# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_Co-MOF
_audit_block_doi                 10.5517/ccdc.csd.cc2hkhj3
_database_code_depnum_ccdc_archive 'CCDC 2310725'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H39 Co3 N8 O12'
_chemical_formula_sum            'C49 H59 Co3 N8 O20'
_chemical_formula_weight         1256.83
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.033(4)
_cell_length_b                   20.515(2)
_cell_length_c                   7.8110(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.204(4)
_cell_angle_gamma                90
_cell_volume                     5431.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33805
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3450
_reflns_number_total             4789
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.501
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.066
_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)+(0.1670P)²+14.4276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co1-O5A \\sim Co1-O5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O5B)=1-FVAR(1)
 Sof(O5A)=FVAR(1)
5.a Rotating group:
 O4(H4A,H4B), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62971(2) 0.64472(4) 0.01430(11) 0.0455(3) Uani 1 1 d D . . . .
Co2 Co 1.000000 0.75444(5) 0.750000 0.0424(4) Uani 1 2 d S T P . .
O1 O 0.56785(12) 0.64894(17) -0.0938(6) 0.0494(10) Uani 1 1 d . . . . .
O2 O 0.60070(12) 0.5573(2) -0.0705(7) 0.0642(14) Uani 1 1 d . . . . .
O3 O 0.46868(11) 0.34594(17) -0.2923(6) 0.0476(10) Uani 1 1 d . . . . .
O4 O 0.60932(13) 0.6329(2) 0.2528(6) 0.0634(13) Uani 1 1 d . . . . .
H4A H 0.587496 0.653480 0.257078 0.095 Uiso 1 1 d R U . . .
H4B H 0.625136 0.651623 0.329255 0.095 Uiso 1 1 d R U . . .
O6 O 0.98482(15) 0.7576(2) 1.0011(6) 0.0616(12) Uani 1 1 d . . . . .
H6A H 0.967236 0.786710 1.009574 0.092 Uiso 1 1 d R U . . .
H6B H 1.004481 0.770860 1.067009 0.092 Uiso 1 1 d R U . . .
N1 N 0.68561(14) 0.6090(2) 0.1105(7) 0.0492(12) Uani 1 1 d . . . . .
N2 N 0.95393(14) 0.6879(2) 0.6710(7) 0.0477(12) Uani 1 1 d . . . . .
N3 N 0.86088(14) 0.2450(2) 0.4404(7) 0.0459(12) Uani 1 1 d . . . . .
N4 N 0.86943(14) 0.4933(2) 0.4728(7) 0.0482(12) Uani 1 1 d . . . . .
C1 C 0.56898(17) 0.5875(3) -0.1110(8) 0.0461(14) Uani 1 1 d . . . . .
C2 C 0.53365(15) 0.5515(2) -0.1816(7) 0.0375(12) Uani 1 1 d . . . . .
C3 C 0.53335(15) 0.4837(3) -0.1825(7) 0.0387(12) Uani 1 1 d . . . . .
H3 H 0.555591 0.460988 -0.137753 0.046 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.4495(3) -0.250000 0.0321(15) Uani 1 2 d S T P . .
C5 C 0.500000 0.3772(4) -0.250000 0.0363(16) Uani 1 2 d S T P . .
C6 C 0.500000 0.5857(3) -0.250000 0.0365(16) Uani 1 2 d S T P . .
H6 H 0.500001 0.631036 -0.250002 0.044 Uiso 1 2 calc R U P . .
C7 C 0.71911(18) 0.6388(3) 0.0806(8) 0.0491(14) Uani 1 1 d . . . . .
H7 H 0.717689 0.674598 0.007322 0.059 Uiso 1 1 calc R U . . .
C8 C 0.75559(17) 0.6195(3) 0.1518(8) 0.0481(14) Uani 1 1 d . . . . .
H8 H 0.777939 0.643729 0.133854 0.058 Uiso 1 1 calc R U . . .
C9 C 0.75869(15) 0.5631(3) 0.2514(8) 0.0419(13) Uani 1 1 d . . . . .
C10 C 0.72442(18) 0.5302(3) 0.2773(10) 0.0594(17) Uani 1 1 d . . . . .
H10 H 0.725266 0.492021 0.341654 0.071 Uiso 1 1 calc R U . . .
C11 C 0.68856(19) 0.5549(3) 0.2059(11) 0.0646(19) Uani 1 1 d . . . . .
H11 H 0.665565 0.532762 0.225583 0.078 Uiso 1 1 calc R U . . .
C12 C 0.79780(16) 0.5391(3) 0.3311(8) 0.0410(12) Uani 1 1 d . . . . .
C13 C 0.82661(15) 0.5824(2) 0.3918(7) 0.0371(12) Uani 1 1 d . . . . .
H13 H 0.821984 0.627011 0.384500 0.044 Uiso 1 1 calc R U . . .
C14 C 0.86221(16) 0.5593(2) 0.4633(7) 0.0393(12) Uani 1 1 d . . . . .
C15 C 0.83989(15) 0.4510(3) 0.4106(7) 0.0390(12) Uani 1 1 d . . . . .
C16 C 0.80446(15) 0.4737(2) 0.3395(7) 0.0355(11) Uani 1 1 d . . . . .
H16 H 0.784948 0.444738 0.296963 0.043 Uiso 1 1 calc R U . . .
C17 C 0.89384(15) 0.6046(3) 0.5358(7) 0.0401(12) Uani 1 1 d . . . . .
C18 C 0.89531(18) 0.6688(3) 0.4862(9) 0.0511(15) Uani 1 1 d . . . . .
H18 H 0.875660 0.685804 0.408408 0.061 Uiso 1 1 calc R U . . .
C19 C 0.92560(17) 0.7073(3) 0.5514(9) 0.0513(15) Uani 1 1 d . . . . .
H19 H 0.926722 0.749779 0.510480 0.062 Uiso 1 1 calc R U . . .
C20 C 0.95144(17) 0.6269(3) 0.7272(8) 0.0531(16) Uani 1 1 d . . . . .
H20 H 0.969753 0.612805 0.815019 0.064 Uiso 1 1 calc R U . . .
C21 C 0.92273(17) 0.5833(3) 0.6608(9) 0.0526(16) Uani 1 1 d . . . . .
H21 H 0.922832 0.540416 0.699359 0.063 Uiso 1 1 calc R U . . .
C22 C 0.84795(15) 0.3801(3) 0.4187(7) 0.0386(12) Uani 1 1 d . . . . .
C23 C 0.87770(18) 0.3537(3) 0.5307(9) 0.0501(15) Uani 1 1 d . . . . .
H23 H 0.894174 0.380755 0.600760 0.060 Uiso 1 1 calc R U . . .
C24 C 0.88256(18) 0.2877(3) 0.5371(8) 0.0537(16) Uani 1 1 d . . . . .
H24 H 0.902450 0.271248 0.614664 0.064 Uiso 1 1 calc R U . . .
C25 C 0.83344(18) 0.2708(3) 0.3244(8) 0.0480(14) Uani 1 1 d . . . . .
H25 H 0.819145 0.242679 0.248899 0.058 Uiso 1 1 calc R U . . .
C26 C 0.82553(17) 0.3359(3) 0.3120(8) 0.0462(14) Uani 1 1 d . . . . .
H26 H 0.805424 0.350969 0.233457 0.055 Uiso 1 1 calc R U . . .
O5A O 0.6527(5) 0.6583(8) -0.2209(12) 0.050(5) Uani 0.44(4) 1 d D U P A 2
O5B O 0.6430(8) 0.6538(11) -0.248(3) 0.137(8) Uani 0.56(4) 1 d D U P A 3


_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 2.198(4) . ?
Co1 O2 2.124(4) . ?
Co1 O4 2.060(5) . ?
Co1 N1 2.112(5) . ?
Co1 N3 2.107(5) 4_655 ?
Co1 C1 2.498(6) . ?
Co1 O5A 2.080(9) . ?
Co1 O5B 2.145(15) . ?
Co2 O3 2.169(4) 4_655 ?
Co2 O3 2.169(4) 3_556 ?
Co2 O6 2.074(5) . ?
Co2 O6 2.074(5) 2_756 ?
Co2 N2 2.128(5) . ?
Co2 N2 2.128(5) 2_756 ?
Co2 C5 2.519(7) 3_556 ?
O1 C1 1.270(7) . ?
O2 C1 1.260(7) . ?
O3 C5 1.262(5) . ?
O4 H4A 0.8581 . ?
O4 H4B 0.8581 . ?
O6 H6A 0.8516 . ?
O6 H6B 0.8509 . ?
N1 C7 1.332(8) . ?
N1 C11 1.336(8) . ?
N2 C19 1.340(8) . ?
N2 C20 1.332(8) . ?
N3 C24 1.335(8) . ?
N3 C25 1.349(7) . ?
N4 C14 1.375(7) . ?
N4 C15 1.383(7) . ?
C1 C2 1.475(8) . ?
C2 C3 1.389(7) . ?
C2 C6 1.407(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(6) . ?
C4 C5 1.482(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(8) . ?
C9 C10 1.378(8) . ?
C9 C12 1.501(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(8) . ?
C12 C16 1.360(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(8) . ?
C14 C17 1.494(7) . ?
C15 C16 1.364(7) . ?
C15 C22 1.480(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 C21 1.391(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.390(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(8) . ?
C22 C26 1.409(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.364(8) . ?
C26 H26 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 C1 30.52(16) . . ?
O2 Co1 O1 60.77(14) . . ?
O2 Co1 C1 30.27(17) . . ?
O2 Co1 O5B 84.7(7) . . ?
O4 Co1 O1 87.85(18) . . ?
O4 Co1 O2 89.8(2) . . ?
O4 Co1 N1 90.22(19) . . ?
O4 Co1 N3 91.3(2) . 4_655 ?
O4 Co1 C1 88.0(2) . . ?
O4 Co1 O5A 177.4(4) . . ?
O4 Co1 O5B 172.3(8) . . ?
N1 Co1 O1 161.97(16) . . ?
N1 Co1 O2 101.32(18) . . ?
N1 Co1 C1 131.51(19) . . ?
N1 Co1 O5B 96.2(7) . . ?
N3 Co1 O1 98.74(16) 4_655 . ?
N3 Co1 O2 159.42(18) 4_655 . ?
N3 Co1 N1 99.22(19) 4_655 . ?
N3 Co1 C1 129.25(19) 4_655 . ?
N3 Co1 O5B 91.9(7) 4_655 . ?
O5A Co1 O1 94.5(5) . . ?
O5A Co1 O2 92.2(4) . . ?
O5A Co1 N1 87.8(5) . . ?
O5A Co1 C1 94.6(4) . . ?
O5B Co1 O1 84.7(8) . . ?
O5B Co1 C1 84.6(8) . . ?
O3 Co2 O3 60.2(2) 4_655 3_556 ?
O3 Co2 C5 30.08(10) 3_556 3_556 ?
O3 Co2 C5 30.08(10) 4_655 3_556 ?
O6 Co2 O3 87.44(17) 2_756 4_655 ?
O6 Co2 O3 89.41(18) 2_756 3_556 ?
O6 Co2 O3 89.41(18) . 4_655 ?
O6 Co2 O3 87.44(17) . 3_556 ?
O6 Co2 O6 176.4(2) . 2_756 ?
O6 Co2 N2 89.2(2) 2_756 . ?
O6 Co2 N2 93.1(2) . . ?
O6 Co2 N2 89.2(2) . 2_756 ?
O6 Co2 N2 93.1(2) 2_756 2_756 ?
O6 Co2 C5 88.18(12) . 3_556 ?
O6 Co2 C5 88.18(12) 2_756 3_556 ?
N2 Co2 O3 159.79(17) . 4_655 ?
N2 Co2 O3 159.79(17) 2_756 3_556 ?
N2 Co2 O3 99.90(16) . 3_556 ?
N2 Co2 O3 99.91(16) 2_756 4_655 ?
N2 Co2 N2 100.2(3) 2_756 . ?
N2 Co2 C5 129.91(13) . 3_556 ?
N2 Co2 C5 129.91(13) 2_756 3_556 ?
C1 O1 Co1 88.0(3) . . ?
C1 O2 Co1 91.5(3) . . ?
C5 O3 Co2 90.5(3) . 3_444 ?
Co1 O4 H4A 109.9 . . ?
Co1 O4 H4B 109.6 . . ?
H4A O4 H4B 104.0 . . ?
Co2 O6 H6A 109.5 . . ?
Co2 O6 H6B 109.4 . . ?
H6A O6 H6B 104.4 . . ?
C7 N1 Co1 122.5(4) . . ?
C7 N1 C11 117.1(5) . . ?
C11 N1 Co1 120.4(4) . . ?
C19 N2 Co2 118.4(4) . . ?
C20 N2 Co2 125.1(4) . . ?
C20 N2 C19 116.5(5) . . ?
C24 N3 Co1 118.5(4) . 4_645 ?
C24 N3 C25 115.9(5) . . ?
C25 N3 Co1 125.5(4) . 4_645 ?
C14 N4 C15 118.6(5) . . ?
O1 C1 Co1 61.5(3) . . ?
O1 C1 C2 120.4(5) . . ?
O2 C1 Co1 58.2(3) . . ?
O2 C1 O1 119.7(5) . . ?
O2 C1 C2 119.9(5) . . ?
C2 C1 Co1 177.9(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C6 119.5(5) . . ?
C6 C2 C1 120.0(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C3 119.6(6) . 2_654 ?
C3 C4 C5 120.2(3) . . ?
C3 C4 C5 120.2(3) 2_654 . ?
O3 C5 Co2 59.4(3) . 3_444 ?
O3 C5 Co2 59.4(3) 2_654 3_444 ?
O3 C5 O3 118.9(7) 2_654 . ?
O3 C5 C4 120.6(3) 2_654 . ?
O3 C5 C4 120.6(3) . . ?
C4 C5 Co2 180.0 . 3_444 ?
C2 C6 C2 120.1(6) . 2_654 ?
C2 C6 H6 120.0 . . ?
C2 C6 H6 120.0 2_654 . ?
N1 C7 H7 118.2 . . ?
N1 C7 C8 123.7(6) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C12 121.6(5) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 C12 120.6(5) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 123.1(6) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C9 120.6(5) . . ?
C16 C12 C9 118.8(5) . . ?
C16 C12 C13 120.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
N4 C14 C17 118.2(5) . . ?
C13 C14 N4 120.6(5) . . ?
C13 C14 C17 121.2(5) . . ?
N4 C15 C22 118.5(5) . . ?
C16 C15 N4 121.0(5) . . ?
C16 C15 C22 120.5(5) . . ?
C12 C16 C15 119.6(5) . . ?
C12 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C14 122.2(5) . . ?
C18 C17 C21 117.2(5) . . ?
C21 C17 C14 120.6(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
N2 C19 C18 124.1(6) . . ?
N2 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N2 C20 H20 118.5 . . ?
N2 C20 C21 123.0(5) . . ?
C21 C20 H20 118.5 . . ?
C17 C21 H21 120.4 . . ?
C20 C21 C17 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C15 122.2(5) . . ?
C23 C22 C26 116.6(5) . . ?
C26 C22 C15 121.3(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.4 . . ?
N3 C24 C23 124.9(6) . . ?
N3 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
N3 C25 H25 118.3 . . ?
N3 C25 C26 123.5(5) . . ?
C26 C25 H25 118.3 . . ?
C22 C26 H26 120.1 . . ?
C25 C26 C22 119.7(5) . . ?
C25 C26 H26 120.1 . . ?

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 -2.4(6) . . . . ?
Co1 O1 C1 C2 179.0(5) . . . . ?
Co1 O2 C1 O1 2.5(6) . . . . ?
Co1 O2 C1 C2 -178.9(5) . . . . ?
Co1 N1 C7 C8 175.0(5) . . . . ?
Co1 N1 C11 C10 -177.9(6) . . . . ?
Co1 N3 C24 C23 -175.0(5) 4_645 . . . ?
Co1 N3 C25 C26 172.7(5) 4_645 . . . ?
Co2 O3 C5 O3 0.000(0) 3_444 . . 2_654 ?
Co2 O3 C5 C4 180.000(0) 3_444 . . . ?
Co2 N2 C19 C18 177.8(5) . . . . ?
Co2 N2 C20 C21 -174.1(5) . . . . ?
O1 C1 C2 C3 -172.6(5) . . . . ?
O1 C1 C2 C6 7.9(9) . . . . ?
O2 C1 C2 C3 8.8(9) . . . . ?
O2 C1 C2 C6 -170.8(5) . . . . ?
N1 C7 C8 C9 4.8(10) . . . . ?
N2 C20 C21 C17 -3.4(11) . . . . ?
N3 C25 C26 C22 3.1(10) . . . . ?
N4 C14 C17 C18 158.6(6) . . . . ?
N4 C14 C17 C21 -22.9(8) . . . . ?
N4 C15 C16 C12 -0.7(8) . . . . ?
N4 C15 C22 C23 20.8(8) . . . . ?
N4 C15 C22 C26 -159.2(6) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C1 C2 C6 C2 179.6(6) . . . 2_654 ?
C2 C3 C4 C3 0.1(4) . . . 2_654 ?
C2 C3 C4 C5 -179.9(4) . . . . ?
C3 C2 C6 C2 0.1(4) . . . 2_654 ?
C3 C4 C5 O3 -8.1(3) 2_654 . . . ?
C3 C4 C5 O3 171.9(3) 2_654 . . 2_654 ?
C3 C4 C5 O3 -8.1(3) . . . 2_654 ?
C3 C4 C5 O3 171.9(3) . . . . ?
C6 C2 C3 C4 -0.2(7) . . . . ?
C7 N1 C11 C10 1.8(11) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
C7 C8 C9 C12 179.3(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C8 C9 C12 C13 35.8(8) . . . . ?
C8 C9 C12 C16 -143.1(6) . . . . ?
C9 C10 C11 N1 1.0(12) . . . . ?
C9 C12 C13 C14 -179.6(5) . . . . ?
C9 C12 C16 C15 179.6(5) . . . . ?
C10 C9 C12 C13 -143.1(6) . . . . ?
C10 C9 C12 C16 37.9(8) . . . . ?
C11 N1 C7 C8 -4.7(10) . . . . ?
C12 C9 C10 C11 178.0(6) . . . . ?
C12 C13 C14 N4 0.7(9) . . . . ?
C12 C13 C14 C17 -178.1(5) . . . . ?
C13 C12 C16 C15 0.7(8) . . . . ?
C13 C14 C17 C18 -22.5(9) . . . . ?
C13 C14 C17 C21 155.9(6) . . . . ?
C14 N4 C15 C16 0.7(8) . . . . ?
C14 N4 C15 C22 179.1(5) . . . . ?
C14 C17 C18 C19 -177.5(6) . . . . ?
C14 C17 C21 C20 -179.1(6) . . . . ?
C15 N4 C14 C13 -0.7(8) . . . . ?
C15 N4 C14 C17 178.1(5) . . . . ?
C15 C22 C23 C24 177.3(6) . . . . ?
C15 C22 C26 C25 -179.2(5) . . . . ?
C16 C12 C13 C14 -0.7(9) . . . . ?
C16 C15 C22 C23 -160.8(6) . . . . ?
C16 C15 C22 C26 19.2(8) . . . . ?
C17 C18 C19 N2 -3.8(11) . . . . ?
C18 C17 C21 C20 -0.6(9) . . . . ?
C19 N2 C20 C21 3.8(10) . . . . ?
C20 N2 C19 C18 -0.1(10) . . . . ?
C21 C17 C18 C19 4.0(9) . . . . ?
C22 C15 C16 C12 -179.1(5) . . . . ?
C22 C23 C24 N3 1.0(10) . . . . ?
C23 C22 C26 C25 0.8(9) . . . . ?
C24 N3 C25 C26 -4.8(9) . . . . ?
C25 N3 C24 C23 2.7(10) . . . . ?
C26 C22 C23 C24 -2.7(9) . . . . ?

_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 0.000 0.500 -0.355 197.8 74.5 '4 2H2O'
2 0.250 0.250 0.500 121.5 33.6 '2 2H2O'
3 0.250 0.750 0.000 121.5 33.6 '2 2H2O'
4 0.500 0.000 -0.227 197.8 74.5 '4 2H2O'
5 0.750 0.250 0.000 121.5 33.6 '2 2H2O'
6 0.750 0.750 0.500 121.5 33.6 '2 2H2O'

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