# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_PUC-9
_database_code_depnum_ccdc_archive 'CCDC 2402336'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;Panjab University, Chandigarh
India
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H19 Co N7 O10, C3 H7 N O, [+ solvents]'
_chemical_formula_sum            'C34 H19 Co N7 O10'
_chemical_formula_weight         744.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0211(2)
_cell_length_b                   10.1174(4)
_cell_length_c                   20.8976(3)
_cell_angle_alpha                93.905(2)
_cell_angle_beta                 101.679(2)
_cell_angle_gamma                104.872(2)
_cell_volume                     1989.19(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2690
_cell_measurement_theta_min      3.3250
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_preparation       Synthesized
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.359
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  29.00   0.50   20.82    --   -9.79  74.00-156.00   96
  2  ω    -20.00   7.00   0.50   20.82    --   -9.79 -74.00  74.00   54
  3  ω      6.00  31.00   0.50   20.82    --   10.07  74.00-156.00   50
  4  ω    -54.00  -3.00   0.50   20.82    --   10.07 -74.00  74.00  102
  5  ω      3.00  29.00   0.50   20.82    --   -9.79  19.00-120.00   52
  6  ω    -14.00  29.00   0.50   20.82    --   -9.79  19.00-180.00   86
  7  ω    -58.00 -15.00   0.50   20.82    --   -9.79 125.00 120.00   86
  8  ω    -28.00  54.00   0.50   20.82    --   -9.79  57.00 -90.00  164
  9  ω    -20.00  54.00   0.50   20.82    --   -9.79  38.00  30.00  148
 10  ω      4.00  56.00   0.50   20.82    --   10.07-125.00 -60.00  104
 11  ω    -37.00  -6.00   0.50   20.82    --   10.07 125.00-102.18   62
 12  ω    -52.00   2.00   0.50   20.82    --   10.07 -38.00 150.00  108
 13  ω     -7.00  71.00   0.50   20.82    --   10.07  57.00 120.00  156
 14  ω    -30.00   1.00   0.50   20.82    --   10.07 121.00  16.70   62
 15  ω     10.00  35.00   0.50   20.82    --   10.07 -99.00  30.00   50
 16  ω    -10.00  43.00   0.50   20.82    --   10.07 -99.00 -30.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0611418000
_diffrn_orient_matrix_UB_12      0.0060300000
_diffrn_orient_matrix_UB_13      -0.0222547000
_diffrn_orient_matrix_UB_21      0.0045337000
_diffrn_orient_matrix_UB_22      0.0628686000
_diffrn_orient_matrix_UB_23      0.0186732000
_diffrn_orient_matrix_UB_31      0.0435728000
_diffrn_orient_matrix_UB_32      0.0368616000
_diffrn_orient_matrix_UB_33      -0.0194151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5694
_reflns_number_total             8425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Rigid bond restraints
 C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C3(H3A)
4.b Rotating group:
 N2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), N3(H3), N6(H6), C5(H5), C32(H32), C33(H33), C9(H9), C31(H31),
 C23(H23), C10(H10), C34(H34), C18(H18), C17(H17), C22(H22), C13(H13), C12(H12)
;
_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
Co1 Co -0.11133(3) 0.11014(4) 1.04624(2) 0.03467(14) Uani 1 1 d . . . . .
O1 O 0.09681(17) 0.20361(19) 1.07666(8) 0.0436(5) Uani 1 1 d . . . . .
O4 O 0.68411(18) 0.1098(2) 1.04915(9) 0.0496(5) Uani 1 1 d . . . . .
O3 O 0.83927(18) 0.2841(2) 1.11330(9) 0.0518(5) Uani 1 1 d . . . . .
O2 O 0.17046(19) 0.0683(2) 1.01288(10) 0.0549(5) Uani 1 1 d . . . . .
N1 N -0.1255(2) 0.2251(2) 0.96261(11) 0.0455(6) Uani 1 1 d . . . . .
N7 N -0.0968(2) 1.0013(2) 0.13135(11) 0.0456(6) Uani 1 1 d . . . . .
O10 O -0.2248(3) 0.7467(3) 0.31726(10) 0.0796(7) Uani 1 1 d . . . . .
C7 C 0.4538(2) 0.1906(3) 1.07576(12) 0.0376(6) Uani 1 1 d . . . . .
H7 H 0.435769 0.117261 1.042944 0.045 Uiso 1 1 calc R U . . .
C1 C 0.1927(2) 0.1614(3) 1.05808(12) 0.0334(6) Uani 1 1 d . . . . .
O9 O -0.1466(3) 0.9472(3) 0.43313(11) 0.0845(8) Uani 1 1 d . . . . .
O6 O 0.1207(3) 0.4792(3) 0.72182(11) 0.0836(8) Uani 1 1 d . . . . .
C2 C 0.3421(2) 0.2329(3) 1.09346(12) 0.0382(6) Uani 1 1 d . . . . .
N3 N -0.0594(3) 0.5392(3) 0.78564(11) 0.0685(8) Uani 1 1 d . . . . .
H3 H -0.005385 0.586633 0.821540 0.082 Uiso 1 1 calc R U . . .
N4 N -0.0522(3) 0.5852(3) 0.72459(12) 0.0644(8) Uani 1 1 d . . . . .
C3 C 0.3696(3) 0.3384(3) 1.14379(13) 0.0438(7) Uani 1 1 d . . . . .
H3A H 0.322183 0.395434 1.131012 0.053 Uiso 1 1 d R U . . .
C6 C 0.5922(3) 0.2606(3) 1.10829(13) 0.0415(6) Uani 1 1 d . . . . .
O5 O -0.2461(3) 0.3597(3) 0.73802(12) 0.1037(10) Uani 1 1 d . . . . .
C8 C 0.7114(3) 0.2161(3) 1.08923(14) 0.0422(7) Uani 1 1 d . . . . .
N5 N -0.0002(3) 0.8123(3) 0.42031(13) 0.0716(8) Uani 1 1 d . . . . .
N6 N 0.0088(3) 0.8560(3) 0.35895(13) 0.0786(9) Uani 1 1 d . . . . .
H6 H 0.087430 0.904905 0.352237 0.094 Uiso 1 1 calc R U . . .
O7 O -0.2454(3) 0.6631(3) 0.72389(12) 0.0937(9) Uani 1 1 d . . . . .
C11 C -0.1414(3) 0.3595(3) 0.85035(14) 0.0563(8) Uani 1 1 d . . . . .
C4 C 0.5087(3) 0.4110(3) 1.17596(14) 0.0509(7) Uani 1 1 d . . . . .
C5 C 0.6181(3) 0.3692(3) 1.15718(14) 0.0506(7) Uani 1 1 d . . . . .
H5 H 0.711399 0.415375 1.178036 0.061 Uiso 1 1 calc R U . . .
O8 O 0.1645(3) 0.7016(4) 0.41157(13) 0.1161(11) Uani 1 1 d . . . . .
C20 C -0.0217(4) 0.7189(3) 0.54065(15) 0.0628(9) Uani 1 1 d . . . . .
C26 C -0.0358(4) 0.6701(3) 0.60185(15) 0.0628(9) Uani 1 1 d . . . . .
C19 C 0.0798(4) 0.6918(4) 0.51024(16) 0.0730(10) Uani 1 1 d . . . . .
C15 C 0.0478(4) 0.5475(4) 0.69508(15) 0.0657(9) Uani 1 1 d . . . . .
C14 C -0.1539(4) 0.4179(4) 0.78631(16) 0.0684(10) Uani 1 1 d . . . . .
C32 C 0.0021(4) 1.0511(4) 0.18583(15) 0.0723(10) Uani 1 1 d . . . . .
H32 H 0.074754 1.128945 0.184825 0.087 Uiso 1 1 calc R U . . .
C30 C -0.0984(3) 0.8797(3) 0.24745(15) 0.0604(8) Uani 1 1 d . . . . .
C28 C -0.0902(4) 0.8596(4) 0.45324(16) 0.0701(10) Uani 1 1 d . . . . .
C33 C -0.1949(4) 0.8888(4) 0.13496(16) 0.0806(11) Uani 1 1 d . . . . .
H33 H -0.265674 0.849675 0.097354 0.097 Uiso 1 1 calc R U . . .
C29 C -0.1124(4) 0.8179(4) 0.30987(16) 0.0668(9) Uani 1 1 d . . . . .
C21 C -0.1105(4) 0.7955(4) 0.51351(15) 0.0642(9) Uani 1 1 d . . . . .
C25 C -0.1567(4) 0.6471(4) 0.69588(16) 0.0694(10) Uani 1 1 d . . . . .
C9 C -0.0254(4) 0.3274(4) 0.95511(17) 0.0918(14) Uani 1 1 d . . . . .
H9 H 0.055211 0.356920 0.989285 0.110 Uiso 1 1 calc R U . . .
C27 C 0.0877(4) 0.7331(4) 0.44374(17) 0.0794(11) Uani 1 1 d . . . . .
C24 C -0.1411(4) 0.6930(4) 0.63149(15) 0.0650(9) Uani 1 1 d . . . . .
C31 C 0.0043(4) 0.9951(4) 0.24386(16) 0.0819(12) Uani 1 1 d . . . . .
H31 H 0.076108 1.036026 0.280844 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0593(4) 0.5981(4) 0.63105(15) 0.0663(9) Uani 1 1 d . . . . .
C23 C -0.2301(4) 0.7631(4) 0.60252(17) 0.0856(12) Uani 1 1 d . . . . .
H23 H -0.302684 0.776147 0.621634 0.103 Uiso 1 1 calc R U . . .
C10 C -0.0278(4) 0.3970(4) 0.90036(18) 0.0941(14) Uani 1 1 d . . . . .
H10 H 0.049411 0.469639 0.898463 0.113 Uiso 1 1 calc R U . . .
C34 C -0.1988(4) 0.8253(4) 0.19137(16) 0.0849(12) Uani 1 1 d . . . . .
H34 H -0.270264 0.745424 0.190847 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1704(5) 0.6194(5) 0.53896(18) 0.0943(14) Uani 1 1 d . . . . .
H18 H 0.237908 0.600801 0.517777 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1604(4) 0.5735(5) 0.60075(18) 0.0888(12) Uani 1 1 d . . . . .
H17 H 0.222807 0.526460 0.620669 0.107 Uiso 1 1 calc R U . . .
C22 C -0.2123(4) 0.8170(4) 0.54248(17) 0.0846(12) Uani 1 1 d . . . . .
H22 H -0.271754 0.867521 0.523273 0.102 Uiso 1 1 calc R U . . .
C13 C -0.2361(4) 0.1887(5) 0.9142(2) 0.1164(19) Uani 1 1 d . . . . .
H13 H -0.312355 0.116837 0.917943 0.140 Uiso 1 1 calc R U . . .
C12 C -0.2469(5) 0.2510(5) 0.8576(2) 0.131(2) Uani 1 1 d . U . . .
H12 H -0.327702 0.218018 0.823712 0.157 Uiso 1 1 calc R U . . .
N2 N 0.5347(3) 0.5204(3) 1.22444(14) 0.0750(8) Uani 1 1 d . . . . .
H2A H 0.514853 0.590599 1.206728 0.090 Uiso 1 1 d R U . . .
H2B H 0.482140 0.497769 1.252898 0.090 Uiso 1 1 d 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 2.0044(17) . ?
Co1 O4 2.0621(17) 1_455 ?
Co1 O3 2.387(2) 1_455 ?
Co1 O2 1.997(2) 2_557 ?
Co1 N1 2.165(2) . ?
Co1 N7 2.154(2) 1_546 ?
O1 C1 1.263(3) . ?
O4 C8 1.252(3) . ?
O3 C8 1.268(3) . ?
O2 C1 1.231(3) . ?
N1 C9 1.286(4) . ?
N1 C13 1.293(4) . ?
N7 C32 1.320(4) . ?
N7 C33 1.318(4) . ?
O10 C29 1.217(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.402(3) . ?
C7 C6 1.391(4) . ?
C1 C2 1.495(3) . ?
O9 C28 1.222(4) . ?
O6 C15 1.212(4) . ?
C2 C3 1.379(4) . ?
N3 H3 0.8600 . ?
N3 N4 1.396(3) . ?
N3 C14 1.347(4) . ?
N4 C15 1.395(4) . ?
N4 C25 1.408(4) . ?
C3 H3A 0.8602 . ?
C3 C4 1.401(4) . ?
C6 C8 1.494(4) . ?
C6 C5 1.383(4) . ?
O5 C14 1.217(4) . ?
N5 N6 1.397(3) . ?
N5 C28 1.395(5) . ?
N5 C27 1.378(5) . ?
N6 H6 0.8600 . ?
N6 C29 1.370(4) . ?
O7 C25 1.197(4) . ?
C11 C14 1.494(4) . ?
C11 C10 1.332(4) . ?
C11 C12 1.355(5) . ?
C4 C5 1.388(4) . ?
C4 N2 1.382(4) . ?
C5 H5 0.9300 . ?
O8 C27 1.205(4) . ?
C20 C26 1.422(4) . ?
C20 C19 1.377(5) . ?
C20 C21 1.387(4) . ?
C26 C24 1.386(4) . ?
C26 C16 1.411(4) . ?
C19 C27 1.490(4) . ?
C19 C18 1.379(5) . ?
C15 C16 1.481(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(4) . ?
C30 C29 1.501(4) . ?
C30 C31 1.362(4) . ?
C30 C34 1.356(4) . ?
C28 C21 1.482(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C21 C22 1.341(5) . ?
C25 C24 1.478(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C24 C23 1.353(5) . ?
C31 H31 0.9300 . ?
C16 C17 1.363(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.427(4) . ?
C10 H10 0.9300 . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.415(4) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(5) . ?
C12 H12 0.9300 . ?
N2 H2A 0.8716 . ?
N2 H2B 0.8755 . ?

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 O4 148.04(9) . 1_455 ?
O1 Co1 O3 89.92(7) . 1_455 ?
O1 Co1 N1 91.01(8) . . ?
O1 Co1 N7 88.53(8) . 1_546 ?
O4 Co1 O3 58.13(7) 1_455 1_455 ?
O4 Co1 N1 89.20(8) 1_455 . ?
O4 Co1 N7 90.30(8) 1_455 1_546 ?
O2 Co1 O1 117.73(8) 2_557 . ?
O2 Co1 O4 94.21(8) 2_557 1_455 ?
O2 Co1 O3 152.09(7) 2_557 1_455 ?
O2 Co1 N1 91.43(9) 2_557 . ?
O2 Co1 N7 90.26(9) 2_557 1_546 ?
N1 Co1 O3 91.74(8) . 1_455 ?
N7 Co1 O3 86.60(8) 1_546 1_455 ?
N7 Co1 N1 178.27(9) 1_546 . ?
C1 O1 Co1 124.45(17) . . ?
C8 O4 Co1 98.73(16) . 1_655 ?
C8 O3 Co1 83.32(17) . 1_655 ?
C1 O2 Co1 166.36(18) . 2_557 ?
C9 N1 Co1 124.1(2) . . ?
C9 N1 C13 115.2(3) . . ?
C13 N1 Co1 120.7(2) . . ?
C32 N7 Co1 122.1(2) . 1_564 ?
C33 N7 Co1 122.0(2) . 1_564 ?
C33 N7 C32 115.5(2) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C2 118.6(2) . . ?
O1 C1 C2 116.5(2) . . ?
O2 C1 O1 124.3(2) . . ?
O2 C1 C2 119.1(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
N4 N3 H3 121.2 . . ?
C14 N3 H3 121.2 . . ?
C14 N3 N4 117.7(3) . . ?
N3 N4 C25 117.5(3) . . ?
C15 N4 N3 115.0(3) . . ?
C15 N4 C25 126.9(3) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3A 109.8 . . ?
C7 C6 C8 118.7(3) . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 C8 120.9(2) . . ?
O4 C8 O3 119.8(2) . . ?
O4 C8 C6 119.3(2) . . ?
O3 C8 C6 120.9(3) . . ?
C28 N5 N6 117.0(3) . . ?
C27 N5 N6 116.2(3) . . ?
C27 N5 C28 126.7(3) . . ?
N5 N6 H6 121.3 . . ?
C29 N6 N5 117.5(3) . . ?
C29 N6 H6 121.3 . . ?
C10 C11 C14 125.3(3) . . ?
C10 C11 C12 115.5(3) . . ?
C12 C11 C14 119.0(3) . . ?
C5 C4 C3 117.6(3) . . ?
N2 C4 C3 120.7(3) . . ?
N2 C4 C5 121.8(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C19 C20 C26 120.1(3) . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 C26 118.4(3) . . ?
C24 C26 C20 120.2(3) . . ?
C24 C26 C16 121.4(3) . . ?
C16 C26 C20 118.4(3) . . ?
C20 C19 C27 120.3(3) . . ?
C20 C19 C18 120.8(3) . . ?
C18 C19 C27 118.9(3) . . ?
O6 C15 N4 120.7(3) . . ?
O6 C15 C16 123.5(3) . . ?
N4 C15 C16 115.7(3) . . ?
N3 C14 C11 116.2(3) . . ?
O5 C14 N3 122.2(3) . . ?
O5 C14 C11 121.5(3) . . ?
N7 C32 H32 118.0 . . ?
N7 C32 C31 124.0(3) . . ?
C31 C32 H32 118.0 . . ?
C31 C30 C29 124.1(3) . . ?
C34 C30 C29 119.2(3) . . ?
C34 C30 C31 116.5(3) . . ?
O9 C28 N5 121.7(3) . . ?
O9 C28 C21 123.7(4) . . ?
N5 C28 C21 114.6(3) . . ?
N7 C33 H33 118.1 . . ?
N7 C33 C34 123.9(3) . . ?
C34 C33 H33 118.1 . . ?
O10 C29 N6 123.1(3) . . ?
O10 C29 C30 122.3(3) . . ?
N6 C29 C30 114.5(3) . . ?
C20 C21 C28 120.1(3) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 C28 119.0(3) . . ?
N4 C25 C24 114.0(3) . . ?
O7 C25 N4 120.9(3) . . ?
O7 C25 C24 125.1(3) . . ?
N1 C9 H9 117.3 . . ?
N1 C9 C10 125.3(3) . . ?
C10 C9 H9 117.3 . . ?
N5 C27 C19 115.2(3) . . ?
O8 C27 N5 120.9(3) . . ?
O8 C27 C19 124.0(4) . . ?
C26 C24 C25 121.8(3) . . ?
C23 C24 C26 120.0(3) . . ?
C23 C24 C25 118.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C16 C15 119.5(3) . . ?
C17 C16 C26 120.9(3) . . ?
C17 C16 C15 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C30 C34 C33 120.0(3) . . ?
C30 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N1 C13 H13 118.3 . . ?
N1 C13 C12 123.4(3) . . ?
C12 C13 H13 118.3 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C4 N2 H2A 109.8 . . ?
C4 N2 H2B 110.6 . . ?
H2A N2 H2B 108.6 . . ?

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 9.8(3) . . . . ?
Co1 O1 C1 C2 -171.38(15) . . . . ?
Co1 O4 C8 O3 -0.1(3) 1_655 . . . ?
Co1 O4 C8 C6 -179.8(2) 1_655 . . . ?
Co1 O3 C8 O4 0.1(2) 1_655 . . . ?
Co1 O3 C8 C6 179.7(2) 1_655 . . . ?
Co1 O2 C1 O1 -64.6(9) 2_557 . . . ?
Co1 O2 C1 C2 116.6(7) 2_557 . . . ?
Co1 N1 C9 C10 175.6(4) . . . . ?
Co1 N1 C13 C12 -174.9(4) . . . . ?
Co1 N7 C32 C31 170.9(3) 1_564 . . . ?
Co1 N7 C33 C34 -171.8(3) 1_564 . . . ?
O1 C1 C2 C7 179.5(2) . . . . ?
O1 C1 C2 C3 0.4(4) . . . . ?
O2 C1 C2 C7 -1.6(4) . . . . ?
O2 C1 C2 C3 179.3(2) . . . . ?
N1 C9 C10 C11 0.6(7) . . . . ?
N1 C13 C12 C11 -2.5(9) . . . . ?
N7 C32 C31 C30 1.2(6) . . . . ?
N7 C33 C34 C30 0.6(7) . . . . ?
C7 C2 C3 C4 3.6(4) . . . . ?
C7 C6 C8 O4 -6.6(4) . . . . ?
C7 C6 C8 O3 173.7(2) . . . . ?
C7 C6 C5 C4 0.7(4) . . . . ?
C1 C2 C3 C4 -177.3(2) . . . . ?
O9 C28 C21 C20 -166.7(3) . . . . ?
O9 C28 C21 C22 10.9(6) . . . . ?
O6 C15 C16 C26 176.3(3) . . . . ?
O6 C15 C16 C17 -3.0(6) . . . . ?
C2 C7 C6 C8 -179.7(2) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 N2 177.3(3) . . . . ?
N3 N4 C15 O6 0.3(5) . . . . ?
N3 N4 C15 C16 -178.6(3) . . . . ?
N3 N4 C25 O7 2.2(5) . . . . ?
N3 N4 C25 C24 179.9(3) . . . . ?
N4 N3 C14 O5 -11.8(6) . . . . ?
N4 N3 C14 C11 169.4(3) . . . . ?
N4 C15 C16 C26 -4.8(5) . . . . ?
N4 C15 C16 C17 175.9(4) . . . . ?
N4 C25 C24 C26 2.7(5) . . . . ?
N4 C25 C24 C23 -175.1(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C6 C7 C2 C1 178.5(2) . . . . ?
C6 C7 C2 C3 -2.4(4) . . . . ?
C8 C6 C5 C4 -179.4(3) . . . . ?
N5 N6 C29 O10 -1.4(6) . . . . ?
N5 N6 C29 C30 174.3(3) . . . . ?
N5 C28 C21 C20 13.2(5) . . . . ?
N5 C28 C21 C22 -169.2(4) . . . . ?
N6 N5 C28 O9 -7.9(5) . . . . ?
N6 N5 C28 C21 172.1(3) . . . . ?
N6 N5 C27 O8 -1.8(6) . . . . ?
N6 N5 C27 C19 178.0(3) . . . . ?
O7 C25 C24 C26 -179.6(4) . . . . ?
O7 C25 C24 C23 2.5(6) . . . . ?
C5 C6 C8 O4 173.5(2) . . . . ?
C5 C6 C8 O3 -6.2(4) . . . . ?
C20 C26 C24 C25 -178.4(3) . . . . ?
C20 C26 C24 C23 -0.6(6) . . . . ?
C20 C26 C16 C15 179.4(3) . . . . ?
C20 C26 C16 C17 -1.3(6) . . . . ?
C20 C19 C27 N5 7.4(6) . . . . ?
C20 C19 C27 O8 -172.8(4) . . . . ?
C20 C19 C18 C17 -0.7(7) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C26 C20 C19 C27 175.2(3) . . . . ?
C26 C20 C19 C18 -1.1(6) . . . . ?
C26 C20 C21 C28 174.1(3) . . . . ?
C26 C20 C21 C22 -3.5(5) . . . . ?
C26 C24 C23 C22 -2.0(6) . . . . ?
C26 C16 C17 C18 -0.4(6) . . . . ?
C19 C20 C26 C24 -177.8(4) . . . . ?
C19 C20 C26 C16 2.1(5) . . . . ?
C19 C20 C21 C28 -4.8(5) . . . . ?
C19 C20 C21 C22 177.6(4) . . . . ?
C19 C18 C17 C16 1.5(7) . . . . ?
C15 N4 C25 O7 172.9(4) . . . . ?
C15 N4 C25 C24 -9.3(5) . . . . ?
C15 C16 C17 C18 178.9(4) . . . . ?
C14 N3 N4 C15 -92.7(4) . . . . ?
C14 N3 N4 C25 79.2(4) . . . . ?
C14 C11 C10 C9 -174.9(4) . . . . ?
C14 C11 C12 C13 176.2(5) . . . . ?
C32 N7 C33 C34 1.0(6) . . . . ?
C28 N5 N6 C29 -62.4(4) . . . . ?
C28 N5 C27 O8 -177.7(4) . . . . ?
C28 N5 C27 C19 2.2(6) . . . . ?
C28 C21 C22 C23 -176.6(4) . . . . ?
C33 N7 C32 C31 -1.9(5) . . . . ?
C29 C30 C31 C32 -174.5(4) . . . . ?
C29 C30 C34 C33 173.9(4) . . . . ?
C21 C20 C26 C24 3.3(5) . . . . ?
C21 C20 C26 C16 -176.8(3) . . . . ?
C21 C20 C19 C27 -5.9(6) . . . . ?
C21 C20 C19 C18 177.8(4) . . . . ?
C25 N4 C15 O6 -170.6(3) . . . . ?
C25 N4 C15 C16 10.4(5) . . . . ?
C25 C24 C23 C22 175.9(3) . . . . ?
C9 N1 C13 C12 1.7(7) . . . . ?
C27 N5 N6 C29 121.4(4) . . . . ?
C27 N5 C28 O9 167.9(3) . . . . ?
C27 N5 C28 C21 -12.1(5) . . . . ?
C27 C19 C18 C17 -177.1(4) . . . . ?
C24 C26 C16 C15 -0.8(5) . . . . ?
C24 C26 C16 C17 178.5(4) . . . . ?
C24 C23 C22 C21 1.9(6) . . . . ?
C31 C30 C29 O10 155.2(4) . . . . ?
C31 C30 C29 N6 -20.5(5) . . . . ?
C31 C30 C34 C33 -1.4(6) . . . . ?
C16 C26 C24 C25 1.8(5) . . . . ?
C16 C26 C24 C23 179.6(4) . . . . ?
C10 C11 C14 N3 -17.6(6) . . . . ?
C10 C11 C14 O5 163.6(4) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C34 C30 C29 O10 -19.7(6) . . . . ?
C34 C30 C29 N6 164.6(4) . . . . ?
C34 C30 C31 C32 0.5(6) . . . . ?
C18 C19 C27 N5 -176.2(4) . . . . ?
C18 C19 C27 O8 3.6(7) . . . . ?
C13 N1 C9 C10 -0.9(7) . . . . ?
C12 C11 C14 N3 168.9(4) . . . . ?
C12 C11 C14 O5 -9.9(6) . . . . ?
C12 C11 C10 C9 -1.2(7) . . . . ?
N2 C4 C5 C6 -179.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.654 -0.074 638.6 127.2 '3.2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.131
_oxdiff_exptl_absorpt_empirical_full_min 0.885
