# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2471973'
loop_
_audit_author_name
_audit_author_address
'Prof. Shaikh M.Mobin'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2025-07-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        3D-PL-MOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H24 Co2 N4 O9'
_chemical_formula_weight         834.50

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   26.3002(12)
_cell_length_b                   13.6647(7)
_cell_length_c                   17.4818(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6282.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4767
_cell_measurement_theta_min      3.1560
_cell_measurement_theta_max      26.6260

_exptl_crystal_description       block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.38293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.223
_oxdiff_exptl_absorpt_empirical_full_max 2.127
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            23896
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.171
_diffrn_reflns_theta_max         29.147
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.628
_diffrn_reflns_point_group_measured_fraction_full 0.728
_reflns_number_total             10628
_reflns_number_gt                6484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.420
_reflns_Friedel_fraction_max     0.384
_reflns_Friedel_fraction_full    0.476

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Shelx97
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.463(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10628
_refine_ls_number_parameters     514
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.959
_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 0.39197(3) 0.51618(6) 0.61269(7) 0.0366(3) Uani 1 1 d . . . . .
Co2 Co 0.35776(3) 0.44592(6) 0.39185(6) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.44618(17) 0.5328(3) 0.5308(4) 0.0498(16) Uani 1 1 d . . . . .
O2 O 0.43064(16) 0.4496(3) 0.4236(3) 0.0418(14) Uani 1 1 d . . . . .
O3 O 0.44822(17) 0.5183(3) 0.7010(3) 0.0383(12) Uani 1 1 d . . . . .
O4 O 0.36897(18) 0.4945(4) 0.7312(3) 0.0607(17) Uani 1 1 d . . . . .
O5 O 0.30240(15) 0.4383(3) 0.4671(3) 0.0377(12) Uani 1 1 d . . . . .
O6 O 0.31915(15) 0.5114(3) 0.5801(4) 0.0493(16) Uani 1 1 d . . . . .
O7 O 0.70006(15) 0.5563(4) 0.7970(4) 0.0468(15) Uani 1 1 d . . . . .
O8 O 0.62030(17) 0.5623(3) 0.7671(4) 0.0463(14) Uani 1 1 d . . . . .
O101 O 0.5286(2) 0.6528(8) 0.7020(7) 0.071(4) Uani 0.5 1 d G . P . .
H10A H 0.499281 0.641446 0.720268 0.106 Uiso 0.5 1 d G U P . .
H10B H 0.523718 0.659763 0.654265 0.106 Uiso 0.5 1 d G U P . .
O102 O 0.2907(3) 0.5544(8) 0.8172(8) 0.082(5) Uani 0.5 1 d G . P . .
H10C H 0.315759 0.538733 0.788977 0.123 Uiso 0.5 1 d G U P . .
H10D H 0.290423 0.511156 0.852179 0.123 Uiso 0.5 1 d G U P . .
N1 N 0.3607(2) 0.2893(4) 0.3919(5) 0.0478(18) Uani 1 1 d . . . . .
N2 N 0.35618(19) 0.5992(4) 0.3875(4) 0.0406(15) Uani 1 1 d . . . . .
N3 N 0.3957(2) 0.3593(4) 0.6099(4) 0.0446(16) Uani 1 1 d . . . . .
N4 N 0.3866(2) 0.6732(4) 0.6158(5) 0.0438(17) Uani 1 1 d . . . . .
C1 C 0.4571(2) 0.5077(5) 0.4647(5) 0.0318(17) Uani 1 1 d . . . . .
C2 C 0.5094(2) 0.5333(5) 0.4299(5) 0.0379(18) Uani 1 1 d . . . . .
C3 C 0.5221(2) 0.5020(6) 0.3583(5) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.499872 0.463151 0.330149 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5702(2) 0.5299(5) 0.3274(5) 0.0351(17) Uani 1 1 d . . . . .
C5 C 0.4160(3) 0.4947(5) 0.7492(5) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.6013(3) 0.5885(5) 0.3706(5) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.633021 0.604865 0.350720 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5880(2) 0.6261(4) 0.4442(5) 0.0322(17) Uani 1 1 d . . . . .
C8 C 0.5405(2) 0.5957(4) 0.4716(5) 0.0373(18) Uani 1 1 d . . . . .
H8 H 0.529501 0.617986 0.519021 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6229(3) 0.6986(5) 0.4880(5) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.642314 0.737399 0.451820 0.058 Uiso 1 1 calc R U . . .
H9B H 0.602378 0.742694 0.518587 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6586(2) 0.6422(5) 0.5390(6) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.7046(2) 0.6129(4) 0.5138(5) 0.0356(17) Uani 1 1 d . . . . .
H11 H 0.714464 0.624292 0.463525 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7373(2) 0.5652(5) 0.5646(6) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.2903(2) 0.4603(5) 0.5330(5) 0.0386(18) Uani 1 1 d . . . . .
C14 C 0.7266(3) 0.5528(4) 0.6364(4) 0.0331(17) Uani 1 1 d . . . . .
H14 H 0.750756 0.526358 0.669354 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6805(3) 0.5785(5) 0.6632(5) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.6658(3) 0.5635(4) 0.7463(6) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.64560(19) 0.6270(5) 0.6176(5) 0.0403(19) Uani 1 1 d . . . . .
H17 H 0.614838 0.649042 0.637416 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4353(3) 0.3075(5) 0.5759(7) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.460666 0.344959 0.553051 0.095 Uiso 1 1 calc R U . . .
C31 C 0.4415(3) 0.2086(5) 0.5722(6) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.470569 0.179822 0.552036 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4007(3) 0.1533(6) 0.6009(6) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.3584(3) 0.2036(5) 0.6302(8) 0.078(4) Uani 1 1 d . . . . .
H33 H 0.330378 0.169292 0.648525 0.094 Uiso 1 1 calc R U . . .
C34 C 0.3590(3) 0.3039(5) 0.6314(6) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.329898 0.334906 0.649618 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4034(4) 0.0429(4) 0.5934(5) 0.079(4) Uani 1 1 d . . . . .
C36 C 0.3720(3) -0.0176(5) 0.6196(7) 0.067(3) Uani 1 1 d . . . . .
C37 C 0.3808(3) -0.1239(5) 0.6114(6) 0.059(3) Uani 1 1 d . . . . .
C38 C 0.3401(4) -0.1834(6) 0.6389(10) 0.143(7) Uani 1 1 d . . . . .
H38 H 0.310731 -0.156663 0.659967 0.171 Uiso 1 1 calc R U . . .
C39 C 0.3471(3) 0.7167(5) 0.6324(8) 0.100(5) Uani 1 1 d . . . . .
H39 H 0.318690 0.677917 0.641464 0.120 Uiso 1 1 calc R U . . .
C40 C 0.4203(3) -0.1700(5) 0.5862(7) 0.080(4) Uani 1 1 d . . . . .
H40 H 0.447599 -0.134148 0.567417 0.095 Uiso 1 1 calc R U . . .
C41 C 0.4231(3) 0.7313(5) 0.5863(8) 0.097(5) Uani 1 1 d . . . . .
H41 H 0.451710 0.701896 0.564916 0.116 Uiso 1 1 calc R U . . .
C18 C 0.4028(3) 0.2462(5) 0.3731(8) 0.088(5) Uani 1 1 d . . . . .
H18 H 0.430341 0.285755 0.360287 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4101(4) 0.1445(5) 0.3706(8) 0.095(5) Uani 1 1 d . . . . .
H19 H 0.441579 0.118367 0.357837 0.113 Uiso 1 1 calc R U . . .
C20 C 0.3691(5) 0.0833(5) 0.3878(8) 0.103(4) Uani 1 1 d . . . . .
C21 C 0.3270(4) 0.1314(5) 0.4226(9) 0.116(6) Uani 1 1 d . . . . .
H21 H 0.303398 0.095206 0.450396 0.139 Uiso 1 1 calc R U . . .
C22 C 0.3207(4) 0.2365(8) 0.4150(7) 0.097(4) Uani 1 1 d . . . . .
H22 H 0.289722 0.266215 0.425964 0.117 Uiso 1 1 calc R U . . .
C27 C 0.3178(4) 0.6550(5) 0.4150(6) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.290535 0.621278 0.436409 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3952(4) 0.6546(5) 0.3582(7) 0.077(4) Uani 1 1 d . . . . .
H29 H 0.422447 0.620775 0.336880 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3707(8) -0.0241(6) 0.3813(9) 0.185(9) Uani 1 1 d . . . . .
C26 C 0.3142(5) 0.7502(6) 0.4153(7) 0.101(4) Uani 1 1 d . U . . .
C28 C 0.3981(4) 0.7544(10) 0.3572(10) 0.133(6) Uani 1 1 d . U . . .
C24 C 0.3380(6) 0.9261(11) 0.4088(13) 0.069(6) Uiso 0.56(2) 1 d D U P A 1
C25 C 0.3440(7) 0.8065(9) 0.3872(10) 0.041(4) Uiso 0.56(2) 1 d D U P A 1
C24A C 0.3683(11) 0.8976(18) 0.346(2) 0.118(12) Uiso 0.44(2) 1 d D U P A 2
C25A C 0.3697(7) 0.8001(9) 0.3863(10) 0.026(4) Uiso 0.44(2) 1 d D U P A 2


_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 O6 1.999(4) . ?
Co1 O1 2.033(6) . ?
Co1 O3 2.139(5) . ?
Co1 N3 2.147(5) . ?
Co1 N4 2.151(5) . ?
Co1 O4 2.178(6) . ?
Co1 C5 2.486(10) . ?
Co2 O5 1.965(5) . ?
Co2 O2 1.996(4) . ?
Co2 N2 2.096(5) . ?
Co2 N1 2.141(5) . ?
Co2 O7 2.250(5) 2_664 ?
Co2 O8 2.259(6) 2_664 ?
O1 C1 1.238(9) . ?
O2 C1 1.278(8) . ?
O3 C5 1.238(9) . ?
O4 C5 1.275(8) . ?
O5 C13 1.233(9) . ?
O6 C13 1.320(8) . ?
O7 C16 1.269(10) . ?
O8 C16 1.249(8) . ?
O101 H10A 0.8499 . ?
O101 H10B 0.8500 . ?
O102 H10C 0.8500 . ?
O102 H10D 0.8501 . ?
N1 C18 1.298(9) . ?
N1 C22 1.339(10) . ?
N2 C27 1.354(9) . ?
N2 C29 1.376(10) . ?
N3 C34 1.284(8) . ?
N3 C30 1.392(9) . ?
N4 C39 1.232(9) . ?
N4 C41 1.349(10) . ?
C1 C2 1.544(10) . ?
C2 C3 1.364(11) . ?
C2 C8 1.389(8) . ?
C3 C4 1.428(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(10) . ?
C4 C5 1.454(11) 2_664 ?
C6 C7 1.430(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(8) . ?
C7 C9 1.553(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.506(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.350(9) . ?
C10 C17 1.432(12) . ?
C11 C12 1.397(10) . ?
C11 H11 0.9300 . ?
C12 C14 1.298(11) . ?
C12 C13 1.538(9) 3_565 ?
C14 C15 1.347(9) . ?
C14 H14 0.9300 . ?
C15 C17 1.384(9) . ?
C15 C16 1.517(12) . ?
C17 H17 0.9300 . ?
C30 C31 1.363(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(11) . ?
C32 C35 1.515(9) . ?
C33 C34 1.372(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.255(11) . ?
C36 C37 1.478(10) . ?
C37 C40 1.291(10) . ?
C37 C38 1.429(12) . ?
C38 C39 1.381(10) 1_545 ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.351(10) 1_545 ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C18 C19 1.403(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(15) . ?
C20 C23 1.473(11) . ?
C21 C22 1.452(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C27 C26 1.304(9) . ?
C27 H27 0.9300 . ?
C29 C28 1.365(13) . ?
C29 H29 0.9300 . ?
C23 C24 1.20(2) 1_545 ?
C23 C24A 1.24(3) 1_545 ?
C26 C25 1.202(17) . ?
C26 C25A 1.69(2) . ?
C28 C25A 1.10(2) . ?
C28 C25 1.68(2) . ?
C24 C25 1.684(16) . ?
C24A C25A 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O1 118.4(3) . . ?
O6 Co1 O3 150.3(2) . . ?
O1 Co1 O3 91.3(2) . . ?
O6 Co1 N3 90.3(2) . . ?
O1 Co1 N3 93.6(2) . . ?
O3 Co1 N3 89.9(2) . . ?
O6 Co1 N4 88.7(2) . . ?
O1 Co1 N4 87.3(2) . . ?
O3 Co1 N4 90.8(2) . . ?
N3 Co1 N4 178.9(2) . . ?
O6 Co1 O4 90.0(2) . . ?
O1 Co1 O4 151.6(2) . . ?
O3 Co1 O4 60.48(18) . . ?
N3 Co1 O4 84.2(3) . . ?
N4 Co1 O4 95.4(3) . . ?
O6 Co1 C5 120.8(3) . . ?
O1 Co1 C5 120.7(2) . . ?
O3 Co1 C5 29.87(18) . . ?
N3 Co1 C5 83.8(3) . . ?
N4 Co1 C5 96.3(3) . . ?
O4 Co1 C5 30.8(2) . . ?
O5 Co2 O2 121.8(2) . . ?
O5 Co2 N2 93.6(2) . . ?
O2 Co2 N2 90.21(18) . . ?
O5 Co2 N1 88.5(2) . . ?
O2 Co2 N1 89.48(19) . . ?
N2 Co2 N1 177.7(3) . . ?
O5 Co2 O7 89.54(19) . 2_664 ?
O2 Co2 O7 148.7(2) . 2_664 ?
N2 Co2 O7 88.5(2) . 2_664 ?
N1 Co2 O7 90.6(2) . 2_664 ?
O5 Co2 O8 146.42(19) . 2_664 ?
O2 Co2 O8 91.4(2) . 2_664 ?
N2 Co2 O8 91.1(2) . 2_664 ?
N1 Co2 O8 86.7(3) . 2_664 ?
O7 Co2 O8 57.35(18) 2_664 2_664 ?
C1 O1 Co1 142.1(5) . . ?
C1 O2 Co2 134.1(4) . . ?
C5 O3 Co1 90.8(5) . . ?
C5 O4 Co1 88.0(5) . . ?
C13 O5 Co2 143.6(4) . . ?
C13 O6 Co1 138.2(4) . . ?
C16 O7 Co2 92.0(4) . 2_665 ?
C16 O8 Co2 92.1(6) . 2_665 ?
H10A O101 H10B 104.5 . . ?
H10C O102 H10D 104.5 . . ?
C18 N1 C22 120.2(8) . . ?
C18 N1 Co2 119.0(5) . . ?
C22 N1 Co2 120.7(6) . . ?
C27 N2 C29 112.3(7) . . ?
C27 N2 Co2 124.4(5) . . ?
C29 N2 Co2 123.3(5) . . ?
C34 N3 C30 112.9(6) . . ?
C34 N3 Co1 123.2(5) . . ?
C30 N3 Co1 123.5(5) . . ?
C39 N4 C41 114.0(6) . . ?
C39 N4 Co1 122.9(5) . . ?
C41 N4 Co1 122.0(5) . . ?
O1 C1 O2 124.8(7) . . ?
O1 C1 C2 120.8(7) . . ?
O2 C1 C2 113.8(7) . . ?
C3 C2 C8 122.0(7) . . ?
C3 C2 C1 120.6(6) . . ?
C8 C2 C1 117.2(7) . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C6 C4 C3 118.5(7) . . ?
C6 C4 C5 120.2(7) . 2_664 ?
C3 C4 C5 121.0(7) . 2_664 ?
O3 C5 O4 119.8(8) . . ?
O3 C5 C4 121.9(7) . 2_665 ?
O4 C5 C4 118.3(7) . 2_665 ?
O3 C5 Co1 59.4(4) . . ?
O4 C5 Co1 61.1(5) . . ?
C4 C5 Co1 173.4(5) 2_665 . ?
C4 C6 C7 124.0(6) . . ?
C4 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C8 C7 C6 114.8(6) . . ?
C8 C7 C9 123.3(7) . . ?
C6 C7 C9 121.9(6) . . ?
C2 C8 C7 121.9(7) . . ?
C2 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C7 109.4(6) . . ?
C10 C9 H9A 109.8 . . ?
C7 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C7 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C17 118.9(8) . . ?
C11 C10 C9 121.2(9) . . ?
C17 C10 C9 119.6(6) . . ?
C10 C11 C12 118.9(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C14 C12 C11 122.8(7) . . ?
C14 C12 C13 120.9(8) . 3_565 ?
C11 C12 C13 115.8(8) . 3_565 ?
O5 C13 O6 124.3(6) . . ?
O5 C13 C12 121.0(7) . 3_465 ?
O6 C13 C12 114.6(7) . 3_465 ?
C12 C14 C15 119.8(7) . . ?
C12 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C17 121.4(7) . . ?
C14 C15 C16 121.8(7) . . ?
C17 C15 C16 116.5(7) . . ?
O8 C16 O7 118.5(9) . . ?
O8 C16 C15 121.6(9) . . ?
O7 C16 C15 119.9(6) . . ?
C15 C17 C10 117.7(6) . . ?
C15 C17 H17 121.2 . . ?
C10 C17 H17 121.2 . . ?
C31 C30 N3 127.8(8) . . ?
C31 C30 H30 116.1 . . ?
N3 C30 H30 116.1 . . ?
C30 C31 C32 115.3(8) . . ?
C30 C31 H31 122.4 . . ?
C32 C31 H31 122.4 . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 C35 123.7(8) . . ?
C31 C32 C35 118.0(8) . . ?
C34 C33 C32 119.1(7) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N3 C34 C33 126.4(7) . . ?
N3 C34 H34 116.8 . . ?
C33 C34 H34 116.8 . . ?
C36 C35 C32 126.4(9) . . ?
C35 C36 C37 120.6(8) . . ?
C40 C37 C38 116.1(7) . . ?
C40 C37 C36 129.7(8) . . ?
C38 C37 C36 114.1(8) . . ?
C39 C38 C37 115.7(9) 1_545 . ?
C39 C38 H38 122.1 1_545 . ?
C37 C38 H38 122.1 . . ?
N4 C39 C38 127.5(8) . 1_565 ?
N4 C39 H39 116.2 . . ?
C38 C39 H39 116.2 1_565 . ?
C37 C40 C41 122.1(8) . 1_545 ?
C37 C40 H40 118.9 . . ?
C41 C40 H40 118.9 1_545 . ?
N4 C41 C40 123.2(7) . 1_565 ?
N4 C41 H41 118.4 . . ?
C40 C41 H41 118.4 1_565 . ?
N1 C18 C19 125.0(9) . . ?
N1 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C20 C19 C18 118.8(9) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 114.5(7) . . ?
C19 C20 C23 123.9(13) . . ?
C21 C20 C23 121.1(12) . . ?
C20 C21 C22 120.4(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N1 C22 C21 118.1(10) . . ?
N1 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C26 C27 N2 128.0(10) . . ?
C26 C27 H27 116.0 . . ?
N2 C27 H27 116.0 . . ?
C28 C29 N2 126.6(10) . . ?
C28 C29 H29 116.7 . . ?
N2 C29 H29 116.7 . . ?
C24 C23 C24A 71.0(16) 1_545 1_545 ?
C24 C23 C20 120.9(17) 1_545 . ?
C24A C23 C20 153.8(19) 1_545 . ?
C25 C26 C27 126.2(12) . . ?
C27 C26 C25A 109.9(10) . . ?
C25A C28 C29 121.7(14) . . ?
C29 C28 C25 111.9(10) . . ?
C23 C24 C25 113.2(15) 1_565 . ?
C26 C25 C28 114.2(11) . . ?
C26 C25 C24 117.9(13) . . ?
C28 C25 C24 124.2(12) . . ?
C23 C24A C25A 122(3) 1_565 . ?
C28 C25A C24A 107.6(19) . . ?
C28 C25A C26 119.8(12) . . ?
C24A C25A C26 118.4(15) . . ?

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 O1 C1 O2 -2.0(12) . . . . ?
Co1 O1 C1 C2 -172.6(5) . . . . ?
Co2 O2 C1 O1 53.1(10) . . . . ?
Co2 O2 C1 C2 -135.7(6) . . . . ?
O1 C1 C2 C3 177.2(7) . . . . ?
O2 C1 C2 C3 5.7(10) . . . . ?
O1 C1 C2 C8 -8.1(10) . . . . ?
O2 C1 C2 C8 -179.7(6) . . . . ?
C8 C2 C3 C4 3.7(12) . . . . ?
C1 C2 C3 C4 178.1(6) . . . . ?
C2 C3 C4 C6 -1.1(11) . . . . ?
C2 C3 C4 C5 -175.0(7) . . . 2_664 ?
Co1 O3 C5 O4 -9.7(7) . . . . ?
Co1 O3 C5 C4 172.4(6) . . . 2_665 ?
Co1 O4 C5 O3 9.5(7) . . . . ?
Co1 O4 C5 C4 -172.5(6) . . . 2_665 ?
C3 C4 C6 C7 -1.9(11) . . . . ?
C5 C4 C6 C7 172.1(7) 2_664 . . . ?
C4 C6 C7 C8 2.2(11) . . . . ?
C4 C6 C7 C9 -175.2(7) . . . . ?
C3 C2 C8 C7 -3.4(12) . . . . ?
C1 C2 C8 C7 -178.0(6) . . . . ?
C6 C7 C8 C2 0.5(10) . . . . ?
C9 C7 C8 C2 177.8(7) . . . . ?
C8 C7 C9 C10 91.3(8) . . . . ?
C6 C7 C9 C10 -91.5(9) . . . . ?
C7 C9 C10 C11 90.7(8) . . . . ?
C7 C9 C10 C17 -95.3(8) . . . . ?
C17 C10 C11 C12 2.6(10) . . . . ?
C9 C10 C11 C12 176.7(6) . . . . ?
C10 C11 C12 C14 -4.3(11) . . . . ?
C10 C11 C12 C13 -176.4(6) . . . 3_565 ?
Co2 O5 C13 O6 3.6(14) . . . . ?
Co2 O5 C13 C12 179.4(5) . . . 3_465 ?
Co1 O6 C13 O5 -44.3(13) . . . . ?
Co1 O6 C13 C12 139.7(6) . . . 3_465 ?
C11 C12 C14 C15 6.2(12) . . . . ?
C13 C12 C14 C15 178.0(6) 3_565 . . . ?
C12 C14 C15 C17 -6.6(12) . . . . ?
C12 C14 C15 C16 178.7(7) . . . . ?
Co2 O8 C16 O7 2.7(6) 2_665 . . . ?
Co2 O8 C16 C15 -174.2(6) 2_665 . . . ?
Co2 O7 C16 O8 -2.7(6) 2_665 . . . ?
Co2 O7 C16 C15 174.3(5) 2_665 . . . ?
C14 C15 C16 O8 -160.7(6) . . . . ?
C17 C15 C16 O8 24.4(10) . . . . ?
C14 C15 C16 O7 22.4(10) . . . . ?
C17 C15 C16 O7 -152.5(6) . . . . ?
C14 C15 C17 C10 5.0(11) . . . . ?
C16 C15 C17 C10 180.0(6) . . . . ?
C11 C10 C17 C15 -3.1(10) . . . . ?
C9 C10 C17 C15 -177.2(6) . . . . ?
C34 N3 C30 C31 -8.6(16) . . . . ?
Co1 N3 C30 C31 179.0(9) . . . . ?
N3 C30 C31 C32 5.4(17) . . . . ?
C30 C31 C32 C33 0.0(16) . . . . ?
C30 C31 C32 C35 175.7(9) . . . . ?
C31 C32 C33 C34 -1.6(17) . . . . ?
C35 C32 C33 C34 -177.1(10) . . . . ?
C30 N3 C34 C33 6.5(16) . . . . ?
Co1 N3 C34 C33 179.0(9) . . . . ?
C32 C33 C34 N3 -2.1(19) . . . . ?
C33 C32 C35 C36 -8.9(18) . . . . ?
C31 C32 C35 C36 175.6(11) . . . . ?
C32 C35 C36 C37 -176.8(9) . . . . ?
C35 C36 C37 C40 7.6(19) . . . . ?
C35 C36 C37 C38 -175.6(12) . . . . ?
C40 C37 C38 C39 -2.6(19) . . . 1_545 ?
C36 C37 C38 C39 -179.8(12) . . . 1_545 ?
C41 N4 C39 C38 -14(2) . . . 1_565 ?
Co1 N4 C39 C38 177.3(12) . . . 1_565 ?
C38 C37 C40 C41 -0.4(18) . . . 1_545 ?
C36 C37 C40 C41 176.4(12) . . . 1_545 ?
C39 N4 C41 C40 10.3(18) . . . 1_565 ?
Co1 N4 C41 C40 178.7(9) . . . 1_565 ?
C22 N1 C18 C19 3.8(19) . . . . ?
Co2 N1 C18 C19 -180.0(10) . . . . ?
N1 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -13(2) . . . . ?
C18 C19 C20 C23 174.9(12) . . . . ?
C19 C20 C21 C22 21(2) . . . . ?
C23 C20 C21 C22 -167.4(12) . . . . ?
C18 N1 C22 C21 3.5(18) . . . . ?
Co2 N1 C22 C21 -172.6(9) . . . . ?
C20 C21 C22 N1 -16(2) . . . . ?
C29 N2 C27 C26 1.1(16) . . . . ?
Co2 N2 C27 C26 179.2(10) . . . . ?
C27 N2 C29 C28 1.9(16) . . . . ?
Co2 N2 C29 C28 -176.2(11) . . . . ?
C19 C20 C23 C24 167.0(19) . . . 1_545 ?
C21 C20 C23 C24 -4(3) . . . 1_545 ?
C19 C20 C23 C24A -82(6) . . . 1_545 ?
C21 C20 C23 C24A 107(5) . . . 1_545 ?
N2 C27 C26 C25 4(2) . . . . ?
N2 C27 C26 C25A -8.0(17) . . . . ?
N2 C29 C28 C25A 6(3) . . . . ?
N2 C29 C28 C25 -7.0(19) . . . . ?
C27 C26 C25 C28 -9(2) . . . . ?
C27 C26 C25 C24 -168.4(13) . . . . ?
C29 C28 C25 C26 10(2) . . . . ?
C29 C28 C25 C24 168.1(15) . . . . ?
C23 C24 C25 C26 176.7(18) 1_565 . . . ?
C23 C24 C25 C28 20(3) 1_565 . . . ?
C29 C28 C25A C24A -153.6(18) . . . . ?
C29 C28 C25A C26 -14(3) . . . . ?
C23 C24A C25A C28 -131(3) 1_565 . . . ?
C23 C24A C25A C26 89(3) 1_565 . . . ?
C27 C26 C25A C28 15(2) . . . . ?
C27 C26 C25A C24A 150(2) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.060




_exptl_crystal_recrystallization_method Hydrothermal
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2471997'
loop_
_audit_author_name
_audit_author_address
'Prof. Shaikh M.Mobin'
;Indian Institute of Technology, Indore
India
;
_audit_update_record             
;
2025-07-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2D-L-MOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 Co2 N4 O12'
_chemical_formula_weight         894.60

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   22.7562(13)
_cell_length_b                   13.8836(7)
_cell_length_c                   22.7193(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.233(7)
_cell_angle_gamma                90
_cell_volume                     6777.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5610
_cell_measurement_theta_min      3.2250
_cell_measurement_theta_max      26.2920

_exptl_crystal_description       block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_T_min  0.33103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.380
_oxdiff_exptl_absorpt_empirical_full_max 2.843
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            23520
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         29.903
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7766
_reflns_number_gt                2892
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Shelx97

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1937P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7766
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.3838
_refine_ls_wR_factor_gt          0.3267
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.64451(3) 0.74463(5) 0.60588(4) 0.0499(3) Uani 1 1 d . . . . .
O1 O 0.62676(16) 0.7552(2) 0.5107(2) 0.0556(11) Uani 1 1 d . . . . .
O2 O 0.52306(18) 0.7774(4) 0.4673(3) 0.1006(17) Uani 1 1 d . . . . .
O3 O 0.75954(16) 0.7570(2) 0.3773(2) 0.0537(10) Uani 1 1 d . . . . .
O4 O 0.7162(2) 0.7770(5) 0.2736(2) 0.1010(17) Uani 1 1 d . . . . .
O5 O 0.5463(2) 0.7408(3) 0.5897(3) 0.0783(15) Uani 1 1 d . . . . .
H5A H 0.527129 0.746201 0.550801 0.117 Uiso 1 1 d R U . . .
H5B H 0.535646 0.790554 0.605578 0.117 Uiso 1 1 d R U . . .
O6 O 0.6606(2) 0.7365(3) 0.7034(2) 0.0748(14) Uani 1 1 d . . . . .
H6A H 0.699318 0.729341 0.722371 0.112 Uiso 1 1 d R U . . .
H6B H 0.644153 0.685093 0.711050 0.112 Uiso 1 1 d R U . . .
N1 N 0.64530(19) 0.5878(4) 0.5988(2) 0.0614(14) Uani 1 1 d . . . . .
N2 N 0.6457(2) -0.0997(4) 0.6125(3) 0.0704(15) Uani 1 1 d . . . . .
C1 C 0.5764(3) 0.7745(5) 0.4653(3) 0.0738(19) Uani 1 1 d . . . . .
C2 C 0.5871(2) 0.8024(5) 0.4031(3) 0.0706(18) Uani 1 1 d . . . . .
C3 C 0.6432(2) 0.7807(5) 0.3949(3) 0.0695(17) Uani 1 1 d . . . . .
H3 H 0.674765 0.751216 0.426795 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6528(2) 0.8038(5) 0.3371(3) 0.0717(19) Uani 1 1 d . . . . .
C5 C 0.7142(3) 0.7771(5) 0.3268(3) 0.0711(18) Uani 1 1 d . . . . .
C6 C 0.6059(2) 0.8511(4) 0.2904(3) 0.0688(18) Uani 1 1 d . . . . .
H6 H 0.611374 0.864738 0.252448 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5496(2) 0.8787(4) 0.3008(3) 0.0626(16) Uani 1 1 d . . . . .
C8 C 0.500000 0.9380(6) 0.250000 0.099(4) Uani 1 2 d S T P . .
H8A H 0.521549 0.979384 0.229390 0.119 Uiso 0.5 1 calc R U P . .
H8B H 0.478454 0.979391 0.270609 0.119 Uiso 0.5 1 calc R U P . .
C9 C 0.5398(2) 0.8505(4) 0.3560(3) 0.0658(17) Uani 1 1 d . . . . .
H9 H 0.501961 0.863501 0.361666 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6847(3) 0.5281(5) 0.6395(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.715695 0.556650 0.672351 0.105 Uiso 1 1 calc R U . . .
C11 C 0.6841(4) 0.4263(5) 0.6378(4) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.713496 0.389757 0.667642 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6369(3) 0.3836(5) 0.5888(4) 0.0699(18) Uani 1 1 d . . . . .
C13 C 0.5993(3) 0.4410(6) 0.5460(4) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.569201 0.414128 0.511601 0.109 Uiso 1 1 calc R U . . .
C14 C 0.6040(3) 0.5390(5) 0.5517(3) 0.0720(18) Uani 1 1 d . . . . .
H14 H 0.576344 0.575308 0.520242 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6290(4) 0.2774(8) 0.5839(4) 0.107(3) Uani 1 1 d . . . . .
H15 H 0.596540 0.253421 0.550443 0.128 Uiso 1 1 calc R U . . .
C16 C 0.6649(4) 0.2136(7) 0.6237(4) 0.095(2) Uani 1 1 d . . . . .
H16 H 0.697910 0.237887 0.656615 0.114 Uiso 1 1 calc R U . . .
C17 C 0.6566(3) 0.1034(6) 0.6201(4) 0.082(2) Uani 1 1 d . . . . .
C18 C 0.7031(4) 0.0477(5) 0.6580(4) 0.097(3) Uani 1 1 d . . . . .
H18 H 0.738315 0.075570 0.686214 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6966(4) -0.0504(6) 0.6533(4) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.728662 -0.087365 0.679558 0.118 Uiso 1 1 calc R U . . .
C20 C 0.6047(3) 0.0572(5) 0.5736(4) 0.098(3) Uani 1 1 d . . . . .
H20 H 0.574164 0.094350 0.545544 0.118 Uiso 1 1 calc R U . . .
C21 C 0.6005(3) -0.0427(5) 0.5710(4) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.566956 -0.071827 0.541119 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.069(4) . ?
Co1 O3 2.089(4) 7_666 ?
Co1 O6 2.127(5) . ?
Co1 O5 2.143(4) . ?
Co1 N2 2.166(6) 1_565 ?
Co1 N1 2.183(5) . ?
O1 C1 1.293(7) . ?
O2 C1 1.231(7) . ?
O3 C5 1.296(7) . ?
O4 C5 1.224(8) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8499 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8501 . ?
N1 C10 1.342(8) . ?
N1 C14 1.352(7) . ?
N2 C21 1.391(8) . ?
N2 C19 1.401(9) . ?
C1 C2 1.559(9) . ?
C2 C3 1.383(7) . ?
C2 C9 1.411(8) . ?
C3 C4 1.436(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.397(8) . ?
C4 C5 1.536(8) . ?
C6 C7 1.431(8) . ?
C6 H6 0.9300 . ?
C7 C9 1.399(8) . ?
C7 C8 1.557(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C10 C11 1.413(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.330(10) . ?
C12 C15 1.485(11) . ?
C13 C14 1.367(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.336(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.540(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(10) . ?
C17 C20 1.449(11) . ?
C18 C19 1.370(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.390(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 91.37(15) . 7_666 ?
O1 Co1 O6 178.34(14) . . ?
O3 Co1 O6 89.93(18) 7_666 . ?
O1 Co1 O5 89.36(19) . . ?
O3 Co1 O5 177.90(14) 7_666 . ?
O6 Co1 O5 89.4(2) . . ?
O1 Co1 N2 89.72(17) . 1_565 ?
O3 Co1 N2 90.54(15) 7_666 1_565 ?
O6 Co1 N2 89.24(18) . 1_565 ?
O5 Co1 N2 91.44(16) . 1_565 ?
O1 Co1 N1 89.86(16) . . ?
O3 Co1 N1 88.24(14) 7_666 . ?
O6 Co1 N1 91.20(17) . . ?
O5 Co1 N1 89.79(15) . . ?
N2 Co1 N1 178.70(18) 1_565 . ?
C1 O1 Co1 131.7(4) . . ?
C5 O3 Co1 130.0(4) . 7_666 ?
Co1 O5 H5A 108.9 . . ?
Co1 O5 H5B 109.5 . . ?
H5A O5 H5B 104.5 . . ?
Co1 O6 H6A 109.1 . . ?
Co1 O6 H6B 108.7 . . ?
H6A O6 H6B 104.5 . . ?
C10 N1 C14 111.6(6) . . ?
C10 N1 Co1 125.9(5) . . ?
C14 N1 Co1 122.5(4) . . ?
C21 N2 C19 115.9(6) . . ?
C21 N2 Co1 122.1(5) . 1_545 ?
C19 N2 Co1 121.5(5) . 1_545 ?
O2 C1 O1 127.1(7) . . ?
O2 C1 C2 118.4(6) . . ?
O1 C1 C2 114.4(5) . . ?
C3 C2 C9 120.5(6) . . ?
C3 C2 C1 119.7(5) . . ?
C9 C2 C1 119.8(5) . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C4 C3 119.5(6) . . ?
C6 C4 C5 120.2(7) . . ?
C3 C4 C5 120.3(5) . . ?
O4 C5 O3 126.7(6) . . ?
O4 C5 C4 118.8(6) . . ?
O3 C5 C4 114.5(6) . . ?
C4 C6 C7 120.1(6) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C9 C7 C6 119.2(5) . . ?
C9 C7 C8 121.5(5) . . ?
C6 C7 C8 119.3(5) . . ?
C7 C8 C7 116.2(7) . 2_655 ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 2_655 . ?
C7 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 2_655 . ?
H8A C8 H8B 107.4 . . ?
C7 C9 C2 120.4(5) . . ?
C7 C9 H9 119.8 . . ?
C2 C9 H9 119.8 . . ?
N1 C10 C11 127.0(7) . . ?
N1 C10 H10 116.5 . . ?
C11 C10 H10 116.5 . . ?
C12 C11 C10 116.3(7) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C13 C12 C11 118.0(7) . . ?
C13 C12 C15 120.5(7) . . ?
C11 C12 C15 121.5(7) . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 125.9(7) . . ?
N1 C14 H14 117.0 . . ?
C13 C14 H14 117.0 . . ?
C16 C15 C12 125.1(9) . . ?
C16 C15 H15 117.4 . . ?
C12 C15 H15 117.4 . . ?
C15 C16 C17 125.8(9) . . ?
C15 C16 H16 117.1 . . ?
C17 C16 H16 117.1 . . ?
C18 C17 C20 119.0(7) . . ?
C18 C17 C16 118.2(7) . . ?
C20 C17 C16 122.4(7) . . ?
C17 C18 C19 118.3(7) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C18 C19 N2 125.5(7) . . ?
C18 C19 H19 117.2 . . ?
N2 C19 H19 117.2 . . ?
C21 C20 C17 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C17 C20 H20 119.9 . . ?
N2 C21 C20 120.9(7) . . ?
N2 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?

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 O1 C1 O2 -12.1(11) . . . . ?
Co1 O1 C1 C2 164.2(4) . . . . ?
O2 C1 C2 C3 -166.3(7) . . . . ?
O1 C1 C2 C3 17.1(9) . . . . ?
O2 C1 C2 C9 14.3(10) . . . . ?
O1 C1 C2 C9 -162.3(6) . . . . ?
C9 C2 C3 C4 -2.4(10) . . . . ?
C1 C2 C3 C4 178.3(6) . . . . ?
C2 C3 C4 C6 2.2(10) . . . . ?
C2 C3 C4 C5 -178.1(6) . . . . ?
Co1 O3 C5 O4 19.4(11) 7_666 . . . ?
Co1 O3 C5 C4 -160.3(4) 7_666 . . . ?
C6 C4 C5 O4 -16.9(10) . . . . ?
C3 C4 C5 O4 163.4(7) . . . . ?
C6 C4 C5 O3 162.9(6) . . . . ?
C3 C4 C5 O3 -16.8(9) . . . . ?
C3 C4 C6 C7 1.7(9) . . . . ?
C5 C4 C6 C7 -178.0(5) . . . . ?
C4 C6 C7 C9 -5.4(8) . . . . ?
C4 C6 C7 C8 175.6(6) . . . . ?
C9 C7 C8 C7 -89.7(5) . . . 2_655 ?
C6 C7 C8 C7 89.3(5) . . . 2_655 ?
C6 C7 C9 C2 5.3(8) . . . . ?
C8 C7 C9 C2 -175.7(6) . . . . ?
C3 C2 C9 C7 -1.4(9) . . . . ?
C1 C2 C9 C7 177.9(6) . . . . ?
C14 N1 C10 C11 -2.8(10) . . . . ?
Co1 N1 C10 C11 176.4(6) . . . . ?
N1 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 C13 4.2(10) . . . . ?
C10 C11 C12 C15 -176.3(7) . . . . ?
C11 C12 C13 C14 -3.9(11) . . . . ?
C15 C12 C13 C14 176.6(7) . . . . ?
C10 N1 C14 C13 3.2(9) . . . . ?
Co1 N1 C14 C13 -176.0(6) . . . . ?
C12 C13 C14 N1 0.0(12) . . . . ?
C13 C12 C15 C16 178.8(9) . . . . ?
C11 C12 C15 C16 -0.6(13) . . . . ?
C12 C15 C16 C17 178.7(7) . . . . ?
C15 C16 C17 C18 169.0(9) . . . . ?
C15 C16 C17 C20 -4.2(13) . . . . ?
C20 C17 C18 C19 -4.5(12) . . . . ?
C16 C17 C18 C19 -178.0(8) . . . . ?
C17 C18 C19 N2 0.1(14) . . . . ?
C21 N2 C19 C18 4.1(11) . . . . ?
Co1 N2 C19 C18 175.8(7) 1_545 . . . ?
C18 C17 C20 C21 4.6(11) . . . . ?
C16 C17 C20 C21 177.8(7) . . . . ?
C19 N2 C21 C20 -3.9(10) . . . . ?
Co1 N2 C21 C20 -175.5(5) 1_545 . . . ?
C17 C20 C21 N2 -0.2(11) . . . . ?

_refine_diff_density_max         1.541
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.114




_exptl_crystal_recrystallization_method Hydrothermal
