# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_extlaaw_b_0m
_database_code_depnum_ccdc_archive 'CCDC 2033839'
loop_
_audit_author_name
_audit_author_address
'Luis Angel Alfonso Herrera'
;UANL
Mexico
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C18 H12 Co N3 O4'
_chemical_formula_sum            'C18 H12 Co N3 O4'
_chemical_formula_weight         393.25
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.0194(10)
_cell_length_b                   10.0233(10)
_cell_length_c                   10.1363(10)
_cell_angle_alpha                78.030(3)
_cell_angle_beta                 68.659(3)
_cell_angle_gamma                78.785(3)
_cell_volume                     919.60(16)
_cell_formula_units_Z            2
_exptl_absorpt_coefficient_mu    0.960
_exptl_crystal_density_diffrn    1.4201
_exptl_crystal_F_000             400.8859
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1620
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            96847
_diffrn_reflns_theta_full        28.8114
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_temperature      297.24
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2882
_reflns_number_total             4783
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7085
_refine_diff_density_min         -0.9042
_refine_diff_density_rms         0.1720
_refine_ls_d_res_high            0.7374
_refine_ls_d_res_low             9.3351
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.0227
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+0.3250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1636
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C0aa(H0aa), C2(H2), C1aa(H1aa), C2aa(H2aa), C4(H4)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Co1 Co 0.40087(5) 0.37698(4) 0.43594(5) 0.03294(19) Uani 1.000000 .
O2 O 0.3284(3) 0.5743(2) 0.3691(3) 0.0385(6) Uani 1.000000 .
O3 O 0.2702(3) 0.2986(2) 0.3366(3) 0.0516(7) Uani 1.000000 .
O4 O 0.4716(3) 0.6594(3) 0.4419(3) 0.0455(7) Uani 1.000000 .
O5 O 0.3982(3) 0.1635(2) 0.4547(3) 0.0468(7) Uani 1.000000 .
N6 N 0.2156(3) 0.3845(3) 0.6274(3) 0.0366(7) Uani 1.000000 .
C8 C 0.1414(4) 0.0722(4) 0.3276(5) 0.0455(10) Uani 1.000000 .
C10 C 0.3373(4) 0.9273(3) 0.3912(4) 0.0341(8) Uani 1.000000 .
C11 C 0.3697(4) 0.6732(3) 0.3967(4) 0.0308(8) Uani 1.000000 .
C12 C 0.2905(4) 0.8142(3) 0.3715(4) 0.0351(8) Uani 1.000000 .
C13 C 0.3120(4) 0.1808(3) 0.3865(4) 0.0374(8) Uani 1.000000 .
C15 C 0.0934(4) 0.4682(4) 0.6300(4) 0.0483(10) Uani 1.000000 .
C16 C 0.2630(4) 0.0577(3) 0.3669(4) 0.0355(8) Uani 1.000000 .
C17 C 0.2133(5) 0.3008(5) 0.7483(5) 0.0520(11) Uani 1.000000 .
C19 C 0.0911(4) 0.9594(4) 0.3117(5) 0.0485(10) Uani 1.000000 .
C21 C 0.1696(4) 0.8297(4) 0.3323(5) 0.0434(9) Uani 1.000000 .
C23 C 0.0928(4) 0.2955(5) 0.8703(5) 0.0519(11) Uani 1.000000 .
C1 C -0.0325(4) 0.3814(4) 0.8716(4) 0.0390(8) Uani 1.000000 .
C3 C -0.1652(4) 0.3799(4) 1.0001(4) 0.0393(8) Uani 1.000000 .
C4 C -0.0305(4) 0.4700(4) 0.7474(4) 0.0490(10) Uani 1.000000 .
N5 N -0.0303(6) 0.9783(5) 0.2724(7) 0.0825(18) Uani 1.000000 .
N1 N -0.4132(3) 0.3765(3) 1.2438(3) 0.0393(7) Uani 1.000000 .
C0aa C -0.2807(6) 0.4766(6) 1.0116(5) 0.0875(19) Uani 1.000000 .
C1aa C -0.4015(5) 0.4715(6) 1.1333(5) 0.0862(19) Uani 1.000000 .
C2aa C -0.1784(7) 0.2844(7) 1.1151(6) 0.139(4) Uani 1.000000 .
C2 C -0.3026(7) 0.2861(7) 1.2323(6) 0.132(3) Uani 1.000000 .
H10 H 0.423(4) 0.922(4) 0.419(4) 0.049(11) Uiso 1.000000 .
H21 H 0.127(5) 0.749(5) 0.326(4) 0.064(13) Uiso 1.000000 .
H15 H 0.104(4) 0.534(4) 0.544(5) 0.058(12) Uiso 1.000000 .
H5 H -0.060(5) 0.929(4) 0.283(5) 0.033(13) Uiso 1.000000 .
H17 H 0.297(5) 0.238(5) 0.742(5) 0.072(15) Uiso 1.000000 .
H23 H 0.100(5) 0.238(4) 0.948(5) 0.059(13) Uiso 1.000000 .
H8 H 0.090(4) 0.169(4) 0.309(3) 0.032(9) Uiso 1.000000 .
H0aa H -0.2791(6) 0.5481(6) 0.9364(5) 0.105(2) Uiso 1.000000 R
H2 H -0.3064(7) 0.2158(7) 1.3090(6) 0.158(4) Uiso 1.000000 R
H1aa H -0.4792(5) 0.5402(6) 1.1362(5) 0.103(2) Uiso 1.000000 R
H2aa H -0.1020(7) 0.2150(7) 1.1161(6) 0.167(4) Uiso 1.000000 R
H4 H -0.1125(4) 0.5304(4) 0.7431(4) 0.0588(12) Uiso 1.000000 R


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 O2 2.035(2) . ?
Co1 O3 2.243(3) . ?
Co1 O4 2.020(3) 2_666 ?
Co1 O5 2.113(2) . ?
Co1 N6 2.145(3) . ?
Co1 C13 2.515(3) . ?
Co1 N1 2.150(3) 1_654 ?
O2 C11 1.262(4) . ?
O3 C13 1.241(4) . ?
O4 C11 1.237(4) . ?
O5 C13 1.257(5) . ?
N6 C15 1.338(5) . ?
N6 C17 1.329(5) . ?
C8 C16 1.387(5) . ?
C8 C19 1.384(5) 1_545 ?
C10 C12 1.384(5) . ?
C10 C16 1.394(5) 1_565 ?
C11 C12 1.501(5) . ?
C12 C21 1.379(5) . ?
C13 C16 1.487(5) . ?
C15 C4 1.372(6) . ?
C17 C23 1.379(6) . ?
C19 C21 1.400(5) . ?
C19 N5 1.381(6) . ?
C23 C1 1.375(5) . ?
C1 C3 1.484(5) . ?
C1 C4 1.378(5) . ?
C3 C0aa 1.343(6) . ?
C3 C2aa 1.329(6) . ?
N1 C1aa 1.297(5) . ?
N1 C2 1.273(6) . ?
C0aa C1aa 1.378(6) . ?
C2aa C2 1.373(7) . ?

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
O3 Co1 O2 90.32(9) . . ?
O4 Co1 O2 119.56(10) 2_666 . ?
O4 Co1 O3 149.86(10) 2_666 . ?
O5 Co1 O2 149.73(11) . . ?
O5 Co1 O3 59.47(9) . . ?
O5 Co1 O4 90.48(10) . 2_666 ?
N6 Co1 O2 87.55(10) . . ?
N6 Co1 O3 88.77(11) . . ?
N6 Co1 O4 88.75(11) . 2_666 ?
N6 Co1 O5 89.68(11) . . ?
C13 Co1 O2 119.80(11) . . ?
C13 Co1 O3 29.53(10) . . ?
C13 Co1 O4 120.37(11) . 2_666 ?
C13 Co1 O5 29.95(11) . . ?
C13 Co1 N6 88.52(11) . . ?
N1 Co1 O2 90.90(10) 1_654 . ?
N1 Co1 O3 92.32(11) 1_654 . ?
N1 Co1 O4 91.08(11) 1_654 2_666 ?
N1 Co1 O5 92.21(11) 1_654 . ?
N1 Co1 N6 178.11(11) 1_654 . ?
N1 Co1 C13 93.19(11) 1_654 . ?
C11 O2 Co1 120.1(2) . . ?
C13 O3 Co1 87.4(2) . . ?
C11 O4 Co1 165.3(3) . 2_666 ?
C13 O5 Co1 93.0(2) . . ?
C15 N6 Co1 122.0(2) . . ?
C17 N6 Co1 121.7(3) . . ?
C17 N6 C15 116.2(3) . . ?
C19 C8 C16 121.4(3) 1_545 . ?
C16 C10 C12 119.2(3) 1_565 . ?
O4 C11 O2 123.4(3) . . ?
C12 C11 O2 117.4(3) . . ?
C12 C11 O4 119.2(3) . . ?
C11 C12 C10 119.8(3) . . ?
C21 C12 C10 120.4(3) . . ?
C21 C12 C11 119.8(3) . . ?
O3 C13 Co1 63.03(19) . . ?
O5 C13 Co1 57.05(17) . . ?
O5 C13 O3 120.0(3) . . ?
C16 C13 Co1 175.3(3) . . ?
C16 C13 O3 121.4(3) . . ?
C16 C13 O5 118.5(3) . . ?
C4 C15 N6 123.9(4) . . ?
C10 C16 C8 119.9(3) 1_545 . ?
C13 C16 C8 120.0(3) . . ?
C13 C16 C10 120.1(3) . 1_545 ?
C23 C17 N6 123.4(4) . . ?
C21 C19 C8 117.8(4) . 1_565 ?
N5 C19 C8 119.6(4) . 1_565 ?
N5 C19 C21 122.6(4) . . ?
C19 C21 C12 121.2(3) . . ?
C1 C23 C17 120.0(4) . . ?
C3 C1 C23 122.1(3) . . ?
C4 C1 C23 117.1(3) . . ?
C4 C1 C3 120.8(3) . . ?
C0aa C3 C1 123.0(4) . . ?
C2aa C3 C1 122.7(4) . . ?
C2aa C3 C0aa 114.3(4) . . ?
C1 C4 C15 119.5(4) . . ?
C1aa N1 Co1 122.9(3) . 1_456 ?
C2 N1 Co1 122.4(3) . 1_456 ?
C2 N1 C1aa 114.6(4) . . ?
C1aa C0aa C3 121.0(4) . . ?
C0aa C1aa N1 123.9(4) . . ?
C2 C2aa C3 121.3(4) . . ?
C2aa C2 N1 125.0(5) . . ?

_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 -0.078 0.000 0.000 170.9 44.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        UV-013
_exptl_crystal_colour            Red
_exptl_crystal_description       'thin needles'
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
