 0.0563(10) Uani 1 1 d . . . . .
C20X C 0.87680(17) 0.8254(2) 0.10802(15) 0.0519(9) Uani 1 1 d . . . . .
H20X H 0.859302 0.783601 0.080499 0.062 Uiso 1 1 calc R U . . .
C26Y C 0.91819(17) 0.7114(2) 0.36107(16) 0.0544(9) Uani 1 1 d . . . . .
H26Y H 0.917479 0.673101 0.392267 0.065 Uiso 1 1 calc R U . . .
C27Z C 0.89883(17) 0.6824(2) 0.30340(16) 0.0552(9) Uani 1 1 d . . . . .
H27Z H 0.885853 0.625299 0.295191 0.066 Uiso 1 1 calc R U . . .
C11 C 0.93566(16) 0.5585(3) 0.16301(18) 0.0596(10) Uani 1 1 d . . . . .
H11 H 0.967621 0.593757 0.182650 0.071 Uiso 1 1 calc R U . . .
C12 C 0.94738(18) 0.4768(3) 0.14181(18) 0.0624(10) Uani 1 1 d . . . . .
H12 H 0.988253 0.457230 0.147451 0.075 Uiso 1 1 calc R U . . .
C5 C 0.74330(16) 0.7246(2) 0.15880(17) 0.0594(10) Uani 1 1 d . . . . .
H5 H 0.755770 0.775599 0.179608 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9157(2) 0.3360(3) 0.09046(19) 0.0599(10) Uani 1 1 d . . . . .
C6 C 0.68221(18) 0.7091(2) 0.13394(18) 0.0653(11) Uani 1 1 d . . . . .
H6 H 0.652678 0.750868 0.138256 0.078 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
Co01 O003 2.259(2) 3_445 ?
Co01 O003 2.259(2) 7_665 ?
Co01 O004 2.052(2) 5_665 ?
Co01 O004 2.052(2) . ?
Co01 O005 2.013(2) 4_645 ?
Co01 O005 2.013(2) 8_465 ?
Co02 O003 2.086(2) 3_445 ?
Co02 O006 1.992(3) . ?
Co02 O007 2.003(3) 8_465 ?
Co02 O00A 2.009(3) 3_455 ?
Co02 O00C 2.342(3) 3_445 ?
O003 C21T 1.269(4) . ?
O004 C14K 1.225(4) . ?
O005 C28M 1.228(4) . ?
O006 C14K 1.240(4) . ?
O007 C28M 1.232(4) . ?
N1 N2 1.381(4) . ?
N1 C1F 1.394(4) . ?
N1 C7N 1.367(4) . ?
N2 C24E 1.393(4) . ?
N2 C17O 1.387(4) . ?
O00A C13 1.218(5) . ?
C22B H22B 0.9300 . ?
C22B C23D 1.390(5) . ?
C22B C25I 1.380(4) . ?
O00C C21T 1.225(4) . ?
C23D C28M 1.517(5) . ?
C23D C26Y 1.389(4) . ?
C24E C25I 1.399(4) . ?
C24E C27Z 1.381(5) . ?
C1F C2H 1.390(4) . ?
C1F C5 1.384(5) . ?
C15G C25I 1.450(4) . ?
C15G C16L 1.393(4) . ?
C15G C17O 1.404(4) . ?
C2H C8P 1.461(5) . ?
C2H C4U 1.365(5) . ?
O00J C13 1.202(5) . ?
C14K C3R 1.495(5) . ?
C16L H16L 0.9300 . ?
C16L C19S 1.386(5) . ?
C7N C8P 1.408(5) . ?
C7N C11 1.373(5) . ?
C17O C20X 1.392(5) . ?
C8P C9V 1.402(5) . ?
C18Q H18Q 0.9300 . ?
C18Q C19S 1.414(5) . ?
C18Q C20X 1.372(5) . ?
C3R C4U 1.408(5) . ?
C3R C6 1.405(5) . ?
C19S C21T 1.492(5) . ?
C4U H4U 0.9300 . ?
C9V H9V 0.9300 . ?
C9V C10W 1.378(5) . ?
C10W C12 1.396(5) . ?
C10W C13 1.488(5) . ?
C20X H20X 0.9300 . ?
C26Y H26Y 0.9300 . ?
C26Y C27Z 1.385(5) . ?
C27Z H27Z 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9300 . ?

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
O003 Co01 O003 180.00(11) 7_665 3_445 ?
O004 Co01 O003 93.12(9) . 3_445 ?
O004 Co01 O003 86.88(9) 5_665 3_445 ?
O004 Co01 O003 86.88(9) . 7_665 ?
O004 Co01 O003 93.12(9) 5_665 7_665 ?
O004 Co01 O004 180.00(14) 5_665 . ?
O005 Co01 O003 91.27(9) 8_465 7_665 ?
O005 Co01 O003 88.73(9) 8_465 3_445 ?
O005 Co01 O003 91.27(9) 4_645 3_445 ?
O005 Co01 O003 88.73(9) 4_645 7_665 ?
O005 Co01 O004 86.34(11) 4_645 . ?
O005 Co01 O004 93.66(11) 4_645 5_665 ?
O005 Co01 O004 93.66(11) 8_465 . ?
O005 Co01 O004 86.34(11) 8_465 5_665 ?
O005 Co01 O005 180.00(13) 8_465 4_645 ?
O003 Co02 O00C 58.09(9) 3_445 3_445 ?
O006 Co02 O003 99.71(10) . 3_445 ?
O006 Co02 O007 106.27(13) . 8_465 ?
O006 Co02 O00A 93.62(12) . 3_455 ?
O006 Co02 O00C 92.40(13) . 3_445 ?
O007 Co02 O003 98.95(10) 8_465 3_445 ?
O007 Co02 O00A 101.91(12) 8_465 3_455 ?
O007 Co02 O00C 153.10(12) 8_465 3_445 ?
O00A Co02 O003 150.96(12) 3_455 3_445 ?
O00A Co02 O00C 95.90(11) 3_455 3_445 ?
Co02 O003 Co01 105.16(10) 3 3 ?
C21T O003 Co01 131.9(2) . 3 ?
C21T O003 Co02 96.3(2) . 3 ?
C14K O004 Co01 136.7(2) . . ?
C28M O005 Co01 143.2(2) . 4_655 ?
C14K O006 Co02 132.7(2) . . ?
C28M O007 Co02 123.6(2) . 8_566 ?
N2 N1 C1F 124.2(3) . . ?
C7N N1 N2 125.2(3) . . ?
C7N N1 C1F 110.3(3) . . ?
N1 N2 C24E 124.4(3) . . ?
N1 N2 C17O 123.1(3) . . ?
C17O N2 C24E 110.0(2) . . ?
C13 O00A Co02 103.9(3) . 3_545 ?
C23D C22B H22B 119.8 . . ?
C25I C22B H22B 119.8 . . ?
C25I C22B C23D 120.4(3) . . ?
C21T O00C Co02 85.6(2) . 3 ?
C22B C23D C28M 120.0(3) . . ?
C26Y C23D C22B 119.7(3) . . ?
C26Y C23D C28M 120.3(3) . . ?
N2 C24E C25I 107.9(3) . . ?
C27Z C24E N2 128.9(3) . . ?
C27Z C24E C25I 123.2(3) . . ?
C2H C1F N1 108.6(3) . . ?
C5 C1F N1 128.3(3) . . ?
C5 C1F C2H 123.1(3) . . ?
C16L C15G C25I 134.5(3) . . ?
C16L C15G C17O 118.1(3) . . ?
C17O C15G C25I 107.4(3) . . ?
C1F C2H C8P 106.0(3) . . ?
C4U C2H C1F 119.6(3) . . ?
C4U C2H C8P 134.4(3) . . ?
C22B C25I C24E 118.0(3) . . ?
C22B C25I C15G 135.0(3) . . ?
C24E C25I C15G 106.9(3) . . ?
O004 C14K O006 126.5(3) . . ?
O004 C14K C3R 117.7(3) . . ?
O006 C14K C3R 115.7(3) . . ?
C15G C16L H16L 120.2 . . ?
C19S C16L C15G 119.6(3) . . ?
C19S C16L H16L 120.2 . . ?
O005 C28M O007 127.5(3) . . ?
O005 C28M C23D 115.6(3) . . ?
O007 C28M C23D 116.9(3) . . ?
N1 C7N C8P 107.7(3) . . ?
N1 C7N C11 129.5(3) . . ?
C11 C7N C8P 122.8(3) . . ?
N2 C17O C15G 107.6(3) . . ?
N2 C17O C20X 128.7(3) . . ?
C20X C17O C15G 123.7(3) . . ?
C7N C8P C2H 107.4(3) . . ?
C9V C8P C2H 134.2(3) . . ?
C9V C8P C7N 118.4(3) . . ?
C19S C18Q H18Q 119.1 . . ?
C20X C18Q H18Q 119.1 . . ?
C20X C18Q C19S 121.8(3) . . ?
C4U C3R C14K 121.3(3) . . ?
C6 C3R C14K 120.1(3) . . ?
C6 C3R C4U 118.6(3) . . ?
C16L C19S C18Q 120.1(3) . . ?
C16L C19S C21T 120.8(3) . . ?
C18Q C19S C21T 119.0(3) . . ?
O003 C21T C19S 119.7(3) . . ?
O00C C21T O003 120.1(3) . . ?
O00C C21T C19S 120.3(3) . . ?
C2H C4U C3R 119.6(3) . . ?
C2H C4U H4U 120.2 . . ?
C3R C4U H4U 120.2 . . ?
C8P C9V H9V 120.1 . . ?
C10W C9V C8P 119.8(3) . . ?
C10W C9V H9V 120.1 . . ?
C9V C10W C12 119.6(3) . . ?
C9V C10W C13 120.6(3) . . ?
C12 C10W C13 119.7(3) . . ?
C17O C20X H20X 121.7 . . ?
C18Q C20X C17O 116.5(3) . . ?
C18Q C20X H20X 121.7 . . ?
C23D C26Y H26Y 119.2 . . ?
C27Z C26Y C23D 121.6(3) . . ?
C27Z C26Y H26Y 119.2 . . ?
C24E C27Z C26Y 117.1(3) . . ?
C24E C27Z H27Z 121.5 . . ?
C26Y C27Z H27Z 121.5 . . ?
C7N C11 H11 121.5 . . ?
C7N C11 C12 116.9(3) . . ?
C12 C11 H11 121.5 . . ?
C10W C12 H12 118.8 . . ?
C11 C12 C10W 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C1F C5 H5 121.8 . . ?
C6 C5 C1F 116.4(3) . . ?
C6 C5 H5 121.8 . . ?
O00A C13 C10W 118.3(4) . . ?
O00J C13 O00A 120.6(4) . . ?
O00J C13 C10W 120.7(4) . . ?
C3R C6 H6 118.7 . . ?
C5 C6 C3R 122.7(3) . . ?
C5 C6 H6 118.7 . . ?

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
Co01 O003 C21T O00C 116.3(4) 3 . . . ?
Co01 O003 C21T C19S -64.1(4) 3 . . . ?
Co01 O004 C14K O006 -0.8(7) . . . . ?
Co01 O004 C14K C3R -178.1(2) . . . . ?
Co01 O005 C28M O007 -23.8(7) 4_655 . . . ?
Co01 O005 C28M C23D 155.6(3) 4_655 . . . ?
Co02 O003 C21T O00C -0.6(4) 3 . . . ?
Co02 O003 C21T C19S 179.0(3) 3 . . . ?
Co02 O006 C14K O004 3.4(7) . . . . ?
Co02 O006 C14K C3R -179.2(3) . . . . ?
Co02 O007 C28M O005 4.2(6) 8_566 . . . ?
Co02 O007 C28M C23D -175.2(2) 8_566 . . . ?
Co02 O00A C13 O00J 7.5(5) 3_545 . . . ?
Co02 O00A C13 C10W -179.6(3) 3_545 . . . ?
Co02 O00C C21T O003 0.6(4) 3 . . . ?
Co02 O00C C21T C19S -179.0(3) 3 . . . ?
O004 C14K C3R C4U -3.2(6) . . . . ?
O004 C14K C3R C6 177.2(4) . . . . ?
O006 C14K C3R C4U 179.2(4) . . . . ?
O006 C14K C3R C6 -0.4(6) . . . . ?
N1 N2 C24E C25I -165.6(3) . . . . ?
N1 N2 C24E C27Z 15.8(5) . . . . ?
N1 N2 C17O C15G 166.6(3) . . . . ?
N1 N2 C17O C20X -14.9(5) . . . . ?
N1 C1F C2H C8P 1.8(4) . . . . ?
N1 C1F C2H C4U -178.2(3) . . . . ?
N1 C1F C5 C6 178.3(4) . . . . ?
N1 C7N C8P C2H 1.7(4) . . . . ?
N1 C7N C8P C9V -178.8(3) . . . . ?
N1 C7N C11 C12 178.6(4) . . . . ?
N2 N1 C1F C2H 173.6(3) . . . . ?
N2 N1 C1F C5 -5.1(6) . . . . ?
N2 N1 C7N C8P -174.9(3) . . . . ?
N2 N1 C7N C11 5.3(6) . . . . ?
N2 C24E C25I C22B -179.1(3) . . . . ?
N2 C24E C25I C15G 1.0(4) . . . . ?
N2 C24E C27Z C26Y 179.2(3) . . . . ?
N2 C17O C20X C18Q -175.8(3) . . . . ?
C22B C23D C28M O005 -9.2(5) . . . . ?
C22B C23D C28M O007 170.3(3) . . . . ?
C22B C23D C26Y C27Z 1.2(6) . . . . ?
C23D C22B C25I C24E 0.4(5) . . . . ?
C23D C22B C25I C15G -179.8(4) . . . . ?
C23D C26Y C27Z C24E -1.2(6) . . . . ?
C24E N2 C17O C15G 3.5(4) . . . . ?
C24E N2 C17O C20X -178.0(3) . . . . ?
C1F N1 N2 C24E 93.8(4) . . . . ?
C1F N1 N2 C17O -66.9(4) . . . . ?
C1F N1 C7N C8P -0.7(4) . . . . ?
C1F N1 C7N C11 179.6(4) . . . . ?
C1F C2H C8P C7N -2.2(4) . . . . ?
C1F C2H C8P C9V 178.5(4) . . . . ?
C1F C2H C4U C3R -0.6(6) . . . . ?
C1F C5 C6 C3R -0.1(6) . . . . ?
C15G C16L C19S C18Q 2.9(5) . . . . ?
C15G C16L C19S C21T -173.5(3) . . . . ?
C15G C17O C20X C18Q 2.5(5) . . . . ?
C2H C1F C5 C6 -0.2(6) . . . . ?
C2H C8P C9V C10W 179.7(4) . . . . ?
C25I C22B C23D C28M -179.4(3) . . . . ?
C25I C22B C23D C26Y -0.8(5) . . . . ?
C25I C24E C27Z C26Y 0.8(5) . . . . ?
C25I C15G C16L C19S 178.5(3) . . . . ?
C25I C15G C17O N2 -2.7(4) . . . . ?
C25I C15G C17O C20X 178.6(3) . . . . ?
C14K C3R C4U C2H -179.4(3) . . . . ?
C14K C3R C6 C5 179.8(4) . . . . ?
C16L C15G C25I C22B 1.5(7) . . . . ?
C16L C15G C25I C24E -178.6(4) . . . . ?
C16L C15G C17O N2 177.0(3) . . . . ?
C16L C15G C17O C20X -1.7(5) . . . . ?
C16L C19S C21T O003 165.1(3) . . . . ?
C16L C19S C21T O00C -15.3(5) . . . . ?
C28M C23D C26Y C27Z 179.9(3) . . . . ?
C7N N1 N2 C24E -92.8(4) . . . . ?
C7N N1 N2 C17O 106.6(4) . . . . ?
C7N N1 C1F C2H -0.7(4) . . . . ?
C7N N1 C1F C5 -179.4(4) . . . . ?
C7N C8P C9V C10W 0.5(5) . . . . ?
C7N C11 C12 C10W -0.1(6) . . . . ?
C17O N2 C24E C25I -2.8(4) . . . . ?
C17O N2 C24E C27Z 178.6(4) . . . . ?
C17O C15G C25I C22B -178.8(4) . . . . ?
C17O C15G C25I C24E 1.0(4) . . . . ?
C17O C15G C16L C19S -1.1(5) . . . . ?
C8P C2H C4U C3R 179.5(4) . . . . ?
C8P C7N C11 C12 -1.1(6) . . . . ?
C8P C9V C10W C12 -1.6(6) . . . . ?
C8P C9V C10W C13 -179.9(4) . . . . ?
C18Q C19S C21T O003 -11.4(5) . . . . ?
C18Q C19S C21T O00C 168.2(4) . . . . ?
C19S C18Q C20X C17O -0.7(5) . . . . ?
C4U C2H C8P C7N 177.8(4) . . . . ?
C4U C2H C8P C9V -1.5(8) . . . . ?
C4U C3R C6 C5 0.1(6) . . . . ?
C9V C10W C12 C11 1.5(6) . . . . ?
C9V C10W C13 O00A 179.9(4) . . . . ?
C9V C10W C13 O00J -7.3(6) . . . . ?
C20X C18Q C19S C16L -2.0(6) . . . . ?
C20X C18Q C19S C21T 174.4(3) . . . . ?
C26Y C23D C28M O005 172.2(3) . . . . ?
C26Y C23D C28M O007 -8.3(5) . . . . ?
C27Z C24E C25I C22B -0.4(5) . . . . ?
C27Z C24E C25I C15G 179.7(3) . . . . ?
C11 C7N C8P C2H -178.5(3) . . . . ?
C11 C7N C8P C9V 0.9(5) . . . . ?
C12 C10W C13 O00A 1.6(6) . . . . ?
C12 C10W C13 O00J 174.4(4) . . . . ?
C5 C1F C2H C8P -179.5(4) . . . . ?
C5 C1F C2H C4U 0.6(6) . . . . ?
C13 C10W C12 C11 179.8(4) . . . . ?
C6 C3R C4U C2H 0.2(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 631 electrons were 
found in a volume of 3795Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H7NO] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.039 -0.854 -0.265 3795.4 630.7 '16 DMF'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2410417'
loop_
_audit_author_name
_audit_author_address
'dan zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H24 Mn3 N4 O16, 6[C3H7NO]'
_chemical_formula_sum            'C74 H66 Mn3 N10 O22'
_chemical_formula_weight         1612.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.3652(9)
_cell_length_b                   15.6738(6)
_cell_length_c                   22.9732(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.797(2)
_cell_angle_gamma                90
_cell_volume                     7602.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      47.798
_cell_measurement_theta_min      3.626
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8314.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58252
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5282
_reflns_number_total             8676
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.033
_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)+(0.0722P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00K(H00K), C00O(H00O), C00P(H00P), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C013(H013), C014(H014)
;
_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
Mn01 Mn 1.000000 1.000000 0.500000 0.04817(15) Uani 1 2 d S . P . .
Mn02 Mn 0.46241(2) 0.69948(2) 0.06580(2) 0.05762(14) Uani 1 1 d . . . . .
O003 O 0.93574(8) 1.06276(10) 0.05823(7) 0.0560(4) Uani 1 1 d . . . . .
O004 O 0.97947(9) 0.89516(11) 0.44416(8) 0.0689(5) Uani 1 1 d . . . . .
O005 O 0.94248(10) 1.11783(11) 0.14680(8) 0.0777(6) Uani 1 1 d . . . . .
O006 O 0.58329(8) 0.55545(11) 0.04868(8) 0.0703(5) Uani 1 1 d . . . . .
O007 O 0.94506(10) 0.77365(12) 0.47623(8) 0.0797(6) Uani 1 1 d . . . . .
O008 O 0.88242(9) 0.29252(11) 0.07942(9) 0.0789(6) Uani 1 1 d . . . . .
N009 N 0.88346(9) 0.73284(12) 0.19991(9) 0.0581(5) Uani 1 1 d . . . . .
N00A N 0.85116(9) 0.66442(12) 0.17368(9) 0.0598(5) Uani 1 1 d . . . . .
O00B O 0.55864(9) 0.68013(12) 0.08475(10) 0.0842(6) Uani 1 1 d . . . . .
O00C O 0.98161(9) 0.32368(12) 0.10843(9) 0.0776(6) Uani 1 1 d . . . . .
C00D C 0.92492(11) 0.95234(15) 0.19459(11) 0.0567(6) Uani 1 1 d . . . . .
H00D H 0.939763 0.995420 0.222399 0.068 Uiso 1 1 calc R U . . .
C00E C 0.91860(11) 0.82877(14) 0.27104(11) 0.0525(6) Uani 1 1 d . . . . .
C00F C 0.89832(11) 0.74408(14) 0.26022(11) 0.0545(6) Uani 1 1 d . . . . .
C00G C 0.93730(11) 0.85413(14) 0.32890(10) 0.0545(6) Uani 1 1 d . . . . .
H00G H 0.951217 0.910948 0.337476 0.065 Uiso 1 1 calc R U . . .
C00H C 0.77130(11) 0.58776(14) 0.12331(11) 0.0543(6) Uani 1 1 d . . . . .
C00I C 0.93558(11) 0.79616(14) 0.37416(11) 0.0556(6) Uani 1 1 d . . . . .
C00J C 0.91290(11) 0.87057(14) 0.21377(11) 0.0530(6) Uani 1 1 d . . . . .
C00K C 0.70905(11) 0.57324(15) 0.09832(11) 0.0573(6) Uani 1 1 d . . . . .
H00K H 0.697467 0.521370 0.078110 0.069 Uiso 1 1 calc R U . . .
C00L C 0.87842(11) 0.58929(14) 0.15789(11) 0.0537(6) Uani 1 1 d . . . . .
C00M C 0.82953(11) 0.53865(14) 0.12799(11) 0.0542(6) Uani 1 1 d . . . . .
C00N C 0.91523(12) 0.97087(16) 0.13493(11) 0.0583(6) Uani 1 1 d . . . . .
C00O C 0.89072(12) 0.90747(16) 0.09444(12) 0.0619(6) Uani 1 1 d . . . . .
H00O H 0.882920 0.921372 0.053722 0.074 Uiso 1 1 calc R U . . .
C00P C 0.89613(12) 0.68462(14) 0.30477(11) 0.0601(6) Uani 1 1 d . . . . .
H00P H 0.882590 0.627614 0.296316 0.072 Uiso 1 1 calc R U . . .
C00Q C 0.78660(11) 0.66452(15) 0.15322(11) 0.0569(6) Uani 1 1 d . . . . .
C00R C 0.95458(12) 0.82379(16) 0.43649(11) 0.0592(6) Uani 1 1 d . . . . .
C00S C 0.93219(12) 1.05493(15) 0.11213(12) 0.0596(6) Uani 1 1 d . . . . .
C00T C 0.90715(12) 0.43023(15) 0.12057(12) 0.0609(6) Uani 1 1 d . . . . .
C00U C 0.66395(12) 0.63499(15) 0.10308(12) 0.0608(6) Uani 1 1 d . . . . .
C00V C 0.91455(12) 0.71228(14) 0.36179(12) 0.0623(6) Uani 1 1 d . . . . .
H00V H 0.912973 0.673716 0.393432 0.075 Uiso 1 1 calc R U . . .
C00W C 0.84464(12) 0.45813(15) 0.10896(11) 0.0592(6) Uani 1 1 d . . . . .
H00W H 0.812701 0.422576 0.088291 0.071 Uiso 1 1 calc R U . . .
C00X C 0.87769(12) 0.82662(16) 0.11140(11) 0.0619(6) Uani 1 1 d . . . . .
H00X H 0.860978 0.784499 0.083566 0.074 Uiso 1 1 calc R U . . .
C00Y C 0.59683(12) 0.62168(15) 0.07659(12) 0.0604(6) Uani 1 1 d . . . . .
C00Z C 0.95438(13) 0.48373(16) 0.14958(12) 0.0653(7) Uani 1 1 d . . . . .
H00Z H 0.997052 0.464503 0.155957 0.078 Uiso 1 1 calc R U . . .
C010 C 0.92572(13) 0.34388(16) 0.10153(12) 0.0619(6) Uani 1 1 d . . . . .
C011 C 0.94032(12) 0.56422(16) 0.16926(12) 0.0649(7) Uani 1 1 d . . . . .
H011 H 0.972201 0.600120 0.189640 0.078 Uiso 1 1 calc R U . . .
C012 C 0.89008(11) 0.80905(14) 0.17131(11) 0.0554(6) Uani 1 1 d . . . . .
C013 C 0.74252(12) 0.72815(16) 0.15844(12) 0.0682(7) Uani 1 1 d . . . . .
H013 H 0.754089 0.780206 0.178407 0.082 Uiso 1 1 calc R U . . .
C014 C 0.68174(12) 0.71167(16) 0.13329(12) 0.0675(7) Uani 1 1 d . . . . .
H014 H 0.650138 0.753420 0.136212 0.081 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
Mn01 O003 2.2812(16) 6_576 ?
Mn01 O003 2.2812(16) 2_755 ?
Mn01 O004 2.0895(16) . ?
Mn01 O004 2.0895(16) 5_776 ?
Mn01 O006 2.1362(16) 8_566 ?
Mn01 O006 2.1362(16) 4_655 ?
Mn02 O003 2.2174(16) 3_445 ?
Mn02 O005 2.3504(19) 3_445 ?
Mn02 O007 2.0773(19) 8_465 ?
Mn02 O008 2.3041(18) 3_455 ?
Mn02 O00B 2.0580(18) . ?
Mn02 O00C 2.1897(18) 3_455 ?
Mn02 C00S 2.625(3) 3_445 ?
Mn02 C010 2.570(3) 3_455 ?
O003 C00S 1.258(3) . ?
O004 C00R 1.240(3) . ?
O005 C00S 1.265(3) . ?
O006 C00Y 1.231(3) . ?
O007 C00R 1.245(3) . ?
O008 C010 1.272(3) . ?
N009 N00A 1.364(3) . ?
N009 C00F 1.385(3) . ?
N009 C012 1.381(3) . ?
N00A C00L 1.386(3) . ?
N00A C00Q 1.388(3) . ?
O00B C00Y 1.260(3) . ?
O00C C010 1.222(3) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.392(3) . ?
C00D C00N 1.385(3) . ?
C00E C00F 1.407(3) . ?
C00E C00G 1.386(3) . ?
C00E C00J 1.458(3) . ?
C00F C00P 1.390(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.385(3) . ?
C00H C00K 1.385(3) . ?
C00H C00M 1.453(3) . ?
C00H C00Q 1.399(3) . ?
C00I C00R 1.492(3) . ?
C00I C00V 1.404(3) . ?
C00J C012 1.405(3) . ?
C00K H00K 0.9500 . ?
C00K C00U 1.382(3) . ?
C00L C00M 1.405(3) . ?
C00L C011 1.366(3) . ?
C00M C00W 1.390(3) . ?
C00N C00O 1.406(3) . ?
C00N C00S 1.483(4) . ?
C00O H00O 0.9500 . ?
C00O C00X 1.367(4) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.379(4) . ?
C00Q C013 1.389(3) . ?
C00T C00W 1.392(3) . ?
C00T C00Z 1.400(3) . ?
C00T C010 1.495(3) . ?
C00U C00Y 1.484(3) . ?
C00U C014 1.411(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C012 1.389(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.388(3) . ?
C011 H011 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.363(3) . ?
C014 H014 0.9500 . ?

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
O003 Mn01 O003 180.0 6_576 2_755 ?
O004 Mn01 O003 86.12(6) 5_776 2_755 ?
O004 Mn01 O003 86.11(6) . 6_576 ?
O004 Mn01 O003 93.89(6) . 2_755 ?
O004 Mn01 O003 93.88(6) 5_776 6_576 ?
O004 Mn01 O004 180.00(8) . 5_776 ?
O004 Mn01 O006 85.34(8) 5_776 8_566 ?
O004 Mn01 O006 85.34(8) . 4_655 ?
O004 Mn01 O006 94.66(8) . 8_566 ?
O004 Mn01 O006 94.66(8) 5_776 4_655 ?
O006 Mn01 O003 92.60(6) 4_655 2_755 ?
O006 Mn01 O003 92.60(6) 8_566 6_576 ?
O006 Mn01 O003 87.40(6) 4_655 6_576 ?
O006 Mn01 O003 87.40(6) 8_566 2_755 ?
O006 Mn01 O006 180.0 8_566 4_655 ?
O003 Mn02 O005 57.35(6) 3_445 3_445 ?
O003 Mn02 O008 115.80(7) 3_445 3_455 ?
O003 Mn02 C00S 28.56(7) 3_445 3_445 ?
O003 Mn02 C010 142.07(8) 3_445 3_455 ?
O005 Mn02 C00S 28.79(7) 3_445 3_445 ?
O005 Mn02 C010 97.22(8) 3_445 3_455 ?
O007 Mn02 O003 96.52(7) 8_465 3_445 ?
O007 Mn02 O005 150.24(8) 8_465 3_445 ?
O007 Mn02 O008 88.99(8) 8_465 3_455 ?
O007 Mn02 O00C 104.81(8) 8_465 3_455 ?
O007 Mn02 C00S 123.97(8) 8_465 3_445 ?
O007 Mn02 C010 96.93(8) 8_465 3_455 ?
O008 Mn02 O005 90.52(8) 3_455 3_445 ?
O008 Mn02 C00S 104.93(8) 3_455 3_445 ?
O008 Mn02 C010 29.61(7) 3_455 3_455 ?
O00B Mn02 O003 96.35(7) . 3_445 ?
O00B Mn02 O005 92.77(9) . 3_445 ?
O00B Mn02 O007 105.10(9) . 8_465 ?
O00B Mn02 O008 143.36(7) . 3_455 ?
O00B Mn02 O00C 85.62(7) . 3_455 ?
O00B Mn02 C00S 94.98(8) . 3_445 ?
O00B Mn02 C010 113.94(8) . 3_455 ?
O00C Mn02 O003 157.31(8) 3_455 3_445 ?
O00C Mn02 O005 100.03(7) 3_455 3_445 ?
O00C Mn02 O008 57.90(7) 3_455 3_455 ?
O00C Mn02 C00S 128.81(9) 3_455 3_445 ?
O00C Mn02 C010 28.33(7) 3_455 3_455 ?
C010 Mn02 C00S 121.64(9) 3_455 3_445 ?
Mn02 O003 Mn01 106.99(7) 3 2_755 ?
C00S O003 Mn01 131.86(15) . 2_755 ?
C00S O003 Mn02 94.04(14) . 3 ?
C00R O004 Mn01 147.38(18) . . ?
C00S O005 Mn02 87.76(16) . 3 ?
C00Y O006 Mn01 136.58(16) . 4_645 ?
C00R O007 Mn02 125.04(16) . 8_566 ?
C010 O008 Mn02 86.87(15) . 3_545 ?
N00A N009 C00F 124.4(2) . . ?
N00A N009 C012 123.5(2) . . ?
C012 N009 C00F 109.96(18) . . ?
N009 N00A C00L 125.4(2) . . ?
N009 N00A C00Q 123.92(19) . . ?
C00L N00A C00Q 110.36(18) . . ?
C00Y O00B Mn02 136.43(17) . . ?
C010 O00C Mn02 93.42(16) . 3_545 ?
C00J C00D H00D 120.0 . . ?
C00N C00D H00D 120.0 . . ?
C00N C00D C00J 120.0(2) . . ?
C00F C00E C00J 106.5(2) . . ?
C00G C00E C00F 118.4(2) . . ?
C00G C00E C00J 135.1(2) . . ?
N009 C00F C00E 108.3(2) . . ?
N009 C00F C00P 128.5(2) . . ?
C00P C00F C00E 123.1(2) . . ?
C00E C00G H00G 120.2 . . ?
C00I C00G C00E 119.6(2) . . ?
C00I C00G H00G 120.2 . . ?
C00K C00H C00M 134.5(2) . . ?
C00K C00H C00Q 118.9(2) . . ?
C00Q C00H C00M 106.63(19) . . ?
C00G C00I C00R 119.7(2) . . ?
C00G C00I C00V 120.4(2) . . ?
C00V C00I C00R 119.9(2) . . ?
C00D C00J C00E 134.9(2) . . ?
C00D C00J C012 118.3(2) . . ?
C012 C00J C00E 106.9(2) . . ?
C00H C00K H00K 120.4 . . ?
C00U C00K C00H 119.3(2) . . ?
C00U C00K H00K 120.4 . . ?
N00A C00L C00M 107.3(2) . . ?
C011 C00L N00A 128.9(2) . . ?
C011 C00L C00M 123.8(2) . . ?
C00L C00M C00H 107.52(19) . . ?
C00W C00M C00H 134.1(2) . . ?
C00W C00M C00L 118.4(2) . . ?
C00D C00N C00O 119.4(2) . . ?
C00D C00N C00S 121.9(2) . . ?
C00O C00N C00S 118.7(2) . . ?
C00N C00O H00O 118.7 . . ?
C00X C00O C00N 122.5(2) . . ?
C00X C00O H00O 118.7 . . ?
C00F C00P H00P 121.6 . . ?
C00V C00P C00F 116.8(2) . . ?
C00V C00P H00P 121.6 . . ?
N00A C00Q C00H 108.11(19) . . ?
N00A C00Q C013 128.6(2) . . ?
C013 C00Q C00H 123.3(2) . . ?
O004 C00R O007 125.5(2) . . ?
O004 C00R C00I 116.5(2) . . ?
O007 C00R C00I 118.0(2) . . ?
O003 C00S Mn02 57.40(12) . 3 ?
O003 C00S O005 120.8(2) . . ?
O003 C00S C00N 119.3(2) . . ?
O005 C00S Mn02 63.45(13) . 3 ?
O005 C00S C00N 119.9(2) . . ?
C00N C00S Mn02 176.66(19) . 3 ?
C00W C00T C00Z 120.3(2) . . ?
C00W C00T C010 121.2(2) . . ?
C00Z C00T C010 118.5(2) . . ?
C00K C00U C00Y 120.7(2) . . ?
C00K C00U C014 119.8(2) . . ?
C014 C00U C00Y 119.5(2) . . ?
C00I C00V H00V 119.2 . . ?
C00P C00V C00I 121.5(2) . . ?
C00P C00V H00V 119.2 . . ?
C00M C00W C00T 119.2(2) . . ?
C00M C00W H00W 120.4 . . ?
C00T C00W H00W 120.4 . . ?
C00O C00X H00X 121.6 . . ?
C00O C00X C012 116.8(2) . . ?
C012 C00X H00X 121.6 . . ?
O006 C00Y O00B 125.8(2) . . ?
O006 C00Y C00U 117.9(2) . . ?
O00B C00Y C00U 116.4(2) . . ?
C00T C00Z H00Z 119.2 . . ?
C011 C00Z C00T 121.5(2) . . ?
C011 C00Z H00Z 119.2 . . ?
O008 C010 Mn02 63.51(13) . 3_545 ?
O008 C010 C00T 118.7(2) . . ?
O00C C010 Mn02 58.25(13) . 3_545 ?
O00C C010 O008 121.6(2) . . ?
O00C C010 C00T 119.6(2) . . ?
C00T C010 Mn02 176.8(2) . 3_545 ?
C00L C011 C00Z 116.8(2) . . ?
C00L C011 H011 121.6 . . ?
C00Z C011 H011 121.6 . . ?
N009 C012 C00J 108.3(2) . . ?
N009 C012 C00X 128.7(2) . . ?
C00X C012 C00J 123.0(2) . . ?
C00Q C013 H013 121.9 . . ?
C014 C013 C00Q 116.2(2) . . ?
C014 C013 H013 121.9 . . ?
C00U C014 H014 118.7 . . ?
C013 C014 C00U 122.5(2) . . ?
C013 C014 H014 118.7 . . ?

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
Mn01 O003 C00S Mn02 117.18(18) 2_755 . . 3 ?
Mn01 O003 C00S O005 118.0(2) 2_755 . . . ?
Mn01 O003 C00S C00N -62.4(3) 2_755 . . . ?
Mn01 O004 C00R O007 -24.4(5) . . . . ?
Mn01 O004 C00R C00I 156.5(2) . . . . ?
Mn01 O006 C00Y O00B 1.3(5) 4_645 . . . ?
Mn01 O006 C00Y C00U -178.45(18) 4_645 . . . ?
Mn02 O003 C00S O005 0.9(3) 3 . . . ?
Mn02 O003 C00S C00N -179.6(2) 3 . . . ?
Mn02 O005 C00S O003 -0.8(2) 3 . . . ?
Mn02 O005 C00S C00N 179.6(2) 3 . . . ?
Mn02 O007 C00R O004 4.8(4) 8_566 . . . ?
Mn02 O007 C00R C00I -176.13(17) 8_566 . . . ?
Mn02 O008 C010 O00C -4.0(3) 3_545 . . . ?
Mn02 O008 C010 C00T 177.3(2) 3_545 . . . ?
Mn02 O00B C00Y O006 4.7(5) . . . . ?
Mn02 O00B C00Y C00U -175.5(2) . . . . ?
Mn02 O00C C010 O008 4.2(3) 3_545 . . . ?
Mn02 O00C C010 C00T -177.1(2) 3_545 . . . ?
N009 N00A C00L C00M -175.2(2) . . . . ?
N009 N00A C00L C011 6.5(4) . . . . ?
N009 N00A C00Q C00H 173.4(2) . . . . ?
N009 N00A C00Q C013 -4.9(4) . . . . ?
N009 C00F C00P C00V 179.0(2) . . . . ?
N00A N009 C00F C00E -167.1(2) . . . . ?
N00A N009 C00F C00P 14.3(4) . . . . ?
N00A N009 C012 C00J 166.9(2) . . . . ?
N00A N009 C012 C00X -13.4(4) . . . . ?
N00A C00L C00M C00H 2.9(3) . . . . ?
N00A C00L C00M C00W -178.1(2) . . . . ?
N00A C00L C011 C00Z 178.1(3) . . . . ?
N00A C00Q C013 C014 179.1(3) . . . . ?
C00D C00J C012 N009 178.2(2) . . . . ?
C00D C00J C012 C00X -1.5(4) . . . . ?
C00D C00N C00O C00X -2.1(4) . . . . ?
C00D C00N C00S O003 164.5(2) . . . . ?
C00D C00N C00S O005 -16.0(4) . . . . ?
C00E C00F C00P C00V 0.6(4) . . . . ?
C00E C00G C00I C00R -178.9(2) . . . . ?
C00E C00G C00I C00V -0.5(4) . . . . ?
C00E C00J C012 N009 -1.5(3) . . . . ?
C00E C00J C012 C00X 178.8(2) . . . . ?
C00F N009 N00A C00L -90.1(3) . . . . ?
C00F N009 N00A C00Q 97.3(3) . . . . ?
C00F N009 C012 C00J 3.0(3) . . . . ?
C00F N009 C012 C00X -177.3(2) . . . . ?
C00F C00E C00G C00I 0.0(4) . . . . ?
C00F C00E C00J C00D 179.8(3) . . . . ?
C00F C00E C00J C012 -0.5(3) . . . . ?
C00F C00P C00V C00I -1.1(4) . . . . ?
C00G C00E C00F N009 -178.7(2) . . . . ?
C00G C00E C00F C00P 0.0(4) . . . . ?
C00G C00E C00J C00D 1.1(5) . . . . ?
C00G C00E C00J C012 -179.2(3) . . . . ?
C00G C00I C00R O004 -9.7(4) . . . . ?
C00G C00I C00R O007 171.2(2) . . . . ?
C00G C00I C00V C00P 1.1(4) . . . . ?
C00H C00K C00U C00Y 179.7(2) . . . . ?
C00H C00K C00U C014 -0.1(4) . . . . ?
C00H C00M C00W C00T 179.2(3) . . . . ?
C00H C00Q C013 C014 1.1(4) . . . . ?
C00J C00D C00N C00O 2.7(4) . . . . ?
C00J C00D C00N C00S -175.0(2) . . . . ?
C00J C00E C00F N009 2.3(3) . . . . ?
C00J C00E C00F C00P -179.0(2) . . . . ?
C00J C00E C00G C00I 178.6(3) . . . . ?
C00K C00H C00M C00L 178.7(3) . . . . ?
C00K C00H C00M C00W 0.0(5) . . . . ?
C00K C00H C00Q N00A -179.5(2) . . . . ?
C00K C00H C00Q C013 -1.1(4) . . . . ?
C00K C00U C00Y O006 -2.5(4) . . . . ?
C00K C00U C00Y O00B 177.8(3) . . . . ?
C00K C00U C014 C013 0.1(5) . . . . ?
C00L N00A C00Q C00H -0.1(3) . . . . ?
C00L N00A C00Q C013 -178.4(3) . . . . ?
C00L C00M C00W C00T 0.6(4) . . . . ?
C00M C00H C00K C00U 178.7(3) . . . . ?
C00M C00H C00Q N00A 1.9(3) . . . . ?
C00M C00H C00Q C013 -179.7(3) . . . . ?
C00M C00L C011 C00Z 0.0(4) . . . . ?
C00N C00D C00J C00E 178.6(3) . . . . ?
C00N C00D C00J C012 -1.0(4) . . . . ?
C00N C00O C00X C012 -0.3(4) . . . . ?
C00O C00N C00S O003 -13.3(4) . . . . ?
C00O C00N C00S O005 166.3(2) . . . . ?
C00O C00X C012 N009 -177.6(2) . . . . ?
C00O C00X C012 C00J 2.1(4) . . . . ?
C00Q N00A C00L C00M -1.8(3) . . . . ?
C00Q N00A C00L C011 179.9(3) . . . . ?
C00Q C00H C00K C00U 0.6(4) . . . . ?
C00Q C00H C00M C00L -3.0(3) . . . . ?
C00Q C00H C00M C00W 178.3(3) . . . . ?
C00Q C013 C014 C00U -0.5(4) . . . . ?
C00R C00I C00V C00P 179.5(2) . . . . ?
C00S C00N C00O C00X 175.7(2) . . . . ?
C00T C00Z C011 C00L -1.3(4) . . . . ?
C00V C00I C00R O004 172.0(2) . . . . ?
C00V C00I C00R O007 -7.2(4) . . . . ?
C00W C00T C00Z C011 2.2(4) . . . . ?
C00W C00T C010 O008 -6.8(4) . . . . ?
C00W C00T C010 O00C 174.6(3) . . . . ?
C00Y C00U C014 C013 -179.8(3) . . . . ?
C00Z C00T C00W C00M -1.8(4) . . . . ?
C00Z C00T C010 O008 174.4(3) . . . . ?
C00Z C00T C010 O00C -4.2(4) . . . . ?
C010 C00T C00W C00M 179.4(3) . . . . ?
C010 C00T C00Z C011 -179.0(3) . . . . ?
C011 C00L C00M C00H -178.7(2) . . . . ?
C011 C00L C00M C00W 0.3(4) . . . . ?
C012 N009 N00A C00L 108.3(3) . . . . ?
C012 N009 N00A C00Q -64.2(3) . . . . ?
C012 N009 C00F C00E -3.4(3) . . . . ?
C012 N009 C00F C00P 178.0(2) . . . . ?
C014 C00U C00Y O006 177.4(3) . . . . ?
C014 C00U C00Y O00B -2.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 869 electrons were 
found in a volume of 3779Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[C3H7NO] per Asymmetric Unit 
which account for 880 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.387 -0.840 -0.278 3778.6 868.9 '24 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
