# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2232629'
loop_
_audit_author_name
_audit_author_address
'Min Liu'
;Liaoning Normal university
China
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 Co2 N8 O14, 0.5(H2 O)'
_chemical_formula_sum            'C29 H29 Co2 N8 O14.50'
_chemical_formula_weight         839.46
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   29.1298(6)
_cell_length_b                   16.4226(4)
_cell_length_c                   20.0583(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.196(2)
_cell_angle_gamma                90
_cell_volume                     9302.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      0.7
_cell_measurement_theta_min      0.6
_shelx_estimated_absorpt_T_max   0.552
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    6.125
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29258
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.817
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7205
_reflns_number_total             9317
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9317
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.102
_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)+(0.1897P)²+12.8476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2834
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12-H7
 2.2 with sigma of 0.001
3. Restrained planarity
 O4, C25, O5, H5
 with sigma of 0.1
4. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), C9(H9), C22(H22), C5(H5A), C20(H20), C24(H24), C7(H7),
 C27(H27), C16(H16)
5.d Tetrahedral OH refined with riding coordinates:
 O5(H5), O12(H12)
5.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C17(H17A,H17B,
 H17C)
;
_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 0.71284(2) 0.44906(4) 0.58145(4) 0.0319(2) Uani 1 1 d . . . . .
Co2 Co 0.39541(3) 0.58891(5) 0.37161(4) 0.0417(3) Uani 1 1 d . . . . .
O4 O 0.72267(10) 0.1147(2) 0.39167(17) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.68438(11) 0.3407(2) 0.53700(19) 0.0392(8) Uani 1 1 d . . . . .
O14 O 0.19412(12) 0.0786(2) 0.17401(18) 0.0392(8) Uani 1 1 d . . . . .
O11 O 0.26542(12) 0.4348(2) 0.37801(19) 0.0413(8) Uani 1 1 d . . . . .
O5 O 0.66403(11) 0.0568(2) 0.31376(18) 0.0383(8) Uani 1 1 d . . . . .
H5 H 0.666481 0.008633 0.328331 0.058 Uiso 1 1 calc R U . . .
O7 O 0.34649(11) 0.4843(2) 0.46831(19) 0.0415(8) Uani 1 1 d . . . . .
O6 O 0.40472(12) 0.4795(2) 0.41369(19) 0.0441(8) Uani 1 1 d . . . . .
O3 O 0.60825(12) 0.3515(2) 0.5406(2) 0.0453(9) Uani 1 1 d . . . . .
O1 O 0.73567(13) 0.4778(2) 0.49081(19) 0.0453(8) Uani 1 1 d . . . . .
O13 O 0.14427(12) 0.1737(2) 0.1903(2) 0.0532(10) Uani 1 1 d . . . . .
N3 N 0.43393(13) 0.1763(3) 0.3314(2) 0.0382(9) Uani 1 1 d . . . . .
O12 O 0.20150(14) 0.4346(2) 0.2909(2) 0.0634(13) Uani 1 1 d . . . . .
H12 H 0.184567 0.399801 0.265610 0.095 Uiso 1 1 calc DR U . . .
N6 N 0.35350(13) 0.1817(3) 0.3082(2) 0.0381(9) Uani 1 1 d . . . . .
H6 H 0.355371 0.137641 0.284004 0.046 Uiso 1 1 calc R U . . .
N2 N 0.39580(13) 0.2678(3) 0.3940(2) 0.0381(9) Uani 1 1 d . . . . .
O8 O 0.39621(17) 0.5346(3) 0.2743(2) 0.0622(11) Uani 1 1 d . . . . .
N4 N 0.51478(13) 0.1729(3) 0.3531(2) 0.0413(10) Uani 1 1 d . . . . .
H4 H 0.509034 0.137194 0.319358 0.050 Uiso 1 1 calc R U . . .
N1 N 0.48062(13) 0.2604(3) 0.4195(2) 0.0392(9) Uani 1 1 d . . . . .
N5 N 0.44311(13) 0.3441(3) 0.4813(2) 0.0385(9) Uani 1 1 d . . . . .
O10 O 0.54159(13) 0.3627(3) 0.6300(2) 0.0656(13) Uani 1 1 d . . . . .
C8 C 0.22399(15) 0.1915(3) 0.2472(3) 0.0358(10) Uani 1 1 d . . . . .
C3 C 0.39614(15) 0.2105(3) 0.3466(3) 0.0354(10) Uani 1 1 d . . . . .
C9 C 0.27064(15) 0.1637(3) 0.2627(2) 0.0338(9) Uani 1 1 d . . . . .
H9 H 0.277547 0.111800 0.246708 0.041 Uiso 1 1 calc R U . . .
C2 C 0.47563(15) 0.2049(3) 0.3695(3) 0.0372(10) Uani 1 1 d . . . . .
C21 C 0.62673(15) 0.2584(3) 0.4628(3) 0.0373(10) Uani 1 1 d . . . . .
C4 C 0.30748(14) 0.2115(3) 0.3017(2) 0.0326(9) Uani 1 1 d . . . . .
C1 C 0.43995(15) 0.2888(3) 0.4299(3) 0.0373(10) Uani 1 1 d . . . . .
C22 C 0.66039(15) 0.2139(3) 0.4394(2) 0.0330(9) Uani 1 1 d . . . . .
H22 H 0.693233 0.222297 0.458761 0.040 Uiso 1 1 calc R U . . .
C25 C 0.68044(15) 0.1054(3) 0.3635(3) 0.0344(10) Uani 1 1 d . . . . .
C11 C 0.23894(16) 0.3983(3) 0.3310(3) 0.0382(10) Uani 1 1 d . . . . .
C5 C 0.29665(15) 0.2866(3) 0.3274(2) 0.0353(10) Uani 1 1 d . . . . .
H5A H 0.320984 0.318304 0.355972 0.042 Uiso 1 1 calc R U . . .
C13 C 0.38223(16) 0.4542(3) 0.4560(3) 0.0399(11) Uani 1 1 d . . . . .
C23 C 0.64498(15) 0.1567(3) 0.3869(3) 0.0340(10) Uani 1 1 d . . . . .
C19 C 0.56302(15) 0.1889(3) 0.3826(3) 0.0381(11) Uani 1 1 d . . . . .
C20 C 0.57883(15) 0.2455(3) 0.4355(3) 0.0388(11) Uani 1 1 d . . . . .
H20 H 0.556385 0.275437 0.452836 0.047 Uiso 1 1 calc R U . . .
C26 C 0.64119(15) 0.3226(3) 0.5183(3) 0.0360(10) Uani 1 1 d . . . . .
C24 C 0.59664(15) 0.1451(3) 0.3589(3) 0.0369(10) Uani 1 1 d . . . . .
H24 H 0.586529 0.106560 0.322913 0.044 Uiso 1 1 calc R U . . .
C7 C 0.21367(17) 0.2549(2) 0.2732(3) 0.0583(17) Uani 1 1 d . . . . .
H7 H 0.181149 0.266363 0.269305 0.070 Uiso 1 1 calc DR U . . .
C6 C 0.24985(15) 0.3148(3) 0.3107(3) 0.0359(10) Uani 1 1 d . . . . .
C10 C 0.18527(17) 0.1447(3) 0.2008(3) 0.0401(11) Uani 1 1 d . . . . .
C14 C 0.48791(16) 0.3730(3) 0.5210(3) 0.0402(11) Uani 1 1 d . . . . .
H14A H 0.485786 0.432619 0.527049 0.048 Uiso 1 1 calc R U . . .
H14B H 0.512082 0.363052 0.494830 0.048 Uiso 1 1 calc R U . . .
C12 C 0.40059(16) 0.3772(3) 0.4956(3) 0.0419(11) Uani 1 1 d . . . . .
H12A H 0.406883 0.389033 0.545418 0.050 Uiso 1 1 calc R U . . .
H12B H 0.375471 0.335197 0.484805 0.050 Uiso 1 1 calc R U . . .
N8 N 0.7583(3) 0.4223(4) 0.4004(3) 0.0781(19) Uani 1 1 d . . . . .
C27 C 0.7478(2) 0.4196(4) 0.4601(3) 0.0517(13) Uani 1 1 d . . . . .
H27 H 0.749681 0.367970 0.481905 0.062 Uiso 1 1 calc R U . . .
N7 N 0.3747(3) 0.4319(4) 0.1994(3) 0.0730(17) Uani 1 1 d . . . . .
C16 C 0.3822(3) 0.4648(5) 0.2626(4) 0.0647(17) Uani 1 1 d . . . . .
H16 H 0.376525 0.432727 0.299122 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5042(2) 0.3344(5) 0.5907(4) 0.0681(19) Uani 1 1 d . . . . .
O9 O 0.4801(2) 0.2777(6) 0.6047(4) 0.149(4) Uani 1 1 d . . . . .
C18 C 0.3608(4) 0.3462(6) 0.1905(4) 0.088(2) Uani 1 1 d . . . . .
H18A H 0.385211 0.315402 0.175345 0.132 Uiso 1 1 calc R U . . .
H18B H 0.330621 0.341555 0.155857 0.132 Uiso 1 1 calc R U . . .
H18C H 0.357178 0.324109 0.234333 0.132 Uiso 1 1 calc R U . . .
C29 C 0.7732(4) 0.3507(6) 0.3695(5) 0.100(3) Uani 1 1 d . . . . .
H29A H 0.805188 0.359406 0.363151 0.150 Uiso 1 1 calc R U . . .
H29B H 0.751285 0.340595 0.324744 0.150 Uiso 1 1 calc R U . . .
H29C H 0.773398 0.303651 0.399562 0.150 Uiso 1 1 calc R U . . .
C28 C 0.7564(5) 0.4999(7) 0.3617(6) 0.125(4) Uani 1 1 d . . . . .
H28A H 0.723982 0.521134 0.350555 0.187 Uiso 1 1 calc R U . . .
H28B H 0.766300 0.490009 0.319083 0.187 Uiso 1 1 calc R U . . .
H28C H 0.777736 0.539706 0.389870 0.187 Uiso 1 1 calc R U . . .
C17 C 0.3795(4) 0.4761(6) 0.1397(4) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.387048 0.533114 0.152062 0.143 Uiso 1 1 calc R U . . .
H17B H 0.349788 0.473197 0.104049 0.143 Uiso 1 1 calc R U . . .
H17C H 0.405094 0.452037 0.122247 0.143 Uiso 1 1 calc R U . . .
O1W O 0.500000 0.0400(4) 0.250000 0.0495(13) Uani 1 2 d GS T P . .
H1WA H 0.487834 0.046496 0.206169 0.074 Uiso 0.5 1 d G U P . .
H1WB H 0.476945 0.020492 0.265697 0.074 Uiso 0.5 1 d G U P . .


_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 O4 2.103(3) 7_656 ?
Co1 O2 2.071(3) . ?
Co1 O14 2.109(4) 8_556 ?
Co1 O11 2.108(4) 5_666 ?
Co1 O7 2.082(3) 5_666 ?
Co1 O1 2.136(4) . ?
Co2 O6 1.976(4) . ?
Co2 O3 2.039(4) 5_666 ?
Co2 O13 2.028(4) 4 ?
Co2 O8 2.151(4) . ?
Co2 O10 2.007(4) 5_666 ?
O4 C25 1.231(5) . ?
O2 C26 1.257(5) . ?
O14 C10 1.266(6) . ?
O11 C11 1.219(6) . ?
O5 H5 0.8400 . ?
O5 C25 1.275(6) . ?
O7 C13 1.231(6) . ?
O6 C13 1.263(7) . ?
O3 C26 1.249(6) . ?
O1 C27 1.235(7) . ?
O13 C10 1.255(6) . ?
N3 C3 1.336(6) . ?
N3 C2 1.351(6) . ?
O12 H12 0.8400 . ?
O12 C11 1.328(6) . ?
N6 H6 0.8800 . ?
N6 C3 1.375(6) . ?
N6 C4 1.403(5) . ?
N2 C3 1.339(6) . ?
N2 C1 1.356(6) . ?
O8 C16 1.221(9) . ?
N4 H4 0.8800 . ?
N4 C2 1.367(6) . ?
N4 C19 1.409(5) . ?
N1 C2 1.336(6) . ?
N1 C1 1.336(6) . ?
N5 C1 1.361(6) . ?
N5 C14 1.433(6) . ?
N5 C12 1.444(6) . ?
O10 C15 1.266(8) . ?
C8 C9 1.394(6) . ?
C8 C7 1.234(6) . ?
C8 C10 1.488(7) . ?
C9 H9 0.9500 . ?
C9 C4 1.402(6) . ?
C21 C22 1.392(6) . ?
C21 C20 1.385(6) . ?
C21 C26 1.516(7) . ?
C4 C5 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(6) . ?
C25 C23 1.496(6) . ?
C11 C6 1.486(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.400(6) . ?
C13 C12 1.519(7) . ?
C23 C24 1.396(6) . ?
C19 C20 1.401(7) . ?
C19 C24 1.390(6) . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.503(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.502(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N8 C27 1.306(8) . ?
N8 C29 1.447(10) . ?
N8 C28 1.486(11) . ?
C27 H27 0.9500 . ?
N7 C16 1.345(9) . ?
N7 C18 1.464(11) . ?
N7 C17 1.436(10) . ?
C16 H16 0.9500 . ?
C15 O9 1.240(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1W H1WA 0.87(4) 2_655 ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.87(11) 2_655 ?
O1W H1WB 0.8699 . ?

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
O4 Co1 O14 94.27(13) 7_656 8_556 ?
O4 Co1 O11 100.76(13) 7_656 5_666 ?
O4 Co1 O1 83.30(14) 7_656 . ?
O2 Co1 O4 85.43(13) . 7_656 ?
O2 Co1 O14 91.78(15) . 8_556 ?
O2 Co1 O11 173.77(13) . 5_666 ?
O2 Co1 O7 92.74(13) . 5_666 ?
O2 Co1 O1 89.94(15) . . ?
O14 Co1 O1 176.91(14) 8_556 . ?
O11 Co1 O14 88.48(15) 5_666 8_556 ?
O11 Co1 O1 90.09(16) 5_666 . ?
O7 Co1 O4 165.76(15) 5_666 7_656 ?
O7 Co1 O14 99.90(14) 5_666 8_556 ?
O7 Co1 O11 81.09(14) 5_666 5_666 ?
O7 Co1 O1 82.58(15) 5_666 . ?
O6 Co2 O3 95.64(16) . 5_666 ?
O6 Co2 O13 152.13(16) . 4 ?
O6 Co2 O8 88.85(17) . . ?
O6 Co2 O10 109.68(19) . 5_666 ?
O3 Co2 O8 175.19(17) 5_666 . ?
O13 Co2 O3 93.24(17) 4 5_666 ?
O13 Co2 O8 81.97(19) 4 . ?
O10 Co2 O3 93.79(17) 5_666 5_666 ?
O10 Co2 O13 95.99(19) 5_666 4 ?
O10 Co2 O8 86.30(19) 5_666 . ?
C25 O4 Co1 141.7(3) . 7_656 ?
C26 O2 Co1 126.7(3) . . ?
C10 O14 Co1 133.1(3) . 8_455 ?
C11 O11 Co1 144.7(4) . 5_666 ?
C25 O5 H5 109.5 . . ?
C13 O7 Co1 139.3(4) . 5_666 ?
C13 O6 Co2 123.2(3) . . ?
C26 O3 Co2 134.5(3) . 5_666 ?
C27 O1 Co1 116.1(4) . . ?
C10 O13 Co2 102.6(3) . 4_545 ?
C3 N3 C2 113.7(4) . . ?
C11 O12 H12 109.5 . . ?
C3 N6 H6 115.0 . . ?
C3 N6 C4 130.0(4) . . ?
C4 N6 H6 115.0 . . ?
C3 N2 C1 112.6(4) . . ?
C16 O8 Co2 119.1(5) . . ?
C2 N4 H4 115.4 . . ?
C2 N4 C19 129.2(4) . . ?
C19 N4 H4 115.4 . . ?
C1 N1 C2 114.7(4) . . ?
C1 N5 C14 121.7(4) . . ?
C1 N5 C12 120.0(4) . . ?
C14 N5 C12 118.3(4) . . ?
C15 O10 Co2 141.7(5) . 5_666 ?
C9 C8 C10 121.2(4) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 C10 118.3(4) . . ?
N3 C3 N6 114.2(4) . . ?
N3 C3 N2 127.4(4) . . ?
N2 C3 N6 118.5(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C4 120.8(4) . . ?
C4 C9 H9 119.6 . . ?
N3 C2 N4 114.7(4) . . ?
N1 C2 N3 125.4(4) . . ?
N1 C2 N4 120.0(4) . . ?
C22 C21 C26 121.3(4) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 C26 117.9(4) . . ?
N6 C4 C5 124.7(4) . . ?
C9 C4 N6 116.1(4) . . ?
C9 C4 C5 119.1(4) . . ?
N2 C1 N5 116.9(4) . . ?
N1 C1 N2 126.2(5) . . ?
N1 C1 N5 117.0(4) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
O4 C25 O5 125.3(4) . . ?
O4 C25 C23 118.3(4) . . ?
O5 C25 C23 116.3(4) . . ?
O11 C11 O12 121.1(5) . . ?
O11 C11 C6 121.9(4) . . ?
O12 C11 C6 116.6(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
O7 C13 O6 127.3(5) . . ?
O7 C13 C12 115.9(5) . . ?
O6 C13 C12 116.8(4) . . ?
C22 C23 C25 119.7(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 C25 120.2(4) . . ?
C20 C19 N4 123.4(4) . . ?
C24 C19 N4 118.3(4) . . ?
C24 C19 C20 118.3(4) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O2 C26 C21 117.5(4) . . ?
O3 C26 O2 127.1(4) . . ?
O3 C26 C21 115.4(4) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 C23 121.1(4) . . ?
C19 C24 H24 119.4 . . ?
C8 C7 H7 118.3 . . ?
C8 C7 C6 123.4(5) . . ?
C6 C7 H7 118.3 . . ?
C11 C6 C7 124.8(4) . . ?
C5 C6 C11 120.0(4) . . ?
C5 C6 C7 115.1(4) . . ?
O14 C10 C8 120.4(4) . . ?
O13 C10 O14 122.6(5) . . ?
O13 C10 C8 117.0(5) . . ?
N5 C14 H14A 108.6 . . ?
N5 C14 H14B 108.6 . . ?
N5 C14 C15 114.5(5) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N5 C12 C13 114.7(5) . . ?
N5 C12 H12A 108.6 . . ?
N5 C12 H12B 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C27 N8 C29 121.9(7) . . ?
C27 N8 C28 121.5(7) . . ?
C29 N8 C28 116.6(7) . . ?
O1 C27 N8 126.2(6) . . ?
O1 C27 H27 116.9 . . ?
N8 C27 H27 116.9 . . ?
C16 N7 C18 118.5(7) . . ?
C16 N7 C17 123.8(7) . . ?
C17 N7 C18 117.7(6) . . ?
O8 C16 N7 121.9(7) . . ?
O8 C16 H16 119.0 . . ?
N7 C16 H16 119.0 . . ?
O10 C15 C14 116.9(6) . . ?
O9 C15 O10 125.6(7) . . ?
O9 C15 C14 117.5(6) . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H1WA O1W H1WA 165.9 . 2_655 ?
H1WA O1W H1WB 80.7 . 2_655 ?
H1WA O1W H1WB 104.6 2_655 2_655 ?
H1WA O1W H1WB 104.6 . . ?
H1WB O1W H1WA 80.7 . 2_655 ?
H1WB O1W H1WB 136.7 . 2_655 ?

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 O4 C25 O5 -32.8(9) 7_656 . . . ?
Co1 O4 C25 C23 149.6(4) 7_656 . . . ?
Co1 O2 C26 O3 -24.7(8) . . . . ?
Co1 O2 C26 C21 155.7(3) . . . . ?
Co1 O14 C10 O13 90.6(6) 8_455 . . . ?
Co1 O14 C10 C8 -89.6(6) 8_455 . . . ?
Co1 O11 C11 O12 -17.8(10) 5_666 . . . ?
Co1 O11 C11 C6 155.0(4) 5_666 . . . ?
Co1 O7 C13 O6 30.1(9) 5_666 . . . ?
Co1 O7 C13 C12 -148.9(4) 5_666 . . . ?
Co1 O1 C27 N8 172.6(6) . . . . ?
Co2 O6 C13 O7 14.2(7) . . . . ?
Co2 O6 C13 C12 -166.9(3) . . . . ?
Co2 O3 C26 O2 -20.4(9) 5_666 . . . ?
Co2 O3 C26 C21 159.2(4) 5_666 . . . ?
Co2 O13 C10 O14 1.6(6) 4_545 . . . ?
Co2 O13 C10 C8 -178.2(4) 4_545 . . . ?
Co2 O8 C16 N7 169.1(6) . . . . ?
Co2 O10 C15 C14 -34.6(13) 5_666 . . . ?
Co2 O10 C15 O9 145.5(9) 5_666 . . . ?
O4 C25 C23 C22 0.4(7) . . . . ?
O4 C25 C23 C24 -176.7(5) . . . . ?
O11 C11 C6 C5 -22.3(8) . . . . ?
O11 C11 C6 C7 156.9(5) . . . . ?
O5 C25 C23 C22 -177.4(5) . . . . ?
O5 C25 C23 C24 5.5(7) . . . . ?
O7 C13 C12 N5 -178.7(4) . . . . ?
O6 C13 C12 N5 2.2(7) . . . . ?
O12 C11 C6 C5 150.8(5) . . . . ?
O12 C11 C6 C7 -30.0(7) . . . . ?
N6 C4 C5 C6 172.2(5) . . . . ?
N4 C19 C20 C21 179.6(5) . . . . ?
N4 C19 C24 C23 -178.5(5) . . . . ?
N5 C14 C15 O10 -174.1(6) . . . . ?
N5 C14 C15 O9 5.8(11) . . . . ?
C8 C9 C4 N6 -173.6(4) . . . . ?
C8 C9 C4 C5 2.6(7) . . . . ?
C8 C7 C6 C11 167.8(5) . . . . ?
C8 C7 C6 C5 -13.0(8) . . . . ?
C3 N3 C2 N4 -177.8(5) . . . . ?
C3 N3 C2 N1 1.7(8) . . . . ?
C3 N6 C4 C9 -174.6(5) . . . . ?
C3 N6 C4 C5 9.5(8) . . . . ?
C3 N2 C1 N1 2.8(8) . . . . ?
C3 N2 C1 N5 -177.2(5) . . . . ?
C9 C8 C7 C6 12.7(8) . . . . ?
C9 C8 C10 O14 -0.6(8) . . . . ?
C9 C8 C10 O13 179.2(5) . . . . ?
C9 C4 C5 C6 -3.5(7) . . . . ?
C2 N3 C3 N6 -179.8(4) . . . . ?
C2 N3 C3 N2 -0.1(8) . . . . ?
C2 N4 C19 C20 -1.8(9) . . . . ?
C2 N4 C19 C24 176.9(5) . . . . ?
C2 N1 C1 N2 -1.4(8) . . . . ?
C2 N1 C1 N5 178.6(5) . . . . ?
C21 C22 C23 C25 -177.0(5) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C4 N6 C3 N3 -168.3(5) . . . . ?
C4 N6 C3 N2 11.9(8) . . . . ?
C4 C5 C6 C11 -173.0(5) . . . . ?
C4 C5 C6 C7 7.8(7) . . . . ?
C1 N2 C3 N3 -2.0(8) . . . . ?
C1 N2 C3 N6 177.8(4) . . . . ?
C1 N1 C2 N3 -1.0(8) . . . . ?
C1 N1 C2 N4 178.4(5) . . . . ?
C1 N5 C14 C15 -101.3(6) . . . . ?
C1 N5 C12 C13 -90.0(6) . . . . ?
C22 C21 C20 C19 -1.5(8) . . . . ?
C22 C21 C26 O2 7.7(7) . . . . ?
C22 C21 C26 O3 -172.0(5) . . . . ?
C22 C23 C24 C19 -0.7(8) . . . . ?
C25 C23 C24 C19 176.4(5) . . . . ?
C19 N4 C2 N3 -179.7(5) . . . . ?
C19 N4 C2 N1 0.8(9) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C20 C21 C26 O2 -171.8(5) . . . . ?
C20 C21 C26 O3 8.5(7) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
C26 C21 C22 C23 -178.5(5) . . . . ?
C26 C21 C20 C19 178.0(5) . . . . ?
C24 C19 C20 C21 0.9(8) . . . . ?
C7 C8 C9 C4 -7.4(8) . . . . ?
C7 C8 C10 O14 -178.7(5) . . . . ?
C7 C8 C10 O13 1.1(8) . . . . ?
C10 C8 C9 C4 174.6(5) . . . . ?
C10 C8 C7 C6 -169.2(5) . . . . ?
C14 N5 C1 N2 -177.8(5) . . . . ?
C14 N5 C1 N1 2.2(7) . . . . ?
C14 N5 C12 C13 88.1(6) . . . . ?
C12 N5 C1 N2 0.2(7) . . . . ?
C12 N5 C1 N1 -179.8(5) . . . . ?
C12 N5 C14 C15 80.6(7) . . . . ?
C18 N7 C16 O8 176.2(8) . . . . ?
C29 N8 C27 O1 178.5(8) . . . . ?
C28 N8 C27 O1 -0.1(14) . . . . ?
C17 N7 C16 O8 -3.6(13) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.331 0.212 3652 895 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
