# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2471448'
loop_
_audit_author_name
_audit_author_address
'Dhouha ABID'
;Johannes Gutenberg University
Germany
;
# end Validation Reply Form

_audit_update_record             
;
2025-07-09 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
#Added by publCIF

# start Validation Reply Form
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01833 Ang.  
RESPONSE: The observed bond precision, leading to PLATXXX_ALERT_3_X, can be attributed to the relatively small crystal size or the presence of disorder within the crystal lattice. Despite this, the overall refinement quality, including R-factors, residual density are excellent.
;
# publcif _publ_body_element loop end



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Co2 N2 O12'
_chemical_formula_weight         742.53

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.7742(6)
_cell_length_b                   13.3966(10)
_cell_length_c                   18.5196(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.596(8)
_cell_angle_gamma                90
_cell_volume                     1665.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4602
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      32.9

_exptl_crystal_description       Pink
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20923
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         32.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9908
_reflns_number_gt                4602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration 'C30 H41 Co2 N2 O12'
_refine_ls_number_reflns         9908
_refine_ls_number_parameters     482
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2546
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2296(2) -0.07572(10) 0.22474(8) 0.0385(4) Uani 1 1 d . . . . .
Co2 Co 1.3077(2) 0.56930(9) 0.27088(8) 0.0372(4) Uani 1 1 d . . . . .
O1W O 0.0415(11) -0.2021(6) 0.2177(4) 0.0402(19) Uani 1 1 d . . . . .
H1WA H -0.070571 -0.187584 0.193683 0.060 Uiso 1 1 d R U . . .
H1WB H 0.088812 -0.247063 0.192561 0.060 Uiso 1 1 d R U . . .
O2W O 0.4169(12) -0.1586(7) 0.1679(5) 0.047(2) Uani 1 1 d . . . . .
H2WA H 0.526532 -0.127723 0.167873 0.071 Uiso 1 1 d R U . . .
H2WB H 0.448697 -0.212470 0.190841 0.071 Uiso 1 1 d R U . . .
O3W O 1.4895(11) 0.7000(6) 0.2804(4) 0.042(2) Uani 1 1 d . . . . .
H3WA H 1.594720 0.688395 0.309663 0.062 Uiso 1 1 d R U . . .
H3WB H 1.430487 0.745860 0.301069 0.062 Uiso 1 1 d R U . . .
O4W O 1.1155(12) 0.6505(7) 0.3258(4) 0.046(2) Uani 1 1 d . . . . .
H4WA H 1.026341 0.611747 0.338383 0.069 Uiso 1 1 d R U . . .
H4WB H 1.051269 0.691673 0.296447 0.069 Uiso 1 1 d R U . . .
N1 N 1.1167(14) 0.4473(8) 0.2592(6) 0.048(3) Uani 1 1 d . . . . .
C1 C -0.195(2) 0.1820(11) -0.0225(8) 0.060(4) Uani 1 1 d . . . . .
H1A H -0.263645 0.245692 -0.024122 0.072 Uiso 1 1 calc R U . . .
H1B H -0.079732 0.188358 -0.048112 0.072 Uiso 1 1 calc R U . . .
C2 C 0.9263(17) 0.4566(9) 0.2311(6) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.883764 0.520121 0.215828 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7895(17) 0.3835(8) 0.2227(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.659667 0.396697 0.201764 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8459(19) 0.2867(10) 0.2462(7) 0.053(3) Uani 1 1 d . . . . .
C5 C 1.042(2) 0.2719(11) 0.2731(10) 0.074(5) Uani 1 1 d . . . . .
H5 H 1.087959 0.208658 0.287830 0.089 Uiso 1 1 calc R U . . .
C6 C 1.1732(19) 0.3530(10) 0.2780(9) 0.063(4) Uani 1 1 d . . . . .
H6 H 1.306589 0.341493 0.295113 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7024(18) 0.2031(9) 0.2399(7) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.7431(18) 0.1142(10) 0.2764(7) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.864703 0.105948 0.305592 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6051(18) 0.0365(10) 0.2703(7) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.639374 -0.023304 0.294171 0.059 Uiso 1 1 calc R U . . .
N10 N 0.4258(15) 0.0449(8) 0.2314(6) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.3871(18) 0.1308(10) 0.1933(8) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.266882 0.136490 0.162834 0.068 Uiso 1 1 calc R U . . .
C12 C 0.515(2) 0.2080(10) 0.1975(8) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.477860 0.266121 0.171694 0.076 Uiso 1 1 calc R U . . .
O13 O 0.0548(12) -0.0077(6) 0.1431(4) 0.044(2) Uani 1 1 d . . . . .
C14 C -0.1282(18) -0.0225(9) 0.1216(6) 0.043(3) Uani 1 1 d . . . . .
O15 O -0.2253(11) -0.0950(6) 0.1413(4) 0.044(2) Uani 1 1 d . . . . .
C16 C -0.2358(18) 0.0481(9) 0.0662(6) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.365903 0.062560 0.081468 0.052 Uiso 1 1 calc R U . . .
C17 C -0.274(2) 0.0057(11) -0.0121(8) 0.056(3) Uani 1 1 d . . . . .
C18 C -0.3347(17) 0.1001(8) -0.0571(6) 0.039(3) Uani 1 1 d . . . . .
C20 C -0.130(2) 0.1482(11) 0.0592(7) 0.064(4) Uani 1 1 d . . . . .
H20A H 0.013131 0.140188 0.069004 0.077 Uiso 1 1 calc R U . . .
H20B H -0.171915 0.196824 0.092904 0.077 Uiso 1 1 calc R U . . .
C21 C -0.090(2) -0.0431(11) -0.0338(8) 0.060(4) Uani 1 1 d . . . . .
H21A H 0.013970 0.005494 -0.032982 0.090 Uiso 1 1 calc R U . . .
H21B H -0.120226 -0.070119 -0.081972 0.090 Uiso 1 1 calc R U . . .
H21C H -0.048140 -0.095852 -0.000154 0.090 Uiso 1 1 calc R U . . .
C22 C -0.4423(19) -0.0741(12) -0.0171(8) 0.067(4) Uani 1 1 d . . . . .
H22A H -0.391474 -0.134309 0.006677 0.100 Uiso 1 1 calc R U . . .
H22B H -0.488665 -0.087955 -0.067300 0.100 Uiso 1 1 calc R U . . .
H22C H -0.550562 -0.049274 0.006381 0.100 Uiso 1 1 calc R U . . .
C23 C -0.553(2) 0.1296(12) -0.0507(7) 0.071(4) Uani 1 1 d . . . . .
H23A H -0.571678 0.132934 -0.000206 0.107 Uiso 1 1 calc R U . . .
H23B H -0.642025 0.080608 -0.074897 0.107 Uiso 1 1 calc R U . . .
H23C H -0.581803 0.193660 -0.072962 0.107 Uiso 1 1 calc R U . . .
C24 C -0.3164(17) 0.0852(9) -0.1362(7) 0.040(3) Uani 1 1 d . . . . .
O25 O -0.4451(12) 0.0321(6) -0.1779(5) 0.048(2) Uani 1 1 d . . . . .
O26 O -0.1793(12) 0.1246(6) -0.1672(4) 0.042(2) Uani 1 1 d . . . . .
O27 O 0.3479(12) -0.1302(7) 0.3324(5) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.209(2) -0.0837(11) 0.3561(7) 0.050(3) Uani 1 1 d . . . . .
O29 O 0.0920(12) -0.0277(7) 0.3156(4) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.174(2) -0.0966(11) 0.4361(7) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.034627 -0.112658 0.439608 0.065 Uiso 0.5 1 calc R U P A 2
C33 C 0.2373(18) -0.0500(11) 0.5622(7) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.236881 -0.117127 0.583224 0.060 Uiso 0.5 1 calc R U P B 1
C31A C -0.022(4) -0.029(2) 0.4567(13) 0.066(7) Uani 0.5 1 d . . P C 1
H31A H -0.027158 0.035070 0.432184 0.079 Uiso 0.5 1 calc R U P C 1
H31B H -0.145645 -0.064272 0.441637 0.079 Uiso 0.5 1 calc R U P C 1
C32A C 0.010(4) -0.014(3) 0.5413(14) 0.074(9) Uani 0.5 1 d . . P C 1
H32A H -0.080293 -0.055675 0.564800 0.089 Uiso 0.5 1 calc R U P C 1
H32B H -0.006788 0.054846 0.554433 0.089 Uiso 0.5 1 calc R U P C 1
C34A C 0.332(3) -0.0551(18) 0.4967(12) 0.041(4) Uani 0.5 1 d . . P C 1
C35A C 0.093(5) -0.199(2) 0.4527(16) 0.080(9) Uani 0.5 1 d . . P C 1
H35A H -0.025493 -0.211935 0.419599 0.121 Uiso 0.5 1 calc R U P C 1
H35B H 0.061612 -0.199292 0.501813 0.121 Uiso 0.5 1 calc R U P C 1
H35C H 0.190989 -0.248679 0.447334 0.121 Uiso 0.5 1 calc R U P C 1
C36A C 0.507(4) -0.127(2) 0.5084(15) 0.066(7) Uani 0.5 1 d . . P C 1
H36A H 0.468199 -0.186346 0.531590 0.099 Uiso 0.5 1 calc R U P C 1
H36B H 0.615573 -0.095587 0.538824 0.099 Uiso 0.5 1 calc R U P C 1
H36C H 0.548271 -0.143405 0.462265 0.099 Uiso 0.5 1 calc R U P C 1
C37A C 0.379(8) 0.058(4) 0.465(3) 0.098(16) Uani 0.5 1 d . . P C 1
H37A H 0.411931 0.052128 0.416115 0.147 Uiso 0.5 1 calc R U P C 1
H37B H 0.489625 0.087459 0.495495 0.147 Uiso 0.5 1 calc R U P C 1
H37C H 0.264099 0.099892 0.464634 0.147 Uiso 0.5 1 calc R U P C 1
C31B C 0.320(4) -0.184(2) 0.4705(15) 0.054(6) Uani 0.5 1 d . . P C 2
H31C H 0.254270 -0.248104 0.465364 0.065 Uiso 0.5 1 calc R U P C 2
H31D H 0.440181 -0.186138 0.447491 0.065 Uiso 0.5 1 calc R U P C 2
C32B C 0.367(4) -0.154(2) 0.5513(14) 0.053(6) Uani 0.5 1 d . . P C 2
H32C H 0.508132 -0.141798 0.563906 0.063 Uiso 0.5 1 calc R U P C 2
H32D H 0.327445 -0.206812 0.582225 0.063 Uiso 0.5 1 calc R U P C 2
C34B C 0.241(4) -0.006(2) 0.4814(14) 0.045(4) Uani 0.5 1 d . . P C 2
C35B C 0.042(4) -0.082(2) 0.5758(14) 0.056(6) Uani 0.5 1 d . . P C 2
H35D H -0.030233 -0.026157 0.591222 0.083 Uiso 0.5 1 calc R U P C 2
H35E H 0.055241 -0.132235 0.613160 0.083 Uiso 0.5 1 calc R U P C 2
H35F H -0.028737 -0.109468 0.531852 0.083 Uiso 0.5 1 calc R U P C 2
C36B C 0.090(4) 0.080(2) 0.4676(13) 0.050(6) Uani 0.5 1 d . . P C 2
H36D H 0.096910 0.108281 0.420365 0.076 Uiso 0.5 1 calc R U P C 2
H36E H 0.120835 0.130635 0.504158 0.076 Uiso 0.5 1 calc R U P C 2
H36F H -0.041933 0.055148 0.469812 0.076 Uiso 0.5 1 calc R U P C 2
C37B C 0.442(5) 0.035(2) 0.4765(16) 0.033(5) Uani 0.5 1 d . U P C 2
H37D H 0.538455 -0.017949 0.484722 0.050 Uiso 0.5 1 calc R U P C 2
H37E H 0.471824 0.085665 0.512550 0.050 Uiso 0.5 1 calc R U P C 2
H37F H 0.444844 0.062405 0.428864 0.050 Uiso 0.5 1 calc R U P C 2
C38 C 0.3367(18) 0.0213(10) 0.6210(7) 0.043(3) Uani 1 1 d . . . . .
O39 O 0.2445(12) 0.0935(7) 0.6409(5) 0.050(2) Uani 1 1 d . . . . .
O40 O 0.5145(11) -0.0014(6) 0.6485(4) 0.044(2) Uani 1 1 d . . . . .


_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 O13 2.011(8) . ?
Co1 O2W 2.075(8) . ?
Co1 N10 2.086(11) . ?
Co1 O1W 2.112(8) . ?
Co1 O29 2.128(8) . ?
Co1 O27 2.175(10) . ?
Co1 C28 2.457(12) . ?
Co2 O40 2.025(8) 2_756 ?
Co2 O4W 2.064(8) . ?
Co2 N1 2.078(10) . ?
Co2 O25 2.123(8) 2_655 ?
Co2 O26 2.134(8) 2_655 ?
Co2 O3W 2.135(8) . ?
Co2 C24 2.512(12) 2_655 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8507 . ?
O3W H3WB 0.8508 . ?
O4W H4WA 0.8522 . ?
O4W H4WB 0.8522 . ?
N1 C2 1.331(15) . ?
N1 C6 1.352(17) . ?
C1 C18 1.532(18) . ?
C1 C20 1.586(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.344(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(19) . ?
C4 C7 1.477(14) . ?
C5 C6 1.397(19) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(19) . ?
C7 C12 1.405(18) . ?
C8 C9 1.394(17) . ?
C8 H8 0.9300 . ?
C9 N10 1.332(15) . ?
C9 H9 0.9300 . ?
N10 C11 1.358(16) . ?
C11 C12 1.343(18) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O13 C14 1.266(14) . ?
C14 O15 1.254(14) . ?
C14 C16 1.510(17) . ?
C16 C20 1.533(18) . ?
C16 C17 1.546(17) . ?
C16 H16 0.9800 . ?
C17 C21 1.503(19) . ?
C17 C18 1.541(18) . ?
C17 C22 1.559(19) . ?
C18 C24 1.499(16) . ?
C18 C23 1.554(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O26 1.269(13) . ?
C24 O25 1.297(14) . ?
O27 C28 1.253(15) . ?
C28 O29 1.264(15) . ?
C28 C30 1.541(17) . ?
C30 C34B 1.51(3) . ?
C30 C35A 1.52(3) . ?
C30 C34A 1.55(3) . ?
C30 C31B 1.60(3) . ?
C30 C31A 1.69(3) . ?
C30 H30 0.9800 . ?
C33 C35B 1.44(3) . ?
C33 C34A 1.45(2) . ?
C33 C38 1.534(18) . ?
C33 C32A 1.61(3) . ?
C33 C34B 1.61(3) . ?
C33 C32B 1.67(3) . ?
C33 H33 0.9800 . ?
C31A C32A 1.57(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C34A C36A 1.52(4) . ?
C34A C37A 1.68(5) . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C31B C32B 1.54(3) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C34B C37B 1.48(5) . ?
C34B C36B 1.54(4) . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38 O39 1.234(15) . ?
C38 O40 1.281(15) . ?

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
O13 Co1 O2W 101.5(4) . . ?
O13 Co1 N10 90.1(4) . . ?
O2W Co1 N10 91.0(4) . . ?
O13 Co1 O1W 91.5(3) . . ?
O2W Co1 O1W 86.8(3) . . ?
N10 Co1 O1W 177.5(4) . . ?
O13 Co1 O29 100.5(3) . . ?
O2W Co1 O29 157.5(4) . . ?
N10 Co1 O29 93.5(4) . . ?
O1W Co1 O29 88.1(3) . . ?
O13 Co1 O27 161.9(3) . . ?
O2W Co1 O27 96.3(3) . . ?
N10 Co1 O27 92.9(4) . . ?
O1W Co1 O27 86.2(3) . . ?
O29 Co1 O27 61.5(3) . . ?
O13 Co1 C28 131.3(4) . . ?
O2W Co1 C28 126.6(4) . . ?
N10 Co1 C28 95.4(5) . . ?
O1W Co1 C28 85.1(4) . . ?
O29 Co1 C28 31.0(4) . . ?
O27 Co1 C28 30.6(4) . . ?
O40 Co2 O4W 103.6(3) 2_756 . ?
O40 Co2 N1 90.6(4) 2_756 . ?
O4W Co2 N1 92.4(4) . . ?
O40 Co2 O25 101.9(3) 2_756 2_655 ?
O4W Co2 O25 153.6(3) . 2_655 ?
N1 Co2 O25 93.7(4) . 2_655 ?
O40 Co2 O26 163.3(3) 2_756 2_655 ?
O4W Co2 O26 93.0(3) . 2_655 ?
N1 Co2 O26 90.3(4) . 2_655 ?
O25 Co2 O26 61.4(3) 2_655 2_655 ?
O40 Co2 O3W 92.4(3) 2_756 . ?
O4W Co2 O3W 85.5(3) . . ?
N1 Co2 O3W 176.7(4) . . ?
O25 Co2 O3W 87.1(3) 2_655 . ?
O26 Co2 O3W 87.2(3) 2_655 . ?
O40 Co2 C24 133.0(4) 2_756 2_655 ?
O4W Co2 C24 122.9(4) . 2_655 ?
N1 Co2 C24 93.4(4) . 2_655 ?
O25 Co2 C24 31.1(3) 2_655 2_655 ?
O26 Co2 C24 30.3(3) 2_655 2_655 ?
O3W Co2 C24 85.6(3) . 2_655 ?
Co1 O1W H1WA 109.8 . . ?
Co1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
Co1 O2W H2WA 109.4 . . ?
Co1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.5 . . ?
Co2 O3W H3WA 109.1 . . ?
Co2 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 104.5 . . ?
Co2 O4W H4WA 109.3 . . ?
Co2 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 104.4 . . ?
C2 N1 C6 114.6(11) . . ?
C2 N1 Co2 121.6(8) . . ?
C6 N1 Co2 123.8(9) . . ?
C18 C1 C20 105.8(11) . . ?
C18 C1 H1A 110.6 . . ?
C20 C1 H1A 110.6 . . ?
C18 C1 H1B 110.6 . . ?
C20 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N1 C2 C3 126.4(11) . . ?
N1 C2 H2 116.8 . . ?
C3 C2 H2 116.8 . . ?
C2 C3 C4 118.8(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 117.2(12) . . ?
C5 C4 C7 121.0(11) . . ?
C3 C4 C7 121.8(11) . . ?
C4 C5 C6 119.1(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 123.7(12) . . ?
N1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C12 114.9(12) . . ?
C8 C7 C4 122.0(11) . . ?
C12 C7 C4 123.1(10) . . ?
C7 C8 C9 121.1(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N10 C9 C8 122.4(13) . . ?
N10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 N10 C11 116.9(11) . . ?
C9 N10 Co1 119.7(9) . . ?
C11 N10 Co1 123.2(8) . . ?
C12 C11 N10 122.9(12) . . ?
C12 C11 H11 118.5 . . ?
N10 C11 H11 118.5 . . ?
C11 C12 C7 121.6(13) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 O13 Co1 128.3(8) . . ?
O15 C14 O13 124.0(12) . . ?
O15 C14 C16 117.3(10) . . ?
O13 C14 C16 118.7(10) . . ?
C14 C16 C20 114.6(11) . . ?
C14 C16 C17 114.3(11) . . ?
C20 C16 C17 105.3(11) . . ?
C14 C16 H16 107.4 . . ?
C20 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C21 C17 C18 112.6(11) . . ?
C21 C17 C16 111.7(12) . . ?
C18 C17 C16 101.9(11) . . ?
C21 C17 C22 108.1(13) . . ?
C18 C17 C22 112.8(12) . . ?
C16 C17 C22 109.7(11) . . ?
C24 C18 C1 112.2(10) . . ?
C24 C18 C17 111.6(10) . . ?
C1 C18 C17 104.7(11) . . ?
C24 C18 C23 108.2(10) . . ?
C1 C18 C23 109.1(11) . . ?
C17 C18 C23 111.0(10) . . ?
C16 C20 C1 104.9(11) . . ?
C16 C20 H20A 110.8 . . ?
C1 C20 H20A 110.8 . . ?
C16 C20 H20B 110.8 . . ?
C1 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O26 C24 O25 115.7(10) . . ?
O26 C24 C18 123.1(11) . . ?
O25 C24 C18 121.2(10) . . ?
O26 C24 Co2 58.1(6) . 2_645 ?
O25 C24 Co2 57.7(6) . 2_645 ?
C18 C24 Co2 175.6(8) . 2_645 ?
C24 O25 Co2 91.3(6) . 2_645 ?
C24 O26 Co2 91.5(7) . 2_645 ?
C28 O27 Co1 87.2(8) . . ?
O27 C28 O29 121.9(11) . . ?
O27 C28 C30 119.9(12) . . ?
O29 C28 C30 118.1(11) . . ?
O27 C28 Co1 62.2(7) . . ?
O29 C28 Co1 60.0(6) . . ?
C30 C28 Co1 173.1(10) . . ?
C28 O29 Co1 89.0(7) . . ?
C34B C30 C28 111.8(14) . . ?
C35A C30 C28 113.7(15) . . ?
C35A C30 C34A 114.2(18) . . ?
C28 C30 C34A 118.6(13) . . ?
C34B C30 C31B 103.8(16) . . ?
C28 C30 C31B 107.4(14) . . ?
C35A C30 C31A 96.8(18) . . ?
C28 C30 C31A 112.5(13) . . ?
C34A C30 C31A 97.5(15) . . ?
C34B C30 H30 111.2 . . ?
C28 C30 H30 111.2 . . ?
C31B C30 H30 111.2 . . ?
C35B C33 C38 112.9(13) . . ?
C34A C33 C38 115.1(13) . . ?
C34A C33 C32A 109.0(16) . . ?
C38 C33 C32A 107.6(14) . . ?
C35B C33 C34B 113.4(17) . . ?
C38 C33 C34B 111.9(14) . . ?
C35B C33 C32B 106.2(17) . . ?
C38 C33 C32B 114.6(14) . . ?
C34B C33 C32B 96.7(15) . . ?
C34A C33 H33 108.3 . . ?
C38 C33 H33 108.3 . . ?
C32A C33 H33 108.3 . . ?
C32A C31A C30 106.4(19) . . ?
C32A C31A H31A 110.4 . . ?
C30 C31A H31A 110.4 . . ?
C32A C31A H31B 110.4 . . ?
C30 C31A H31B 110.4 . . ?
H31A C31A H31B 108.6 . . ?
C31A C32A C33 101.9(17) . . ?
C31A C32A H32A 111.4 . . ?
C33 C32A H32A 111.4 . . ?
C31A C32A H32B 111.4 . . ?
C33 C32A H32B 111.4 . . ?
H32A C32A H32B 109.3 . . ?
C33 C34A C36A 109(2) . . ?
C33 C34A C30 106.7(15) . . ?
C36A C34A C30 109.2(18) . . ?
C33 C34A C37A 112(2) . . ?
C36A C34A C37A 116(3) . . ?
C30 C34A C37A 103(2) . . ?
C30 C35A H35A 109.5 . . ?
C30 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C30 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34A C37A H37A 109.5 . . ?
C34A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C34A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C32B C31B C30 104(2) . . ?
C32B C31B H31C 111.0 . . ?
C30 C31B H31C 111.0 . . ?
C32B C31B H31D 111.0 . . ?
C30 C31B H31D 111.0 . . ?
H31C C31B H31D 109.0 . . ?
C31B C32B C33 107(2) . . ?
C31B C32B H32C 110.4 . . ?
C33 C32B H32C 110.4 . . ?
C31B C32B H32D 110.4 . . ?
C33 C32B H32D 110.4 . . ?
H32C C32B H32D 108.6 . . ?
C37B C34B C30 118(2) . . ?
C37B C34B C36B 108(2) . . ?
C30 C34B C36B 111(2) . . ?
C37B C34B C33 109(2) . . ?
C30 C34B C33 100.6(17) . . ?
C36B C34B C33 109.5(18) . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34B C37B H37D 109.5 . . ?
C34B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O39 C38 O40 123.6(12) . . ?
O39 C38 C33 120.5(11) . . ?
O40 C38 C33 115.9(11) . . ?
C38 O40 Co2 128.3(8) . 2_746 ?

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
C6 N1 C2 C3 2.5(19) . . . . ?
Co2 N1 C2 C3 -178.4(10) . . . . ?
N1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C7 178.8(11) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C7 C4 C5 C6 180.0(14) . . . . ?
C2 N1 C6 C5 -4(2) . . . . ?
Co2 N1 C6 C5 177.0(13) . . . . ?
C4 C5 C6 N1 2(3) . . . . ?
C5 C4 C7 C8 16(2) . . . . ?
C3 C4 C7 C8 -165.7(15) . . . . ?
C5 C4 C7 C12 -164.2(15) . . . . ?
C3 C4 C7 C12 14(2) . . . . ?
C12 C7 C8 C9 0.1(19) . . . . ?
C4 C7 C8 C9 179.5(11) . . . . ?
C7 C8 C9 N10 -2.4(19) . . . . ?
C8 C9 N10 C11 4.5(18) . . . . ?
C8 C9 N10 Co1 179.6(9) . . . . ?
C9 N10 C11 C12 -5(2) . . . . ?
Co1 N10 C11 C12 -179.6(11) . . . . ?
N10 C11 C12 C7 3(2) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
C4 C7 C12 C11 -179.7(13) . . . . ?
Co1 O13 C14 O15 -11.9(17) . . . . ?
Co1 O13 C14 C16 171.1(7) . . . . ?
O15 C14 C16 C20 164.8(11) . . . . ?
O13 C14 C16 C20 -18.1(16) . . . . ?
O15 C14 C16 C17 -73.6(13) . . . . ?
O13 C14 C16 C17 103.6(13) . . . . ?
C14 C16 C17 C21 -46.3(16) . . . . ?
C20 C16 C17 C21 80.4(15) . . . . ?
C14 C16 C17 C18 -166.8(10) . . . . ?
C20 C16 C17 C18 -40.1(13) . . . . ?
C14 C16 C17 C22 73.5(14) . . . . ?
C20 C16 C17 C22 -159.8(12) . . . . ?
C20 C1 C18 C24 -146.5(11) . . . . ?
C20 C1 C18 C17 -25.3(14) . . . . ?
C20 C1 C18 C23 93.6(13) . . . . ?
C21 C17 C18 C24 41.9(16) . . . . ?
C16 C17 C18 C24 161.8(10) . . . . ?
C22 C17 C18 C24 -80.7(13) . . . . ?
C21 C17 C18 C1 -79.7(14) . . . . ?
C16 C17 C18 C1 40.1(12) . . . . ?
C22 C17 C18 C1 157.6(11) . . . . ?
C21 C17 C18 C23 162.7(12) . . . . ?
C16 C17 C18 C23 -77.5(13) . . . . ?
C22 C17 C18 C23 40.0(15) . . . . ?
C14 C16 C20 C1 151.0(11) . . . . ?
C17 C16 C20 C1 24.5(15) . . . . ?
C18 C1 C20 C16 0.4(15) . . . . ?
C1 C18 C24 O26 10.4(17) . . . . ?
C17 C18 C24 O26 -106.8(13) . . . . ?
C23 C18 C24 O26 130.8(12) . . . . ?
C1 C18 C24 O25 -167.9(11) . . . . ?
C17 C18 C24 O25 74.9(15) . . . . ?
C23 C18 C24 O25 -47.5(15) . . . . ?
O26 C24 O25 Co2 -3.4(10) . . . 2_645 ?
C18 C24 O25 Co2 175.0(10) . . . 2_645 ?
O25 C24 O26 Co2 3.4(10) . . . 2_645 ?
C18 C24 O26 Co2 -175.0(10) . . . 2_645 ?
Co1 O27 C28 O29 -5.5(14) . . . . ?
Co1 O27 C28 C30 172.4(12) . . . . ?
O27 C28 O29 Co1 5.6(14) . . . . ?
C30 C28 O29 Co1 -172.4(11) . . . . ?
O27 C28 C30 C34B 106.2(18) . . . . ?
O29 C28 C30 C34B -75.8(19) . . . . ?
O27 C28 C30 C35A -70(2) . . . . ?
O29 C28 C30 C35A 108(2) . . . . ?
O27 C28 C30 C34A 68(2) . . . . ?
O29 C28 C30 C34A -113.7(17) . . . . ?
O27 C28 C30 C31B -7.0(19) . . . . ?
O29 C28 C30 C31B 171.0(15) . . . . ?
O27 C28 C30 C31A -179.0(16) . . . . ?
O29 C28 C30 C31A -1(2) . . . . ?
C35A C30 C31A C32A 83(3) . . . . ?
C28 C30 C31A C32A -158(2) . . . . ?
C34A C30 C31A C32A -33(2) . . . . ?
C30 C31A C32A C33 12(3) . . . . ?
C34A C33 C32A C31A 15(3) . . . . ?
C38 C33 C32A C31A 140(2) . . . . ?
C38 C33 C34A C36A 82(2) . . . . ?
C32A C33 C34A C36A -157(2) . . . . ?
C38 C33 C34A C30 -159.5(13) . . . . ?
C32A C33 C34A C30 -39(2) . . . . ?
C38 C33 C34A C37A -48(3) . . . . ?
C32A C33 C34A C37A 73(3) . . . . ?
C35A C30 C34A C33 -58(2) . . . . ?
C28 C30 C34A C33 163.3(14) . . . . ?
C31A C30 C34A C33 43(2) . . . . ?
C35A C30 C34A C36A 60(2) . . . . ?
C28 C30 C34A C36A -78(2) . . . . ?
C31A C30 C34A C36A 161(2) . . . . ?
C35A C30 C34A C37A -177(3) . . . . ?
C28 C30 C34A C37A 45(3) . . . . ?
C31A C30 C34A C37A -76(3) . . . . ?
C34B C30 C31B C32B 31(2) . . . . ?
C28 C30 C31B C32B 149.1(17) . . . . ?
C30 C31B C32B C33 2(2) . . . . ?
C35B C33 C32B C31B 86(2) . . . . ?
C38 C33 C32B C31B -148.7(17) . . . . ?
C34B C33 C32B C31B -31(2) . . . . ?
C28 C30 C34B C37B -49(3) . . . . ?
C31B C30 C34B C37B 66(3) . . . . ?
C28 C30 C34B C36B 77(2) . . . . ?
C31B C30 C34B C36B -167.6(19) . . . . ?
C28 C30 C34B C33 -167.0(13) . . . . ?
C31B C30 C34B C33 -51.6(18) . . . . ?
C35B C33 C34B C37B 174(2) . . . . ?
C38 C33 C34B C37B 45(2) . . . . ?
C32B C33 C34B C37B -75(2) . . . . ?
C35B C33 C34B C30 -61(2) . . . . ?
C38 C33 C34B C30 169.5(13) . . . . ?
C32B C33 C34B C30 49.6(18) . . . . ?
C35B C33 C34B C36B 56(3) . . . . ?
C38 C33 C34B C36B -73(2) . . . . ?
C32B C33 C34B C36B 167(2) . . . . ?
C35B C33 C38 O39 -48(2) . . . . ?
C34A C33 C38 O39 118.3(16) . . . . ?
C32A C33 C38 O39 -3(2) . . . . ?
C34B C33 C38 O39 81.0(16) . . . . ?
C32B C33 C38 O39 -170.2(13) . . . . ?
C35B C33 C38 O40 129.3(17) . . . . ?
C34A C33 C38 O40 -64.0(18) . . . . ?
C32A C33 C38 O40 174.3(16) . . . . ?
C34B C33 C38 O40 -101.3(16) . . . . ?
C32B C33 C38 O40 7.5(17) . . . . ?
O39 C38 O40 Co2 0.1(17) . . . 2_746 ?
C33 C38 O40 Co2 -177.5(8) . . . 2_746 ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.105




_publcif_funding_html            
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