# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_S128_0m
_database_code_depnum_ccdc_archive 'CCDC 1571538'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            S128
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 Co N4 Na O5 S2'
_chemical_formula_sum            'C25 H30 Co N4 Na O5 S2'
_chemical_formula_weight         612.57

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'
S S 0.1246 0.1234 '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           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                   10.5459(5)
_cell_length_b                   24.9707(11)
_cell_length_c                   10.5150(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.084(2)
_cell_angle_gamma                90
_cell_volume                     2762.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
; 

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            69740
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6383
_reflns_number_gt                5778
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT (Btuker AXS Inc.)'
_computing_data_reduction        'TWINABS (Bruker AXS Inc.)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_refine_special_details          
; 
Detwinned data set used during refinemnt
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+2.0080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6383
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.41581(2) 0.37176(2) 0.72420(2) 0.00861(5) Uani 1 1 d . . . . .
Na1 Na 0.16898(5) 0.35035(2) 0.51605(6) 0.01822(13) Uani 1 1 d . . . . .
C1 C 0.32970(13) 0.45647(5) 0.56246(13) 0.0123(3) Uani 1 1 d . . . . .
O1 O 0.34529(9) 0.40427(4) 0.57136(9) 0.01205(19) Uani 1 1 d . . . . .
O2 O 0.15453(9) 0.43744(4) 0.41835(10) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.22940(13) 0.47650(6) 0.47832(13) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.21071(14) 0.53085(6) 0.46220(14) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.142163 0.543447 0.406653 0.022 Uiso 1 1 calc R U . . .
C4 C 0.29205(15) 0.56752(6) 0.52712(15) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.278724 0.604879 0.515559 0.025 Uiso 1 1 calc R U . . .
C5 C 0.39083(14) 0.54953(6) 0.60731(14) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.447452 0.574518 0.649200 0.021 Uiso 1 1 calc R U . . .
C6 C 0.40931(13) 0.49412(5) 0.62831(13) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.51629(13) 0.47669(6) 0.71031(13) 0.0144(3) Uani 1 1 d . . . . .
H7 H 0.579659 0.502724 0.732805 0.017 Uiso 1 1 calc R U . . .
N8 N 0.53473(11) 0.42935(5) 0.75624(11) 0.0119(2) Uani 1 1 d . . . . .
C9 C 0.65870(12) 0.41638(6) 0.82134(13) 0.0144(3) Uani 1 1 d . . . . .
H9A H 0.713326 0.448619 0.821198 0.017 Uiso 1 1 calc R U . . .
H9B H 0.699541 0.388226 0.772062 0.017 Uiso 1 1 calc R U . . .
C10 C 0.65311(13) 0.39698(6) 0.95976(13) 0.0132(3) Uani 1 1 d . . . . .
C11 C 0.52666(13) 0.36907(6) 0.98267(13) 0.0141(3) Uani 1 1 d . . . . .
H11A H 0.539197 0.346735 1.060337 0.017 Uiso 1 1 calc R U . . .
H11B H 0.462863 0.396823 0.999289 0.017 Uiso 1 1 calc R U . . .
N12 N 0.47523(10) 0.33514(5) 0.87727(11) 0.0113(2) Uani 1 1 d . . . . .
C13 C 0.46093(12) 0.28459(6) 0.89533(13) 0.0125(3) Uani 1 1 d . . . . .
H13 H 0.496168 0.270286 0.973774 0.015 Uiso 1 1 calc R U . . .
C14 C 0.39612(12) 0.24757(5) 0.80713(13) 0.0121(3) Uani 1 1 d . . . . .
O15 O 0.29620(9) 0.31750(4) 0.67951(9) 0.01208(19) Uani 1 1 d . . . . .
C15 C 0.31628(12) 0.26668(5) 0.70429(12) 0.0103(2) Uani 1 1 d . . . . .
O16 O 0.17035(9) 0.25200(4) 0.52952(9) 0.01302(19) Uani 1 1 d . . . . .
C16 C 0.24711(12) 0.22890(5) 0.62532(13) 0.0113(3) Uani 1 1 d . . . . .
C17 C 0.25747(13) 0.17475(5) 0.64871(13) 0.0140(3) Uani 1 1 d . . . . .
H17 H 0.212489 0.149910 0.593941 0.017 Uiso 1 1 calc R U . . .
C18 C 0.33520(14) 0.15639(6) 0.75436(14) 0.0162(3) Uani 1 1 d . . . . .
H18 H 0.340899 0.119109 0.771819 0.019 Uiso 1 1 calc R U . . .
C19 C 0.40258(13) 0.19189(6) 0.83204(14) 0.0153(3) Uani 1 1 d . . . . .
H19 H 0.454134 0.179030 0.903321 0.018 Uiso 1 1 calc R U . . .
C20 C 0.66566(15) 0.44505(6) 1.05009(14) 0.0207(3) Uani 1 1 d . . . . .
H20A H 0.748395 0.462228 1.042867 0.031 Uiso 1 1 calc R U . . .
H20B H 0.658933 0.432892 1.137968 0.031 Uiso 1 1 calc R U . . .
H20C H 0.597706 0.470808 1.027273 0.031 Uiso 1 1 calc R U . . .
C21 C 0.76436(14) 0.35852(6) 0.98707(16) 0.0209(3) Uani 1 1 d . . . . .
H21A H 0.752414 0.326798 0.932644 0.031 Uiso 1 1 calc R U . . .
H21B H 0.768166 0.347652 1.076817 0.031 Uiso 1 1 calc R U . . .
H21C H 0.843867 0.376423 0.969265 0.031 Uiso 1 1 calc R U . . .
C22 C 0.05399(14) 0.45528(7) 0.32789(14) 0.0208(3) Uani 1 1 d . . . . .
H22A H 0.090148 0.474106 0.255924 0.025 Uiso 1 1 calc R U . . .
H22B H -0.003109 0.480275 0.369403 0.025 Uiso 1 1 calc R U . . .
C23 C -0.01839(15) 0.40666(7) 0.28057(16) 0.0255(3) Uani 1 1 d . . . . .
H23A H -0.087742 0.417529 0.218983 0.038 Uiso 1 1 calc R U . . .
H23B H -0.053640 0.388357 0.352568 0.038 Uiso 1 1 calc R U . . .
H23C H 0.038917 0.382342 0.239239 0.038 Uiso 1 1 calc R U . . .
C24 C 0.09252(14) 0.21679(6) 0.44876(14) 0.0165(3) Uani 1 1 d . . . . .
H24A H 0.036774 0.195034 0.500323 0.020 Uiso 1 1 calc R U . . .
H24B H 0.146388 0.192325 0.401762 0.020 Uiso 1 1 calc R U . . .
C25 C 0.01384(14) 0.25190(6) 0.35697(14) 0.0200(3) Uani 1 1 d . . . . .
H25A H 0.070186 0.272749 0.305694 0.030 Uiso 1 1 calc R U . . .
H25B H -0.037812 0.276305 0.404841 0.030 Uiso 1 1 calc R U . . .
H25C H -0.041983 0.229472 0.300732 0.030 Uiso 1 1 calc R U . . .
O1W O -0.00646(12) 0.36778(5) 0.63197(13) 0.0262(3) Uani 1 1 d . . . . .
H1W H -0.066(2) 0.3476(9) 0.624(2) 0.040(6) Uiso 1 1 d . . . . .
H2W H 0.004(2) 0.3814(11) 0.704(3) 0.055(8) Uiso 1 1 d . . . . .
N1Z N 0.29144(11) 0.40734(5) 0.81482(11) 0.0134(2) Uani 1 1 d . . . . .
C1Z C 0.19835(13) 0.42143(5) 0.85608(13) 0.0136(3) Uani 1 1 d . . . . .
S1Z S 0.06798(4) 0.44118(2) 0.91625(4) 0.02488(9) Uani 1 1 d . . . . .
N2Z N 0.53909(11) 0.33444(5) 0.63640(11) 0.0115(2) Uani 1 1 d . . . . .
C2Z C 0.63025(13) 0.31151(5) 0.61509(13) 0.0124(3) Uani 1 1 d . . . . .
S2Z S 0.75795(4) 0.27987(2) 0.57938(5) 0.02658(10) 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 O15 1.8876(9) . ?
Co1 N2Z 1.8926(12) . ?
Co1 N1Z 1.8962(12) . ?
Co1 O1 1.9038(9) . ?
Co1 N12 1.9173(11) . ?
Co1 N8 1.9221(11) . ?
Co1 Na1 3.3228(6) . ?
Na1 O15 2.2580(11) . ?
Na1 O1W 2.3279(14) . ?
Na1 O1 2.3355(11) . ?
Na1 O2 2.4054(11) . ?
Na1 O16 2.4597(11) . ?
C1 O1 1.3165(16) . ?
C1 C6 1.4090(19) . ?
C1 C2 1.4207(19) . ?
O2 C2 1.3790(17) . ?
O2 C22 1.4436(16) . ?
C2 C3 1.380(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(2) . ?
C7 N8 1.2866(18) . ?
C7 H7 0.9500 . ?
N8 C9 1.4680(17) . ?
C9 C10 1.5391(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C21 1.5276(19) . ?
C10 C20 1.5305(19) . ?
C10 C11 1.5387(19) . ?
C11 N12 1.4680(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.2869(18) . ?
C13 C14 1.4461(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.4058(18) . ?
C14 C19 1.4156(19) . ?
O15 C15 1.3098(16) . ?
C15 C16 1.4231(18) . ?
O16 C16 1.3735(16) . ?
O16 C24 1.4383(16) . ?
C16 C17 1.3775(19) . ?
C17 C18 1.409(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.500(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.508(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1W H1W 0.81(2) . ?
O1W H2W 0.83(3) . ?
N1Z C1Z 1.1560(18) . ?
C1Z S1Z 1.6302(14) . ?
N2Z C2Z 1.1545(18) . ?
C2Z S2Z 1.6281(14) . ?

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
O15 Co1 N2Z 89.73(5) . . ?
O15 Co1 N1Z 89.28(5) . . ?
N2Z Co1 N1Z 178.36(5) . . ?
O15 Co1 O1 83.22(4) . . ?
N2Z Co1 O1 92.22(4) . . ?
N1Z Co1 O1 88.96(5) . . ?
O15 Co1 N12 92.25(4) . . ?
N2Z Co1 N12 88.84(5) . . ?
N1Z Co1 N12 89.89(5) . . ?
O1 Co1 N12 175.34(4) . . ?
O15 Co1 N8 175.41(5) . . ?
N2Z Co1 N8 89.52(5) . . ?
N1Z Co1 N8 91.57(5) . . ?
O1 Co1 N8 92.28(5) . . ?
N12 Co1 N8 92.26(5) . . ?
O15 Co1 Na1 40.73(3) . . ?
N2Z Co1 Na1 97.62(4) . . ?
N1Z Co1 Na1 82.47(4) . . ?
O1 Co1 Na1 43.28(3) . . ?
N12 Co1 Na1 132.08(4) . . ?
N8 Co1 Na1 134.97(4) . . ?
O15 Na1 O1W 96.93(5) . . ?
O15 Na1 O1 66.45(4) . . ?
O1W Na1 O1 114.21(5) . . ?
O15 Na1 O2 132.04(4) . . ?
O1W Na1 O2 91.49(4) . . ?
O1 Na1 O2 67.06(4) . . ?
O15 Na1 O16 65.97(4) . . ?
O1W Na1 O16 99.10(4) . . ?
O1 Na1 O16 124.05(4) . . ?
O2 Na1 O16 158.00(4) . . ?
O15 Na1 Co1 33.06(2) . . ?
O1W Na1 Co1 103.86(4) . . ?
O1 Na1 Co1 33.97(2) . . ?
O2 Na1 Co1 99.13(3) . . ?
O16 Na1 Co1 96.99(3) . . ?
O1 C1 C6 123.97(12) . . ?
O1 C1 C2 118.46(12) . . ?
C6 C1 C2 117.54(12) . . ?
C1 O1 Co1 121.43(9) . . ?
C1 O1 Na1 117.39(8) . . ?
Co1 O1 Na1 102.75(4) . . ?
C2 O2 C22 116.92(11) . . ?
C2 O2 Na1 115.31(8) . . ?
C22 O2 Na1 125.57(9) . . ?
O2 C2 C3 124.57(13) . . ?
O2 C2 C1 114.35(12) . . ?
C3 C2 C1 121.07(14) . . ?
C2 C3 C4 120.43(14) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.95(14) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.56(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.40(13) . . ?
C1 C6 C7 120.49(12) . . ?
C5 C6 C7 118.94(13) . . ?
N8 C7 C6 126.47(13) . . ?
N8 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C7 N8 C9 118.92(12) . . ?
C7 N8 Co1 122.84(10) . . ?
C9 N8 Co1 117.71(9) . . ?
N8 C9 C10 114.68(11) . . ?
N8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C21 C10 C20 110.19(12) . . ?
C21 C10 C11 110.39(12) . . ?
C20 C10 C11 107.20(12) . . ?
C21 C10 C9 107.16(12) . . ?
C20 C10 C9 109.43(12) . . ?
C11 C10 C9 112.50(11) . . ?
N12 C11 C10 114.89(11) . . ?
N12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
N12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 N12 C11 119.71(12) . . ?
C13 N12 Co1 123.84(10) . . ?
C11 N12 Co1 116.08(9) . . ?
N12 C13 C14 125.97(12) . . ?
N12 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C19 119.60(12) . . ?
C15 C14 C13 120.41(12) . . ?
C19 C14 C13 119.66(12) . . ?
C15 O15 Co1 123.39(8) . . ?
C15 O15 Na1 125.61(8) . . ?
Co1 O15 Na1 106.21(4) . . ?
O15 C15 C14 124.15(12) . . ?
O15 C15 C16 117.21(12) . . ?
C14 C15 C16 118.55(12) . . ?
C16 O16 C24 117.26(11) . . ?
C16 O16 Na1 117.53(8) . . ?
C24 O16 Na1 125.14(8) . . ?
O16 C16 C17 125.34(12) . . ?
O16 C16 C15 113.61(11) . . ?
C17 C16 C15 121.04(12) . . ?
C16 C17 C18 119.62(13) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.50(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.62(13) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 107.54(12) . . ?
O2 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
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 . . ?
O16 C24 C25 106.69(11) . . ?
O16 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O16 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Na1 O1W H1W 118.4(16) . . ?
Na1 O1W H2W 119.8(18) . . ?
H1W O1W H2W 113(2) . . ?
C1Z N1Z Co1 165.34(11) . . ?
N1Z C1Z S1Z 179.21(14) . . ?
C2Z N2Z Co1 161.68(11) . . ?
N2Z C2Z S2Z 177.82(13) . . ?

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 C1 O1 Co1 31.24(17) . . . . ?
C2 C1 O1 Co1 -150.99(10) . . . . ?
C6 C1 O1 Na1 158.68(10) . . . . ?
C2 C1 O1 Na1 -23.56(15) . . . . ?
C22 O2 C2 C3 3.3(2) . . . . ?
Na1 O2 C2 C3 -160.83(11) . . . . ?
C22 O2 C2 C1 -177.68(12) . . . . ?
Na1 O2 C2 C1 18.23(14) . . . . ?
O1 C1 C2 O2 2.81(18) . . . . ?
C6 C1 C2 O2 -179.28(11) . . . . ?
O1 C1 C2 C3 -178.09(12) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
O2 C2 C3 C4 -179.86(13) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 -2.0(2) . . . . ?
O1 C1 C6 C5 175.98(13) . . . . ?
C2 C1 C6 C5 -1.81(19) . . . . ?
O1 C1 C6 C7 0.8(2) . . . . ?
C2 C1 C6 C7 -177.03(12) . . . . ?
C4 C5 C6 C1 2.9(2) . . . . ?
C4 C5 C6 C7 178.21(13) . . . . ?
C1 C6 C7 N8 -17.4(2) . . . . ?
C5 C6 C7 N8 167.35(13) . . . . ?
C6 C7 N8 C9 170.24(13) . . . . ?
C6 C7 N8 Co1 -1.2(2) . . . . ?
C7 N8 C9 C10 122.50(14) . . . . ?
Co1 N8 C9 C10 -65.60(14) . . . . ?
N8 C9 C10 C21 149.72(12) . . . . ?
N8 C9 C10 C20 -90.82(14) . . . . ?
N8 C9 C10 C11 28.22(16) . . . . ?
C21 C10 C11 N12 -81.20(15) . . . . ?
C20 C10 C11 N12 158.77(12) . . . . ?
C9 C10 C11 N12 38.44(16) . . . . ?
C10 C11 N12 C13 118.07(14) . . . . ?
C10 C11 N12 Co1 -68.59(13) . . . . ?
C11 N12 C13 C14 171.03(12) . . . . ?
Co1 N12 C13 C14 -1.76(19) . . . . ?
N12 C13 C14 C15 -15.2(2) . . . . ?
N12 C13 C14 C19 171.42(13) . . . . ?
N2Z Co1 O15 C15 54.54(10) . . . . ?
N1Z Co1 O15 C15 -124.15(11) . . . . ?
O1 Co1 O15 C15 146.82(10) . . . . ?
N12 Co1 O15 C15 -34.29(10) . . . . ?
Na1 Co1 O15 C15 156.59(13) . . . . ?
N2Z Co1 O15 Na1 -102.05(5) . . . . ?
N1Z Co1 O15 Na1 79.26(5) . . . . ?
O1 Co1 O15 Na1 -9.78(4) . . . . ?
N12 Co1 O15 Na1 169.12(5) . . . . ?
Co1 O15 C15 C14 28.05(17) . . . . ?
Na1 O15 C15 C14 -179.93(10) . . . . ?
Co1 O15 C15 C16 -155.38(9) . . . . ?
Na1 O15 C15 C16 -3.36(16) . . . . ?
C19 C14 C15 O15 174.46(12) . . . . ?
C13 C14 C15 O15 1.1(2) . . . . ?
C19 C14 C15 C16 -2.07(19) . . . . ?
C13 C14 C15 C16 -175.45(12) . . . . ?
C24 O16 C16 C17 1.38(19) . . . . ?
Na1 O16 C16 C17 178.47(11) . . . . ?
C24 O16 C16 C15 -177.20(11) . . . . ?
Na1 O16 C16 C15 -0.10(14) . . . . ?
O15 C15 C16 O16 2.01(17) . . . . ?
C14 C15 C16 O16 178.78(11) . . . . ?
O15 C15 C16 C17 -176.63(12) . . . . ?
C14 C15 C16 C17 0.14(19) . . . . ?
O16 C16 C17 C18 -176.83(12) . . . . ?
C15 C16 C17 C18 1.6(2) . . . . ?
C16 C17 C18 C19 -1.5(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C15 C14 C19 C18 2.3(2) . . . . ?
C13 C14 C19 C18 175.69(13) . . . . ?
C2 O2 C22 C23 -177.00(12) . . . . ?
Na1 O2 C22 C23 -14.74(16) . . . . ?
C16 O16 C24 C25 177.30(11) . . . . ?
Na1 O16 C24 C25 0.45(15) . . . . ?
O15 Co1 N1Z C1Z -13.2(5) . . . . ?
O1 Co1 N1Z C1Z 70.0(5) . . . . ?
N12 Co1 N1Z C1Z -105.5(5) . . . . ?
N8 Co1 N1Z C1Z 162.3(5) . . . . ?
Na1 Co1 N1Z C1Z 27.1(5) . . . . ?
O15 Co1 N2Z C2Z -118.8(4) . . . . ?
O1 Co1 N2Z C2Z 158.0(4) . . . . ?
N12 Co1 N2Z C2Z -26.5(4) . . . . ?
N8 Co1 N2Z C2Z 65.8(4) . . . . ?
Na1 Co1 N2Z C2Z -158.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W S2Z 0.81(2) 2.53(2) 3.3318(14) 174(2) 1_455
O1W H2W S1Z 0.83(3) 2.73(3) 3.5464(15) 168(2) .

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_S142_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1571540'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_S142_0m_4           
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.1 Ratio
RESPONSE: The coordinate Me(Et)OH show much more thermal motion than the rest of the complex.
;
# Added during the CSD deposition process: Wednesday 30 August 2017 09:19 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50.60 H57.20 Br4 Co2 N6 Na2 O14 S2'
_chemical_formula_sum            'C50.50 H57 Br4 Co2 N6 Na2 O14 S2'
_chemical_formula_weight         1519.62

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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                   10.5658(12)
_cell_length_b                   19.155(2)
_cell_length_c                   15.1985(17)
_cell_angle_alpha                90
_cell_angle_beta                 108.723(4)
_cell_angle_gamma                90
_cell_volume                     2913.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.3294
_cell_measurement_theta_max      28.6723

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.467
_shelx_estimated_absorpt_T_min   0.251
_shelx_estimated_absorpt_T_max   0.503
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            5291
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5291
_reflns_number_gt                4787
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_refine_special_details          
;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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+11.3954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5291
_refine_ls_number_parameters     377
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
Co1 Co 0.29906(5) 0.45871(2) 0.71383(3) 0.01216(12) Uani 1 1 d . . . . .
Na1 Na 0.43377(15) 0.55098(7) 0.90635(10) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.1161(4) 0.53669(19) 0.7759(2) 0.0144(8) Uani 1 1 d . . . . .
O1 O 0.2385(2) 0.51254(13) 0.79778(17) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.0925(4) 0.5957(2) 0.8252(3) 0.0186(8) Uani 1 1 d . . . . .
O2 O 0.2046(3) 0.61976(14) 0.89207(19) 0.0243(6) Uani 1 1 d . . . . .
C3 C -0.0331(4) 0.6242(2) 0.8052(3) 0.0210(9) Uani 1 1 d . . . . .
H3 H -0.046548 0.664720 0.837153 0.025 Uiso 1 1 calc R U . . .
C4 C -0.1412(4) 0.5930(2) 0.7374(3) 0.0191(8) Uani 1 1 d . . . . .
C5 C -0.1245(4) 0.5344(2) 0.6917(3) 0.0181(8) Uani 1 1 d . . . . .
H5 H -0.199225 0.512288 0.648450 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0048(4) 0.50694(19) 0.7093(3) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.0172(4) 0.44187(19) 0.6648(2) 0.0155(8) Uani 1 1 d . . . . .
H7 H -0.062809 0.417301 0.633897 0.019 Uiso 1 1 calc R U . . .
N8 N 0.1270(3) 0.41462(15) 0.6636(2) 0.0136(6) Uani 1 1 d . . . . .
C9 C 0.1262(4) 0.34210(19) 0.6330(3) 0.0169(8) Uani 1 1 d . . . . .
H9A H 0.036240 0.322108 0.622915 0.020 Uiso 1 1 calc R U . . .
H9B H 0.190619 0.314877 0.682933 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1623(4) 0.3341(2) 0.5430(3) 0.0166(8) Uani 1 1 d . . . . .
C11 C 0.2619(4) 0.3908(2) 0.5369(2) 0.0165(8) Uani 1 1 d . . . . .
H11A H 0.309194 0.374944 0.493849 0.020 Uiso 1 1 calc R U . . .
H11B H 0.211966 0.433759 0.510645 0.020 Uiso 1 1 calc R U . . .
N12 N 0.3612(3) 0.40741(16) 0.6274(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.4830(4) 0.3912(2) 0.6419(3) 0.0170(8) Uani 1 1 d . . . . .
H13 H 0.503362 0.364939 0.595160 0.020 Uiso 1 1 calc R U . . .
C14 C 0.5928(4) 0.4093(2) 0.7238(3) 0.0163(8) Uani 1 1 d . . . . .
O15 O 0.4698(2) 0.50015(13) 0.76971(17) 0.0143(5) Uani 1 1 d . . . . .
C15 C 0.5791(4) 0.46404(19) 0.7819(2) 0.0138(7) Uani 1 1 d . . . . .
O16 O 0.6745(3) 0.53603(14) 0.91034(18) 0.0188(6) Uani 1 1 d . . . . .
C16 C 0.6948(4) 0.48180(19) 0.8584(3) 0.0159(8) Uani 1 1 d . . . . .
C17 C 0.8128(4) 0.44607(19) 0.8757(3) 0.0170(8) Uani 1 1 d . . . . .
H17 H 0.888091 0.458134 0.927368 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8212(4) 0.3918(2) 0.8164(3) 0.0169(8) Uani 1 1 d . . . . .
C19 C 0.7155(4) 0.3746(2) 0.7406(3) 0.0181(8) Uani 1 1 d . . . . .
H19 H 0.724695 0.339205 0.699206 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0376(4) 0.3414(2) 0.4576(3) 0.0211(8) Uani 1 1 d . . . . .
H20A H 0.062506 0.336170 0.401189 0.032 Uiso 1 1 calc R U . . .
H20B H -0.002329 0.387585 0.457896 0.032 Uiso 1 1 calc R U . . .
H20C H -0.027217 0.305232 0.459123 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2237(4) 0.2612(2) 0.5449(3) 0.0245(9) Uani 1 1 d . . . . .
H21A H 0.239928 0.252609 0.485928 0.037 Uiso 1 1 calc R U . . .
H21B H 0.161887 0.225945 0.554057 0.037 Uiso 1 1 calc R U . . .
H21C H 0.308355 0.258666 0.596062 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1880(5) 0.6817(3) 0.9408(4) 0.0409(13) Uani 1 1 d . . . . .
H22A H 0.273755 0.694404 0.986659 0.061 Uiso 1 1 calc R U . . .
H22B H 0.122231 0.672773 0.972628 0.061 Uiso 1 1 calc R U . . .
H22C H 0.156668 0.720021 0.896485 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7881(4) 0.5616(2) 0.9824(3) 0.0217(9) Uani 1 1 d . . . . .
H23A H 0.859838 0.572345 0.956636 0.033 Uiso 1 1 calc R U . . .
H23B H 0.818999 0.526003 1.030907 0.033 Uiso 1 1 calc R U . . .
H23C H 0.763566 0.604016 1.009154 0.033 Uiso 1 1 calc R U . . .
Br1 Br -0.31262(4) 0.63476(2) 0.70861(3) 0.02825(12) Uani 1 1 d . . . . .
Br2 Br 0.98418(4) 0.34147(2) 0.84182(3) 0.02291(11) Uani 1 1 d . . . . .
C1AC C 0.4170(4) 0.37929(19) 0.8827(2) 0.0144(8) Uani 1 1 d . . . . .
O1AC O 0.3476(2) 0.38160(13) 0.79578(16) 0.0146(5) Uani 1 1 d . . . . .
O2AC O 0.4583(3) 0.42923(13) 0.93574(17) 0.0176(6) Uani 1 1 d . . . . .
C2AC C 0.4494(4) 0.3056(2) 0.9168(3) 0.0250(9) Uani 1 1 d . . . . .
H2AA H 0.371265 0.275796 0.889410 0.038 Uiso 1 1 calc R U . . .
H2AB H 0.473310 0.304665 0.984634 0.038 Uiso 1 1 calc R U . . .
H2AC H 0.524660 0.288454 0.898488 0.038 Uiso 1 1 calc R U . . .
O1L O 0.4726(5) 0.6557(2) 0.8365(3) 0.0684(13) Uani 1 1 d . . . . .
C2L C 0.3879(9) 0.6934(4) 0.7799(5) 0.083(2) Uani 0.75 1 d . . P A 1
H2LA H 0.332287 0.716717 0.811729 0.125 Uiso 0.75 1 calc R U P A 1
H2LB H 0.331383 0.664496 0.729337 0.125 Uiso 0.75 1 calc R U P A 1
H2LC H 0.433825 0.728628 0.754434 0.125 Uiso 0.75 1 calc R U P A 1
C2LA C 0.3879(9) 0.6934(4) 0.7799(5) 0.083(2) Uani 0.25 1 d . . P A 2
H2LD H 0.446133 0.714351 0.747319 0.100 Uiso 0.25 1 calc R U P A 2
H2LE H 0.379729 0.730605 0.823036 0.100 Uiso 0.25 1 calc R U P A 2
C3L C 0.257(3) 0.7025(12) 0.7066(17) 0.061(6) Uani 0.25 1 d . U P A 2
H8A H 0.213374 0.656940 0.690852 0.092 Uiso 0.25 1 calc R U P A 2
H8B H 0.270894 0.722852 0.651226 0.092 Uiso 0.25 1 calc R U P A 2
H8C H 0.200671 0.733548 0.729191 0.092 Uiso 0.25 1 calc R U P A 2
N1Z N 0.2559(3) 0.53386(16) 0.6259(2) 0.0157(7) Uani 1 1 d . . . . .
C1Z C 0.2769(4) 0.5770(2) 0.5791(3) 0.0189(8) Uani 1 1 d . . . . .
S1Z S 0.30354(12) 0.63856(7) 0.51303(9) 0.0378(3) 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 O1AC 1.894(3) . ?
Co1 O15 1.903(3) . ?
Co1 O1 1.904(3) . ?
Co1 N12 1.917(3) . ?
Co1 N1Z 1.917(3) . ?
Co1 N8 1.926(3) . ?
Co1 Na1 3.3222(15) . ?
Na1 O1 2.310(3) . ?
Na1 O2AC 2.334(3) 3_667 ?
Na1 O1L 2.366(4) . ?
Na1 O2AC 2.373(3) . ?
Na1 O15 2.431(3) . ?
Na1 O16 2.541(3) . ?
Na1 O2 2.704(3) . ?
Na1 Na1 3.364(3) 3_667 ?
C1 O1 1.312(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.421(5) . ?
C2 O2 1.369(5) . ?
C2 C3 1.376(6) . ?
O2 C22 1.439(5) . ?
C3 C4 1.403(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 Br1 1.898(4) . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(5) . ?
C7 N8 1.277(5) . ?
C7 H7 0.9500 . ?
N8 C9 1.464(5) . ?
C9 C10 1.540(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C20 1.530(5) . ?
C10 C11 1.536(5) . ?
C10 C21 1.536(5) . ?
C11 N12 1.472(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.272(5) . ?
C13 C14 1.445(5) . ?
C13 H13 0.9500 . ?
C14 C19 1.406(5) . ?
C14 C15 1.408(5) . ?
O15 C15 1.308(4) . ?
C15 C16 1.430(5) . ?
O16 C16 1.363(4) . ?
O16 C23 1.427(4) . ?
C16 C17 1.372(5) . ?
C17 C18 1.397(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(5) . ?
C18 Br2 1.902(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1AC O2AC 1.237(4) . ?
C1AC O1AC 1.290(4) . ?
C1AC C2AC 1.504(5) . ?
C2AC H2AA 0.9800 . ?
C2AC H2AB 0.9800 . ?
C2AC H2AC 0.9800 . ?
O1L C2LA 1.252(8) . ?
O1L C2L 1.252(8) . ?
C2L H2LA 0.9800 . ?
C2L H2LB 0.9800 . ?
C2L H2LC 0.9800 . ?
C2LA C3L 1.48(3) . ?
C2LA H2LD 0.9900 . ?
C2LA H2LE 0.9900 . ?
C3L H8A 0.9800 . ?
C3L H8B 0.9800 . ?
C3L H8C 0.9800 . ?
N1Z C1Z 1.157(5) . ?
C1Z S1Z 1.631(4) . ?

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
O1AC Co1 O15 90.80(11) . . ?
O1AC Co1 O1 93.44(11) . . ?
O15 Co1 O1 87.08(11) . . ?
O1AC Co1 N12 88.32(12) . . ?
O15 Co1 N12 92.04(12) . . ?
O1 Co1 N12 178.04(12) . . ?
O1AC Co1 N1Z 176.22(12) . . ?
O15 Co1 N1Z 88.69(12) . . ?
O1 Co1 N1Z 90.27(12) . . ?
N12 Co1 N1Z 87.96(13) . . ?
O1AC Co1 N8 86.60(12) . . ?
O15 Co1 N8 176.94(12) . . ?
O1 Co1 N8 91.47(12) . . ?
N12 Co1 N8 89.48(13) . . ?
N1Z Co1 N8 94.01(13) . . ?
O1AC Co1 Na1 83.49(8) . . ?
O15 Co1 Na1 46.23(8) . . ?
O1 Co1 Na1 42.50(8) . . ?
N12 Co1 Na1 137.05(10) . . ?
N1Z Co1 Na1 98.82(10) . . ?
N8 Co1 Na1 131.71(9) . . ?
O1 Na1 O2AC 144.67(12) . 3_667 ?
O1 Na1 O1L 101.15(15) . . ?
O2AC Na1 O1L 103.06(16) 3_667 . ?
O1 Na1 O2AC 80.78(10) . . ?
O2AC Na1 O2AC 88.75(10) 3_667 . ?
O1L Na1 O2AC 153.30(14) . . ?
O1 Na1 O15 67.10(9) . . ?
O2AC Na1 O15 141.69(11) 3_667 . ?
O1L Na1 O15 81.90(14) . . ?
O2AC Na1 O15 74.31(9) . . ?
O1 Na1 O16 129.70(10) . . ?
O2AC Na1 O16 80.73(10) 3_667 . ?
O1L Na1 O16 77.88(13) . . ?
O2AC Na1 O16 80.59(10) . . ?
O15 Na1 O16 62.96(9) . . ?
O1 Na1 O2 61.74(9) . . ?
O2AC Na1 O2 97.62(10) 3_667 . ?
O1L Na1 O2 80.25(13) . . ?
O2AC Na1 O2 122.35(11) . . ?
O15 Na1 O2 120.54(10) . . ?
O16 Na1 O2 157.05(11) . . ?
O1 Na1 Co1 33.83(7) . . ?
O2AC Na1 Co1 157.20(9) 3_667 . ?
O1L Na1 Co1 98.21(14) . . ?
O2AC Na1 Co1 68.47(7) . . ?
O15 Na1 Co1 34.41(6) . . ?
O16 Na1 Co1 95.95(7) . . ?
O2 Na1 Co1 93.96(7) . . ?
O1 Na1 Na1 116.94(10) . 3_667 ?
O2AC Na1 Na1 44.84(7) 3_667 3_667 ?
O1L Na1 Na1 141.89(15) . 3_667 ?
O2AC Na1 Na1 43.91(7) . 3_667 ?
O15 Na1 Na1 110.71(9) . 3_667 ?
O16 Na1 Na1 76.88(8) . 3_667 ?
O2 Na1 Na1 117.99(10) . 3_667 ?
Co1 Na1 Na1 112.37(6) . 3_667 ?
O1 C1 C6 124.7(3) . . ?
O1 C1 C2 118.2(3) . . ?
C6 C1 C2 117.1(3) . . ?
C1 O1 Co1 122.5(2) . . ?
C1 O1 Na1 130.6(2) . . ?
Co1 O1 Na1 103.67(12) . . ?
O2 C2 C3 124.9(4) . . ?
O2 C2 C1 113.8(3) . . ?
C3 C2 C1 121.3(4) . . ?
C2 O2 C22 116.2(3) . . ?
C2 O2 Na1 115.7(2) . . ?
C22 O2 Na1 127.9(3) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 Br1 120.0(3) . . ?
C3 C4 Br1 118.8(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 C7 120.5(3) . . ?
C5 C6 C7 117.6(3) . . ?
N8 C7 C6 125.4(3) . . ?
N8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C7 N8 C9 118.7(3) . . ?
C7 N8 Co1 124.1(3) . . ?
C9 N8 Co1 116.8(2) . . ?
N8 C9 C10 113.5(3) . . ?
N8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C20 C10 C11 107.7(3) . . ?
C20 C10 C21 110.0(3) . . ?
C11 C10 C21 110.5(3) . . ?
C20 C10 C9 110.7(3) . . ?
C11 C10 C9 110.7(3) . . ?
C21 C10 C9 107.3(3) . . ?
N12 C11 C10 113.1(3) . . ?
N12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 N12 C11 119.1(3) . . ?
C13 N12 Co1 123.8(3) . . ?
C11 N12 Co1 116.9(2) . . ?
N12 C13 C14 125.3(4) . . ?
N12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C19 C14 C15 120.9(3) . . ?
C19 C14 C13 118.7(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 O15 Co1 120.7(2) . . ?
C15 O15 Na1 117.6(2) . . ?
Co1 O15 Na1 99.35(11) . . ?
O15 C15 C14 124.7(3) . . ?
O15 C15 C16 118.4(3) . . ?
C14 C15 C16 117.0(3) . . ?
C16 O16 C23 117.1(3) . . ?
C16 O16 Na1 114.5(2) . . ?
C23 O16 Na1 124.7(2) . . ?
O16 C16 C17 124.9(3) . . ?
O16 C16 C15 113.6(3) . . ?
C17 C16 C15 121.6(3) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 Br2 119.5(3) . . ?
C17 C18 Br2 119.1(3) . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O16 C23 H23A 109.5 . . ?
O16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2AC C1AC O1AC 127.4(3) . . ?
O2AC C1AC C2AC 120.5(3) . . ?
O1AC C1AC C2AC 112.1(3) . . ?
C1AC O1AC Co1 130.2(2) . . ?
C1AC O2AC Na1 138.5(2) . 3_667 ?
C1AC O2AC Na1 130.0(2) . . ?
Na1 O2AC Na1 91.25(10) 3_667 . ?
C1AC C2AC H2AA 109.5 . . ?
C1AC C2AC H2AB 109.5 . . ?
H2AA C2AC H2AB 109.5 . . ?
C1AC C2AC H2AC 109.5 . . ?
H2AA C2AC H2AC 109.5 . . ?
H2AB C2AC H2AC 109.5 . . ?
C2LA O1L Na1 127.5(5) . . ?
C2L O1L Na1 127.5(5) . . ?
O1L C2L H2LA 109.5 . . ?
O1L C2L H2LB 109.5 . . ?
H2LA C2L H2LB 109.5 . . ?
O1L C2L H2LC 109.5 . . ?
H2LA C2L H2LC 109.5 . . ?
H2LB C2L H2LC 109.5 . . ?
O1L C2LA C3L 150.7(12) . . ?
O1L C2LA H2LD 99.0 . . ?
C3L C2LA H2LD 99.0 . . ?
O1L C2LA H2LE 99.0 . . ?
C3L C2LA H2LE 99.0 . . ?
H2LD C2LA H2LE 103.9 . . ?
C2LA C3L H8A 109.5 . . ?
C2LA C3L H8B 109.5 . . ?
H8A C3L H8B 109.5 . . ?
C2LA C3L H8C 109.5 . . ?
H8A C3L H8C 109.5 . . ?
H8B C3L H8C 109.5 . . ?
C1Z N1Z Co1 156.2(3) . . ?
N1Z C1Z S1Z 178.8(4) . . ?

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 C1 O1 Co1 25.5(5) . . . . ?
C2 C1 O1 Co1 -156.9(3) . . . . ?
C6 C1 O1 Na1 -178.4(3) . . . . ?
C2 C1 O1 Na1 -0.8(5) . . . . ?
O1 C1 C2 O2 -0.8(5) . . . . ?
C6 C1 C2 O2 177.0(3) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 -2.9(5) . . . . ?
C3 C2 O2 C22 -3.2(6) . . . . ?
C1 C2 O2 C22 176.8(4) . . . . ?
C3 C2 O2 Na1 -178.4(3) . . . . ?
C1 C2 O2 Na1 1.6(4) . . . . ?
O2 C2 C3 C4 -177.5(4) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C4 Br1 -178.3(3) . . . . ?
C3 C4 C5 C6 -3.6(6) . . . . ?
Br1 C4 C5 C6 175.7(3) . . . . ?
O1 C1 C6 C5 177.9(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
O1 C1 C6 C7 5.6(5) . . . . ?
C2 C1 C6 C7 -172.0(3) . . . . ?
C4 C5 C6 C1 3.0(5) . . . . ?
C4 C5 C6 C7 175.5(3) . . . . ?
C1 C6 C7 N8 -17.0(6) . . . . ?
C5 C6 C7 N8 170.4(4) . . . . ?
C6 C7 N8 C9 167.3(3) . . . . ?
C6 C7 N8 Co1 -4.7(5) . . . . ?
C7 N8 C9 C10 115.5(4) . . . . ?
Co1 N8 C9 C10 -71.8(3) . . . . ?
N8 C9 C10 C20 -87.2(4) . . . . ?
N8 C9 C10 C11 32.2(4) . . . . ?
N8 C9 C10 C21 152.8(3) . . . . ?
C20 C10 C11 N12 158.4(3) . . . . ?
C21 C10 C11 N12 -81.4(4) . . . . ?
C9 C10 C11 N12 37.2(4) . . . . ?
C10 C11 N12 C13 112.0(4) . . . . ?
C10 C11 N12 Co1 -72.3(4) . . . . ?
C11 N12 C13 C14 174.4(3) . . . . ?
Co1 N12 C13 C14 -1.0(5) . . . . ?
N12 C13 C14 C19 165.2(4) . . . . ?
N12 C13 C14 C15 -19.0(6) . . . . ?
Co1 O15 C15 C14 30.8(5) . . . . ?
Na1 O15 C15 C14 152.4(3) . . . . ?
Co1 O15 C15 C16 -150.6(3) . . . . ?
Na1 O15 C15 C16 -29.0(4) . . . . ?
C19 C14 C15 O15 178.1(3) . . . . ?
C13 C14 C15 O15 2.4(6) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 C16 -176.2(3) . . . . ?
C23 O16 C16 C17 6.4(5) . . . . ?
Na1 O16 C16 C17 -153.0(3) . . . . ?
C23 O16 C16 C15 -174.0(3) . . . . ?
Na1 O16 C16 C15 26.6(4) . . . . ?
O15 C15 C16 O16 0.1(5) . . . . ?
C14 C15 C16 O16 178.8(3) . . . . ?
O15 C15 C16 C17 179.8(3) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
O16 C16 C17 C18 -179.3(3) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C16 C17 C18 Br2 -179.0(3) . . . . ?
C17 C18 C19 C14 -3.5(6) . . . . ?
Br2 C18 C19 C14 177.0(3) . . . . ?
C15 C14 C19 C18 3.0(6) . . . . ?
C13 C14 C19 C18 178.8(4) . . . . ?
O2AC C1AC O1AC Co1 7.4(6) . . . . ?
C2AC C1AC O1AC Co1 -170.9(3) . . . . ?
O15 Co1 O1AC C1AC 38.5(3) . . . . ?
O1 Co1 O1AC C1AC -48.6(3) . . . . ?
N12 Co1 O1AC C1AC 130.6(3) . . . . ?
N8 Co1 O1AC C1AC -139.9(3) . . . . ?
Na1 Co1 O1AC C1AC -7.2(3) . . . . ?
O1AC C1AC O2AC Na1 173.3(3) . . . 3_667 ?
C2AC C1AC O2AC Na1 -8.5(6) . . . 3_667 ?
O1AC C1AC O2AC Na1 -0.3(6) . . . . ?
C2AC C1AC O2AC Na1 177.9(3) . . . . ?
Na1 O1L C2LA C3L -26(3) . . . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_S140_0m
_database_code_depnum_ccdc_archive 'CCDC 1571539'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            S140
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Co2 N6 Na2 O12 S2'
_chemical_formula_sum            'C48 H54 Co2 N6 Na2 O12 S2'
_chemical_formula_weight         1134.93

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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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                   13.5731(7)
_cell_length_b                   14.5632(7)
_cell_length_c                   13.5620(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.101(2)
_cell_angle_gamma                90
_cell_volume                     2483.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      2.2870
_cell_measurement_theta_max      33.7804

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            63436
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         33.806
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9966
_reflns_number_gt                8652
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_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)+(0.0385P)²+2.6913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9966
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Co1 Co 0.24162(2) 0.31930(2) 0.49349(2) 0.00751(4) Uani 1 1 d . . . . .
Na1 Na 0.46342(5) 0.38848(4) 0.45392(5) 0.01661(11) Uani 1 1 d . . . . .
C1 C 0.44713(10) 0.31008(8) 0.66090(9) 0.00981(19) Uani 1 1 d . . . . .
O1 O 0.39079(7) 0.29996(6) 0.55909(7) 0.01044(15) Uani 1 1 d . . . . .
O2 O 0.59552(8) 0.31441(7) 0.61156(8) 0.01479(18) Uani 1 1 d . . . . .
C2 C 0.56010(10) 0.31548(8) 0.69412(10) 0.0111(2) Uani 1 1 d . . . . .
C3 C 0.62461(11) 0.32131(9) 0.80045(10) 0.0138(2) Uani 1 1 d . . . . .
H3 H 0.699625 0.323697 0.820893 0.017 Uiso 1 1 calc R U . . .
C4 C 0.58004(11) 0.32374(10) 0.87898(10) 0.0160(2) Uani 1 1 d . . . . .
H4 H 0.624723 0.328628 0.952038 0.019 Uiso 1 1 calc R U . . .
C5 C 0.47161(11) 0.31901(9) 0.84925(10) 0.0148(2) Uani 1 1 d . . . . .
H5 H 0.441425 0.320442 0.902080 0.018 Uiso 1 1 calc R U . . .
C6 C 0.40448(10) 0.31200(9) 0.74050(9) 0.0114(2) Uani 1 1 d . . . . .
C7 C 0.29400(10) 0.29221(9) 0.71493(10) 0.0114(2) Uani 1 1 d . . . . .
H7 H 0.272584 0.284086 0.773469 0.014 Uiso 1 1 calc R U . . .
N8 N 0.22039(8) 0.28420(7) 0.62129(8) 0.00978(17) Uani 1 1 d . . . . .
C9 C 0.11983(10) 0.24451(9) 0.61817(10) 0.0118(2) Uani 1 1 d . . . . .
H9A H 0.122310 0.240220 0.691918 0.014 Uiso 1 1 calc R U . . .
H9B H 0.113747 0.181263 0.589718 0.014 Uiso 1 1 calc R U . . .
C10 C 0.02062(10) 0.29781(8) 0.55158(10) 0.0111(2) Uani 1 1 d . . . . .
C11 C 0.00749(10) 0.29433(9) 0.43488(10) 0.0122(2) Uani 1 1 d . . . . .
H11A H 0.006749 0.229282 0.413406 0.015 Uiso 1 1 calc R U . . .
H11B H -0.062185 0.321418 0.391102 0.015 Uiso 1 1 calc R U . . .
N12 N 0.09139(8) 0.34301(7) 0.41177(8) 0.00980(17) Uani 1 1 d . . . . .
C13 C 0.05917(10) 0.39871(9) 0.33166(10) 0.0110(2) Uani 1 1 d . . . . .
H13 H -0.014317 0.413797 0.304650 0.013 Uiso 1 1 calc R U . . .
C14 C 0.12189(10) 0.44040(8) 0.27883(9) 0.0108(2) Uani 1 1 d . . . . .
O15 O 0.28010(7) 0.35562(6) 0.37858(7) 0.00982(15) Uani 1 1 d . . . . .
C15 C 0.22747(10) 0.41241(8) 0.30220(9) 0.00935(19) Uani 1 1 d . . . . .
O16 O 0.38084(7) 0.41192(7) 0.26129(7) 0.01254(16) Uani 1 1 d . . . . .
C16 C 0.27844(10) 0.44254(8) 0.23284(9) 0.0105(2) Uani 1 1 d . . . . .
C17 C 0.22434(11) 0.49456(9) 0.14396(10) 0.0129(2) Uani 1 1 d . . . . .
H17 H 0.258448 0.512067 0.097192 0.015 Uiso 1 1 calc R U . . .
C18 C 0.11851(11) 0.52190(9) 0.12222(10) 0.0151(2) Uani 1 1 d . . . . .
H18 H 0.081909 0.558529 0.061447 0.018 Uiso 1 1 calc R U . . .
C19 C 0.06839(11) 0.49576(9) 0.18852(10) 0.0139(2) Uani 1 1 d . . . . .
H19 H -0.002648 0.514858 0.173877 0.017 Uiso 1 1 calc R U . . .
C20 C 0.70784(11) 0.31537(12) 0.63947(12) 0.0204(3) Uani 1 1 d . . . . .
H20A H 0.739390 0.261330 0.682938 0.031 Uiso 1 1 calc R U . . .
H20B H 0.737789 0.371189 0.680035 0.031 Uiso 1 1 calc R U . . .
H20C H 0.723531 0.314258 0.574606 0.031 Uiso 1 1 calc R U . . .
C21 C 0.02510(11) 0.39683(9) 0.59095(11) 0.0147(2) Uani 1 1 d . . . . .
H21A H 0.034353 0.396655 0.666183 0.022 Uiso 1 1 calc R U . . .
H21B H -0.041273 0.428430 0.549149 0.022 Uiso 1 1 calc R U . . .
H21C H 0.085081 0.428797 0.582716 0.022 Uiso 1 1 calc R U . . .
C22 C -0.07384(11) 0.24707(10) 0.56276(11) 0.0163(2) Uani 1 1 d . . . . .
H22A H -0.070596 0.253379 0.635862 0.024 Uiso 1 1 calc R U . . .
H22B H -0.070678 0.181891 0.546213 0.024 Uiso 1 1 calc R U . . .
H22C H -0.140500 0.273558 0.513346 0.024 Uiso 1 1 calc R U . . .
C23 C 0.42913(11) 0.42412(10) 0.18453(11) 0.0156(2) Uani 1 1 d . . . . .
H23A H 0.381459 0.400431 0.115383 0.023 Uiso 1 1 calc R U . . .
H23B H 0.496696 0.390654 0.207721 0.023 Uiso 1 1 calc R U . . .
H23C H 0.442218 0.489597 0.178040 0.023 Uiso 1 1 calc R U . . .
C1Z C 0.22633(10) 0.12002(9) 0.41455(9) 0.0112(2) Uani 1 1 d . . . . .
S1Z S 0.23342(3) 0.01615(2) 0.37273(3) 0.01779(7) Uani 1 1 d . . . . .
N1Z N 0.22258(9) 0.19471(8) 0.44408(9) 0.01203(18) Uani 1 1 d . . . . .
C1AC C 0.32144(11) 0.50421(9) 0.56311(10) 0.0143(2) Uani 1 1 d . . . . .
O1AC O 0.25108(8) 0.44146(6) 0.54428(7) 0.01195(16) Uani 1 1 d . . . . .
C2AC C 0.30163(12) 0.58394(12) 0.62670(12) 0.0215(3) Uani 1 1 d . . . . .
H2AA H 0.342558 0.637620 0.620699 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.323921 0.566174 0.701657 0.032 Uiso 1 1 calc R U . . .
H2AC H 0.225711 0.599118 0.598498 0.032 Uiso 1 1 calc R U . . .
O2AC O 0.39982(8) 0.50509(7) 0.53661(9) 0.01816(19) 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 O1AC 1.8947(9) . ?
Co1 O15 1.8957(9) . ?
Co1 O1 1.9013(9) . ?
Co1 N1Z 1.9176(11) . ?
Co1 N8 1.9298(10) . ?
Co1 N12 1.9507(11) . ?
Co1 Na1 3.4032(6) . ?
Na1 O15 2.3561(11) . ?
Na1 O2AC 2.3696(13) . ?
Na1 O2AC 2.3844(12) 3_666 ?
Na1 O1 2.3929(11) . ?
Na1 O16 2.4484(11) . ?
Na1 O2 2.4627(11) . ?
Na1 C15 3.1069(13) . ?
Na1 C1 3.1144(13) . ?
Na1 Na1 3.4879(13) 3_666 ?
C1 O1 1.3109(14) . ?
C1 C6 1.4041(17) . ?
C1 C2 1.4284(17) . ?
O2 C2 1.3748(16) . ?
O2 C20 1.4260(17) . ?
C2 C3 1.3796(17) . ?
C3 C4 1.4092(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4159(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4354(18) . ?
C7 N8 1.2922(16) . ?
C7 H7 0.9500 . ?
N8 C9 1.4682(16) . ?
C9 C10 1.5219(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5254(18) . ?
C10 C21 1.5310(18) . ?
C10 C22 1.5360(18) . ?
C11 N12 1.4718(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.2931(16) . ?
C13 C14 1.4372(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4065(17) . ?
C14 C19 1.4170(17) . ?
O15 C15 1.3079(14) . ?
C15 C16 1.4302(17) . ?
O16 C16 1.3697(15) . ?
O16 C23 1.4347(16) . ?
C16 C17 1.3785(17) . ?
C17 C18 1.4107(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.3699(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1Z N1Z 1.1668(16) . ?
C1Z S1Z 1.6311(13) . ?
C1AC O2AC 1.2445(17) . ?
C1AC O1AC 1.2763(16) . ?
C1AC C2AC 1.529(2) . ?
C2AC H2AA 0.9800 . ?
C2AC H2AB 0.9800 . ?
C2AC H2AC 0.9800 . ?

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
O1AC Co1 O15 92.00(4) . . ?
O1AC Co1 O1 93.12(4) . . ?
O15 Co1 O1 81.48(4) . . ?
O1AC Co1 N1Z 175.77(5) . . ?
O15 Co1 N1Z 91.11(4) . . ?
O1 Co1 N1Z 90.18(4) . . ?
O1AC Co1 N8 86.26(4) . . ?
O15 Co1 N8 173.05(4) . . ?
O1 Co1 N8 91.90(4) . . ?
N1Z Co1 N8 90.99(5) . . ?
O1AC Co1 N12 87.34(4) . . ?
O15 Co1 N12 92.06(4) . . ?
O1 Co1 N12 173.53(4) . . ?
N1Z Co1 N12 89.68(5) . . ?
N8 Co1 N12 94.58(4) . . ?
O1AC Co1 Na1 80.58(3) . . ?
O15 Co1 Na1 41.76(3) . . ?
O1 Co1 Na1 42.96(3) . . ?
N1Z Co1 Na1 103.64(4) . . ?
N8 Co1 Na1 131.29(3) . . ?
N12 Co1 Na1 130.97(3) . . ?
O15 Na1 O2AC 80.65(4) . . ?
O15 Na1 O2AC 146.01(4) . 3_666 ?
O2AC Na1 O2AC 85.61(4) . 3_666 ?
O15 Na1 O1 62.90(3) . . ?
O2AC Na1 O1 78.40(4) . . ?
O2AC Na1 O1 143.62(4) 3_666 . ?
O15 Na1 O16 65.22(3) . . ?
O2AC Na1 O16 107.64(4) . . ?
O2AC Na1 O16 90.08(4) 3_666 . ?
O1 Na1 O16 125.82(4) . . ?
O15 Na1 O2 126.35(4) . . ?
O2AC Na1 O2 100.31(4) . . ?
O2AC Na1 O2 86.57(4) 3_666 . ?
O1 Na1 O2 64.86(3) . . ?
O16 Na1 O2 151.51(4) . . ?
O15 Na1 C15 22.83(3) . . ?
O2AC Na1 C15 76.39(4) . . ?
O2AC Na1 C15 123.39(4) 3_666 . ?
O1 Na1 C15 84.38(3) . . ?
O16 Na1 C15 48.22(3) . . ?
O2 Na1 C15 148.92(4) . . ?
O15 Na1 C1 83.97(3) . . ?
O2AC Na1 C1 70.98(4) . . ?
O2AC Na1 C1 120.51(4) 3_666 . ?
O1 Na1 C1 23.13(3) . . ?
O16 Na1 C1 148.61(4) . . ?
O2 Na1 C1 48.11(3) . . ?
C15 Na1 C1 103.48(4) . . ?
O15 Na1 Co1 32.41(2) . . ?
O2AC Na1 Co1 68.67(3) . . ?
O2AC Na1 Co1 154.28(4) 3_666 . ?
O1 Na1 Co1 32.78(2) . . ?
O16 Na1 Co1 97.62(3) . . ?
O2 Na1 Co1 97.57(3) . . ?
C15 Na1 Co1 52.05(2) . . ?
C1 Na1 Co1 51.85(2) . . ?
O15 Na1 Na1 117.16(4) . 3_666 ?
O2AC Na1 Na1 42.97(3) . 3_666 ?
O2AC Na1 Na1 42.64(3) 3_666 3_666 ?
O1 Na1 Na1 114.44(4) . 3_666 ?
O16 Na1 Na1 101.94(4) . 3_666 ?
O2 Na1 Na1 94.63(3) . 3_666 ?
C15 Na1 Na1 102.50(3) . 3_666 ?
C1 Na1 Na1 97.22(3) . 3_666 ?
Co1 Na1 Na1 111.64(3) . 3_666 ?
O1 C1 C6 124.48(11) . . ?
O1 C1 C2 118.03(11) . . ?
C6 C1 C2 117.43(11) . . ?
O1 C1 Na1 45.81(6) . . ?
C6 C1 Na1 151.07(9) . . ?
C2 C1 Na1 80.34(7) . . ?
C1 O1 Co1 124.94(8) . . ?
C1 O1 Na1 111.06(8) . . ?
Co1 O1 Na1 104.26(4) . . ?
C2 O2 C20 116.77(10) . . ?
C2 O2 Na1 109.79(8) . . ?
C20 O2 Na1 125.63(9) . . ?
O2 C2 C3 124.97(12) . . ?
O2 C2 C1 113.91(10) . . ?
C3 C2 C1 121.12(12) . . ?
C2 C3 C4 120.49(12) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.61(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.52(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.82(12) . . ?
C1 C6 C7 120.38(11) . . ?
C5 C6 C7 118.06(11) . . ?
N8 C7 C6 127.35(11) . . ?
N8 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
C7 N8 C9 115.51(10) . . ?
C7 N8 Co1 122.49(9) . . ?
C9 N8 Co1 121.99(8) . . ?
N8 C9 C10 114.94(10) . . ?
N8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 109.30(10) . . ?
C9 C10 C21 111.31(11) . . ?
C11 C10 C21 111.53(10) . . ?
C9 C10 C22 106.32(10) . . ?
C11 C10 C22 108.08(10) . . ?
C21 C10 C22 110.11(11) . . ?
N12 C11 C10 114.03(10) . . ?
N12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 N12 C11 115.91(11) . . ?
C13 N12 Co1 122.63(9) . . ?
C11 N12 Co1 121.39(8) . . ?
N12 C13 C14 127.40(12) . . ?
N12 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C19 120.46(11) . . ?
C15 C14 C13 120.64(11) . . ?
C19 C14 C13 117.66(11) . . ?
C15 O15 Co1 126.17(8) . . ?
C15 O15 Na1 112.83(8) . . ?
Co1 O15 Na1 105.83(4) . . ?
O15 C15 C14 124.63(11) . . ?
O15 C15 C16 117.36(11) . . ?
C14 C15 C16 117.83(11) . . ?
O15 C15 Na1 44.34(6) . . ?
C14 C15 Na1 152.96(8) . . ?
C16 C15 Na1 80.61(7) . . ?
C16 O16 C23 116.59(10) . . ?
C16 O16 Na1 110.77(7) . . ?
C23 O16 Na1 129.85(8) . . ?
O16 C16 C17 125.13(11) . . ?
O16 C16 C15 113.93(10) . . ?
C17 C16 C15 120.89(12) . . ?
C16 C17 C18 120.22(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.16(12) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.39(12) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O16 C23 H23A 109.5 . . ?
O16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1Z C1Z S1Z 178.95(12) . . ?
C1Z N1Z Co1 169.86(11) . . ?
O2AC C1AC O1AC 127.32(13) . . ?
O2AC C1AC C2AC 120.39(12) . . ?
O1AC C1AC C2AC 112.29(12) . . ?
C1AC O1AC Co1 133.50(9) . . ?
C1AC C2AC H2AA 109.5 . . ?
C1AC C2AC H2AB 109.5 . . ?
H2AA C2AC H2AB 109.5 . . ?
C1AC C2AC H2AC 109.5 . . ?
H2AA C2AC H2AC 109.5 . . ?
H2AB C2AC H2AC 109.5 . . ?
C1AC O2AC Na1 129.23(9) . . ?
C1AC O2AC Na1 136.38(9) . 3_666 ?
Na1 O2AC Na1 94.39(4) . 3_666 ?

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 C1 O1 Co1 18.18(17) . . . . ?
C2 C1 O1 Co1 -164.73(9) . . . . ?
Na1 C1 O1 Co1 -126.23(11) . . . . ?
C6 C1 O1 Na1 144.41(10) . . . . ?
C2 C1 O1 Na1 -38.50(13) . . . . ?
C20 O2 C2 C3 2.89(19) . . . . ?
Na1 O2 C2 C3 -148.14(11) . . . . ?
C20 O2 C2 C1 -177.21(12) . . . . ?
Na1 O2 C2 C1 31.75(12) . . . . ?
O1 C1 C2 O2 3.52(16) . . . . ?
C6 C1 C2 O2 -179.18(11) . . . . ?
Na1 C1 C2 O2 -23.40(9) . . . . ?
O1 C1 C2 C3 -176.58(12) . . . . ?
C6 C1 C2 C3 0.72(18) . . . . ?
Na1 C1 C2 C3 156.50(12) . . . . ?
O2 C2 C3 C4 178.73(12) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
O1 C1 C6 C5 177.08(12) . . . . ?
C2 C1 C6 C5 -0.03(18) . . . . ?
Na1 C1 C6 C5 -123.28(16) . . . . ?
O1 C1 C6 C7 7.10(19) . . . . ?
C2 C1 C6 C7 -170.01(11) . . . . ?
Na1 C1 C6 C7 66.7(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 169.98(13) . . . . ?
C1 C6 C7 N8 -10.6(2) . . . . ?
C5 C6 C7 N8 179.17(13) . . . . ?
C6 C7 N8 C9 167.38(12) . . . . ?
C6 C7 N8 Co1 -11.28(18) . . . . ?
C7 N8 C9 C10 131.27(12) . . . . ?
Co1 N8 C9 C10 -50.07(14) . . . . ?
N8 C9 C10 C11 65.71(14) . . . . ?
N8 C9 C10 C21 -57.92(14) . . . . ?
N8 C9 C10 C22 -177.84(10) . . . . ?
C9 C10 C11 N12 -66.39(14) . . . . ?
C21 C10 C11 N12 57.12(14) . . . . ?
C22 C10 C11 N12 178.29(11) . . . . ?
C10 C11 N12 C13 -131.42(12) . . . . ?
C10 C11 N12 Co1 51.55(13) . . . . ?
C11 N12 C13 C14 -166.60(12) . . . . ?
Co1 N12 C13 C14 10.39(18) . . . . ?
N12 C13 C14 C15 9.4(2) . . . . ?
N12 C13 C14 C19 176.69(12) . . . . ?
O1AC Co1 O15 C15 -61.54(10) . . . . ?
O1 Co1 O15 C15 -154.40(10) . . . . ?
N1Z Co1 O15 C15 115.59(10) . . . . ?
N12 Co1 O15 C15 25.87(10) . . . . ?
Na1 Co1 O15 C15 -134.99(11) . . . . ?
O1AC Co1 O15 Na1 73.44(5) . . . . ?
O1 Co1 O15 Na1 -19.41(4) . . . . ?
N1Z Co1 O15 Na1 -109.43(5) . . . . ?
N12 Co1 O15 Na1 160.86(5) . . . . ?
Co1 O15 C15 C14 -14.94(17) . . . . ?
Na1 O15 C15 C14 -147.36(10) . . . . ?
Co1 O15 C15 C16 170.00(8) . . . . ?
Na1 O15 C15 C16 37.58(13) . . . . ?
Co1 O15 C15 Na1 132.41(11) . . . . ?
C19 C14 C15 O15 -174.33(12) . . . . ?
C13 C14 C15 O15 -7.37(19) . . . . ?
C19 C14 C15 C16 0.71(17) . . . . ?
C13 C14 C15 C16 167.67(11) . . . . ?
C19 C14 C15 Na1 129.64(16) . . . . ?
C13 C14 C15 Na1 -63.4(2) . . . . ?
C23 O16 C16 C17 -9.36(18) . . . . ?
Na1 O16 C16 C17 153.62(11) . . . . ?
C23 O16 C16 C15 168.08(11) . . . . ?
Na1 O16 C16 C15 -28.95(12) . . . . ?
O15 C15 C16 O16 -4.41(16) . . . . ?
C14 C15 C16 O16 -179.81(10) . . . . ?
Na1 C15 C16 O16 21.19(9) . . . . ?
O15 C15 C16 C17 173.15(11) . . . . ?
C14 C15 C16 C17 -2.26(18) . . . . ?
Na1 C15 C16 C17 -161.25(11) . . . . ?
O16 C16 C17 C18 179.67(12) . . . . ?
C15 C16 C17 C18 2.40(19) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C14 -0.6(2) . . . . ?
C15 C14 C19 C18 0.70(19) . . . . ?
C13 C14 C19 C18 -166.65(12) . . . . ?
O2AC C1AC O1AC Co1 12.0(2) . . . . ?
C2AC C1AC O1AC Co1 -167.25(9) . . . . ?
O15 Co1 O1AC C1AC -48.94(12) . . . . ?
O1 Co1 O1AC C1AC 32.63(12) . . . . ?
N8 Co1 O1AC C1AC 124.33(12) . . . . ?
N12 Co1 O1AC C1AC -140.91(12) . . . . ?
Na1 Co1 O1AC C1AC -8.61(11) . . . . ?
O1AC C1AC O2AC Na1 -5.8(2) . . . . ?
C2AC C1AC O2AC Na1 173.39(10) . . . . ?
O1AC C1AC O2AC Na1 174.52(10) . . . 3_666 ?
C2AC C1AC O2AC Na1 -6.3(2) . . . 3_666 ?

_refine_diff_density_max         2.403
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.082

