# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_mg_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2339412'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Co N2 O11, 2(C0.46 H1.46 O), 2(C H2)'
_chemical_formula_sum            'C24.92 H28.92 Co N2 O13'
_chemical_formula_weight         623.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
_chemical_oxdiff_usercomment     '100 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_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                   14.4806(3)
_cell_length_b                   23.7117(7)
_cell_length_c                   8.07794(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.305(2)
_cell_angle_gamma                90
_cell_volume                     2719.82(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.1000
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1293.8
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12096
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.119
_diffrn_reflns_theta_min         6.131
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 108.00   0.50    0.20    --   40.33  64.00-150.00  182
  2  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00-150.00  118
  3  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -30.00  118
  4  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 120.00  118
  5  ω     17.00 108.00   0.50    0.20    --   40.33  64.00 150.00  182
  6  ω     21.00 107.00   0.50    0.20    --   40.33  50.00   0.00  172
  7  ω     21.00 107.00   0.50    0.20    --   40.33  50.00 -60.00  172
  8  ω     92.00 163.00   0.50    0.20    --   96.67 129.00  31.00  142
  9  ω    105.00 170.00   0.50    0.20    --   96.67  96.00  90.00  130
 10  ω    105.00 170.00   0.50    0.20    --   96.67  96.00 150.00  130
 11  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 120.00  190
 12  ω     99.00 164.00   0.50    0.20    --   96.67 117.00-120.00  130
 13  ω     71.00 170.00   0.50    0.20    --   96.67  17.00  60.00  198
 14  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  30.00   54
 15  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00   0.00   78
 16  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -30.00  108
 17  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -60.00  108
 18  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-180.00   54
 19  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-150.00   54
 20  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -30.00   54
 21  ω    -27.00  64.00   0.50    0.20    --   40.33 -64.00 150.00  182
 22  ω     42.00 101.00   0.50    0.20    --   40.33-141.00 145.00  118
 23  ω     42.00 125.00   0.50    0.20    --   96.67-141.00 145.00  166
 24  ω     27.00 127.00   0.50    0.20    --   96.67 -87.00 -60.00  200
 25  ω     36.00 116.00   0.50    0.20    --   96.67-129.00 -41.00  160
 26  ω     30.00 109.00   0.50    0.20    --   96.67-117.00 -30.00  158
 27  ω     36.00  93.00   0.50    0.20    --   40.33-129.00 -41.00  114
 28  ω   -156.00 -58.00   0.50    0.20    --  -82.50 -17.00 120.00  196
 29  ω   -149.00 -70.00   0.50    0.20    --  -82.50-129.00 -41.00  158
 30  ω   -108.00 -62.00   0.50    0.20    --  -40.33-141.00 145.00   92
 31  ω   -150.00 -62.00   0.50    0.20    --  -82.50-141.00 145.00  176
 32  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 33  ω    -56.00 -16.00   0.50    0.20    --  -82.50  50.00  60.00   80
 34  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
 35  ω    -89.00 -14.00   0.50    0.20    --  -40.33 129.00  31.00  150
 36  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 37  ω    -98.00 -21.00   0.50    0.20    --  -40.33 141.00-156.00  154
 38  ω    -98.00 -21.00   0.50    0.20    --  -82.50 141.00-156.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094128000
_diffrn_orient_matrix_UB_12      -0.0646368000
_diffrn_orient_matrix_UB_13      -0.0130698000
_diffrn_orient_matrix_UB_21      -0.1074323000
_diffrn_orient_matrix_UB_22      0.0059859000
_diffrn_orient_matrix_UB_23      -0.0578975000
_diffrn_orient_matrix_UB_31      0.0119242000
_diffrn_orient_matrix_UB_32      0.0026585000
_diffrn_orient_matrix_UB_33      -0.1852097000
_diffrn_oxdiff_digest_frames     
;
01cc0e9ca1333e64a503281e4411a721ad00045992a
;
_diffrn_oxdiff_digest_hkl        
;
0130fb41163d4285ea0ae098fa600b977337f6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2176
_reflns_number_total             2490
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+1.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All O(H) groups
2. Others
 Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: C13(0.6) H13A(0.6) H13B(0.6) C12(0.4) H12A(0.4) H12B(0.4)
3.a Fixed occupancy and ADP/Uiso:
 H5A, H5B
3.b Ternary CH refined with riding coordinates:
 C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6A), C4(H4), C3(H3), C5(H5)
3.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1 Co 0.0000 0.0000 0.0000 0.0132(2) Uani 1 2 d S T P . .
O4 O -0.10669(11) 0.05384(7) 0.0425(2) 0.0195(4) Uani 1 1 d . . . . .
O6 O 0.0000 -0.03536(10) 0.2500 0.0147(5) Uani 1 2 d S T P . .
O3 O -0.15513(12) 0.08615(8) -0.2191(2) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.09658(13) 0.05752(8) 0.1198(2) 0.0212(4) Uani 1 1 d . . . . .
O1 O -0.32928(13) 0.26154(9) -0.1516(3) 0.0306(5) Uani 1 1 d . . . . .
N1 N -0.38293(15) 0.17284(10) -0.0963(3) 0.0240(5) Uani 1 1 d . . . . .
O2 O -0.47274(16) 0.10027(9) -0.0248(3) 0.0400(5) Uani 1 1 d . . . . .
C2 C -0.51412(19) 0.19911(14) 0.0047(3) 0.0269(7) Uani 1 1 d . . . . .
C1 C -0.47171(19) 0.24790(12) -0.0356(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C -0.31076(18) 0.13962(12) -0.1549(3) 0.0256(6) Uani 1 1 d . . . . .
H9A H -0.2753 0.1643 -0.2192 0.031 Uiso 1 1 calc R . . . .
H9B H -0.3415 0.1097 -0.2321 0.031 Uiso 1 1 calc R . . . .
C8 C -0.45807(18) 0.15010(12) -0.0364(3) 0.0267(6) Uani 1 1 d . . . . .
C6 C -0.5091(2) 0.30068(15) -0.0141(4) 0.0369(8) Uani 1 1 d . . . . .
H6A H -0.4807 0.3342 -0.0448 0.044 Uiso 1 1 calc R . . . .
C10 C -0.24216(17) 0.11248(11) -0.0086(3) 0.0207(5) Uani 1 1 d . . . . .
H10A H -0.2153 0.1421 0.0733 0.025 Uiso 1 1 calc R . . . .
H10B H -0.2768 0.0855 0.0501 0.025 Uiso 1 1 calc R . . . .
C4 C -0.6311(2) 0.25320(16) 0.0988(4) 0.0401(9) Uani 1 1 d . . . . .
H4 H -0.6851 0.2558 0.1489 0.048 Uiso 1 1 calc R . . . .
C3 C -0.5952(2) 0.20002(15) 0.0719(4) 0.0326(7) Uani 1 1 d . . . . .
H3 H -0.6247 0.1663 0.0981 0.039 Uiso 1 1 calc R . . . .
C5 C -0.5901(2) 0.30228(15) 0.0544(4) 0.0425(8) Uani 1 1 d . . . . .
H5 H -0.6177 0.3377 0.0711 0.051 Uiso 1 1 calc R . . . .
C11 C -0.16298(16) 0.08189(10) -0.0679(3) 0.0171(5) Uani 1 1 d . . . . .
C7 C -0.38571(18) 0.23239(12) -0.1011(3) 0.0236(6) Uani 1 1 d . . . . .
O7 O -0.26438(14) -0.07701(11) -0.0404(3) 0.0385(5) Uani 1 1 d . . . . .
H7 H -0.2413 -0.0889 0.0569 0.058 Uiso 1 1 calc R . . . .
C14 C -0.3218(7) -0.0354(4) -0.0296(15) 0.072(5) Uani 0.461(19) 1 d . . . . .
H14 H -0.2859 -0.0057 0.0439 0.086 Uiso 0.461(19) 1 calc R . . . .
C13 C -0.4242(7) -0.0103(4) -0.1110(18) 0.093(4) Uani 0.6 1 d . . . . .
H13A H -0.4763 -0.0375 -0.1445 0.111 Uiso 0.6 1 calc R . . . .
H13B H -0.4429 0.0256 -0.0640 0.111 Uiso 0.6 1 calc R . . . .
C12 C -0.3706(9) -0.0081(6) -0.1896(16) 0.069(4) Uani 0.4 1 d . . . . .
H12A H -0.3484 0.0302 -0.2115 0.082 Uiso 0.4 1 calc R . . . .
H12B H -0.3815 -0.0324 -0.2913 0.082 Uiso 0.4 1 calc R . . . .
H6 H -0.055(3) -0.0586(18) 0.254(6) 0.059(12) Uiso 1 1 d . . . . .
H5A H 0.149(4) 0.059(2) 0.096(7) 0.088 Uiso 1 1 d . . . . .
H5B H 0.094(4) 0.057(2) 0.220(8) 0.088 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 O4 2.0839(16) 5 ?
Co1 O4 2.0840(16) . ?
Co1 O6 2.1866(9) 5 ?
Co1 O6 2.1866(9) . ?
Co1 O5 2.0547(17) 5 ?
Co1 O5 2.0546(17) . ?
O4 C11 1.272(3) . ?
O6 Co1 2.1866(9) 2 ?
O6 H6 0.98(4) . ?
O3 C11 1.253(3) . ?
O5 H5A 0.82(6) . ?
O5 H5B 0.82(6) . ?
O1 C7 1.201(3) . ?
N1 C9 1.460(3) . ?
N1 C8 1.384(4) . ?
N1 C7 1.413(4) . ?
O2 C8 1.207(4) . ?
C2 C1 1.378(5) . ?
C2 C8 1.492(4) . ?
C2 C3 1.387(4) . ?
C1 C6 1.388(4) . ?
C1 C7 1.492(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(4) . ?
C6 H6A 0.9500 . ?
C6 C5 1.392(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.397(5) . ?
C4 C5 1.386(5) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
O7 H7 0.8400 . ?
O7 C14 1.303(11) . ?
C14 H14 1.0000 . ?
C14 C13 1.614(13) . ?
C14 C12 1.494(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.096(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
O4 Co1 O4 180.0 5 . ?
O4 Co1 O6 92.96(6) . 5 ?
O4 Co1 O6 92.96(6) 5 . ?
O4 Co1 O6 87.04(6) 5 5 ?
O4 Co1 O6 87.04(6) . . ?
O6 Co1 O6 180.0 . 5 ?
O5 Co1 O4 88.51(7) . . ?
O5 Co1 O4 91.49(7) 5 . ?
O5 Co1 O4 88.51(7) 5 5 ?
O5 Co1 O4 91.49(7) . 5 ?
O5 Co1 O6 93.28(7) 5 . ?
O5 Co1 O6 93.28(7) . 5 ?
O5 Co1 O6 86.72(7) 5 5 ?
O5 Co1 O6 86.72(7) . . ?
O5 Co1 O5 180.00(11) . 5 ?
C11 O4 Co1 126.77(15) . . ?
Co1 O6 Co1 134.91(11) 2 . ?
Co1 O6 H6 113(3) . . ?
Co1 O6 H6 92(3) 2 . ?
Co1 O5 H5A 120(4) . . ?
Co1 O5 H5B 107(4) . . ?
H5A O5 H5B 117(5) . . ?
C8 N1 C9 124.4(2) . . ?
C8 N1 C7 112.3(2) . . ?
C7 N1 C9 123.3(2) . . ?
C1 C2 C8 108.3(2) . . ?
C1 C2 C3 122.0(3) . . ?
C3 C2 C8 129.7(3) . . ?
C2 C1 C6 121.7(3) . . ?
C2 C1 C7 108.6(2) . . ?
C6 C1 C7 129.8(3) . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.0(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C8 C2 105.9(2) . . ?
O2 C8 N1 124.8(3) . . ?
O2 C8 C2 129.3(3) . . ?
C1 C6 H6A 121.5 . . ?
C1 C6 C5 117.0(3) . . ?
C5 C6 H6A 121.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(2) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.7(3) . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
O4 C11 C10 116.8(2) . . ?
O3 C11 O4 123.9(2) . . ?
O3 C11 C10 119.3(2) . . ?
O1 C7 N1 124.5(2) . . ?
O1 C7 C1 130.5(3) . . ?
N1 C7 C1 104.9(2) . . ?
C14 O7 H7 109.5 . . ?
O7 C14 H14 108.0 . . ?
O7 C14 C13 143.1(9) . . ?
O7 C14 C12 118.0(11) . . ?
C13 C14 H14 108.0 . . ?
C12 C14 H14 108.0 . . ?
C12 C14 C13 41.1(7) . . ?
C14 C13 H13A 117.4 . . ?
C14 C13 H13B 117.4 . . ?
H13A C13 H13B 114.5 . . ?
C12 C13 C14 63.6(9) . . ?
C12 C13 H13A 117.4 . . ?
C12 C13 H13B 117.4 . . ?
C14 C12 H12A 115.9 . . ?
C14 C12 H12B 115.9 . . ?
C13 C12 C14 75.3(10) . . ?
C13 C12 H12A 115.9 . . ?
C13 C12 H12B 115.9 . . ?
H12A C12 H12B 112.9 . . ?

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
Co1 O4 C11 O3 -8.7(4) . . . . ?
Co1 O4 C11 C10 172.70(16) . . . . ?
N1 C9 C10 C11 -175.5(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C2 C1 C7 O1 179.2(3) . . . . ?
C2 C1 C7 N1 0.4(3) . . . . ?
C1 C2 C8 N1 1.3(3) . . . . ?
C1 C2 C8 O2 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C9 N1 C8 O2 0.4(4) . . . . ?
C9 N1 C8 C2 -178.7(2) . . . . ?
C9 N1 C7 O1 -0.8(4) . . . . ?
C9 N1 C7 C1 178.1(2) . . . . ?
C9 C10 C11 O4 -174.2(2) . . . . ?
C9 C10 C11 O3 7.1(3) . . . . ?
C8 N1 C9 C10 -74.1(3) . . . . ?
C8 N1 C7 O1 -178.4(2) . . . . ?
C8 N1 C7 C1 0.5(3) . . . . ?
C8 C2 C1 C6 178.8(2) . . . . ?
C8 C2 C1 C7 -1.0(3) . . . . ?
C8 C2 C3 C4 179.1(3) . . . . ?
C6 C1 C7 O1 -0.6(5) . . . . ?
C6 C1 C7 N1 -179.4(3) . . . . ?
C3 C2 C1 C6 -1.3(4) . . . . ?
C3 C2 C1 C7 178.9(2) . . . . ?
C3 C2 C8 N1 -178.5(2) . . . . ?
C3 C2 C8 O2 2.5(5) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C5 C4 C3 C2 2.5(4) . . . . ?
C7 N1 C9 C10 108.6(3) . . . . ?
C7 N1 C8 O2 177.9(3) . . . . ?
C7 N1 C8 C2 -1.1(3) . . . . ?
C7 C1 C6 C5 -178.5(3) . . . . ?
O7 C14 C13 C12 -70.3(18) . . . . ?
O7 C14 C12 C13 140.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_mg_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2339413'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co N2 O10, H2 O'
_chemical_formula_sum            'C24 H26 Co N2 O11'
_chemical_formula_weight         577.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.04154(11)
_cell_length_b                   15.1977(2)
_cell_length_c                   19.5905(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.9704(13)
_cell_angle_gamma                90
_cell_volume                     2388.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11443
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0100
_cell_measurement_theta_min      3.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.867
_exptl_crystal_size_mid          0.621
_exptl_crystal_size_min          0.423
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.266
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  31.00   0.50    0.35    --  -41.33  93.00-121.00  210
  2  ω    -13.00  74.00   0.50    0.35    --   41.33 -93.00 127.00  174
  3  ω    -80.00 -10.00   0.50    3.20    --  -82.50  93.00-121.00  140
  4  ω    104.00 169.00   0.50    3.20    --   96.67  93.00-121.00  130
  5  ω     24.00 106.00   0.50    3.20    --   96.67 -93.00 127.00  164
  6  ω    -61.00  26.00   0.50    0.35    --  -41.33  54.00 120.00  174
  7  ω    -96.00 -19.00   0.50    0.35    --  -41.33 138.00-120.00  154
  8  ω    -24.00  35.00   0.50    0.35    --  -41.33  11.00-120.00  118
  9  ω   -108.00 -24.00   0.50    0.35    --  -41.33 -43.00  30.00  168
 10  ω    -34.00  24.00   0.50    0.35    --   41.33 -11.00-150.00  116
 11  ω    -30.00  28.00   0.50    0.35    --   41.33 -21.00  30.00  116
 12  ω     18.00  80.00   0.50    0.35    --   41.33-104.00  30.00  124
 13  ω   -155.00 -82.00   0.50    3.20    --  -82.50 -93.00 127.00  146
 14  ω    -56.00 -16.00   0.50    3.20    --  -82.50  50.00-150.00   80
 15  ω   -150.00 -69.00   0.50    3.20    --  -82.50 -33.00-180.00  162
 16  ω    -56.00 -16.00   0.50    3.20    --  -82.50  50.00  60.00   80
 17  ω    -47.00 -15.00   0.50    3.20    --  -82.50  42.00   0.00   64
 18  ω     44.00 127.00   0.50    3.20    --   96.67-145.00 -90.00  166
 19  ω     99.00 164.00   0.50    3.20    --   96.67 117.00 -60.00  130
 20  ω     29.00  68.00   0.50    3.20    --   96.67 -59.00  30.00   78
 21  ω     29.00  68.00   0.50    3.20    --   96.67 -59.00 -30.00   78
 22  ω     99.00 164.00   0.50    3.20    --   96.67 117.00-180.00  130
 23  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00 -30.00   54
 24  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00 -60.00   54
 25  ω     29.00  68.00   0.50    3.20    --   96.67 -59.00 120.00   78
 26  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00-150.00   54
 27  ω    105.00 170.00   0.50    3.20    --   96.67  96.00-150.00  130
 28  ω     80.00 163.00   0.50    3.20    --   96.67  42.00-120.00  166
 29  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00 120.00   54
 30  ω     82.00 167.00   0.50    3.20    --   96.67  25.00-150.00  170
 31  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00-120.00   54
 32  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00  30.00   54
 33  ω     28.00 105.00   0.50    3.20    --   96.67 -77.00  90.00  154
 34  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00   0.00   54
 35  ω     29.00  83.00   0.50    3.20    --   96.67 -68.00-150.00  108
 36  ω     30.00 109.00   0.50    3.20    --   96.67-117.00 -90.00  158
 37  ω     30.00  57.00   0.50    3.20    --   96.67 -50.00 150.00   54
 38  ω   -108.00 -21.00   0.50    0.35    --  -41.33 -54.00 -60.00  174
 39  ω   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00-120.00  192
 40  ω   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00   0.00  192
 41  ω   -110.00 -14.00   0.50    0.35    --  -41.33 -77.00 150.00  192
 42  ω     15.00 110.00   0.50    0.35    --   41.33  77.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327189000
_diffrn_orient_matrix_UB_12      -0.0936802000
_diffrn_orient_matrix_UB_13      0.0259200000
_diffrn_orient_matrix_UB_21      -0.1625025000
_diffrn_orient_matrix_UB_22      -0.0041353000
_diffrn_orient_matrix_UB_23      -0.0464570000
_diffrn_orient_matrix_UB_31      0.0970890000
_diffrn_orient_matrix_UB_32      -0.0384328000
_diffrn_orient_matrix_UB_33      -0.0581628000
_diffrn_oxdiff_digest_frames     
;
01f45193902e461c9fdaeda1a57d0589fd000380ebd
;
_diffrn_oxdiff_digest_hkl        
;
014e2e56cd9488dfaa8945d85b1828524b1335
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3646
_reflns_number_total             4379
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+2.1857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.87 with sigma of 0.02
 O11-H11C = O11-H11D
 0.87 with sigma of 0.02
 H11C-H11D
 1.38 with sigma of 0.04
 H8A-H8B
 1.38 with sigma of 0.04
 Co1-H8A \\sim Co1-H8B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C15(H15A,H15B), C10(H10A,H10B), C14(H14A,H14B),
 C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C4(H4), C22(H22), C6(H6), C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_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
Co2 Co 0.0000 0.5000 0.5000 0.01174(17) Uani 1 2 d S T P . .
Co1 Co 0.5000 0.5000 0.5000 0.01258(17) Uani 1 2 d DS T P . .
O8 O 0.4071(2) 0.38164(13) 0.46348(11) 0.0187(4) Uani 1 1 d D . . . .
H8A H 0.300(2) 0.374(2) 0.4628(17) 0.028 Uiso 1 1 d DR . . . .
H8B H 0.448(4) 0.3574(19) 0.4294(14) 0.028 Uiso 1 1 d DR . . . .
O10 O 0.0171(3) -0.05795(14) 0.42991(11) 0.0243(5) Uani 1 1 d . . . . .
O9 O 0.4056(3) 0.12075(13) 0.34137(10) 0.0227(5) Uani 1 1 d . . . . .
O5 O 0.2481(2) 0.56107(13) 0.46686(10) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.1257(2) 0.11753(14) 0.72184(10) 0.0218(5) Uani 1 1 d . . . . .
O3 O 0.4045(3) 0.47903(14) 0.59074(10) 0.0202(4) Uani 1 1 d . . . . .
O11 O 0.5496(3) 0.28789(14) 0.36455(11) 0.0225(5) Uani 1 1 d D . . . .
H11C H 0.640(3) 0.284(2) 0.3897(17) 0.034 Uiso 1 1 d DR . . . .
H11D H 0.514(4) 0.2342(15) 0.3601(19) 0.034 Uiso 1 1 d DR . . . .
O6 O 0.0751(2) 0.38043(12) 0.46348(10) 0.0161(4) Uani 1 1 d . . . . .
O2 O -0.2663(2) 0.32383(13) 0.65334(10) 0.0210(4) Uani 1 1 d . . . . .
O4 O 0.1242(2) 0.46935(13) 0.59095(9) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.2958(4) 0.4099(2) 0.68425(14) 0.0189(6) Uani 1 1 d . . . . .
H11A H 0.3219 0.4550 0.7199 0.023 Uiso 1 1 calc R . . . .
H11B H 0.3941 0.3709 0.6833 0.023 Uiso 1 1 calc R . . . .
O7 O -0.1675(2) 0.30962(13) 0.45234(10) 0.0189(4) Uani 1 1 d . . . . .
C18 C 0.4381(4) -0.01641(18) 0.40613(14) 0.0152(6) Uani 1 1 d . . . . .
N1 N -0.0399(3) 0.23202(15) 0.67970(12) 0.0168(5) Uani 1 1 d . . . . .
C3 C -0.4548(4) 0.17904(19) 0.73429(14) 0.0182(6) Uani 1 1 d . . . . .
H3 H -0.5380 0.2192 0.7171 0.022 Uiso 1 1 calc R . . . .
C2 C -0.2908(3) 0.18776(18) 0.71871(14) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.3205(3) -0.07110(18) 0.43264(14) 0.0155(6) Uani 1 1 d . . . . .
C9 C 0.0905(4) 0.2859(2) 0.65316(15) 0.0191(6) Uani 1 1 d . . . . .
H9A H 0.0471 0.3153 0.6105 0.023 Uiso 1 1 calc R . . . .
H9B H 0.1855 0.2482 0.6423 0.023 Uiso 1 1 calc R . . . .
C5 C -0.3702(4) 0.05048(19) 0.80165(14) 0.0183(6) Uani 1 1 d . . . . .
H5 H -0.3994 0.0044 0.8314 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6051(4) -0.0380(2) 0.41056(15) 0.0191(6) Uani 1 1 d . . . . .
H23 H 0.6860 -0.0003 0.3929 0.023 Uiso 1 1 calc R . . . .
C4 C -0.4936(4) 0.1089(2) 0.77624(15) 0.0207(6) Uani 1 1 d . . . . .
H4 H -0.6054 0.1008 0.7877 0.025 Uiso 1 1 calc R . . . .
C22 C 0.6500(4) -0.1179(2) 0.44213(15) 0.0206(6) Uani 1 1 d . . . . .
H22 H 0.7641 -0.1347 0.4464 0.025 Uiso 1 1 calc R . . . .
C6 C -0.2059(4) 0.05794(19) 0.78457(14) 0.0181(6) Uani 1 1 d . . . . .
H6 H -0.1224 0.0174 0.8009 0.022 Uiso 1 1 calc R . . . .
C1 C -0.1703(3) 0.12766(18) 0.74236(14) 0.0162(6) Uani 1 1 d . . . . .
C21 C 0.5309(4) -0.1733(2) 0.46747(15) 0.0217(6) Uani 1 1 d . . . . .
H21 H 0.5648 -0.2278 0.4878 0.026 Uiso 1 1 calc R . . . .
C15 C -0.0392(4) 0.16349(19) 0.38825(16) 0.0208(6) Uani 1 1 d . . . . .
H15A H -0.0796 0.1334 0.4287 0.025 Uiso 1 1 calc R . . . .
H15B H -0.1373 0.1878 0.3613 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1495(4) 0.35515(19) 0.70591(14) 0.0176(6) Uani 1 1 d . . . . .
H10A H 0.0554 0.3950 0.7140 0.021 Uiso 1 1 calc R . . . .
H10B H 0.1827 0.3254 0.7497 0.021 Uiso 1 1 calc R . . . .
C14 C 0.0751(3) 0.23918(18) 0.41235(14) 0.0160(6) Uani 1 1 d . . . . .
H14A H 0.1619 0.2162 0.4460 0.019 Uiso 1 1 calc R . . . .
H14B H 0.1319 0.2620 0.3727 0.019 Uiso 1 1 calc R . . . .
C16 C 0.0459(4) 0.09622(19) 0.34468(15) 0.0208(6) Uani 1 1 d . . . . .
H16A H -0.0389 0.0539 0.3258 0.025 Uiso 1 1 calc R . . . .
H16B H 0.0915 0.1271 0.3056 0.025 Uiso 1 1 calc R . . . .
N2 N 0.1808(3) 0.04700(15) 0.38124(12) 0.0166(5) Uani 1 1 d . . . . .
C17 C 0.3494(4) 0.05973(19) 0.37235(14) 0.0169(6) Uani 1 1 d . . . . .
C13 C -0.0146(3) 0.31458(18) 0.44469(13) 0.0149(6) Uani 1 1 d . . . . .
C7 C -0.0087(3) 0.15407(18) 0.71627(14) 0.0160(6) Uani 1 1 d . . . . .
C20 C 0.3620(3) -0.15014(19) 0.46343(14) 0.0168(6) Uani 1 1 d . . . . .
H20 H 0.2801 -0.1872 0.4811 0.020 Uiso 1 1 calc R . . . .
C8 C -0.2069(4) 0.25766(18) 0.67994(14) 0.0168(6) Uani 1 1 d . . . . .
C12 C 0.2723(3) 0.45607(17) 0.61586(13) 0.0135(5) Uani 1 1 d . . . . .
C24 C 0.1530(4) -0.03078(19) 0.41693(14) 0.0164(6) Uani 1 1 d . . . . .
H5A H 0.250(5) 0.585(3) 0.424(2) 0.035(10) Uiso 1 1 d . . . . .
H5B H 0.235(6) 0.612(4) 0.497(3) 0.074(17) 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
Co2 O5 2.3330(19) 3_566 ?
Co2 O5 2.3329(19) . ?
Co2 O6 2.0588(18) 3_566 ?
Co2 O6 2.0588(18) . ?
Co2 O4 2.0354(18) . ?
Co2 O4 2.0354(18) 3_566 ?
Co1 O8 2.057(2) . ?
Co1 O8 2.057(2) 3_666 ?
Co1 O5 2.2813(19) 3_666 ?
Co1 O5 2.2813(19) . ?
Co1 O3 2.0101(19) . ?
Co1 O3 2.0102(19) 3_666 ?
O10 C24 1.211(4) . ?
O9 C17 1.213(3) . ?
O1 C7 1.213(3) . ?
O3 C12 1.252(3) . ?
O6 C13 1.273(3) . ?
O2 C8 1.215(3) . ?
O4 C12 1.271(3) . ?
C11 C10 1.525(4) . ?
C11 C12 1.513(4) . ?
O7 C13 1.252(3) . ?
C18 C19 1.386(4) . ?
C18 C23 1.379(4) . ?
C18 C17 1.490(4) . ?
N1 C9 1.455(4) . ?
N1 C7 1.398(4) . ?
N1 C8 1.399(4) . ?
C3 C2 1.380(4) . ?
C3 C4 1.394(4) . ?
C2 C1 1.388(4) . ?
C2 C8 1.494(4) . ?
C19 C20 1.375(4) . ?
C19 C24 1.492(4) . ?
C9 C10 1.527(4) . ?
C5 C4 1.397(4) . ?
C5 C6 1.390(4) . ?
C23 C22 1.399(4) . ?
C22 C21 1.393(4) . ?
C6 C1 1.386(4) . ?
C1 C7 1.484(4) . ?
C21 C20 1.400(4) . ?
C15 C14 1.526(4) . ?
C15 C16 1.524(4) . ?
C14 C13 1.516(4) . ?
C16 N2 1.463(4) . ?
N2 C17 1.392(4) . ?
N2 C24 1.399(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co2 O5 180.0 . 3_566 ?
O6 Co2 O5 91.30(7) . 3_566 ?
O6 Co2 O5 88.70(7) 3_566 3_566 ?
O6 Co2 O5 91.30(7) 3_566 . ?
O6 Co2 O5 88.70(7) . . ?
O6 Co2 O6 180.00(5) 3_566 . ?
O4 Co2 O5 92.44(7) 3_566 . ?
O4 Co2 O5 87.56(7) 3_566 3_566 ?
O4 Co2 O5 92.44(7) . 3_566 ?
O4 Co2 O5 87.56(7) . . ?
O4 Co2 O6 87.95(8) 3_566 3_566 ?
O4 Co2 O6 92.05(8) 3_566 . ?
O4 Co2 O6 87.94(8) . . ?
O4 Co2 O6 92.05(8) . 3_566 ?
O4 Co2 O4 180.0 3_566 . ?
O8 Co1 O8 180.00(5) . 3_666 ?
O8 Co1 O5 87.87(7) . . ?
O8 Co1 O5 92.13(7) . 3_666 ?
O8 Co1 O5 92.13(7) 3_666 . ?
O8 Co1 O5 87.87(7) 3_666 3_666 ?
O5 Co1 O5 180.0 . 3_666 ?
O3 Co1 O8 89.02(8) . 3_666 ?
O3 Co1 O8 90.98(8) . . ?
O3 Co1 O8 90.98(8) 3_666 3_666 ?
O3 Co1 O8 89.02(8) 3_666 . ?
O3 Co1 O5 86.00(8) 3_666 3_666 ?
O3 Co1 O5 85.99(8) . . ?
O3 Co1 O5 94.00(8) 3_666 . ?
O3 Co1 O5 94.01(8) . 3_666 ?
O3 Co1 O3 180.00(4) . 3_666 ?
Co1 O5 Co2 121.23(8) . . ?
C12 O3 Co1 141.15(19) . . ?
C13 O6 Co2 128.34(17) . . ?
C12 O4 Co2 139.65(18) . . ?
C12 C11 C10 116.6(2) . . ?
C19 C18 C17 108.3(2) . . ?
C23 C18 C19 121.3(3) . . ?
C23 C18 C17 130.3(3) . . ?
C7 N1 C9 123.5(2) . . ?
C7 N1 C8 111.9(2) . . ?
C8 N1 C9 124.1(2) . . ?
C2 C3 C4 117.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C8 130.7(3) . . ?
C1 C2 C8 107.9(2) . . ?
C18 C19 C24 107.8(2) . . ?
C20 C19 C18 122.5(3) . . ?
C20 C19 C24 129.6(3) . . ?
N1 C9 C10 110.1(2) . . ?
C6 C5 C4 121.7(3) . . ?
C18 C23 C22 117.1(3) . . ?
C3 C4 C5 120.9(3) . . ?
C21 C22 C23 121.3(3) . . ?
C1 C6 C5 116.4(3) . . ?
C2 C1 C7 108.4(2) . . ?
C6 C1 C2 122.3(3) . . ?
C6 C1 C7 129.4(3) . . ?
C22 C21 C20 121.1(3) . . ?
C16 C15 C14 113.2(2) . . ?
C11 C10 C9 113.4(2) . . ?
C13 C14 C15 113.9(2) . . ?
N2 C16 C15 114.5(2) . . ?
C17 N2 C16 124.3(2) . . ?
C17 N2 C24 111.8(2) . . ?
C24 N2 C16 122.5(2) . . ?
O9 C17 C18 129.2(3) . . ?
O9 C17 N2 124.7(3) . . ?
N2 C17 C18 106.1(2) . . ?
O6 C13 C14 116.0(2) . . ?
O7 C13 O6 123.7(3) . . ?
O7 C13 C14 120.3(2) . . ?
O1 C7 N1 124.1(3) . . ?
O1 C7 C1 129.9(3) . . ?
N1 C7 C1 106.0(2) . . ?
C19 C20 C21 116.7(3) . . ?
O2 C8 N1 125.3(3) . . ?
O2 C8 C2 129.0(3) . . ?
N1 C8 C2 105.7(2) . . ?
O3 C12 O4 127.1(3) . . ?
O3 C12 C11 114.8(2) . . ?
O4 C12 C11 118.0(2) . . ?
O10 C24 C19 129.1(3) . . ?
O10 C24 N2 124.8(3) . . ?
N2 C24 C19 106.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.544
