# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2023529'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2020-08-16 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H82 Co6 N4 O28'
_chemical_formula_weight         1540.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3508 1.1962 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'
_cell_length_a                   11.3580(14)
_cell_length_b                   11.9630(10)
_cell_length_c                   13.6960(8)
_cell_angle_alpha                82.071(4)
_cell_angle_beta                 67.746(5)
_cell_angle_gamma                66.959(10)
_cell_volume                     1584.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    2525
_cell_measurement_theta_min      1.808
_cell_measurement_theta_max      26.999

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0694
_exptl_crystal_size_mid          0.0435
_exptl_crystal_size_min          0.0347
_exptl_absorpt_coefficient_mu    2.245
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
from ABSORP.cbf, the absorption factors used by XDS.
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.79986
_diffrn_radiation_type           synchrotron
_diffrn_source                   LNLS-MX2
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            31749
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        26.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4780
_reflns_number_gt                3949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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_cell_refinement      'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0681P)²+8.5655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4780
_refine_ls_number_parameters     407
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_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
Co2 Co 0.28407(7) 0.54680(6) 0.72875(6) 0.0179(2) Uani 1 1 d . . . . .
Co1 Co 0.38591(7) 0.59277(6) 0.46099(6) 0.0187(2) Uani 1 1 d . . . . .
Co3 Co 0.50520(8) 0.44150(7) 0.82217(6) 0.0231(2) Uani 1 1 d . . . . .
O3 O 0.2589(4) 0.6413(3) 0.6096(3) 0.0193(8) Uani 1 1 d . . . . .
O11 O 0.2558(4) 0.6937(3) 0.7907(3) 0.0210(8) Uani 1 1 d . . . . .
O7 O 0.3059(4) 0.4535(3) 0.8476(3) 0.0222(9) Uani 1 1 d . . . . .
O4 O 0.4423(4) 0.4035(3) 0.5100(3) 0.0205(8) Uani 1 1 d . . . . .
O5 O 0.2967(4) 0.4032(3) 0.6742(3) 0.0197(8) Uani 1 1 d . . . . .
O1 O 0.3555(4) 0.7567(3) 0.3952(3) 0.0269(9) Uani 1 1 d . . . . .
O10 O 0.4084(4) 0.6234(4) 0.8727(3) 0.0285(10) Uani 1 1 d . . . . .
O8 O 0.6149(4) 0.2675(3) 0.7728(3) 0.0258(9) Uani 1 1 d . . . . .
N1 N 0.0955(5) 0.5866(4) 0.7814(4) 0.0210(10) Uani 1 1 d . . . . .
O13 O 0.6957(6) 0.4563(5) 0.7990(5) 0.0635(17) Uani 1 1 d . . . . .
C11 C 0.3667(6) 0.3571(5) 0.5844(4) 0.0207(12) Uani 1 1 d . . . . .
C21 C 0.3178(6) 0.7083(5) 0.8450(4) 0.0216(12) Uani 1 1 d . . . . .
C2 C 0.2978(7) 0.2710(5) 0.9355(5) 0.0271(13) Uani 1 1 d . . . . .
H2 H 0.3873 0.2480 0.9326 0.033 Uiso 1 1 calc R U . . .
O14 O 0.7308(6) 0.6060(6) 0.8400(5) 0.0693(18) Uani 1 1 d . . . . .
C16 C 0.3372(6) 0.7943(5) 0.3098(5) 0.0226(13) Uani 1 1 d . . . . .
C1 C 0.2368(6) 0.3799(5) 0.8903(4) 0.0229(13) Uani 1 1 d . . . . .
C6 C 0.1014(6) 0.4123(5) 0.8933(4) 0.0248(13) Uani 1 1 d . . . . .
C22 C 0.2797(6) 0.8390(5) 0.8789(4) 0.0237(13) Uani 1 1 d . . . . .
C12 C 0.3553(6) 0.2403(5) 0.5629(5) 0.0234(13) Uani 1 1 d . . . . .
C17 C 0.2452(6) 0.9289(5) 0.3056(5) 0.0275(13) Uani 1 1 d . . . . .
C7 C 0.0332(6) 0.5223(5) 0.8470(5) 0.0244(13) Uani 1 1 d . . . . .
H7 H -0.0612 0.5483 0.8656 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0293(7) 0.3357(6) 0.9449(5) 0.0309(14) Uani 1 1 d . . . . .
H5 H -0.0604 0.3571 0.9488 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0943(6) 0.6165(6) 0.5517(5) 0.0263(13) Uani 1 1 d . . . . .
H10A H 0.0976 0.5388 0.5848 0.032 Uiso 1 1 calc R U . . .
H10B H 0.0055 0.6582 0.5449 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0266(6) 0.6973(5) 0.7335(5) 0.0245(13) Uani 1 1 d . . . . .
H8A H 0.0149 0.7685 0.7680 0.029 Uiso 1 1 calc R U . . .
H8B H -0.0628 0.7010 0.7398 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1184(6) 0.6923(5) 0.6169(5) 0.0231(12) Uani 1 1 d . . . . .
H9 H 0.0984 0.7751 0.5894 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2110(7) 0.8488(6) 0.9994(5) 0.0317(14) Uani 1 1 d . . . . .
H24A H 0.2726 0.7914 1.0311 0.048 Uiso 1 1 calc R U . . .
H24B H 0.1884 0.9295 1.0220 0.048 Uiso 1 1 calc R U . . .
H24C H 0.1290 0.8318 1.0206 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2231(7) 0.1972(6) 0.9849(5) 0.0308(14) Uani 1 1 d . . . . .
H3 H 0.2637 0.1250 1.0152 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4119(6) 0.8643(6) 0.8461(5) 0.0307(14) Uani 1 1 d . . . . .
H23A H 0.4719 0.8068 0.8791 0.046 Uiso 1 1 calc R U . . .
H23B H 0.4564 0.8567 0.7708 0.046 Uiso 1 1 calc R U . . .
H23C H 0.3902 0.9451 0.8678 0.046 Uiso 1 1 calc R U . . .
N2 N 0.7404(8) 0.5327(9) 0.7751(5) 0.073(3) Uani 1 1 d D . . . .
C25 C 0.1829(7) 0.9301(5) 0.8267(5) 0.0293(14) Uani 1 1 d . . . . .
H25A H 0.2271 0.9230 0.7514 0.044 Uiso 1 1 calc R U . . .
H25B H 0.1008 0.9132 0.8473 0.044 Uiso 1 1 calc R U . . .
H25C H 0.1602 1.0110 0.8488 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0910(7) 0.2286(6) 0.9901(5) 0.0337(15) Uani 1 1 d . . . . .
H4 H 0.0430 0.1781 1.0237 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3145(8) 0.9847(6) 0.2049(5) 0.0410(17) Uani 1 1 d . . . . .
H19A H 0.3325 0.9388 0.1452 0.062 Uiso 1 1 calc R U . . .
H19B H 0.2557 1.0671 0.2003 0.062 Uiso 1 1 calc R U . . .
H19C H 0.3992 0.9835 0.2057 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2160(8) 1.0011(6) 0.4011(5) 0.0385(16) Uani 1 1 d . . . . .
H18A H 0.1721 0.9653 0.4645 0.058 Uiso 1 1 calc R U . . .
H18B H 0.3005 0.9999 0.4022 0.058 Uiso 1 1 calc R U . . .
H18C H 0.1570 1.0835 0.3968 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3587(7) 0.1574(6) 0.6584(5) 0.0355(16) Uani 1 1 d . . . . .
H15A H 0.2847 0.1987 0.7204 0.053 Uiso 1 1 calc R U . . .
H15B H 0.3494 0.0845 0.6468 0.053 Uiso 1 1 calc R U . . .
H15C H 0.4443 0.1370 0.6679 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1121(7) 0.9263(6) 0.3038(6) 0.0422(17) Uani 1 1 d . . . . .
H20A H 0.0689 0.8909 0.3678 0.063 Uiso 1 1 calc R U . . .
H20B H 0.0516 1.0077 0.2982 0.063 Uiso 1 1 calc R U . . .
H20C H 0.1324 0.8788 0.2444 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4718(8) 0.1771(6) 0.4631(5) 0.0396(17) Uani 1 1 d . . . . .
H13A H 0.5578 0.1556 0.4721 0.059 Uiso 1 1 calc R U . . .
H13B H 0.4622 0.1050 0.4498 0.059 Uiso 1 1 calc R U . . .
H13C H 0.4689 0.2309 0.4044 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2167(8) 0.2758(7) 0.5513(7) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.1449 0.3154 0.6149 0.075 Uiso 1 1 calc R U . . .
H14B H 0.2123 0.3302 0.4931 0.075 Uiso 1 1 calc R U . . .
H14C H 0.2056 0.2043 0.5385 0.075 Uiso 1 1 calc R U . . .
O12A O 0.8209(13) 0.5399(12) 0.6801(9) 0.066(2) Uiso 0.5 1 d D . P A 1
O12B O 0.7524(14) 0.5785(12) 0.6796(9) 0.066(2) Uiso 0.5 1 d D . P A 2
O2 O 0.2011(4) 0.5993(4) 0.4502(3) 0.0302(10) Uani 1 1 d D . . . .
H1O2 H 0.203(7) 0.560(6) 0.399(4) 0.045 Uiso 1 1 d D U . . .
O9 O 0.4846(4) 0.3877(4) 0.9754(3) 0.0289(9) Uani 1 1 d D . . . .
H1O9 H 0.537(6) 0.384(6) 1.012(5) 0.043 Uiso 1 1 d D U . . .
H2O9 H 0.399(3) 0.408(6) 1.022(4) 0.043 Uiso 1 1 d D U . . .
O6 O 0.4810(4) 0.5045(3) 0.6780(3) 0.0200(8) Uani 1 1 d D . . . .
H1O6 H 0.500(6) 0.571(4) 0.665(5) 0.030 Uiso 1 1 d D 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
Co2 N1 1.860(5) . ?
Co2 O7 1.882(4) . ?
Co2 O5 1.900(4) . ?
Co2 O3 1.901(4) . ?
Co2 O11 1.918(4) . ?
Co2 O6 1.943(4) . ?
Co1 O1 1.999(4) . ?
Co1 O3 2.002(4) . ?
Co1 O6 2.078(4) 2_666 ?
Co1 O2 2.129(4) . ?
Co1 O4 2.152(4) 2_666 ?
Co1 O4 2.181(4) . ?
Co3 O8 2.015(4) . ?
Co3 O9 2.061(4) . ?
Co3 O6 2.093(4) . ?
Co3 O10 2.095(4) . ?
Co3 O7 2.104(4) . ?
Co3 O13 2.140(5) . ?
O3 C9 1.436(7) . ?
O11 C21 1.268(7) . ?
O7 C1 1.336(7) . ?
O4 C11 1.280(7) . ?
O4 Co1 2.152(4) 2_666 ?
O5 C11 1.246(7) . ?
O1 C16 1.257(7) . ?
O10 C21 1.267(7) . ?
O8 C16 1.255(7) 2_666 ?
N1 C7 1.286(7) . ?
N1 C8 1.461(7) . ?
O13 N2 1.164(9) . ?
C11 C12 1.529(8) . ?
C21 C22 1.538(8) . ?
C2 C3 1.395(9) . ?
C2 C1 1.399(8) . ?
C2 H2 0.9300 . ?
O14 N2 1.279(9) . ?
C16 O8 1.255(7) 2_666 ?
C16 C17 1.546(8) . ?
C1 C6 1.417(9) . ?
C6 C5 1.407(8) . ?
C6 C7 1.442(8) . ?
C22 C25 1.533(8) . ?
C22 C24 1.534(8) . ?
C22 C23 1.535(8) . ?
C12 C13 1.524(8) . ?
C12 C14 1.528(9) . ?
C12 C15 1.532(8) . ?
C17 C19 1.517(9) . ?
C17 C18 1.526(9) . ?
C17 C20 1.533(9) . ?
C7 H7 0.9300 . ?
C5 C4 1.386(9) . ?
C5 H5 0.9300 . ?
C10 O2 1.432(7) . ?
C10 C9 1.516(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 C9 1.535(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N2 O12A 1.291(12) . ?
N2 O12B 1.325(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 H4 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O2 H1O2 0.89(2) . ?
O9 H1O9 0.899(17) . ?
O9 H2O9 0.899(17) . ?
O6 Co1 2.078(4) 2_666 ?
O6 H1O6 0.89(2) . ?

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
N1 Co2 O7 92.69(18) . . ?
N1 Co2 O5 86.29(18) . . ?
O7 Co2 O5 85.93(16) . . ?
N1 Co2 O3 86.36(18) . . ?
O7 Co2 O3 179.05(16) . . ?
O5 Co2 O3 93.91(16) . . ?
N1 Co2 O11 89.09(18) . . ?
O7 Co2 O11 93.24(16) . . ?
O5 Co2 O11 175.27(16) . . ?
O3 Co2 O11 86.85(16) . . ?
N1 Co2 O6 178.32(18) . . ?
O7 Co2 O6 85.78(16) . . ?
O5 Co2 O6 94.30(16) . . ?
O3 Co2 O6 95.17(16) . . ?
O11 Co2 O6 90.28(16) . . ?
O1 Co1 O3 99.75(16) . . ?
O1 Co1 O6 95.65(16) . 2_666 ?
O3 Co1 O6 164.31(15) . 2_666 ?
O1 Co1 O2 88.99(17) . . ?
O3 Co1 O2 80.21(15) . . ?
O6 Co1 O2 97.14(15) 2_666 . ?
O1 Co1 O4 90.92(15) . 2_666 ?
O3 Co1 O4 93.05(14) . 2_666 ?
O6 Co1 O4 89.70(14) 2_666 2_666 ?
O2 Co1 O4 173.15(15) . 2_666 ?
O1 Co1 O4 171.48(16) . . ?
O3 Co1 O4 88.75(14) . . ?
O6 Co1 O4 75.90(14) 2_666 . ?
O2 Co1 O4 93.15(16) . . ?
O4 Co1 O4 87.95(14) 2_666 . ?
O8 Co3 O9 89.80(16) . . ?
O8 Co3 O6 94.77(15) . . ?
O9 Co3 O6 167.70(16) . . ?
O8 Co3 O10 174.59(17) . . ?
O9 Co3 O10 89.74(17) . . ?
O6 Co3 O10 86.76(15) . . ?
O8 Co3 O7 101.03(16) . . ?
O9 Co3 O7 91.25(16) . . ?
O6 Co3 O7 76.68(15) . . ?
O10 Co3 O7 84.37(16) . . ?
O8 Co3 O13 86.84(19) . . ?
O9 Co3 O13 90.3(2) . . ?
O6 Co3 O13 101.4(2) . . ?
O10 Co3 O13 87.77(19) . . ?
O7 Co3 O13 171.99(18) . . ?
C9 O3 Co2 112.9(3) . . ?
C9 O3 Co1 111.4(3) . . ?
Co2 O3 Co1 123.43(19) . . ?
C21 O11 Co2 128.4(4) . . ?
C1 O7 Co2 120.6(4) . . ?
C1 O7 Co3 134.0(4) . . ?
Co2 O7 Co3 97.79(16) . . ?
C11 O4 Co1 114.3(3) . 2_666 ?
C11 O4 Co1 126.8(3) . . ?
Co1 O4 Co1 92.05(14) 2_666 . ?
C11 O5 Co2 128.5(4) . . ?
C16 O1 Co1 130.7(4) . . ?
C21 O10 Co3 128.1(4) . . ?
C16 O8 Co3 138.7(4) 2_666 . ?
C7 N1 C8 123.7(5) . . ?
C7 N1 Co2 125.0(4) . . ?
C8 N1 Co2 111.2(4) . . ?
N2 O13 Co3 136.1(6) . . ?
O5 C11 O4 124.1(5) . . ?
O5 C11 C12 116.6(5) . . ?
O4 C11 C12 119.2(5) . . ?
O10 C21 O11 124.7(5) . . ?
O10 C21 C22 118.2(5) . . ?
O11 C21 C22 117.1(5) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O8 C16 O1 126.2(5) 2_666 . ?
O8 C16 C17 116.3(5) 2_666 . ?
O1 C16 C17 117.6(5) . . ?
O7 C1 C2 119.4(5) . . ?
O7 C1 C6 121.0(5) . . ?
C2 C1 C6 119.6(5) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 118.4(6) . . ?
C1 C6 C7 122.5(5) . . ?
C25 C22 C24 110.3(5) . . ?
C25 C22 C23 110.1(5) . . ?
C24 C22 C23 109.1(5) . . ?
C25 C22 C21 110.6(5) . . ?
C24 C22 C21 108.4(5) . . ?
C23 C22 C21 108.3(5) . . ?
C13 C12 C14 110.9(6) . . ?
C13 C12 C11 110.5(5) . . ?
C14 C12 C11 107.2(5) . . ?
C13 C12 C15 110.7(5) . . ?
C14 C12 C15 108.9(5) . . ?
C11 C12 C15 108.6(5) . . ?
C19 C17 C18 109.9(6) . . ?
C19 C17 C20 110.0(5) . . ?
C18 C17 C20 110.5(5) . . ?
C19 C17 C16 109.2(5) . . ?
C18 C17 C16 111.7(5) . . ?
C20 C17 C16 105.4(5) . . ?
N1 C7 C6 123.7(5) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O2 C10 C9 106.6(5) . . ?
O2 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
O2 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N1 C8 C9 106.5(4) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 C10 109.8(5) . . ?
O3 C9 C8 108.6(4) . . ?
C10 C9 C8 111.5(5) . . ?
O3 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C8 C9 H9 109.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O13 N2 O14 124.7(7) . . ?
O13 N2 O12A 121.3(9) . . ?
O14 N2 O12A 113.4(9) . . ?
O13 N2 O12B 116.9(8) . . ?
O14 N2 O12B 113.1(10) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 O2 Co1 111.7(3) . . ?
C10 O2 H1O2 121(5) . . ?
Co1 O2 H1O2 121(5) . . ?
Co3 O9 H1O9 129(5) . . ?
Co3 O9 H2O9 117(5) . . ?
H1O9 O9 H2O9 106(7) . . ?
Co2 O6 Co1 123.17(19) . 2_666 ?
Co2 O6 Co3 96.28(16) . . ?
Co1 O6 Co3 120.75(18) 2_666 . ?
Co2 O6 H1O6 110(4) . . ?
Co1 O6 H1O6 100(4) 2_666 . ?
Co3 O6 H1O6 106(4) . . ?

_refine_diff_density_max         2.209
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.118


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
