# Supplementary Information (SI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_DG1
_database_code_depnum_ccdc_archive 'CCDC 2516685'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Mn N10 O7'
_chemical_formula_weight         819.69

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4180(4)
_cell_length_b                   10.4640(5)
_cell_length_c                   13.3907(6)
_cell_angle_alpha                107.4210(10)
_cell_angle_beta                 103.8680(10)
_cell_angle_gamma                94.011(2)
_cell_volume                     951.49(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             423
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33955
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4377
_reflns_number_gt                4009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.3399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4377
_refine_ls_number_parameters     279
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.000000 1.000000 0.500000 0.03335(12) Uani 1 2 d S . P . .
O1 O 0.19668(19) 0.96175(13) 0.63084(9) 0.0457(3) Uani 1 1 d . . . . .
O1W O 0.1827(2) 1.18580(14) 0.52634(10) 0.0481(3) Uani 1 1 d D . . . .
O2 O 0.1327(2) 0.73879(15) 0.59389(13) 0.0682(5) Uani 1 1 d . . . . .
N5 N 0.6554(2) 0.89499(15) 0.94392(11) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.1383(2) 0.88920(15) 0.36548(11) 0.0418(3) Uani 1 1 d . . . . .
N3 N 0.2419(2) 0.55758(15) 0.04726(12) 0.0422(3) Uani 1 1 d . . . . .
N2 N 0.2474(2) 0.68084(16) 0.06976(12) 0.0462(4) Uani 1 1 d . . . . .
N4 N 0.3177(2) 0.34970(16) -0.25770(12) 0.0473(4) Uani 1 1 d . . . . .
C18 C 0.8532(3) 0.6715(2) 0.74623(19) 0.0594(5) Uani 1 1 d . . . . .
H18 H 0.960517 0.630750 0.745450 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1910(3) 0.87957(18) 0.19438(16) 0.0499(5) Uani 1 1 d . . . . .
H3 H 0.198619 0.923241 0.144067 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3018(3) 0.56022(18) -0.12799(15) 0.0469(4) Uani 1 1 d . . . . .
H7 H 0.307906 0.653785 -0.109362 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3234(3) 0.4838(2) -0.22710(16) 0.0540(5) Uani 1 1 d . . . . .
H9 H 0.342918 0.528351 -0.275045 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8323(3) 0.7522(2) 0.84269(17) 0.0524(5) Uani 1 1 d . . . . .
H17 H 0.925386 0.766035 0.906961 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7150(3) 0.6494(2) 0.64869(17) 0.0557(5) Uani 1 1 d . . . . .
H19 H 0.730391 0.593075 0.583848 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5062(2) 0.95668(15) 0.94573(11) 0.0333(3) Uani 1 1 d . . . . .
C12 C 0.3741(2) 0.86468(16) 0.75171(12) 0.0350(3) Uani 1 1 d . . . . .
C5 C 0.2175(2) 0.74595(18) 0.17410(13) 0.0397(4) Uani 1 1 d . . . . .
C2 C 0.1697(3) 0.7605(2) 0.34562(14) 0.0476(4) Uani 1 1 d . . . . .
H2 H 0.164005 0.719646 0.397897 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3629(2) 0.94484(17) 0.85063(12) 0.0360(3) Uani 1 1 d . . . . .
H13 H 0.261443 0.991518 0.855561 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5579(3) 0.70973(19) 0.64783(15) 0.0472(4) Uani 1 1 d . . . . .
H20 H 0.467702 0.695048 0.582290 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2098(3) 0.6853(2) 0.25196(15) 0.0463(4) Uani 1 1 d . . . . .
H4 H 0.231145 0.596274 0.241450 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5307(2) 0.79464(16) 0.74596(13) 0.0359(3) Uani 1 1 d . . . . .
C11 C 0.2213(2) 0.85314(18) 0.64976(13) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.6697(2) 0.81501(17) 0.84524(13) 0.0378(3) Uani 1 1 d . . . . .
C8 C 0.2687(2) 0.35500(18) -0.08671(14) 0.0403(4) Uani 1 1 d . . . . .
H8 H 0.251936 0.307928 -0.039901 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1529(3) 0.94704(19) 0.29087(15) 0.0492(5) Uani 1 1 d . . . . .
H1 H 0.136604 1.037393 0.304598 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2923(3) 0.28804(18) -0.18773(15) 0.0439(4) Uani 1 1 d . . . . .
H10 H 0.290253 0.194727 -0.207653 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2708(2) 0.49335(17) -0.05716(12) 0.0363(3) Uani 1 1 d . . . . .
O2W O 0.0804(12) 0.4775(5) -0.4376(4) 0.134(2) Uani 0.5 1 d G . P A -1
H2WA H 0.020378 0.428231 -0.501845 0.200 Uiso 0.5 1 d G U P A -1
H2WB H 0.097349 0.556764 -0.441737 0.200 Uiso 0.5 1 d G U P A -1
H1WA H 0.249(3) 1.234(2) 0.5917(10) 0.076(8) Uiso 1 1 d D . . . .
H1WB H 0.113(4) 1.240(2) 0.503(2) 0.089(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1529(11) . ?
Mn1 O1 2.1529(11) 2_576 ?
Mn1 O1W 2.1754(14) . ?
Mn1 O1W 2.1754(14) 2_576 ?
Mn1 N1 2.3333(14) . ?
Mn1 N1 2.3333(14) 2_576 ?
O1 C11 1.252(2) . ?
O1W H1WA 0.870(8) . ?
O1W H1WB 0.875(8) . ?
O2 C11 1.242(2) . ?
N5 C14 1.321(2) . ?
N5 C16 1.370(2) . ?
N1 C1 1.335(2) . ?
N1 C2 1.341(2) . ?
N3 N2 1.229(2) . ?
N3 C6 1.433(2) . ?
N2 C5 1.437(2) . ?
N4 C10 1.326(3) . ?
N4 C9 1.333(3) . ?
C18 C17 1.366(3) . ?
C18 C19 1.398(3) . ?
C18 H18 0.9300 . ?
C3 C5 1.380(3) . ?
C3 C1 1.380(2) . ?
C3 H3 0.9300 . ?
C7 C9 1.382(2) . ?
C7 C6 1.386(2) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C17 C16 1.416(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9300 . ?
C14 C13 1.416(2) . ?
C14 C14 1.493(3) 2_677 ?
C12 C13 1.365(2) . ?
C12 C15 1.421(2) . ?
C12 C11 1.518(2) . ?
C5 C4 1.383(3) . ?
C2 C4 1.379(2) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C20 C15 1.418(2) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C15 C16 1.421(2) . ?
C8 C6 1.380(2) . ?
C8 C10 1.384(2) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 . 2_576 ?
O1 Mn1 O1W 90.16(5) . . ?
O1 Mn1 O1W 89.84(5) 2_576 . ?
O1 Mn1 O1W 89.84(5) . 2_576 ?
O1 Mn1 O1W 90.16(5) 2_576 2_576 ?
O1W Mn1 O1W 180.0 . 2_576 ?
O1 Mn1 N1 95.21(5) . . ?
O1 Mn1 N1 84.79(5) 2_576 . ?
O1W Mn1 N1 88.41(5) . . ?
O1W Mn1 N1 91.59(5) 2_576 . ?
O1 Mn1 N1 84.79(5) . 2_576 ?
O1 Mn1 N1 95.21(5) 2_576 2_576 ?
O1W Mn1 N1 91.59(5) . 2_576 ?
O1W Mn1 N1 88.41(5) 2_576 2_576 ?
N1 Mn1 N1 180.0 . 2_576 ?
C11 O1 Mn1 130.41(11) . . ?
Mn1 O1W H1WA 120.2(18) . . ?
Mn1 O1W H1WB 108(2) . . ?
H1WA O1W H1WB 105(3) . . ?
C14 N5 C16 118.00(14) . . ?
C1 N1 C2 117.14(15) . . ?
C1 N1 Mn1 117.67(12) . . ?
C2 N1 Mn1 123.83(12) . . ?
N2 N3 C6 113.34(15) . . ?
N3 N2 C5 113.70(15) . . ?
C10 N4 C9 117.42(15) . . ?
C17 C18 C19 120.77(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C5 C3 C1 118.61(17) . . ?
C5 C3 H3 120.7 . . ?
C1 C3 H3 120.7 . . ?
C9 C7 C6 118.06(17) . . ?
C9 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N4 C9 C7 123.57(18) . . ?
N4 C9 H9 118.2 . . ?
C7 C9 H9 118.2 . . ?
C18 C17 C16 120.30(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.8 . . ?
C20 C19 C18 120.55(19) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N5 C14 C13 123.02(14) . . ?
N5 C14 C14 116.98(17) . 2_677 ?
C13 C14 C14 119.99(18) . 2_677 ?
C13 C12 C15 119.21(14) . . ?
C13 C12 C11 119.68(15) . . ?
C15 C12 C11 121.11(14) . . ?
C3 C5 C4 119.12(15) . . ?
C3 C5 N2 115.28(16) . . ?
C4 C5 N2 125.59(16) . . ?
N1 C2 C4 123.62(17) . . ?
N1 C2 H2 118.2 . . ?
C4 C2 H2 118.2 . . ?
C12 C13 C14 119.76(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C19 C20 C15 120.59(18) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C2 C4 C5 118.12(17) . . ?
C2 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C20 C15 C16 118.76(16) . . ?
C20 C15 C12 124.10(16) . . ?
C16 C15 C12 117.11(14) . . ?
O2 C11 O1 126.37(16) . . ?
O2 C11 C12 117.70(16) . . ?
O1 C11 C12 115.93(15) . . ?
N5 C16 C17 118.10(16) . . ?
N5 C16 C15 122.88(15) . . ?
C17 C16 C15 119.01(16) . . ?
C6 C8 C10 118.34(16) . . ?
C6 C8 H8 120.8 . . ?
C10 C8 H8 120.8 . . ?
N1 C1 C3 123.32(17) . . ?
N1 C1 H1 118.3 . . ?
C3 C1 H1 118.3 . . ?
N4 C10 C8 123.57(16) . . ?
N4 C10 H10 118.2 . . ?
C8 C10 H10 118.2 . . ?
C8 C6 C7 119.00(15) . . ?
C8 C6 N3 116.22(15) . . ?
C7 C6 N3 124.78(15) . . ?
H2WA O2W H2WB 104.5 . . ?

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
C6 N3 N2 C5 179.67(14) . . . . ?
C10 N4 C9 C7 -0.9(3) . . . . ?
C6 C7 C9 N4 -0.6(3) . . . . ?
C19 C18 C17 C16 0.0(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C16 N5 C14 C13 -0.7(2) . . . . ?
C16 N5 C14 C14 -179.98(16) . . . 2_677 ?
C1 C3 C5 C4 -1.6(3) . . . . ?
C1 C3 C5 N2 177.11(18) . . . . ?
N3 N2 C5 C3 -169.47(17) . . . . ?
N3 N2 C5 C4 9.2(3) . . . . ?
C1 N1 C2 C4 -2.0(3) . . . . ?
Mn1 N1 C2 C4 164.35(15) . . . . ?
C15 C12 C13 C14 -0.2(2) . . . . ?
C11 C12 C13 C14 -179.43(15) . . . . ?
N5 C14 C13 C12 1.2(3) . . . . ?
C14 C14 C13 C12 -179.49(17) 2_677 . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
N1 C2 C4 C5 -0.2(3) . . . . ?
C3 C5 C4 C2 2.1(3) . . . . ?
N2 C5 C4 C2 -176.52(17) . . . . ?
C19 C20 C15 C16 -0.4(3) . . . . ?
C19 C20 C15 C12 177.89(18) . . . . ?
C13 C12 C15 C20 -179.45(16) . . . . ?
C11 C12 C15 C20 -0.3(3) . . . . ?
C13 C12 C15 C16 -1.2(2) . . . . ?
C11 C12 C15 C16 178.03(15) . . . . ?
Mn1 O1 C11 O2 0.1(3) . . . . ?
Mn1 O1 C11 C12 -179.49(11) . . . . ?
C13 C12 C11 O2 -120.5(2) . . . . ?
C15 C12 C11 O2 60.3(2) . . . . ?
C13 C12 C11 O1 59.1(2) . . . . ?
C15 C12 C11 O1 -120.11(18) . . . . ?
C14 N5 C16 C17 178.02(16) . . . . ?
C14 N5 C16 C15 -0.8(2) . . . . ?
C18 C17 C16 N5 179.98(18) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
C20 C15 C16 N5 -179.86(16) . . . . ?
C12 C15 C16 N5 1.8(2) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
C12 C15 C16 C17 -177.09(16) . . . . ?
C2 N1 C1 C3 2.5(3) . . . . ?
Mn1 N1 C1 C3 -164.71(17) . . . . ?
C5 C3 C1 N1 -0.7(3) . . . . ?
C9 N4 C10 C8 1.1(3) . . . . ?
C6 C8 C10 N4 0.3(3) . . . . ?
C10 C8 C6 C7 -1.9(2) . . . . ?
C10 C8 C6 N3 178.72(15) . . . . ?
C9 C7 C6 C8 2.0(3) . . . . ?
C9 C7 C6 N3 -178.64(18) . . . . ?
N2 N3 C6 C8 179.15(16) . . . . ?
N2 N3 C6 C7 -0.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA N4 0.870(8) 1.938(12) 2.7764(19) 161(3) 1_566 yes
O1W H1WB O2 0.875(8) 2.033(18) 2.811(2) 148(3) 2_576 yes
O1W H1WB O2W^a 0.875(8) 2.42(2) 3.122(6) 138(3) 1_566 yes
O2W^a H2WA^a O2 0.85 1.90 2.661(6) 147.6 2_565 yes
O2W^a H2WB^a O2 0.85 1.80 2.624(6) 161.9 1_554 yes
C2 H2 O2 0.93 2.64 3.473(3) 149.5 . yes
C9 H9 O2W^a 0.93 2.44 2.939(6) 113.8 . yes
C10 H10 O1 0.93 2.64 3.454(2) 146.0 1_544 yes
C9 H9 O2W^a 0.93 2.44 2.939(6) 113.8 . yes
C2 H2 O2 0.93 2.64 3.473(3) 149.5 . yes
C10 H10 O1 0.93 2.64 3.454(2) 146.0 1_544 yes
O1W H1WA N4 0.870(8) 1.938(12) 2.7764(19) 161(3) 1_566 yes
O1W H1WB O2 0.875(8) 2.033(18) 2.811(2) 148(3) 2_576 yes
O1W H1WB O2W^a 0.875(8) 2.42(2) 3.122(6) 138(3) 1_566 yes

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_DG2
_database_code_depnum_ccdc_archive 'CCDC 2516686'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H31 Co N10 O6.50'
_chemical_formula_weight         814.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4337(2)
_cell_length_b                   10.3464(3)
_cell_length_c                   13.1723(4)
_cell_angle_alpha                107.5310(10)
_cell_angle_beta                 103.4100(10)
_cell_angle_gamma                92.9590(10)
_cell_volume                     931.62(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33183
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4296
_reflns_number_gt                3861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+0.5302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4296
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.500000 1.000000 0.02727(10) Uani 1 2 d S . P . .
O1W O 1.1685(2) 0.67813(15) 1.01969(12) 0.0404(3) Uani 1 1 d . . . . .
O1 O 0.79977(19) 0.53964(14) 0.87631(10) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.8673(2) 0.76328(16) 0.90598(13) 0.0541(4) Uani 1 1 d . . . . .
N1 N 1.1237(2) 0.39346(16) 0.86661(12) 0.0345(4) Uani 1 1 d . . . . .
N5 N 0.3447(2) 0.60835(17) 0.55827(13) 0.0367(4) Uani 1 1 d . . . . .
N3 N 1.2434(2) 0.05902(17) 0.54618(13) 0.0393(4) Uani 1 1 d . . . . .
N2 N 1.2435(3) 0.18316(18) 0.56794(14) 0.0428(4) Uani 1 1 d . . . . .
N4 N 1.3183(2) -0.15252(17) 0.23528(13) 0.0422(4) Uani 1 1 d . . . . .
C15 C 0.4676(3) 0.70815(19) 0.75824(15) 0.0338(4) Uani 1 1 d . . . . .
C19 C 0.1682(3) 0.7549(3) 0.66266(19) 0.0482(5) Uani 1 1 d . . . . .
C18 C 0.1466(4) 0.8358(3) 0.7607(2) 0.0540(6) Uani 1 1 d . . . . .
H18 H 0.039289 0.877874 0.762485 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2839(4) 0.8565(2) 0.85873(19) 0.0509(6) Uani 1 1 d . . . . .
H17 H 0.268095 0.913615 0.924787 0.061 Uiso 1 1 calc R U . . .
C9 C 1.3206(3) -0.0173(2) 0.26600(17) 0.0484(5) Uani 1 1 d . . . . .
H9 H 1.336802 0.027373 0.216496 0.058 Uiso 1 1 calc R U . . .
C10 C 1.3004(3) 0.0603(2) 0.36716(17) 0.0430(5) Uani 1 1 d . . . . .
C4 C 1.1788(3) 0.3837(2) 0.69291(16) 0.0436(5) Uani 1 1 d . . . . .
H4 H 1.185183 0.427494 0.641418 0.052 Uiso 1 1 calc R U . . .
C2 C 1.2062(3) 0.1890(2) 0.75318(16) 0.0407(5) Uani 1 1 d . . . . .
H2 H 1.232438 0.099800 0.743436 0.049 Uiso 1 1 calc R U . . .
C1 C 1.1616(3) 0.2645(2) 0.84767(15) 0.0401(5) Uani 1 1 d . . . . .
H1 H 1.157671 0.223617 0.901193 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3302(3) 0.6894(2) 0.65869(15) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.4403(3) 0.7938(2) 0.85843(17) 0.0430(5) Uani 1 1 d . . . . .
H16 H 0.529667 0.807233 0.924344 0.052 Uiso 1 1 calc R U . . .
C5 C 1.1370(3) 0.4521(2) 0.79055(16) 0.0412(5) Uani 1 1 d . . . . .
H5 H 1.117256 0.543082 0.803947 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6241(3) 0.63591(19) 0.75157(14) 0.0331(4) Uani 1 1 d . . . . .
C6 C 1.2733(3) -0.00654(19) 0.43984(14) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.4935(3) 0.54421(19) 0.55534(14) 0.0329(4) Uani 1 1 d . . . . .
C11 C 0.7770(3) 0.6482(2) 0.85390(14) 0.0350(4) Uani 1 1 d . . . . .
C13 C 0.6357(3) 0.5549(2) 0.65049(14) 0.0351(4) Uani 1 1 d . . . . .
H13 H 0.737168 0.506870 0.644510 0.042 Uiso 1 1 calc R U . . .
C8 C 1.2972(3) -0.2143(2) 0.30764(16) 0.0395(4) Uani 1 1 d . . . . .
H8 H 1.297946 -0.308435 0.287821 0.047 Uiso 1 1 calc R U . . .
C3 C 1.2109(3) 0.2496(2) 0.67332(15) 0.0361(4) Uani 1 1 d . . . . .
C7 C 1.2743(3) -0.1464(2) 0.41065(15) 0.0377(4) Uani 1 1 d . . . . .
H7 H 1.260034 -0.193421 0.458919 0.045 Uiso 1 1 calc R U . . .
O2W O 1.071(2) -0.0210(19) 0.0621(12) 0.155(5) Uiso 0.25 1 d G . P . .
H2WA H 1.010576 -0.092906 -0.001346 0.233 Uiso 0.25 1 d G U P . .
H2WB H 1.156796 0.016812 0.043846 0.233 Uiso 0.25 1 d G U P . .
H1WA H 1.228(4) 0.728(3) 1.078(2) 0.065(9) Uiso 1 1 d . . . . .
H1WB H 1.090(5) 0.731(3) 0.991(3) 0.090(11) Uiso 1 1 d . . . . .
H10 H 1.303(3) 0.154(3) 0.383(2) 0.055(7) Uiso 1 1 d . . . . .
H19 H 0.074(4) 0.735(3) 0.596(2) 0.058(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.0872(15) 2_767 ?
Co1 O1W 2.0872(15) . ?
Co1 O1 2.0926(13) 2_767 ?
Co1 O1 2.0926(12) . ?
Co1 N1 2.1989(15) . ?
Co1 N1 2.1989(15) 2_767 ?
O1W H1WA 0.79(3) . ?
O1W H1WB 0.92(3) . ?
O1 C11 1.254(2) . ?
O2 C11 1.245(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.339(3) . ?
N5 C20 1.321(2) . ?
N5 C14 1.368(2) . ?
N3 N2 1.229(2) . ?
N3 C6 1.435(2) . ?
N2 C3 1.434(2) . ?
N4 C8 1.329(3) . ?
N4 C9 1.333(3) . ?
C15 C14 1.416(3) . ?
C15 C16 1.417(3) . ?
C15 C12 1.420(3) . ?
C19 C18 1.361(3) . ?
C19 C14 1.416(3) . ?
C19 H19 0.95(3) . ?
C18 C17 1.398(3) . ?
C18 H18 0.9300 . ?
C17 C16 1.360(3) . ?
C17 H17 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C6 1.381(3) . ?
C10 H10 0.92(2) . ?
C4 C3 1.377(3) . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C2 C1 1.379(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C12 C13 1.368(3) . ?
C12 C11 1.515(2) . ?
C6 C7 1.382(3) . ?
C20 C13 1.411(2) . ?
C20 C20 1.497(3) 2_666 ?
C13 H13 0.9300 . ?
C8 C7 1.382(3) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
O2W H2WA 0.9328 . ?
O2W H2WB 0.8500 . ?

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
O1W Co1 O1W 180.00(5) 2_767 . ?
O1W Co1 O1 89.75(6) 2_767 2_767 ?
O1W Co1 O1 90.25(6) . 2_767 ?
O1W Co1 O1 90.25(6) 2_767 . ?
O1W Co1 O1 89.75(6) . . ?
O1 Co1 O1 180.0 2_767 . ?
O1W Co1 N1 92.06(6) 2_767 . ?
O1W Co1 N1 87.94(6) . . ?
O1 Co1 N1 94.42(6) 2_767 . ?
O1 Co1 N1 85.58(6) . . ?
O1W Co1 N1 87.94(6) 2_767 2_767 ?
O1W Co1 N1 92.06(6) . 2_767 ?
O1 Co1 N1 85.58(6) 2_767 2_767 ?
O1 Co1 N1 94.42(6) . 2_767 ?
N1 Co1 N1 180.0 . 2_767 ?
Co1 O1W H1WA 123(2) . . ?
Co1 O1W H1WB 105(2) . . ?
H1WA O1W H1WB 105(3) . . ?
C11 O1 Co1 130.52(12) . . ?
C5 N1 C1 117.25(16) . . ?
C5 N1 Co1 118.48(13) . . ?
C1 N1 Co1 123.54(13) . . ?
C20 N5 C14 117.85(16) . . ?
N2 N3 C6 113.44(17) . . ?
N3 N2 C3 113.98(17) . . ?
C8 N4 C9 117.30(17) . . ?
C14 C15 C16 118.98(18) . . ?
C14 C15 C12 117.32(17) . . ?
C16 C15 C12 123.68(18) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 122.2(15) . . ?
C14 C19 H19 117.4(15) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N4 C9 C10 123.6(2) . . ?
N4 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C6 118.06(19) . . ?
C9 C10 H10 119.0(15) . . ?
C6 C10 H10 122.9(15) . . ?
C3 C4 C5 118.75(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C1 C2 C3 118.16(19) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1 C1 C2 123.62(19) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N5 C14 C19 118.04(18) . . ?
N5 C14 C15 122.99(18) . . ?
C19 C14 C15 118.95(19) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N1 C5 C4 123.02(19) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C13 C12 C15 118.82(17) . . ?
C13 C12 C11 120.09(17) . . ?
C15 C12 C11 121.09(16) . . ?
C10 C6 C7 119.27(17) . . ?
C10 C6 N3 124.64(18) . . ?
C7 C6 N3 116.09(17) . . ?
N5 C20 C13 123.07(17) . . ?
N5 C20 C20 117.0(2) . 2_666 ?
C13 C20 C20 119.9(2) . 2_666 ?
O2 C11 O1 126.96(18) . . ?
O2 C11 C12 117.26(17) . . ?
O1 C11 C12 115.77(17) . . ?
C12 C13 C20 119.93(18) . . ?
C12 C13 H13 120.0 . . ?
C20 C13 H13 120.0 . . ?
N4 C8 C7 123.63(19) . . ?
N4 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C4 C3 C2 119.11(17) . . ?
C4 C3 N2 115.59(18) . . ?
C2 C3 N2 125.29(18) . . ?
C6 C7 C8 118.04(19) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
H2WA O2W H2WB 104.5 . . ?

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
C6 N3 N2 C3 179.08(16) . . . . ?
C14 C19 C18 C17 0.5(4) . . . . ?
C19 C18 C17 C16 -1.4(4) . . . . ?
C8 N4 C9 C10 -0.8(3) . . . . ?
N4 C9 C10 C6 -1.1(4) . . . . ?
C5 N1 C1 C2 -2.5(3) . . . . ?
Co1 N1 C1 C2 167.53(16) . . . . ?
C3 C2 C1 N1 -0.4(3) . . . . ?
C20 N5 C14 C19 -178.04(19) . . . . ?
C20 N5 C14 C15 0.7(3) . . . . ?
C18 C19 C14 N5 179.5(2) . . . . ?
C18 C19 C14 C15 0.8(3) . . . . ?
C16 C15 C14 N5 -179.80(18) . . . . ?
C12 C15 C14 N5 -1.5(3) . . . . ?
C16 C15 C14 C19 -1.1(3) . . . . ?
C12 C15 C14 C19 177.21(18) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C12 C15 C16 C17 -178.0(2) . . . . ?
C1 N1 C5 C4 3.1(3) . . . . ?
Co1 N1 C5 C4 -167.37(17) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C14 C15 C12 C13 1.1(3) . . . . ?
C16 C15 C12 C13 179.37(18) . . . . ?
C14 C15 C12 C11 -179.25(17) . . . . ?
C16 C15 C12 C11 -1.0(3) . . . . ?
C9 C10 C6 C7 2.4(3) . . . . ?
C9 C10 C6 N3 -177.7(2) . . . . ?
N2 N3 C6 C10 0.1(3) . . . . ?
N2 N3 C6 C7 -179.89(18) . . . . ?
C14 N5 C20 C13 0.5(3) . . . . ?
C14 N5 C20 C20 179.88(19) . . . 2_666 ?
Co1 O1 C11 O2 -3.9(3) . . . . ?
Co1 O1 C11 C12 175.39(12) . . . . ?
C13 C12 C11 O2 117.0(2) . . . . ?
C15 C12 C11 O2 -62.6(3) . . . . ?
C13 C12 C11 O1 -62.4(2) . . . . ?
C15 C12 C11 O1 118.0(2) . . . . ?
C15 C12 C13 C20 -0.1(3) . . . . ?
C11 C12 C13 C20 -179.69(17) . . . . ?
N5 C20 C13 C12 -0.8(3) . . . . ?
C20 C20 C13 C12 179.8(2) 2_666 . . . ?
C9 N4 C8 C7 1.3(3) . . . . ?
C5 C4 C3 C2 -2.1(3) . . . . ?
C5 C4 C3 N2 176.79(19) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C3 N2 -176.05(19) . . . . ?
N3 N2 C3 C4 -169.53(19) . . . . ?
N3 N2 C3 C2 9.2(3) . . . . ?
C10 C6 C7 C8 -1.9(3) . . . . ?
N3 C6 C7 C8 178.16(17) . . . . ?
N4 C8 C7 C6 0.0(3) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_DG3
_database_code_depnum_ccdc_archive 'CCDC 2516687'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Mn N6 O7'
_chemical_formula_weight         815.73

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5222(3)
_cell_length_b                   10.5057(5)
_cell_length_c                   13.4534(6)
_cell_angle_alpha                105.4810(10)
_cell_angle_beta                 104.5380(10)
_cell_angle_gamma                93.8790(10)
_cell_volume                     981.40(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             423
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.397
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31823
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4497
_reflns_number_gt                3885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.9416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4497
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.000000 0.500000 0.000000 0.02990(17) Uani 1 2 d S . P . .
O1W O -0.1787(4) 0.3157(2) -0.02347(18) 0.0466(6) Uani 1 1 d . . . . .
O1 O 0.1942(3) 0.4592(2) 0.13171(15) 0.0452(5) Uani 1 1 d . . . . .
O2 O 0.1328(4) 0.2411(2) 0.1039(2) 0.0719(8) Uani 1 1 d . . . . .
N5 N 0.6550(4) 0.3979(2) 0.44703(18) 0.0395(6) Uani 1 1 d . . . . .
N1 N -0.1389(4) 0.6078(2) 0.12805(18) 0.0418(6) Uani 1 1 d . . . . .
N4 N -0.3079(4) 1.1546(2) 0.76582(18) 0.0443(6) Uani 1 1 d . . . . .
C12 C 0.3735(4) 0.3655(3) 0.2560(2) 0.0351(6) Uani 1 1 d . . . . .
C13 C 0.5302(4) 0.2988(3) 0.2530(2) 0.0364(6) Uani 1 1 d . . . . .
C18 C 0.6696(4) 0.3195(3) 0.3510(2) 0.0381(6) Uani 1 1 d . . . . .
C8 C -0.2620(4) 1.1521(3) 0.5960(2) 0.0384(6) Uani 1 1 d . . . . .
H8 H -0.242668 1.200635 0.550107 0.046 Uiso 1 1 calc R U . . .
C9 C -0.2805(4) 1.2170(3) 0.6957(2) 0.0412(7) Uani 1 1 d . . . . .
H9 H -0.273372 1.309425 0.715031 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7151(6) 0.1586(4) 0.1604(3) 0.0589(9) Uani 1 1 d . . . . .
H15 H 0.730709 0.103805 0.097228 0.071 Uiso 1 1 calc R U . . .
C1 C -0.1559(5) 0.5490(3) 0.2027(3) 0.0510(8) Uani 1 1 d . . . . .
H1 H -0.139744 0.459759 0.191093 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8530(6) 0.1805(4) 0.2567(3) 0.0619(10) Uani 1 1 d . . . . .
H16 H 0.960277 0.141252 0.257106 0.074 Uiso 1 1 calc R U . . .
C21 C -0.2561(4) 0.8160(3) 0.4189(2) 0.0432(7) Uani 1 1 d . . . . .
C19 C 0.3624(4) 0.4443(3) 0.3525(2) 0.0357(6) Uani 1 1 d . . . . .
H19 H 0.260750 0.489188 0.356034 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2723(4) 1.0142(3) 0.5643(2) 0.0345(6) Uani 1 1 d . . . . .
C22 C -0.2469(4) 0.9453(3) 0.4590(2) 0.0389(7) Uani 1 1 d . . . . .
C4 C -0.2248(4) 0.7462(3) 0.3155(2) 0.0388(7) Uani 1 1 d . . . . .
C17 C 0.8317(5) 0.2591(4) 0.3503(3) 0.0546(9) Uani 1 1 d . . . . .
H17 H 0.924453 0.273089 0.414233 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5063(4) 0.4573(3) 0.4472(2) 0.0338(6) Uani 1 1 d . . . . .
C2 C -0.1716(5) 0.7339(3) 0.1453(2) 0.0467(8) Uani 1 1 d . . . . .
H2 H -0.164706 0.775862 0.093393 0.056 Uiso 1 1 calc R U . . .
C3 C -0.2152(5) 0.8059(3) 0.2363(2) 0.0462(8) Uani 1 1 d . . . . .
H3 H -0.237722 0.893518 0.244156 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1962(5) 0.6145(3) 0.2962(3) 0.0504(8) Uani 1 1 d . . . . .
H5 H -0.204049 0.569826 0.346377 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5585(5) 0.2159(3) 0.1573(2) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.468747 0.200805 0.092094 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2193(4) 0.3530(3) 0.1547(2) 0.0400(7) Uani 1 1 d . . . . .
C10 C -0.3216(5) 1.0223(3) 0.7343(2) 0.0506(8) Uani 1 1 d . . . . .
H10 H -0.343048 0.976468 0.781520 0.061 Uiso 1 1 calc R U . . .
C7 C -0.3062(5) 0.9487(3) 0.6361(2) 0.0448(7) Uani 1 1 d . . . . .
H7 H -0.318440 0.856036 0.618187 0.054 Uiso 1 1 calc R U . . .
O2W O 0.0665(19) -0.0211(8) 0.0449(8) 0.176(7) Uani 0.5(10) 1 d . . P A -1
H2WA H -0.031630 -0.060941 -0.004256 0.264 Uiso 0.5(10) 1 d R U P A -1
H2WB H 0.048086 0.059717 0.063817 0.264 Uiso 0.5(10) 1 d R U P A -1
H1WA H -0.233(5) 0.265(4) -0.079(3) 0.065(12) Uiso 1 1 d . . . . .
H1WB H -0.103(7) 0.269(4) 0.008(4) 0.091(16) Uiso 1 1 d . . . . .
H21 H -0.276(5) 0.762(3) 0.463(3) 0.054(10) Uiso 1 1 d . . . . .
H22 H -0.218(5) 1.004(3) 0.419(3) 0.053(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1562(19) . ?
Mn1 O1 2.1562(19) 2_565 ?
Mn1 O1W 2.183(2) . ?
Mn1 O1W 2.183(2) 2_565 ?
Mn1 N1 2.316(2) . ?
Mn1 N1 2.316(2) 2_565 ?
O1W H1WA 0.79(4) . ?
O1W H1WB 0.88(5) . ?
O1 C11 1.248(3) . ?
O2 C11 1.232(4) . ?
N5 C20 1.317(4) . ?
N5 C18 1.369(4) . ?
N1 C2 1.334(4) . ?
N1 C1 1.339(4) . ?
N4 C10 1.329(4) . ?
N4 C9 1.331(4) . ?
C12 C19 1.367(4) . ?
C12 C13 1.415(4) . ?
C12 C11 1.520(4) . ?
C13 C18 1.417(4) . ?
C13 C14 1.423(4) . ?
C18 C17 1.413(4) . ?
C8 C9 1.379(4) . ?
C8 C6 1.388(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C15 C14 1.354(5) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C1 C5 1.380(4) . ?
C1 H1 0.9300 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9300 . ?
C21 C22 1.311(4) . ?
C21 C4 1.474(4) . ?
C21 H21 0.95(3) . ?
C19 C20 1.417(4) . ?
C19 H19 0.9300 . ?
C6 C7 1.389(4) . ?
C6 C22 1.474(4) . ?
C22 H22 0.97(3) . ?
C4 C5 1.380(4) . ?
C4 C3 1.387(4) . ?
C17 H17 0.9300 . ?
C20 C20 1.493(5) 2_666 ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C10 C7 1.378(4) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 . 2_565 ?
O1 Mn1 O1W 89.35(9) . . ?
O1 Mn1 O1W 90.65(9) 2_565 . ?
O1 Mn1 O1W 90.65(9) . 2_565 ?
O1 Mn1 O1W 89.35(9) 2_565 2_565 ?
O1W Mn1 O1W 180.0 . 2_565 ?
O1 Mn1 N1 85.48(9) . . ?
O1 Mn1 N1 94.52(9) 2_565 . ?
O1W Mn1 N1 88.66(9) . . ?
O1W Mn1 N1 91.34(9) 2_565 . ?
O1 Mn1 N1 94.52(9) . 2_565 ?
O1 Mn1 N1 85.48(9) 2_565 2_565 ?
O1W Mn1 N1 91.34(9) . 2_565 ?
O1W Mn1 N1 88.66(9) 2_565 2_565 ?
N1 Mn1 N1 180.0 . 2_565 ?
Mn1 O1W H1WA 126(3) . . ?
Mn1 O1W H1WB 104(3) . . ?
H1WA O1W H1WB 104(4) . . ?
C11 O1 Mn1 131.49(19) . . ?
C20 N5 C18 118.3(2) . . ?
C2 N1 C1 116.6(2) . . ?
C2 N1 Mn1 124.7(2) . . ?
C1 N1 Mn1 117.5(2) . . ?
C10 N4 C9 116.4(2) . . ?
C19 C12 C13 118.9(3) . . ?
C19 C12 C11 119.5(3) . . ?
C13 C12 C11 121.7(2) . . ?
C12 C13 C18 117.7(3) . . ?
C12 C13 C14 124.0(3) . . ?
C18 C13 C14 118.2(3) . . ?
N5 C18 C17 118.2(3) . . ?
N5 C18 C13 122.5(3) . . ?
C17 C18 C13 119.3(3) . . ?
C9 C8 C6 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C6 C8 H8 120.1 . . ?
N4 C9 C8 123.6(3) . . ?
N4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N1 C1 C5 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C5 C1 H1 118.4 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C21 C4 126.4(3) . . ?
C22 C21 H21 117(2) . . ?
C4 C21 H21 117(2) . . ?
C12 C19 C20 119.8(3) . . ?
C12 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C8 C6 C7 116.6(2) . . ?
C8 C6 C22 119.8(3) . . ?
C7 C6 C22 123.6(3) . . ?
C21 C22 C6 125.9(3) . . ?
C21 C22 H22 119.4(19) . . ?
C6 C22 H22 115(2) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C21 118.9(3) . . ?
C3 C4 C21 124.1(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N5 C20 C19 122.9(2) . . ?
N5 C20 C20 117.4(3) . 2_666 ?
C19 C20 C20 119.8(3) . 2_666 ?
N1 C2 C3 123.7(3) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C1 C5 C4 120.2(3) . . ?
C1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O2 C11 O1 126.8(3) . . ?
O2 C11 C12 117.7(3) . . ?
O1 C11 C12 115.6(2) . . ?
N4 C10 C7 124.2(3) . . ?
N4 C10 H10 117.9 . . ?
C7 C10 H10 117.9 . . ?
C10 C7 C6 119.3(3) . . ?
C10 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
H2WA O2W H2WB 104.5 . . ?

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
C19 C12 C13 C18 -1.0(4) . . . . ?
C11 C12 C13 C18 178.2(2) . . . . ?
C19 C12 C13 C14 -179.1(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C20 N5 C18 C17 178.1(3) . . . . ?
C20 N5 C18 C13 -0.9(4) . . . . ?
C12 C13 C18 N5 1.7(4) . . . . ?
C14 C13 C18 N5 179.8(3) . . . . ?
C12 C13 C18 C17 -177.3(3) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C10 N4 C9 C8 -1.6(5) . . . . ?
C6 C8 C9 N4 0.2(5) . . . . ?
C2 N1 C1 C5 -3.0(5) . . . . ?
Mn1 N1 C1 C5 164.9(3) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C13 C12 C19 C20 -0.3(4) . . . . ?
C11 C12 C19 C20 -179.5(3) . . . . ?
C9 C8 C6 C7 1.7(4) . . . . ?
C9 C8 C6 C22 -178.2(3) . . . . ?
C4 C21 C22 C6 -177.8(3) . . . . ?
C8 C6 C22 C21 -178.9(3) . . . . ?
C7 C6 C22 C21 1.3(5) . . . . ?
C22 C21 C4 C5 164.8(3) . . . . ?
C22 C21 C4 C3 -12.7(5) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
N5 C18 C17 C16 -179.8(3) . . . . ?
C13 C18 C17 C16 -0.8(5) . . . . ?
C18 N5 C20 C19 -0.5(4) . . . . ?
C18 N5 C20 C20 -179.8(3) . . . 2_666 ?
C12 C19 C20 N5 1.1(4) . . . . ?
C12 C19 C20 C20 -179.7(3) . . . 2_666 ?
C1 N1 C2 C3 2.1(5) . . . . ?
Mn1 N1 C2 C3 -164.9(3) . . . . ?
N1 C2 C3 C4 0.5(5) . . . . ?
C5 C4 C3 C2 -2.3(5) . . . . ?
C21 C4 C3 C2 175.2(3) . . . . ?
N1 C1 C5 C4 1.3(6) . . . . ?
C3 C4 C5 C1 1.4(5) . . . . ?
C21 C4 C5 C1 -176.2(3) . . . . ?
C16 C15 C14 C13 -0.7(5) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
Mn1 O1 C11 O2 -0.1(5) . . . . ?
Mn1 O1 C11 C12 179.74(18) . . . . ?
C19 C12 C11 O2 -119.3(3) . . . . ?
C13 C12 C11 O2 61.5(4) . . . . ?
C19 C12 C11 O1 60.8(4) . . . . ?
C13 C12 C11 O1 -118.4(3) . . . . ?
C9 N4 C10 C7 1.1(5) . . . . ?
N4 C10 C7 C6 0.7(5) . . . . ?
C8 C6 C7 C10 -2.0(5) . . . . ?
C22 C6 C7 C10 177.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 yes

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.054

