# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2250236'
loop_
_audit_author_name
_audit_author_address
'Wei Xie'
;Jilin Normal University
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H13 Co2 N2 O7, C4 H9 N O, 2[C4H9NO], 0.75[H2O]'
_chemical_formula_sum            'C32 H41.50 Co2 N5 O10.75'
_chemical_formula_weight         786.06
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   15.649(7)
_cell_length_b                   12.876(6)
_cell_length_c                   17.677(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.059(8)
_cell_angle_gamma                90
_cell_volume                     3405(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3737
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15277
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.530
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4343
_reflns_number_total             5940
_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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.093
_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)+(0.1176P)²+1.3716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-O8
 1.22 with sigma of 0.005
 C16-C17
 1.497 with sigma of 0.005
 C16-N5
 1.322 with sigma of 0.005
 C18-N5
 1.459 with sigma of 0.005
 C19-N5
 1.459 with sigma of 0.005
3. Restrained planarity
 O8, N5, C16, C17, C18, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Free rotating group:
 O8(N5,C16,C17,C18,C19)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
5.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
 C22(H22), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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 0.58078(4) 0.28541(5) 0.56606(4) 0.0167(2) Uani 1 1 d . . . . .
Co2 Co 0.46578(4) 0.43668(5) 0.42069(4) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.0063(2) 0.6865(3) 0.0179(2) 0.0287(10) Uani 1 1 d . . . . .
O2 O 0.0814(3) 0.7921(3) 0.1147(2) 0.0360(11) Uani 1 1 d . . . . .
O3 O 0.3676(3) 0.4885(3) 0.3303(2) 0.0440(12) Uani 1 1 d . U . . .
O4 O 0.3201(2) 0.6493(3) 0.3420(2) 0.0268(9) Uani 1 1 d . . . . .
O5 O 0.5767(3) 0.4361(3) 0.3860(3) 0.0340(10) Uani 1 1 d . . . . .
O6 O 0.6544(3) 0.3299(3) 0.4833(2) 0.0356(10) Uani 1 1 d . . . . .
O7 O 0.4951(2) 0.4090(2) 0.53755(19) 0.0185(8) Uani 1 1 d . . . . .
N1 N 1.0117(3) 0.2654(4) 0.1522(3) 0.0311(12) Uani 1 1 d . . . . .
N2 N 0.1755(3) 0.3439(3) 0.0732(3) 0.0227(10) Uani 1 1 d . . . . .
H2A H 0.229667 0.316105 0.092000 0.027 Uiso 1 1 calc R U . . .
H2B H 0.169992 0.361603 0.023351 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9773(5) 0.3572(5) 0.1513(4) 0.0478(18) Uani 1 1 d . . . . .
H1 H 0.990042 0.407138 0.118181 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9952(5) 0.1955(6) 0.2009(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 1.020630 0.129952 0.202564 0.068 Uiso 1 1 calc R U . . .
C3 C 0.9408(6) 0.2156(6) 0.2506(5) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.930564 0.164321 0.283978 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9225(6) 0.3850(6) 0.1973(5) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.898987 0.451844 0.193324 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9024(4) 0.3151(5) 0.2486(4) 0.0418(16) Uani 1 1 d . . . . .
C6 C 0.8425(5) 0.3384(5) 0.2970(4) 0.0446(17) Uani 1 1 d . . . . .
C7 C 0.8462(5) 0.2857(7) 0.3671(5) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.892138 0.238413 0.387460 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7738(5) 0.4108(6) 0.2714(5) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.770099 0.450029 0.226429 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7106(5) 0.4256(5) 0.3116(5) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.664387 0.472826 0.292481 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7848(5) 0.3018(6) 0.4059(4) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.789318 0.264687 0.452021 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7162(4) 0.3708(5) 0.3796(4) 0.0342(14) Uani 1 1 d . . . . .
C12 C 0.6438(4) 0.3795(4) 0.4208(3) 0.0281(13) Uani 1 1 d . . . . .
C13 C 0.3150(3) 0.5640(4) 0.3080(3) 0.0202(12) Uani 1 1 d . . . . .
C14 C 0.2446(4) 0.5489(4) 0.2296(3) 0.0248(13) Uani 1 1 d . . . . .
C15 C 0.2387(3) 0.4540(4) 0.1895(3) 0.0219(12) Uani 1 1 d . . . . .
H15 H 0.275674 0.399206 0.213114 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1789(3) 0.4408(3) 0.1154(3) 0.0196(12) Uani 1 1 d . . . . .
C22 C 0.1221(3) 0.5225(4) 0.0807(3) 0.0217(12) Uani 1 1 d . . . . .
H22 H 0.081501 0.513719 0.030842 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1257(3) 0.6169(4) 0.1197(3) 0.0224(12) Uani 1 1 d . . . . .
C24 C 0.0667(4) 0.7052(4) 0.0804(3) 0.0214(12) Uani 1 1 d . . . . .
C20 C 0.1875(3) 0.6307(4) 0.1944(3) 0.0239(13) Uani 1 1 d . . . . .
H20 H 0.190726 0.693858 0.220539 0.029 Uiso 1 1 calc R U . . .
O8 O 0.3686(5) 0.2992(8) 0.0915(5) 0.174(5) Uani 1 1 d DG . . . .
N5 N 0.4657(6) 0.2008(7) 0.1791(5) 0.175(6) Uani 1 1 d DG . . . .
C16 C 0.4332(4) 0.2936(6) 0.1506(4) 0.144(7) Uani 1 1 d DG . . . .
C17 C 0.4769(7) 0.3890(7) 0.1928(6) 0.166(7) Uani 1 1 d DG . . . .
H17A H 0.526030 0.369435 0.237418 0.250 Uiso 1 1 calc R U . . .
H17B H 0.498402 0.430954 0.157371 0.250 Uiso 1 1 calc R U . . .
H17C H 0.434174 0.427893 0.210728 0.250 Uiso 1 1 calc R U . . .
C18 C 0.5434(8) 0.1901(10) 0.2489(7) 0.235(12) Uani 1 1 d DG . . . .
H18A H 0.556120 0.117821 0.259831 0.352 Uiso 1 1 calc R U . . .
H18B H 0.594060 0.223267 0.239116 0.352 Uiso 1 1 calc R U . . .
H18C H 0.530902 0.222319 0.293476 0.352 Uiso 1 1 calc R U . . .
C19 C 0.4265(9) 0.1033(6) 0.1422(9) 0.260(13) Uani 1 1 d DG . . . .
H19A H 0.459223 0.045843 0.171380 0.391 Uiso 1 1 calc R U . . .
H19B H 0.365253 0.099326 0.142264 0.391 Uiso 1 1 calc R U . . .
H19C H 0.429253 0.100897 0.088672 0.391 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 2.120(3) 2_545 ?
Co1 O4 2.067(3) 3_666 ?
Co1 O6 2.188(4) . ?
Co1 O7 2.046(3) . ?
Co1 N1 2.209(5) 4_566 ?
Co1 N2 2.208(4) 4_666 ?
Co2 O2 2.033(4) 2_545 ?
Co2 O3 1.980(4) . ?
Co2 O5 2.003(4) . ?
Co2 O7 2.146(3) 3_666 ?
Co2 O7 2.012(4) . ?
O1 C24 1.248(6) . ?
O2 C24 1.261(6) . ?
O3 C13 1.260(6) . ?
O4 C13 1.243(6) . ?
O5 C12 1.277(7) . ?
O6 C12 1.245(7) . ?
N1 C1 1.296(8) . ?
N1 C2 1.322(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C21 1.446(6) . ?
C1 H1 0.9300 . ?
C1 C4 1.391(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(11) . ?
C3 H3 0.9300 . ?
C3 C5 1.411(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(10) . ?
C5 C6 1.474(8) . ?
C6 C7 1.398(10) . ?
C6 C8 1.394(9) . ?
C7 H7 0.9300 . ?
C7 C10 1.351(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(9) . ?
C9 H9 0.9300 . ?
C9 C11 1.374(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(8) . ?
C11 C12 1.521(8) . ?
C13 C14 1.508(7) . ?
C14 C15 1.402(7) . ?
C14 C20 1.404(7) . ?
C15 H15 0.9300 . ?
C15 C21 1.379(7) . ?
C21 C22 1.398(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(7) . ?
C23 C24 1.501(7) . ?
C23 C20 1.401(7) . ?
C20 H20 0.9300 . ?
O8 C16 1.2241 . ?
N5 C16 1.3382 . ?
N5 C18 1.4619 . ?
N5 C19 1.4635 . ?
C16 C17 1.4946 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 O6 92.61(16) 2_545 . ?
O1 Co1 N1 87.72(17) 2_545 4_566 ?
O1 Co1 N2 82.52(15) 2_545 4_666 ?
O4 Co1 O1 167.01(13) 3_666 2_545 ?
O4 Co1 O6 89.90(16) 3_666 . ?
O4 Co1 N1 89.14(18) 3_666 4_566 ?
O4 Co1 N2 85.73(15) 3_666 4_666 ?
O6 Co1 N1 177.10(17) . 4_566 ?
O6 Co1 N2 76.07(16) . 4_666 ?
O7 Co1 O1 93.12(14) . 2_545 ?
O7 Co1 O4 99.42(14) . 3_666 ?
O7 Co1 O6 93.89(15) . . ?
O7 Co1 N1 88.97(17) . 4_566 ?
O7 Co1 N2 168.78(16) . 4_666 ?
N2 Co1 N1 101.12(18) 4_666 4_566 ?
O2 Co2 O7 174.52(17) 2_545 3_666 ?
O3 Co2 O2 86.23(15) . 2_545 ?
O3 Co2 O5 107.0(2) . . ?
O3 Co2 O7 92.38(14) . 3_666 ?
O3 Co2 O7 141.02(18) . . ?
O5 Co2 O2 99.87(18) . 2_545 ?
O5 Co2 O7 110.89(16) . . ?
O5 Co2 O7 85.60(15) . 3_666 ?
O7 Co2 O2 96.09(15) . 2_545 ?
O7 Co2 O7 81.67(14) . 3_666 ?
C24 O1 Co1 131.9(3) . 2 ?
C24 O2 Co2 131.8(3) . 2 ?
C13 O3 Co2 142.5(4) . . ?
C13 O4 Co1 131.8(3) . 3_666 ?
C12 O5 Co2 121.2(4) . . ?
C12 O6 Co1 140.2(4) . . ?
Co1 O7 Co2 122.34(16) . 3_666 ?
Co2 O7 Co1 109.03(15) . . ?
Co2 O7 Co2 98.33(14) . 3_666 ?
C1 N1 Co1 123.2(4) . 4_665 ?
C1 N1 C2 117.9(5) . . ?
C2 N1 Co1 118.4(4) . 4_665 ?
Co1 N2 H2A 105.5 4_565 . ?
Co1 N2 H2B 105.5 4_565 . ?
H2A N2 H2B 106.1 . . ?
C21 N2 Co1 127.1(3) . 4_565 ?
C21 N2 H2A 105.5 . . ?
C21 N2 H2B 105.5 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C4 123.6(6) . . ?
C4 C1 H1 118.2 . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.2(6) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.7 . . ?
C5 C3 C2 118.6(7) . . ?
C5 C3 H3 120.7 . . ?
C1 C4 H4 119.5 . . ?
C5 C4 C1 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C5 C6 120.5(6) . . ?
C4 C5 C3 115.6(6) . . ?
C4 C5 C6 123.8(6) . . ?
C7 C6 C5 123.2(6) . . ?
C8 C6 C5 120.6(6) . . ?
C8 C6 C7 116.1(6) . . ?
C6 C7 H7 119.2 . . ?
C10 C7 C6 121.6(6) . . ?
C10 C7 H7 119.2 . . ?
C6 C8 H8 119.3 . . ?
C9 C8 C6 121.5(6) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C11 C9 C8 120.3(7) . . ?
C11 C9 H9 119.9 . . ?
C7 C10 H10 118.9 . . ?
C7 C10 C11 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C9 C11 C12 121.0(6) . . ?
C10 C11 C9 118.3(6) . . ?
C10 C11 C12 120.5(5) . . ?
O5 C12 C11 115.8(5) . . ?
O6 C12 O5 126.7(5) . . ?
O6 C12 C11 117.5(5) . . ?
O3 C13 C14 114.9(4) . . ?
O4 C13 O3 126.0(5) . . ?
O4 C13 C14 119.0(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 C20 119.3(5) . . ?
C20 C14 C13 120.6(4) . . ?
C14 C15 H15 119.5 . . ?
C21 C15 C14 120.9(5) . . ?
C21 C15 H15 119.5 . . ?
C15 C21 N2 120.5(4) . . ?
C15 C21 C22 119.4(4) . . ?
C22 C21 N2 120.1(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 C20 119.6(4) . . ?
C20 C23 C24 120.1(5) . . ?
O1 C24 O2 125.5(5) . . ?
O1 C24 C23 117.8(4) . . ?
O2 C24 C23 116.7(5) . . ?
C14 C20 H20 120.1 . . ?
C23 C20 C14 119.8(5) . . ?
C23 C20 H20 120.1 . . ?
C16 N5 C18 122.1 . . ?
C16 N5 C19 122.3 . . ?
C18 N5 C19 115.6 . . ?
O8 C16 N5 120.1 . . ?
O8 C16 C17 121.3 . . ?
N5 C16 C17 118.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C24 O2 11.1(9) 2 . . . ?
Co1 O1 C24 C23 -170.6(4) 2 . . . ?
Co1 O4 C13 O3 10.6(9) 3_666 . . . ?
Co1 O4 C13 C14 -164.7(4) 3_666 . . . ?
Co1 O6 C12 O5 8.5(10) . . . . ?
Co1 O6 C12 C11 -169.8(4) . . . . ?
Co1 N1 C1 C4 170.1(6) 4_665 . . . ?
Co1 N1 C2 C3 -170.9(6) 4_665 . . . ?
Co1 N2 C21 C15 98.3(5) 4_565 . . . ?
Co1 N2 C21 C22 -82.6(6) 4_565 . . . ?
Co2 O2 C24 O1 -11.7(10) 2 . . . ?
Co2 O2 C24 C23 169.9(4) 2 . . . ?
Co2 O3 C13 O4 11.2(11) . . . . ?
Co2 O3 C13 C14 -173.4(5) . . . . ?
Co2 O5 C12 O6 -9.3(8) . . . . ?
Co2 O5 C12 C11 169.0(4) . . . . ?
O3 C13 C14 C15 3.0(8) . . . . ?
O3 C13 C14 C20 -173.8(5) . . . . ?
O4 C13 C14 C15 178.8(5) . . . . ?
O4 C13 C14 C20 2.0(8) . . . . ?
N1 C1 C4 C5 1.1(13) . . . . ?
N1 C2 C3 C5 -0.3(13) . . . . ?
N2 C21 C22 C23 -178.8(5) . . . . ?
C1 N1 C2 C3 1.3(12) . . . . ?
C1 C4 C5 C3 -0.1(12) . . . . ?
C1 C4 C5 C6 -178.0(7) . . . . ?
C2 N1 C1 C4 -1.7(11) . . . . ?
C2 C3 C5 C4 -0.3(12) . . . . ?
C2 C3 C5 C6 177.7(7) . . . . ?
C3 C5 C6 C7 25.8(12) . . . . ?
C3 C5 C6 C8 -149.5(8) . . . . ?
C4 C5 C6 C7 -156.3(9) . . . . ?
C4 C5 C6 C8 28.3(12) . . . . ?
C5 C6 C7 C10 -173.3(8) . . . . ?
C5 C6 C8 C9 172.8(8) . . . . ?
C6 C7 C10 C11 -0.6(14) . . . . ?
C6 C8 C9 C11 2.0(13) . . . . ?
C7 C6 C8 C9 -2.9(12) . . . . ?
C7 C10 C11 C9 -0.4(13) . . . . ?
C7 C10 C11 C12 174.5(8) . . . . ?
C8 C6 C7 C10 2.2(13) . . . . ?
C8 C9 C11 C10 -0.2(12) . . . . ?
C8 C9 C11 C12 -175.1(7) . . . . ?
C9 C11 C12 O5 3.5(9) . . . . ?
C9 C11 C12 O6 -178.1(6) . . . . ?
C10 C11 C12 O5 -171.3(6) . . . . ?
C10 C11 C12 O6 7.2(9) . . . . ?
C13 C14 C15 C21 -175.6(5) . . . . ?
C13 C14 C20 C23 176.7(5) . . . . ?
C14 C15 C21 N2 177.8(5) . . . . ?
C14 C15 C21 C22 -1.3(8) . . . . ?
C15 C14 C20 C23 -0.2(9) . . . . ?
C15 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C24 177.7(5) . . . . ?
C21 C22 C23 C20 0.7(9) . . . . ?
C22 C23 C24 O1 10.4(8) . . . . ?
C22 C23 C24 O2 -171.1(5) . . . . ?
C22 C23 C20 C14 -0.8(9) . . . . ?
C24 C23 C20 C14 -177.8(5) . . . . ?
C20 C14 C15 C21 1.3(9) . . . . ?
C20 C23 C24 O1 -172.6(5) . . . . ?
C20 C23 C24 O2 5.9(8) . . . . ?
C18 N5 C16 O8 179.2 . . . . ?
C18 N5 C16 C17 -1.4 . . . . ?
C19 N5 C16 O8 -0.1 . . . . ?
C19 N5 C16 C17 179.2 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 412 electrons were 
found in a volume of 1261Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H9NO], 0.75[H2O] per Unit Cell 
which account for 414 electrons 
per unit cell.
;
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 -0.846 -0.169 -0.346 1260.8 411.6 '8 C4H9NO,3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
