# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1909001'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H32 Co N8 Na O6'
_chemical_formula_sum            'C21 H32 Co N8 Na O6'
_chemical_formula_weight         574.47

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'
Na Na 0.0362 0.0249 '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'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9880(9)
_cell_length_b                   15.3850(8)
_cell_length_c                   17.7426(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.031(12)
_cell_angle_gamma                90
_cell_volume                     2867.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      25.881

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1200.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30834
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         25.881
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5559
_reflns_number_gt                3314
_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_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1486P)²+20.4494P] 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         5291
_refine_ls_number_parameters     366
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1103
_refine_ls_wR_factor_ref         0.3526
_refine_ls_wR_factor_gt          0.3286
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
C12B C 0.891(2) 0.404(2) 0.6580(18) 0.078(11) Uani 0.40(2) 1 d . . P A 1
H12A H 0.850913 0.411310 0.699122 0.117 Uiso 0.40(2) 1 calc R U P A 1
H12B H 0.913293 0.344508 0.654875 0.117 Uiso 0.40(2) 1 calc R U P A 1
H12C H 0.965800 0.439723 0.669248 0.117 Uiso 0.40(2) 1 calc R U P A 1
C12A C 0.7596(14) 0.5358(14) 0.6790(10) 0.064(6) Uani 0.60(2) 1 d . . P A 2
H12D H 0.829216 0.511345 0.719496 0.096 Uiso 0.60(2) 1 calc R U P A 2
H12E H 0.748694 0.595611 0.690945 0.096 Uiso 0.60(2) 1 calc R U P A 2
H12F H 0.683079 0.504151 0.676261 0.096 Uiso 0.60(2) 1 calc R U P A 2
N3 N 0.5701(7) 0.4429(6) 0.4267(5) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.8752(6) 0.5794(5) 0.4390(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.7998(9) 0.4318(8) 0.5810(7) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.8311(7) 0.4295(5) 0.5028(5) 0.0493(19) Uani 1 1 d D . . . .
Co1 Co 0.72162(10) 0.51204(8) 0.43010(7) 0.0445(4) Uani 1 1 d . . . . .
O2 O 0.7391(6) 0.4596(4) 0.3330(4) 0.0568(17) Uani 1 1 d . . . . .
O1 O 0.6222(6) 0.5937(4) 0.3585(4) 0.0533(16) Uani 1 1 d . . . . .
O3 O 0.4205(6) 0.6381(5) 0.2473(5) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.6928(6) 0.5637(5) 0.5280(5) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.609502 0.542701 0.529813 0.063 Uiso 1 1 calc R U . . .
O4 O 0.8198(8) 0.4611(6) 0.2028(5) 0.083(2) Uani 1 1 d . . . . .
C19 C 0.8295(8) 0.4030(7) 0.3315(7) 0.058(3) Uani 1 1 d . . . . .
N7 N 0.8706(8) 0.6427(7) 0.3973(7) 0.083(3) Uani 1 1 d . . . . .
N4 N 0.5330(7) 0.3912(7) 0.3715(7) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.4377(9) 0.6769(7) 0.3207(8) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.8726(9) 0.4005(8) 0.2607(7) 0.066(3) Uani 1 1 d . . . . .
C13 C 0.8314(9) 0.3409(7) 0.4685(7) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.746132 0.316803 0.455225 0.077 Uiso 1 1 calc R U . . .
H13B H 0.887098 0.303262 0.507550 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5467(8) 0.6518(6) 0.3811(7) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.6844(10) 0.6599(6) 0.5252(7) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.761702 0.683962 0.517793 0.072 Uiso 1 1 calc R U . . .
H9B H 0.675543 0.681795 0.574548 0.072 Uiso 1 1 calc R U . . .
C15 C 0.9689(10) 0.2827(7) 0.3844(9) 0.078(4) Uani 1 1 d . . . . .
H15 H 1.004789 0.243804 0.424938 0.094 Uiso 1 1 calc R U . . .
C7 C 0.5704(10) 0.6877(6) 0.4575(7) 0.057(3) Uani 1 1 d . . . . .
C16 C 1.0079(11) 0.2804(9) 0.3137(11) 0.099(5) Uani 1 1 d . . . . .
H16 H 1.065377 0.238130 0.308419 0.118 Uiso 1 1 calc R U . . .
C4 C 0.3584(11) 0.7410(9) 0.3399(10) 0.083(4) Uani 1 1 d . . . . .
H4 H 0.287242 0.760872 0.300957 0.099 Uiso 1 1 calc R U . . .
N5 N 0.4928(11) 0.3414(8) 0.3208(8) 0.101(4) Uani 1 1 d . . . . .
C5 C 0.3858(14) 0.7751(9) 0.4175(11) 0.095(5) Uani 1 1 d . . . . .
H5 H 0.330883 0.815723 0.428682 0.114 Uiso 1 1 calc R U . . .
C14 C 0.8770(9) 0.3432(7) 0.3934(7) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.9608(11) 0.3409(10) 0.2521(10) 0.087(4) Uani 1 1 d . . . . .
H17 H 0.988515 0.340458 0.207348 0.104 Uiso 1 1 calc R U . . .
C6 C 0.4880(13) 0.7504(7) 0.4742(9) 0.079(4) Uani 1 1 d . . . . .
H6 H 0.505295 0.774144 0.524432 0.095 Uiso 1 1 calc R U . . .
C20 C 0.8699(18) 0.4690(15) 0.1340(11) 0.128(7) Uani 1 1 d . . . . .
H20A H 0.960124 0.482268 0.152015 0.153 Uiso 1 1 calc R U . . .
H20B H 0.859126 0.414279 0.105670 0.153 Uiso 1 1 calc R U . . .
C2 C 0.3094(12) 0.6603(10) 0.1840(9) 0.094(5) Uani 1 1 d . . . . .
H2A H 0.312714 0.721378 0.171306 0.113 Uiso 1 1 calc R U . . .
H2B H 0.234058 0.650915 0.200824 0.113 Uiso 1 1 calc R U . . .
N8 N 0.8713(12) 0.7075(12) 0.3619(12) 0.184(10) Uani 1 1 d . . . . .
C1 C 0.3002(17) 0.6087(13) 0.1141(10) 0.132(7) Uani 1 1 d . . . . .
H1A H 0.225122 0.625149 0.073103 0.198 Uiso 1 1 calc R U . . .
H1B H 0.373922 0.618636 0.096715 0.198 Uiso 1 1 calc R U . . .
H1C H 0.295331 0.548230 0.126209 0.198 Uiso 1 1 calc R U . . .
C21 C 0.802(3) 0.5383(17) 0.0809(14) 0.189(11) Uani 1 1 d . . . . .
H21A H 0.835447 0.542827 0.036645 0.284 Uiso 1 1 calc R U . . .
H21B H 0.713082 0.524733 0.062519 0.284 Uiso 1 1 calc R U . . .
H21C H 0.813882 0.592588 0.108773 0.284 Uiso 1 1 calc R U . . .
Na1 Na 0.6189(5) 0.5452(3) 0.2314(3) 0.0791(13) Uani 1 1 d D . . . .
O5 O 0.6766(10) 0.6874(7) 0.2005(6) 0.103(3) Uani 1 1 d D . . . .
H5A H 0.732349 0.706863 0.238153 0.155 Uiso 1 1 calc DR U . . .
O6 O 0.4901(15) 0.4357(12) 0.1582(15) 0.205(10) Uani 1 1 d D . . . .
H6A H 0.415732 0.444857 0.156233 0.307 Uiso 1 1 calc R U . . .
C10 C 0.7876(10) 0.5298(8) 0.6002(7) 0.063(3) Uani 1 1 d D . . . .
H10A H 0.869438 0.558201 0.605299 0.076 Uiso 1 1 calc R U . A 2
H2 H 0.906(3) 0.439(9) 0.514(6) 0.11(5) Uiso 1 1 d D . . . .
H5B H 0.638(6) 0.733(3) 0.191(10) 0.5(4) Uiso 1 1 d D . . . .
H6B H 0.54(3) 0.399(18) 0.15(2) 0.3(2) Uiso 1 1 d D . . . .
H11 H 0.716(7) 0.391(6) 0.590(5) 0.04(2) Uiso 1 1 d D . . . .
H10B H 0.826(8) 0.493(5) 0.583(5) 0.04(3) Uiso 1 1 d 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
C12B C11 1.50(3) . ?
C12A C10 1.52(2) . ?
N3 N4 1.234(13) . ?
N3 Co1 1.962(8) . ?
N6 N7 1.214(12) . ?
N6 Co1 1.947(7) . ?
C11 N2 1.524(14) . ?
C11 C10 1.560(17) . ?
N2 C13 1.492(13) . ?
N2 Co1 1.953(8) . ?
Co1 O1 1.890(6) . ?
Co1 O2 1.962(7) . ?
Co1 N1 2.018(8) . ?
Co1 Na1 3.410(5) . ?
O2 C19 1.328(11) . ?
O2 Na1 2.309(8) . ?
O1 C8 1.358(11) . ?
O1 Na1 2.365(8) . ?
O3 C3 1.394(14) . ?
O3 C2 1.437(14) . ?
O3 Na1 2.690(9) . ?
N1 C9 1.482(12) . ?
N1 C10 1.488(14) . ?
O4 C18 1.383(15) . ?
O4 C20 1.484(17) . ?
O4 Na1 2.732(10) . ?
C19 C14 1.409(16) . ?
C19 C18 1.467(15) . ?
N7 N8 1.179(15) . ?
N4 N5 1.165(14) . ?
C3 C8 1.407(14) . ?
C3 C4 1.422(17) . ?
C18 C17 1.374(16) . ?
C13 C14 1.557(16) . ?
C8 C7 1.416(15) . ?
C9 C7 1.520(15) . ?
C15 C14 1.416(14) . ?
C15 C16 1.44(2) . ?
C7 C6 1.412(14) . ?
C16 C17 1.41(2) . ?
C4 C5 1.42(2) . ?
C5 C6 1.325(19) . ?
C20 C21 1.47(3) . ?
C2 C1 1.45(2) . ?
Na1 O6 2.335(15) . ?
Na1 O5 2.386(12) . ?

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
N4 N3 Co1 117.0(7) . . ?
N7 N6 Co1 119.8(6) . . ?
C12B C11 N2 123.8(13) . . ?
C12 C11 C10 98.6(16) . . ?
N2 C11 C10 106.2(8) . . ?
C13 N2 C11 114.8(8) . . ?
C13 N2 Co1 113.6(6) . . ?
C11 N2 Co1 109.0(6) . . ?
O1 Co1 N6 91.0(3) . . ?
O1 Co1 N2 177.4(3) . . ?
N6 Co1 N2 86.6(3) . . ?
O1 Co1 O2 82.5(3) . . ?
N6 Co1 O2 89.1(3) . . ?
N2 Co1 O2 96.4(3) . . ?
O1 Co1 N3 91.2(3) . . ?
N6 Co1 N3 177.2(4) . . ?
N2 Co1 N3 91.2(3) . . ?
O2 Co1 N3 92.9(3) . . ?
O1 Co1 N1 96.4(3) . . ?
N6 Co1 N1 94.1(3) . . ?
N2 Co1 N1 84.8(3) . . ?
O2 Co1 N1 176.6(3) . . ?
N3 Co1 N1 84.0(3) . . ?
O1 Co1 Na1 41.8(2) . . ?
N6 Co1 Na1 91.2(3) . . ?
N2 Co1 Na1 137.1(3) . . ?
O2 Co1 Na1 40.7(2) . . ?
N3 Co1 Na1 91.6(3) . . ?
N1 Co1 Na1 138.0(2) . . ?
C19 O2 Co1 123.6(7) . . ?
C19 O2 Na1 128.2(7) . . ?
Co1 O2 Na1 105.7(3) . . ?
C8 O1 Co1 121.5(6) . . ?
C8 O1 Na1 130.5(6) . . ?
Co1 O1 Na1 106.0(3) . . ?
C3 O3 C2 118.7(10) . . ?
C3 O3 Na1 115.7(6) . . ?
C2 O3 Na1 125.0(9) . . ?
C9 N1 C10 113.6(8) . . ?
C9 N1 Co1 112.8(7) . . ?
C10 N1 Co1 110.8(6) . . ?
C18 O4 C20 119.4(12) . . ?
C18 O4 Na1 111.5(6) . . ?
C20 O4 Na1 129.0(11) . . ?
O2 C19 C14 121.4(10) . . ?
O2 C19 C18 117.7(10) . . ?
C14 C19 C18 120.7(9) . . ?
N8 N7 N6 174.8(16) . . ?
N5 N4 N3 176.5(11) . . ?
O3 C3 C8 116.5(10) . . ?
O3 C3 C4 126.6(11) . . ?
C8 C3 C4 116.9(12) . . ?
C17 C18 O4 121.5(12) . . ?
C17 C18 C19 121.8(13) . . ?
O4 C18 C19 116.7(9) . . ?
N2 C13 C14 111.6(9) . . ?
O1 C8 C3 114.4(10) . . ?
O1 C8 C7 125.6(9) . . ?
C3 C8 C7 119.9(10) . . ?
N1 C9 C7 109.7(8) . . ?
C14 C15 C16 121.2(13) . . ?
C6 C7 C8 121.2(11) . . ?
C6 C7 C9 117.2(11) . . ?
C8 C7 C9 121.6(8) . . ?
C17 C16 C15 121.5(10) . . ?
C5 C4 C3 121.1(11) . . ?
C6 C5 C4 121.5(12) . . ?
C19 C14 C15 117.1(11) . . ?
C19 C14 C13 122.9(9) . . ?
C15 C14 C13 120.0(11) . . ?
C18 C17 C16 117.6(13) . . ?
C5 C6 C7 119.3(13) . . ?
C21 C20 O4 110.3(16) . . ?
O3 C2 C1 111.7(12) . . ?
O2 Na1 O6 98.0(6) . . ?
O2 Na1 O1 65.8(3) . . ?
O6 Na1 O1 126.6(8) . . ?
O2 Na1 O5 124.9(4) . . ?
O6 Na1 O5 133.8(7) . . ?
O1 Na1 O5 89.9(4) . . ?
O2 Na1 O3 121.2(3) . . ?
O6 Na1 O3 93.7(5) . . ?
O1 Na1 O3 61.3(3) . . ?
O5 Na1 O3 79.3(3) . . ?
O2 Na1 O4 64.3(3) . . ?
O6 Na1 O4 86.9(5) . . ?
O1 Na1 O4 122.6(3) . . ?
O5 Na1 O4 96.2(4) . . ?
O3 Na1 O4 174.3(3) . . ?
O2 Na1 Co1 33.63(18) . . ?
O6 Na1 Co1 115.5(7) . . ?
O1 Na1 Co1 32.20(16) . . ?
O5 Na1 Co1 110.2(3) . . ?
O3 Na1 Co1 90.3(2) . . ?
O4 Na1 Co1 94.6(2) . . ?
N1 C10 C12A 119.4(10) . . ?
N1 C10 C11 103.6(9) . . ?
C12A C10 C11 108.3(12) . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1909002'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 Co2 N16 Na2 O8'
_chemical_formula_sum            'C46 H64 Co2 N16 Na2 O8'
_chemical_formula_weight         1132.98

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'
Na Na 0.0362 0.0249 '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                   9.3617(14)
_cell_length_b                   27.208(4)
_cell_length_c                   10.4378(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.585(4)
_cell_angle_gamma                90
_cell_volume                     2658.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      25.180

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1184.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.707
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60836
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_full        25.180
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9577
_reflns_number_gt                9209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.984

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1177P)²+3.4414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.335(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9459
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_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 0.79827(10) 0.61997(3) 0.91923(9) 0.0255(3) Uani 1 1 d . . . . .
Co1 Co 0.52194(11) 0.39058(3) 0.43326(9) 0.0282(3) Uani 1 1 d . . . . .
O4 O 0.9496(7) 0.4576(3) 0.4861(6) 0.0462(15) Uani 1 1 d . . . . .
O5 O 0.6368(6) 0.5770(2) 0.9227(5) 0.0327(12) Uani 1 1 d . . . . .
O7 O 0.3687(7) 0.5538(2) 0.8656(6) 0.0413(14) Uani 1 1 d . . . . .
O2 O 0.6847(6) 0.4327(2) 0.4293(5) 0.0333(13) Uani 1 1 d . . . . .
O6 O 0.7617(6) 0.6154(2) 0.7361(5) 0.0320(12) Uani 1 1 d . . . . .
N14 N 0.6782(8) 0.6787(3) 0.9347(7) 0.0361(16) Uani 1 1 d . . . . .
O1 O 0.5563(6) 0.3974(2) 0.6150(5) 0.0327(12) Uani 1 1 d . . . . .
O3 O 0.7515(7) 0.3739(2) 0.7923(6) 0.0447(15) Uani 1 1 d . . . . .
C38 C 0.7496(10) 0.5785(4) 1.1728(8) 0.0397(19) Uani 1 1 d . . . . .
H38A H 0.798180 0.549136 1.143414 0.048 Uiso 1 1 calc R U . . .
H38B H 0.765263 0.580907 1.264630 0.048 Uiso 1 1 calc R U . . .
N1 N 0.3515(8) 0.3476(3) 0.4648(6) 0.0333(15) Uani 1 1 d . . . . .
H1 H 0.387423 0.313809 0.464274 0.040 Uiso 1 1 calc R U . . .
N2 N 0.5080(8) 0.3866(3) 0.2426(6) 0.0342(14) Uani 1 1 d . . . . .
H2 H 0.567110 0.358385 0.218724 0.041 Uiso 1 1 calc R U . . .
N9 N 0.8427(12) 0.4975(3) 0.7890(9) 0.057(2) Uani 1 1 d . . . . .
N12 N 0.9636(8) 0.6640(3) 0.8910(7) 0.0360(16) Uani 1 1 d . . . . .
H12 H 0.925812 0.697588 0.893384 0.043 Uiso 1 1 calc R U . . .
O8 O 0.5648(7) 0.6405(3) 0.5624(6) 0.0453(15) Uani 1 1 d . . . . .
N8 N 0.4727(11) 0.5146(3) 0.5586(8) 0.055(2) Uani 1 1 d . . . . .
C44 C 0.5478(9) 0.5701(3) 1.0193(8) 0.0312(17) Uani 1 1 d . . . . .
N11 N 0.9277(8) 0.5629(3) 0.9150(7) 0.0369(16) Uani 1 1 d . . . . .
C2 C 1.0501(10) 0.4945(4) 0.5212(10) 0.052(3) Uani 1 1 d . . . . .
H2A H 1.136444 0.490246 0.471765 0.063 Uiso 1 1 calc R U . . .
H2B H 1.075100 0.490996 0.611104 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3920(12) 0.3384(4) 0.6940(8) 0.045(2) Uani 1 1 d . . . . .
N13 N 0.8152(7) 0.6223(3) 1.1099(6) 0.0312(13) Uani 1 1 d . . . . .
H13 H 0.755804 0.650164 1.135705 0.037 Uiso 1 1 calc R U . . .
N16 N 0.4478(12) 0.6813(4) 0.8544(14) 0.079(3) Uani 1 1 d . . . . .
N5 N 0.8613(15) 0.3261(6) 0.5266(15) 0.110(6) Uani 1 1 d . . . . .
N15 N 0.5599(8) 0.6783(3) 0.8924(7) 0.0369(16) Uani 1 1 d . . . . .
N10 N 0.8828(8) 0.5301(3) 0.8506(7) 0.0347(16) Uani 1 1 d . . . . .
C43 C 0.4076(9) 0.5575(3) 0.9931(8) 0.0322(16) Uani 1 1 d . . . . .
N7 N 0.4374(7) 0.4817(3) 0.4984(6) 0.0335(15) Uani 1 1 d . . . . .
C3 C 0.9155(10) 0.4545(3) 0.3570(8) 0.0379(18) Uani 1 1 d . . . . .
C21 C 0.5254(10) 0.3619(3) 0.6961(8) 0.0348(18) Uani 1 1 d . . . . .
N6 N 0.3968(8) 0.4484(3) 0.4343(7) 0.0351(15) Uani 1 1 d . . . . .
N3 N 0.6372(9) 0.3307(3) 0.4247(8) 0.0457(19) Uani 1 1 d . . . . .
N4 N 0.7511(11) 0.3291(4) 0.4788(9) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.3600(13) 0.2881(4) 0.2286(11) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.387420 0.281533 0.141926 0.080 Uiso 1 1 calc R U . . .
H12B H 0.443797 0.290098 0.282094 0.080 Uiso 1 1 calc R U . . .
H12C H 0.299672 0.262028 0.258507 0.080 Uiso 1 1 calc R U . . .
C46 C 0.313(2) 0.4662(5) 0.8458(15) 0.090(5) Uani 1 1 d . . . . .
H46A H 0.238772 0.444582 0.816883 0.135 Uiso 1 1 calc R U . . .
H46B H 0.398481 0.460019 0.797806 0.135 Uiso 1 1 calc R U . . .
H46C H 0.332351 0.460499 0.935181 0.135 Uiso 1 1 calc R U . . .
C6 C 0.8253(11) 0.4456(3) 0.1059(9) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.796337 0.442609 0.020796 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7720(9) 0.4398(3) 0.3319(7) 0.0306(16) Uani 1 1 d . . . . .
C4 C 1.0073(10) 0.4631(4) 0.2599(9) 0.044(2) Uani 1 1 d . . . . .
H4 H 1.101119 0.472200 0.278194 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6941(10) 0.6658(3) 0.5596(8) 0.0390(19) Uani 1 1 d . . . . .
C36 C 0.9534(14) 0.7225(4) 1.1239(11) 0.057(3) Uani 1 1 d . . . . .
H36A H 1.009323 0.748783 1.089004 0.086 Uiso 1 1 calc R U . . .
H36B H 0.866643 0.719021 1.074889 0.086 Uiso 1 1 calc R U . . .
H36C H 0.930658 0.729859 1.211355 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6300(12) 0.3484(3) 0.7906(8) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.7227(13) 0.7029(4) 0.4744(9) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.654685 0.712630 0.413960 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3577(11) 0.5524(4) 1.2191(9) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.294272 0.547043 1.285715 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7923(10) 0.6510(3) 0.6544(7) 0.0332(18) Uani 1 1 d . . . . .
C34 C 1.0390(10) 0.6743(3) 1.1184(9) 0.0391(19) Uani 1 1 d . . . . .
C13 C 0.1414(13) 0.3318(5) 0.1517(12) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.166159 0.323826 0.065108 0.096 Uiso 1 1 calc R U . . .
H13B H 0.082345 0.306194 0.185974 0.096 Uiso 1 1 calc R U . . .
H13C H 0.090141 0.362329 0.152934 0.096 Uiso 1 1 calc R U . . .
C33 C 1.0855(10) 0.6630(4) 0.9825(9) 0.043(2) Uani 1 1 d . . . . .
H33A H 1.156177 0.686948 0.956281 0.051 Uiso 1 1 calc R U . . .
H33B H 1.129746 0.630789 0.980464 0.051 Uiso 1 1 calc R U . . .
C37 C 0.9566(10) 0.6312(4) 1.1723(8) 0.042(2) Uani 1 1 d . . . . .
H37A H 1.014251 0.601747 1.163694 0.050 Uiso 1 1 calc R U . . .
H37B H 0.942029 0.636692 1.262995 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8619(14) 0.7267(4) 0.4811(10) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.885974 0.751221 0.423130 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4634(18) 0.2866(5) 0.8708(11) 0.076(4) Uani 1 1 d . . . . .
H18 H 0.443775 0.260751 0.926137 0.091 Uiso 1 1 calc R U . . .
C35 C 1.1778(14) 0.6790(5) 1.1985(13) 0.069(3) Uani 1 1 d . . . . .
H35A H 1.233151 0.706083 1.167180 0.103 Uiso 1 1 calc R U . . .
H35B H 1.154360 0.684651 1.286637 0.103 Uiso 1 1 calc R U . . .
H35C H 1.232136 0.649234 1.191595 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5730(10) 0.4299(4) 0.1761(8) 0.0391(19) Uani 1 1 d . . . . .
H9A H 0.560273 0.425763 0.084341 0.047 Uiso 1 1 calc R U . . .
H9B H 0.521842 0.459300 0.200930 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2791(11) 0.3365(4) 0.2340(10) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.3681(11) 0.3783(3) 0.1786(9) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.384569 0.371463 0.088759 0.053 Uiso 1 1 calc R U . . .
H10B H 0.312967 0.408399 0.183331 0.053 Uiso 1 1 calc R U . . .
C32 C 1.0282(10) 0.6575(4) 0.7582(9) 0.042(2) Uani 1 1 d . . . . .
H32A H 1.115283 0.676648 0.751939 0.050 Uiso 1 1 calc R U . . .
H32B H 1.051816 0.623214 0.744346 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9220(10) 0.6743(3) 0.6584(8) 0.0386(19) Uani 1 1 d . . . . .
C25 C 0.4420(13) 0.6626(5) 0.5009(11) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.431494 0.696421 0.528427 0.077 Uiso 1 1 calc R U . . .
H25B H 0.452758 0.662130 0.408594 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3202(12) 0.6346(6) 0.5368(14) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.236209 0.648321 0.497374 0.115 Uiso 1 1 calc R U . . .
H24B H 0.331816 0.601195 0.508969 0.115 Uiso 1 1 calc R U . . .
H24C H 0.310647 0.635333 0.628266 0.115 Uiso 1 1 calc R U . . .
C17 C 0.3631(16) 0.3011(4) 0.7788(11) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.275036 0.285313 0.774639 0.078 Uiso 1 1 calc R U . . .
C23 C 1.0054(13) 0.3808(6) 0.8185(13) 0.071(4) Uani 1 1 d . . . . .
H23A H 1.088035 0.366158 0.858195 0.106 Uiso 1 1 calc R U . . .
H23B H 1.016673 0.380814 0.727150 0.106 Uiso 1 1 calc R U . . .
H23C H 0.994982 0.413936 0.848297 0.106 Uiso 1 1 calc R U . . .
C39 C 0.5938(10) 0.5727(3) 1.1476(8) 0.0349(17) Uani 1 1 d . . . . .
C15 C 0.2926(11) 0.3557(4) 0.5956(9) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.274270 0.390436 0.608070 0.053 Uiso 1 1 calc R U . . .
H15B H 0.202623 0.338292 0.603265 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2692(10) 0.5168(4) 0.8272(9) 0.050(2) Uani 1 1 d . . . . .
H45A H 0.247319 0.521478 0.736955 0.060 Uiso 1 1 calc R U . . .
H45B H 0.181398 0.521956 0.873897 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7271(10) 0.4369(3) 0.2044(8) 0.0363(18) Uani 1 1 d . . . . .
C29 C 0.9536(12) 0.7126(4) 0.5716(9) 0.048(2) Uani 1 1 d . . . . .
H29 H 1.041467 0.728383 0.578108 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9626(12) 0.4585(4) 0.1347(10) 0.050(2) Uani 1 1 d . . . . .
H5 H 1.026772 0.464177 0.068915 0.060 Uiso 1 1 calc R U . . .
C42 C 0.3121(10) 0.5484(4) 1.0933(9) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.217987 0.539766 1.074931 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2327(11) 0.3490(4) 0.3681(10) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.190820 0.381589 0.367854 0.057 Uiso 1 1 calc R U . . .
H14B H 0.159273 0.325954 0.393785 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4997(11) 0.5644(3) 1.2452(8) 0.0409(19) Uani 1 1 d . . . . .
H40 H 0.531037 0.566859 1.329775 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5905(16) 0.3108(4) 0.8787(10) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.654218 0.302474 0.944093 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8759(14) 0.3519(5) 0.8522(13) 0.066(3) Uani 1 1 d . . . . .
H22A H 0.886350 0.318245 0.823016 0.079 Uiso 1 1 calc R U . . .
H22B H 0.864601 0.351456 0.944491 0.079 Uiso 1 1 calc R U . . .
C1 C 0.993(2) 0.5438(5) 0.4986(14) 0.083(4) Uani 1 1 d . . . . .
H1A H 1.062989 0.567849 0.523142 0.125 Uiso 1 1 calc R U . . .
H1B H 0.969591 0.547571 0.409383 0.125 Uiso 1 1 calc R U . . .
H1C H 0.908309 0.548320 0.548583 0.125 Uiso 1 1 calc R U . . .
Na2 Na 0.5530(4) 0.57390(14) 0.7161(3) 0.0437(9) Uani 1 1 d . . . . .
Na1 Na 0.7663(4) 0.43809(14) 0.6345(3) 0.0421(8) 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
Co2 O5 1.912(6) . ?
Co2 O6 1.942(5) . ?
Co2 N14 1.961(7) . ?
Co2 N11 1.971(7) . ?
Co2 N12 1.982(8) . ?
Co2 N13 1.996(6) . ?
Co2 Na2 3.352(4) . ?
Co1 O2 1.908(6) . ?
Co1 O1 1.930(5) . ?
Co1 N3 1.956(8) . ?
Co1 N6 1.961(7) . ?
Co1 N2 1.996(7) . ?
Co1 N1 2.007(7) . ?
Co1 Na1 3.350(3) . ?
O4 C3 1.385(11) . ?
O4 C2 1.421(12) . ?
O4 Na1 2.383(8) . ?
O5 C44 1.327(10) . ?
O5 Na2 2.288(6) . ?
O7 C43 1.380(10) . ?
O7 C45 1.425(11) . ?
O7 Na2 2.401(7) . ?
O2 C8 1.325(9) . ?
O2 Na1 2.272(6) . ?
O6 C31 1.324(10) . ?
O6 Na2 2.263(7) . ?
N14 N15 1.188(10) . ?
O1 C21 1.319(10) . ?
O1 Na1 2.264(7) . ?
O3 C20 1.334(13) . ?
O3 C22 1.447(13) . ?
O3 Na1 2.405(7) . ?
C38 C39 1.487(13) . ?
C38 N13 1.497(12) . ?
N1 C15 1.494(11) . ?
N1 C14 1.494(13) . ?
N2 C10 1.481(12) . ?
N2 C9 1.498(12) . ?
N9 N10 1.156(12) . ?
N9 Na1 2.387(9) . ?
N12 C33 1.480(12) . ?
N12 C32 1.528(11) . ?
O8 C26 1.393(12) . ?
O8 C25 1.442(12) . ?
O8 Na2 2.424(7) . ?
N8 N7 1.140(11) . ?
N8 Na2 2.419(9) . ?
C44 C43 1.381(12) . ?
C44 C39 1.405(12) . ?
N11 N10 1.191(10) . ?
C2 C1 1.46(2) . ?
C16 C17 1.374(15) . ?
C16 C21 1.403(13) . ?
C16 C15 1.457(16) . ?
N13 C37 1.488(11) . ?
N16 N15 1.121(13) . ?
N5 N4 1.144(15) . ?
C43 C42 1.405(12) . ?
N7 N6 1.188(10) . ?
C3 C4 1.356(13) . ?
C3 C8 1.422(12) . ?
C21 C20 1.431(14) . ?
N3 N4 1.202(13) . ?
C12 C11 1.522(15) . ?
C46 C45 1.45(2) . ?
C6 C5 1.363(15) . ?
C6 C7 1.406(12) . ?
C8 C7 1.394(12) . ?
C4 C5 1.374(15) . ?
C26 C27 1.372(14) . ?
C26 C31 1.404(13) . ?
C36 C34 1.539(14) . ?
C20 C19 1.426(14) . ?
C27 C28 1.456(17) . ?
C41 C42 1.380(15) . ?
C41 C40 1.393(14) . ?
C31 C30 1.371(13) . ?
C34 C37 1.516(13) . ?
C34 C33 1.520(13) . ?
C34 C35 1.543(14) . ?
C13 C11 1.547(13) . ?
C28 C29 1.327(16) . ?
C18 C19 1.36(2) . ?
C18 C17 1.39(2) . ?
C9 C7 1.483(13) . ?
C11 C14 1.509(15) . ?
C11 C10 1.526(14) . ?
C32 C30 1.504(13) . ?
C30 C29 1.413(13) . ?
C25 C24 1.424(19) . ?
C23 C22 1.49(2) . ?
C39 C40 1.372(12) . ?

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
O5 Co2 O6 81.2(2) . . ?
O5 Co2 N14 92.5(3) . . ?
O6 Co2 N14 92.2(3) . . ?
O5 Co2 N11 90.3(3) . . ?
O6 Co2 N11 91.7(3) . . ?
N14 Co2 N11 175.6(3) . . ?
O5 Co2 N12 172.6(3) . . ?
O6 Co2 N12 91.3(3) . . ?
N14 Co2 N12 88.2(3) . . ?
N11 Co2 N12 89.5(3) . . ?
O5 Co2 N13 93.2(3) . . ?
O6 Co2 N13 174.1(3) . . ?
N14 Co2 N13 86.1(3) . . ?
N11 Co2 N13 90.3(3) . . ?
N12 Co2 N13 94.3(3) . . ?
O5 Co2 Na2 41.13(17) . . ?
O6 Co2 Na2 40.61(17) . . ?
N14 Co2 Na2 88.1(2) . . ?
N11 Co2 Na2 96.2(2) . . ?
N12 Co2 Na2 131.5(2) . . ?
N13 Co2 Na2 133.6(2) . . ?
O2 Co1 O1 80.7(2) . . ?
O2 Co1 N3 93.4(3) . . ?
O1 Co1 N3 92.2(3) . . ?
O2 Co1 N6 89.7(3) . . ?
O1 Co1 N6 90.6(3) . . ?
N3 Co1 N6 176.1(3) . . ?
O2 Co1 N2 93.1(3) . . ?
O1 Co1 N2 173.7(3) . . ?
N3 Co1 N2 86.5(3) . . ?
N6 Co1 N2 90.9(3) . . ?
O2 Co1 N1 171.8(3) . . ?
O1 Co1 N1 91.1(3) . . ?
N3 Co1 N1 87.9(3) . . ?
N6 Co1 N1 89.4(3) . . ?
N2 Co1 N1 95.0(3) . . ?
O2 Co1 Na1 40.64(17) . . ?
O1 Co1 Na1 40.57(18) . . ?
N3 Co1 Na1 88.7(3) . . ?
N6 Co1 Na1 95.2(2) . . ?
N2 Co1 Na1 133.1(2) . . ?
N1 Co1 Na1 131.4(2) . . ?
C3 O4 C2 116.1(7) . . ?
C3 O4 Na1 117.3(5) . . ?
C2 O4 Na1 118.0(6) . . ?
C44 O5 Co2 127.1(5) . . ?
C44 O5 Na2 119.9(5) . . ?
Co2 O5 Na2 105.5(3) . . ?
C43 O7 C45 119.2(7) . . ?
C43 O7 Na2 115.2(5) . . ?
C45 O7 Na2 116.8(5) . . ?
C8 O2 Co1 127.1(5) . . ?
C8 O2 Na1 120.6(5) . . ?
Co1 O2 Na1 106.2(3) . . ?
C31 O6 Co2 123.3(5) . . ?
C31 O6 Na2 119.8(5) . . ?
Co2 O6 Na2 105.4(2) . . ?
N15 N14 Co2 119.7(6) . . ?
C21 O1 Co1 121.6(5) . . ?
C21 O1 Na1 119.8(5) . . ?
Co1 O1 Na1 105.8(3) . . ?
C20 O3 C22 118.2(8) . . ?
C20 O3 Na1 115.1(5) . . ?
C22 O3 Na1 123.1(7) . . ?
C39 C38 N13 114.3(7) . . ?
C15 N1 C14 109.5(8) . . ?
C15 N1 Co1 111.5(5) . . ?
C14 N1 Co1 117.5(6) . . ?
C10 N2 C9 105.8(7) . . ?
C10 N2 Co1 120.4(6) . . ?
C9 N2 Co1 113.4(5) . . ?
N10 N9 Na1 171.3(8) . . ?
C33 N12 C32 105.8(7) . . ?
C33 N12 Co2 119.4(6) . . ?
C32 N12 Co2 112.4(6) . . ?
C26 O8 C25 118.3(8) . . ?
C26 O8 Na2 115.4(5) . . ?
C25 O8 Na2 124.4(7) . . ?
N7 N8 Na2 170.0(8) . . ?
O5 C44 C43 119.1(7) . . ?
O5 C44 C39 121.9(8) . . ?
C43 C44 C39 118.9(7) . . ?
N10 N11 Co2 112.9(6) . . ?
O4 C2 C1 111.5(9) . . ?
C17 C16 C21 120.5(11) . . ?
C17 C16 C15 124.3(10) . . ?
C21 C16 C15 115.2(8) . . ?
C37 N13 C38 107.7(7) . . ?
C37 N13 Co2 120.2(5) . . ?
C38 N13 Co2 112.6(5) . . ?
N16 N15 N14 175.3(10) . . ?
N9 N10 N11 178.0(9) . . ?
O7 C43 C44 116.8(7) . . ?
O7 C43 C42 122.8(8) . . ?
C44 C43 C42 120.4(8) . . ?
N8 N7 N6 177.8(9) . . ?
C4 C3 O4 125.1(8) . . ?
C4 C3 C8 121.1(8) . . ?
O4 C3 C8 113.9(7) . . ?
O1 C21 C16 121.7(8) . . ?
O1 C21 C20 118.6(8) . . ?
C16 C21 C20 119.7(8) . . ?
N7 N6 Co1 115.3(6) . . ?
N4 N3 Co1 119.8(7) . . ?
N5 N4 N3 177.2(12) . . ?
C5 C6 C7 120.3(9) . . ?
O2 C8 C7 122.8(8) . . ?
O2 C8 C3 119.3(7) . . ?
C7 C8 C3 117.8(7) . . ?
C3 C4 C5 120.4(9) . . ?
C27 C26 O8 123.5(9) . . ?
C27 C26 C31 122.6(9) . . ?
O8 C26 C31 113.9(7) . . ?
O3 C20 C19 126.3(10) . . ?
O3 C20 C21 116.9(8) . . ?
C19 C20 C21 116.7(10) . . ?
C26 C27 C28 118.4(9) . . ?
C42 C41 C40 119.3(8) . . ?
O6 C31 C30 121.2(8) . . ?
O6 C31 C26 121.4(8) . . ?
C30 C31 C26 117.4(8) . . ?
C37 C34 C33 109.9(8) . . ?
C37 C34 C36 112.3(8) . . ?
C33 C34 C36 111.2(8) . . ?
C37 C34 C35 107.0(8) . . ?
C33 C34 C35 106.0(9) . . ?
C36 C34 C35 110.2(9) . . ?
N12 C33 C34 111.9(8) . . ?
N13 C37 C34 114.6(7) . . ?
C29 C28 C27 118.5(9) . . ?
C19 C18 C17 119.2(10) . . ?
C7 C9 N2 114.1(7) . . ?
C14 C11 C12 112.1(9) . . ?
C14 C11 C10 110.3(8) . . ?
C12 C11 C10 110.9(9) . . ?
C14 C11 C13 106.8(10) . . ?
C12 C11 C13 108.6(9) . . ?
C10 C11 C13 107.9(9) . . ?
N2 C10 C11 115.3(8) . . ?
C30 C32 N12 109.1(7) . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 C32 117.3(7) . . ?
C29 C30 C32 121.8(9) . . ?
C24 C25 O8 107.3(10) . . ?
C16 C17 C18 121.1(11) . . ?
C40 C39 C44 120.4(8) . . ?
C40 C39 C38 121.5(8) . . ?
C44 C39 C38 117.7(7) . . ?
C16 C15 N1 111.0(8) . . ?
O7 C45 C46 116.6(11) . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 C9 118.8(7) . . ?
C6 C7 C9 121.2(8) . . ?
C28 C29 C30 122.1(11) . . ?
C6 C5 C4 120.7(9) . . ?
C41 C42 C43 120.1(8) . . ?
N1 C14 C11 113.7(9) . . ?
C39 C40 C41 120.8(8) . . ?
C18 C19 C20 122.6(12) . . ?
O3 C22 C23 109.4(10) . . ?
O6 Na2 O5 66.9(2) . . ?
O6 Na2 O7 132.8(2) . . ?
O5 Na2 O7 68.8(2) . . ?
O6 Na2 N8 131.1(3) . . ?
O5 Na2 N8 140.0(3) . . ?
O7 Na2 N8 93.9(3) . . ?
O6 Na2 O8 69.1(2) . . ?
O5 Na2 O8 125.4(3) . . ?
O7 Na2 O8 129.7(3) . . ?
N8 Na2 O8 93.7(3) . . ?
O6 Na2 Co2 33.95(14) . . ?
O5 Na2 Co2 33.35(16) . . ?
O7 Na2 Co2 99.60(18) . . ?
N8 Na2 Co2 152.3(3) . . ?
O8 Na2 Co2 95.95(19) . . ?
O1 Na1 O2 66.4(2) . . ?
O1 Na1 O4 132.9(3) . . ?
O2 Na1 O4 68.8(2) . . ?
O1 Na1 N9 130.2(3) . . ?
O2 Na1 N9 140.9(3) . . ?
O4 Na1 N9 94.3(3) . . ?
O1 Na1 O3 69.6(2) . . ?
O2 Na1 O3 125.3(3) . . ?
O4 Na1 O3 130.8(3) . . ?
N9 Na1 O3 92.7(3) . . ?
O1 Na1 Co1 33.67(14) . . ?
O2 Na1 Co1 33.15(15) . . ?
O4 Na1 Co1 99.80(19) . . ?
N9 Na1 Co1 152.0(3) . . ?
O3 Na1 Co1 96.1(2) . . ?

_refine_diff_density_max         2.108
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.235

