# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 1543050'
_audit_update_record             
;
2017-04-09 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Co3 N16 O12'
_chemical_formula_weight         1514.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   17.0179(4)
_cell_length_b                   17.0179(4)
_cell_length_c                   12.9851(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3760.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    562
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.60

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55064
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3462
_reflns_number_gt                2261
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_molecular_graphics    'Platon (Spek, 2008)and Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'

_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)+(0.0432P)²+0.2208P] 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         3462
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
O1 O -0.03429(9) -0.03955(9) 0.87177(12) 0.0442(4) Uani 1 1 d . . . . .
Co2 Co -0.2500 0.7500 1.2500 0.0566(2) Uani 1 4 d S T P . .
Co1 Co 0.0000 0.0000 1.0000 0.03760(15) Uani 1 2 d S . P . .
O2 O -0.13030(11) -0.09217(11) 0.73158(14) 0.0704(6) Uani 1 1 d . . . . .
C17 C -0.28961(15) 0.6005(2) 1.3695(2) 0.0618(8) Uani 1 1 d . . . . .
N1 N 0.07061(11) 0.07285(10) 0.93295(15) 0.0415(5) Uani 1 1 d . . . . .
C11 C 0.16536(14) -0.04846(15) 1.0355(2) 0.0538(7) Uani 1 1 d . . . . .
H11A H 0.2042 -0.0899 1.0292 0.065 Uiso 1 1 calc R U . . .
H11B H 0.1559 -0.0399 1.1083 0.065 Uiso 1 1 calc R U . . .
C1 C -0.03772(14) 0.00109(14) 0.78576(19) 0.0423(6) Uani 1 1 d . . . . .
O3 O -0.29527(13) 0.53693(14) 1.40767(19) 0.0955(8) Uani 1 1 d . . . . .
C7 C 0.00825(14) 0.06743(14) 0.76549(18) 0.0430(6) Uani 1 1 d . . . . .
N4 N -0.28481(14) 0.66198(17) 1.3344(2) 0.0841(9) Uani 1 1 d . . . . .
N3 N 0.13301(13) -0.13699(13) 0.78319(17) 0.0609(6) Uani 1 1 d . . . . .
C2 C -0.08811(14) -0.02636(15) 0.7067(2) 0.0512(7) Uani 1 1 d . . . . .
C4 C -0.09197(17) 0.01185(17) 0.6136(2) 0.0614(8) Uani 1 1 d . . . . .
H4 H -0.1259 -0.0061 0.5626 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1797(2) -0.1249(2) 0.6545(3) 0.1029(12) Uani 1 1 d . . . . .
H3A H -0.2182 -0.0867 0.6341 0.154 Uiso 1 1 calc R U . . .
H3B H -0.2057 -0.1705 0.6814 0.154 Uiso 1 1 calc R U . . .
H3C H -0.1486 -0.1395 0.5959 0.154 Uiso 1 1 calc R U . . .
C12 C 0.07463(15) -0.15893(15) 1.00654(19) 0.0559(7) Uani 1 1 d . . . . .
H12A H 0.0201 -0.1697 0.9902 0.067 Uiso 1 1 calc R U . . .
H12B H 0.0820 -0.1690 1.0794 0.067 Uiso 1 1 calc R U . . .
C16 C 0.21804(18) -0.12952(19) 0.7706(2) 0.0844(10) Uani 1 1 d . . . . .
H16A H 0.2432 -0.1345 0.8364 0.127 Uiso 1 1 calc R U . . .
H16B H 0.2301 -0.0791 0.7415 0.127 Uiso 1 1 calc R U . . .
H16C H 0.2367 -0.1701 0.7255 0.127 Uiso 1 1 calc R U . . .
C15 C 0.09523(19) -0.12815(19) 0.6825(2) 0.0850(10) Uani 1 1 d . . . . .
H15A H 0.1131 -0.1690 0.6372 0.128 Uiso 1 1 calc R U . . .
H15B H 0.1086 -0.0779 0.6538 0.128 Uiso 1 1 calc R U . . .
H15C H 0.0393 -0.1317 0.6904 0.128 Uiso 1 1 calc R U . . .
C5 C -0.04488(18) 0.07751(18) 0.5957(2) 0.0684(9) Uani 1 1 d . . . . .
H5 H -0.0473 0.1029 0.5323 0.082 Uiso 1 1 calc R U . . .
C14 C 0.11105(18) -0.21223(16) 0.8299(2) 0.0729(9) Uani 1 1 d . . . . .
H14A H 0.1403 -0.2540 0.7966 0.087 Uiso 1 1 calc R U . . .
H14B H 0.0556 -0.2217 0.8176 0.087 Uiso 1 1 calc R U . . .
C10 C 0.19808(15) 0.02593(16) 0.9889(2) 0.0597(8) Uani 1 1 d . . . . .
H10A H 0.2135 0.0149 0.9185 0.072 Uiso 1 1 calc R U . . .
H10B H 0.2452 0.0403 1.0265 0.072 Uiso 1 1 calc R U . . .
C6 C 0.00412(16) 0.10468(15) 0.6690(2) 0.0573(7) Uani 1 1 d . . . . .
H6 H 0.0354 0.1483 0.6557 0.069 Uiso 1 1 calc R U . . .
C8 C 0.06512(14) 0.09378(13) 0.83799(19) 0.0451(6) Uani 1 1 d . . . . .
H8 H 0.1021 0.1298 0.8144 0.054 Uiso 1 1 calc R U . . .
C13 C 0.12658(16) -0.21525(15) 0.9452(2) 0.0654(8) Uani 1 1 d . . . . .
H13A H 0.1813 -0.2024 0.9578 0.078 Uiso 1 1 calc R U . . .
H13B H 0.1177 -0.2684 0.9695 0.078 Uiso 1 1 calc R U . . .
C9 C 0.14287(14) 0.09606(15) 0.98844(19) 0.0519(7) Uani 1 1 d . . . . .
H9A H 0.1302 0.1114 1.0585 0.062 Uiso 1 1 calc R U . . .
H9B H 0.1675 0.1403 0.9542 0.062 Uiso 1 1 calc R U . . .
N2 N 0.09105(11) -0.07462(11) 0.98594(16) 0.0435(5) Uani 1 1 d . . . . .
H2 H 0.1005(13) -0.0768(12) 0.9118(19) 0.052 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.315(3) . ?
O1 Co1 1.8884(15) . ?
Co2 N4 1.948(3) . ?
Co2 N4 1.948(3) 4_465 ?
Co2 N4 1.948(3) 6_468 ?
Co2 N4 1.948(3) 7_668 ?
Co1 O1 1.8884(15) 5_557 ?
Co1 N1 1.9336(18) . ?
Co1 N1 1.9336(18) 5_557 ?
Co1 N2 2.0117(19) 5_557 ?
Co1 N2 2.0117(19) . ?
O2 C2 1.369(3) . ?
O2 C3 1.420(3) . ?
C17 N4 1.144(4) . ?
C17 O3 1.194(4) . ?
N1 C8 1.287(3) . ?
N1 C9 1.479(3) . ?
C11 N2 1.487(3) . ?
C11 C10 1.509(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 C7 1.399(3) . ?
C1 C2 1.417(3) . ?
C7 C6 1.405(3) . ?
C7 C8 1.423(3) . ?
N3 C16 1.462(3) . ?
N3 C15 1.465(3) . ?
N3 C14 1.465(3) . ?
C2 C4 1.374(3) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C12 N2 1.486(3) . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 C6 1.347(4) . ?
C5 H5 0.9300 . ?
C14 C13 1.522(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 C9 1.519(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 H2 0.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Co1 125.11(15) . . ?
N4 Co2 N4 111.54(16) . 4_465 ?
N4 Co2 N4 108.45(8) . 6_468 ?
N4 Co2 N4 108.45(8) 4_465 6_468 ?
N4 Co2 N4 108.45(8) . 7_668 ?
N4 Co2 N4 108.45(8) 4_465 7_668 ?
N4 Co2 N4 111.54(16) 6_468 7_668 ?
O1 Co1 O1 180.0 5_557 . ?
O1 Co1 N1 88.65(7) 5_557 . ?
O1 Co1 N1 91.35(7) . . ?
O1 Co1 N1 91.35(7) 5_557 5_557 ?
O1 Co1 N1 88.65(7) . 5_557 ?
N1 Co1 N1 180.00(8) . 5_557 ?
O1 Co1 N2 86.16(7) 5_557 5_557 ?
O1 Co1 N2 93.84(7) . 5_557 ?
N1 Co1 N2 96.59(8) . 5_557 ?
N1 Co1 N2 83.41(8) 5_557 5_557 ?
O1 Co1 N2 93.84(7) 5_557 . ?
O1 Co1 N2 86.16(7) . . ?
N1 Co1 N2 83.40(8) . . ?
N1 Co1 N2 96.59(8) 5_557 . ?
N2 Co1 N2 180.0 5_557 . ?
C2 O2 C3 117.7(2) . . ?
N4 C17 O3 178.9(4) . . ?
C8 N1 C9 117.0(2) . . ?
C8 N1 Co1 124.32(17) . . ?
C9 N1 Co1 117.94(15) . . ?
N2 C11 C10 113.1(2) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O1 C1 C7 124.0(2) . . ?
O1 C1 C2 118.0(2) . . ?
C7 C1 C2 117.9(2) . . ?
C1 C7 C6 120.3(2) . . ?
C1 C7 C8 120.7(2) . . ?
C6 C7 C8 118.8(2) . . ?
C17 N4 Co2 161.6(3) . . ?
C16 N3 C15 109.0(2) . . ?
C16 N3 C14 112.0(2) . . ?
C15 N3 C14 110.3(2) . . ?
O2 C2 C4 124.7(2) . . ?
O2 C2 C1 114.6(2) . . ?
C4 C2 C1 120.7(3) . . ?
C2 C4 C5 119.9(3) . . ?
C2 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C12 C13 113.8(2) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N3 C14 C13 113.1(2) . . ?
N3 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C11 C10 C9 115.6(2) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N1 C8 C7 126.6(2) . . ?
N1 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
C14 C13 C12 113.0(2) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C9 C10 107.8(2) . . ?
N1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C12 N2 C11 111.79(19) . . ?
C12 N2 Co1 116.64(15) . . ?
C11 N2 Co1 115.26(15) . . ?
C12 N2 H2 99.8(13) . . ?
C11 N2 H2 107.3(14) . . ?
Co1 N2 H2 104.0(13) . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_complex-4
_database_code_depnum_ccdc_archive 'CCDC 1543049'
_audit_update_record             
;
2017-04-09 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H54 Co2 N11 O4 S5'
_chemical_formula_weight         995.07

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'

_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'

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

_cell_length_a                   18.977(3)
_cell_length_b                   11.8646(17)
_cell_length_c                   21.938(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.078(4)
_cell_angle_gamma                90.00
_cell_volume                     4695.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            121708
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.51
_reflns_number_total             9653
_reflns_number_gt                6908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_molecular_graphics    'Platon (Spek, 2008)and Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0955P)²+5.2705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9653
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
CoA Co 0.5000 1.0000 0.5000 0.02297(16) Uani 1 2 d S . .
O1A O 0.52492(13) 0.8458(2) 0.51024(11) 0.0285(5) Uani 1 1 d . . .
C1A C 0.51010(19) 0.7674(3) 0.46476(16) 0.0279(7) Uani 1 1 d . . .
C2A C 0.5512(2) 0.6648(3) 0.47798(18) 0.0327(8) Uani 1 1 d . . .
C4A C 0.5380(2) 0.5810(3) 0.4324(2) 0.0388(9) Uani 1 1 d . . .
H4A H 0.5667 0.5139 0.4413 0.047 Uiso 1 1 calc R . .
C5A C 0.4827(2) 0.5936(3) 0.37282(19) 0.0413(9) Uani 1 1 d . . .
H5A H 0.4742 0.5352 0.3417 0.050 Uiso 1 1 calc R . .
C6A C 0.4409(2) 0.6904(3) 0.35969(18) 0.0372(8) Uani 1 1 d . . .
H6A H 0.4028 0.6983 0.3199 0.045 Uiso 1 1 calc R . .
C7A C 0.45464(19) 0.7783(3) 0.40552(16) 0.0300(7) Uani 1 1 d . . .
O2A O 0.60261(15) 0.6601(2) 0.53774(13) 0.0382(6) Uani 1 1 d . . .
C3A C 0.6401(2) 0.5542(3) 0.5559(2) 0.0415(9) Uani 1 1 d . . .
H3A H 0.6035 0.4940 0.5514 0.050 Uiso 1 1 calc R . .
H3B H 0.6720 0.5581 0.6006 0.050 Uiso 1 1 calc R . .
H3C H 0.6705 0.5381 0.5280 0.050 Uiso 1 1 calc R . .
C8A C 0.40583(19) 0.8738(3) 0.39287(16) 0.0299(7) Uani 1 1 d . . .
H8A H 0.3621 0.8684 0.3571 0.036 Uiso 1 1 calc R . .
N1A N 0.41555(15) 0.9667(2) 0.42543(13) 0.0272(6) Uani 1 1 d . . .
C9A C 0.35082(18) 1.0430(3) 0.41170(17) 0.0311(7) Uani 1 1 d . . .
H9B H 0.3172 1.0295 0.3678 0.037 Uiso 1 1 calc R . .
H9A H 0.3674 1.1225 0.4148 0.037 Uiso 1 1 calc R . .
C10A C 0.31071(19) 1.0196(3) 0.46053(17) 0.0332(8) Uani 1 1 d . . .
H10B H 0.2662 1.0681 0.4507 0.040 Uiso 1 1 calc R . .
H10A H 0.2938 0.9402 0.4560 0.040 Uiso 1 1 calc R . .
C11A C 0.35749(19) 1.0398(3) 0.52946(17) 0.0314(7) Uani 1 1 d . . .
H11B H 0.3713 1.1205 0.5349 0.038 Uiso 1 1 calc R . .
H11A H 0.3275 1.0226 0.5580 0.038 Uiso 1 1 calc R . .
N2A N 0.42667(16) 0.9699(3) 0.54943(14) 0.0285(6) Uani 1 1 d . . .
C12A C 0.4562(2) 0.9653(3) 0.62083(16) 0.0324(8) Uani 1 1 d . . .
H12A H 0.4145 0.9644 0.6389 0.039 Uiso 1 1 calc R . .
H12B H 0.4863 1.0335 0.6370 0.039 Uiso 1 1 calc R . .
C13A C 0.5039(2) 0.8607(3) 0.64291(16) 0.0344(8) Uani 1 1 d . . .
H13A H 0.4721 0.7927 0.6331 0.041 Uiso 1 1 calc R . .
H13B H 0.5406 0.8550 0.6194 0.041 Uiso 1 1 calc R . .
C14A C 0.5437(2) 0.8660(3) 0.71418(17) 0.0390(9) Uani 1 1 d . . .
H14B H 0.5801 0.9284 0.7231 0.047 Uiso 1 1 calc R . .
H14A H 0.5074 0.8823 0.7371 0.047 Uiso 1 1 calc R . .
N3A N 0.58306(19) 0.7578(3) 0.73891(14) 0.0366(7) Uani 1 1 d . . .
C15A C 0.6395(3) 0.7268(5) 0.7076(2) 0.0602(13) Uani 1 1 d . . .
H15A H 0.6749 0.7888 0.7123 0.072 Uiso 1 1 calc R . .
H15C H 0.6149 0.7122 0.6619 0.072 Uiso 1 1 calc R . .
H15B H 0.6659 0.6588 0.7279 0.072 Uiso 1 1 calc R . .
C16A C 0.6170(3) 0.7640(4) 0.8093(2) 0.0572(12) Uani 1 1 d . . .
H16C H 0.6409 0.6919 0.8253 0.069 Uiso 1 1 calc R . .
H16A H 0.5784 0.7797 0.8293 0.069 Uiso 1 1 calc R . .
H16B H 0.6540 0.8243 0.8200 0.069 Uiso 1 1 calc R . .
H2NA H 0.414(2) 0.901(4) 0.5396(19) 0.031(10) Uiso 1 1 d . . .
H3NB H 0.222(2) 0.636(3) 0.615(2) 0.038 Uiso 1 1 d . . .
H3NA H 0.545(2) 0.704(4) 0.730(2) 0.038 Uiso 1 1 d . . .
CoB Co 0.0000 1.0000 0.5000 0.02527(16) Uani 1 2 d S . .
O1B O -0.01406(13) 0.8575(2) 0.53356(11) 0.0317(5) Uani 1 1 d . . .
C1B C -0.0797(2) 0.8116(3) 0.52296(18) 0.0330(8) Uani 1 1 d . . .
C2B C -0.0932(2) 0.7439(3) 0.5723(2) 0.0420(9) Uani 1 1 d . . .
C4B C -0.1622(3) 0.6992(4) 0.5636(2) 0.0518(11) Uani 1 1 d . . .
H4B H -0.1708 0.6559 0.5970 0.062 Uiso 1 1 calc R . .
C5B C -0.2203(3) 0.7157(4) 0.5067(3) 0.0556(12) Uani 1 1 d . . .
H5B H -0.2680 0.6854 0.5021 0.067 Uiso 1 1 calc R . .
C6B C -0.2079(2) 0.7758(4) 0.4579(2) 0.0471(10) Uani 1 1 d . . .
H6B H -0.2466 0.7845 0.4185 0.057 Uiso 1 1 calc R . .
C7B C -0.1378(2) 0.8248(3) 0.46573(19) 0.0359(8) Uani 1 1 d . . .
O2B O -0.03387(18) 0.7342(3) 0.62555(14) 0.0495(7) Uani 1 1 d . . .
C3B C -0.0421(3) 0.6701(4) 0.6788(2) 0.0638(14) Uani 1 1 d . . .
H3E H -0.0780 0.7076 0.6959 0.077 Uiso 1 1 calc R . .
H3F H 0.0059 0.6651 0.7124 0.077 Uiso 1 1 calc R . .
H3D H -0.0598 0.5942 0.6642 0.077 Uiso 1 1 calc R . .
C8B C -0.1261(2) 0.8897(3) 0.41401(18) 0.0372(8) Uani 1 1 d . . .
H8B H -0.1590 0.8767 0.3721 0.045 Uiso 1 1 calc R . .
N1B N -0.07516(16) 0.9629(3) 0.41976(14) 0.0311(6) Uani 1 1 d . . .
C9B C -0.0670(2) 1.0106(4) 0.35912(17) 0.0399(9) Uani 1 1 d . . .
H9C H -0.0563 1.0923 0.3643 0.048 Uiso 1 1 calc R . .
H9D H -0.1136 1.0001 0.3234 0.048 Uiso 1 1 calc R . .
C10B C -0.0039(3) 0.9497(4) 0.34438(18) 0.0455(10) Uani 1 1 d . . .
H10D H -0.0170 0.8690 0.3370 0.055 Uiso 1 1 calc R . .
H10C H 0.0014 0.9806 0.3041 0.055 Uiso 1 1 calc R . .
C11B C 0.0693(2) 0.9588(4) 0.39593(19) 0.0419(9) Uani 1 1 d . . .
H11C H 0.0848 1.0388 0.4002 0.050 Uiso 1 1 calc R . .
H11D H 0.1066 0.9159 0.3824 0.050 Uiso 1 1 calc R . .
N2B N 0.06933(17) 0.9166(3) 0.46043(14) 0.0342(7) Uani 1 1 d . . .
C12B C 0.1480(2) 0.8958(3) 0.4997(2) 0.0397(9) Uani 1 1 d . . .
H12D H 0.1713 0.9692 0.5158 0.048 Uiso 1 1 calc R . .
H12C H 0.1747 0.8641 0.4714 0.048 Uiso 1 1 calc R . .
C13B C 0.1586(2) 0.8175(3) 0.55611(19) 0.0400(9) Uani 1 1 d . . .
H13C H 0.1233 0.8389 0.5792 0.048 Uiso 1 1 calc R . .
H13D H 0.2093 0.8276 0.5860 0.048 Uiso 1 1 calc R . .
C14B C 0.1472(2) 0.6944(3) 0.53752(18) 0.0370(8) Uani 1 1 d . . .
H14C H 0.0938 0.6805 0.5160 0.044 Uiso 1 1 calc R . .
H14D H 0.1740 0.6769 0.5065 0.044 Uiso 1 1 calc R . .
N3B N 0.1739(2) 0.6177(3) 0.59375(16) 0.0419(8) Uani 1 1 d . . .
C15B C 0.1752(3) 0.4992(4) 0.5723(3) 0.0596(13) Uani 1 1 d . . .
H15E H 0.1248 0.4756 0.5480 0.071 Uiso 1 1 calc R . .
H15F H 0.1945 0.4503 0.6098 0.071 Uiso 1 1 calc R . .
H15D H 0.2072 0.4936 0.5449 0.071 Uiso 1 1 calc R . .
C16B C 0.1280(3) 0.6289(5) 0.6381(2) 0.0617(13) Uani 1 1 d . . .
H16D H 0.1354 0.7039 0.6577 0.074 Uiso 1 1 calc R . .
H16F H 0.1431 0.5713 0.6716 0.074 Uiso 1 1 calc R . .
H16E H 0.0756 0.6188 0.6138 0.074 Uiso 1 1 calc R . .
H2NB H 0.067(3) 0.840(5) 0.465(2) 0.062(15) Uiso 1 1 d . . .
CoC Co 0.80699(3) 0.28474(5) 0.66874(3) 0.04369(17) Uani 1 1 d . . .
N4 N 0.7737(2) 0.3736(4) 0.72919(19) 0.0549(10) Uani 1 1 d . . .
C17 C 0.7425(2) 0.4132(4) 0.76226(19) 0.0401(9) Uani 1 1 d . . .
S1 S 0.69988(7) 0.46804(11) 0.80834(5) 0.0519(3) Uani 1 1 d . . .
N7 N 0.7350(2) 0.2960(3) 0.58228(19) 0.0482(9) Uani 1 1 d . . .
C20 C 0.7021(2) 0.2975(3) 0.5285(2) 0.0406(9) Uani 1 1 d . . .
S4 S 0.65791(6) 0.29956(9) 0.45217(6) 0.0481(3) Uani 1 1 d . . .
N6 N 0.9008(2) 0.3340(3) 0.6574(2) 0.0541(9) Uani 1 1 d . . .
C19 C 0.9480(2) 0.3466(4) 0.6351(2) 0.0452(10) Uani 1 1 d . . .
S3 S 1.01449(6) 0.36070(12) 0.60321(6) 0.0566(3) Uani 1 1 d . . .
N5 N 0.8158(2) 0.1265(4) 0.69337(18) 0.0492(9) Uani 1 1 d . . .
C18 C 0.8216(2) 0.0305(4) 0.70500(19) 0.0442(10) Uani 1 1 d . . .
S2 S 0.82993(8) -0.10289(12) 0.72180(6) 0.0632(3) Uani 1 1 d . . .
S5 S 0.31595(7) 0.59719(13) 0.71860(6) 0.0612(3) Uani 1 1 d . . .
N8 N 0.4608(2) 0.6262(3) 0.7168(2) 0.0555(10) Uani 1 1 d . . .
C21 C 0.3985(2) 0.6172(3) 0.71499(18) 0.0393(9) 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
CoA O1A 1.886(2) 3_676 ?
CoA O1A 1.886(2) . ?
CoA N1A 1.943(3) 3_676 ?
CoA N1A 1.943(3) . ?
CoA N2A 2.044(3) 3_676 ?
CoA N2A 2.044(3) . ?
O1A C1A 1.329(4) . ?
C1A C7A 1.402(5) . ?
C1A C2A 1.426(5) . ?
C2A O2A 1.371(5) . ?
C2A C4A 1.376(5) . ?
C4A C5A 1.408(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.375(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.415(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.435(5) . ?
O2A C3A 1.439(4) . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C8A N1A 1.295(4) . ?
C8A H8A 0.9500 . ?
N1A C9A 1.480(4) . ?
C9A C10A 1.520(5) . ?
C9A H9B 0.9900 . ?
C9A H9A 0.9900 . ?
C10A C11A 1.516(5) . ?
C10A H10B 0.9900 . ?
C10A H10A 0.9900 . ?
C11A N2A 1.499(4) . ?
C11A H11B 0.9900 . ?
C11A H11A 0.9900 . ?
N2A C12A 1.492(4) . ?
N2A H2NA 0.87(4) . ?
C12A C13A 1.523(5) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.512(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N3A 1.500(5) . ?
C14A H14B 0.9900 . ?
C14A H14A 0.9900 . ?
N3A C16A 1.479(5) . ?
N3A C15A 1.487(6) . ?
N3A H3NA 0.94(4) . ?
C15A H15A 0.9800 . ?
C15A H15C 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
CoB O1B 1.896(2) 3_576 ?
CoB O1B 1.896(2) . ?
CoB N1B 1.941(3) 3_576 ?
CoB N1B 1.941(3) . ?
CoB N2B 2.043(3) . ?
CoB N2B 2.043(3) 3_576 ?
O1B C1B 1.312(4) . ?
C1B C7B 1.399(5) . ?
C1B C2B 1.433(5) . ?
C2B O2B 1.353(5) . ?
C2B C4B 1.370(6) . ?
C4B C5B 1.399(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.366(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.413(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.445(6) . ?
O2B C3B 1.442(5) . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C3B H3D 0.9800 . ?
C8B N1B 1.276(5) . ?
C8B H8B 0.9500 . ?
N1B C9B 1.497(5) . ?
C9B C10B 1.517(6) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.498(6) . ?
C10B H10D 0.9900 . ?
C10B H10C 0.9900 . ?
C11B N2B 1.501(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
N2B C12B 1.494(5) . ?
N2B H2NB 0.91(5) . ?
C12B C13B 1.511(6) . ?
C12B H12D 0.9900 . ?
C12B H12C 0.9900 . ?
C13B C14B 1.515(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B N3B 1.489(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
N3B C15B 1.485(5) . ?
N3B C16B 1.498(6) . ?
N3B H3NB 0.92(4) . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16F 0.9800 . ?
C16B H16E 0.9800 . ?
CoC N5 1.946(4) . ?
CoC N4 1.947(4) . ?
CoC N6 1.962(4) . ?
CoC N7 1.968(4) . ?
N4 C17 1.167(5) . ?
C17 S1 1.615(4) . ?
N7 C20 1.152(6) . ?
C20 S4 1.623(5) . ?
N6 C19 1.155(6) . ?
C19 S3 1.630(5) . ?
N5 C18 1.165(6) . ?
C18 S2 1.621(5) . ?
S5 C21 1.611(4) . ?
N8 C21 1.175(5) . ?

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
O1A CoA O1A 180.000(1) 3_676 . ?
O1A CoA N1A 90.79(11) 3_676 3_676 ?
O1A CoA N1A 89.21(11) . 3_676 ?
O1A CoA N1A 89.21(11) 3_676 . ?
O1A CoA N1A 90.79(11) . . ?
N1A CoA N1A 180.000(1) 3_676 . ?
O1A CoA N2A 87.36(11) 3_676 3_676 ?
O1A CoA N2A 92.64(11) . 3_676 ?
N1A CoA N2A 83.78(12) 3_676 3_676 ?
N1A CoA N2A 96.22(12) . 3_676 ?
O1A CoA N2A 92.64(11) 3_676 . ?
O1A CoA N2A 87.36(11) . . ?
N1A CoA N2A 96.22(12) 3_676 . ?
N1A CoA N2A 83.78(12) . . ?
N2A CoA N2A 180.000(1) 3_676 . ?
C1A O1A CoA 127.1(2) . . ?
O1A C1A C7A 123.7(3) . . ?
O1A C1A C2A 118.0(3) . . ?
C7A C1A C2A 118.2(3) . . ?
O2A C2A C4A 125.4(3) . . ?
O2A C2A C1A 114.3(3) . . ?
C4A C2A C1A 120.3(3) . . ?
C2A C4A C5A 120.9(4) . . ?
C2A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 119.9(3) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 120.0(4) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C1A C7A C6A 120.7(3) . . ?
C1A C7A C8A 120.4(3) . . ?
C6A C7A C8A 118.6(3) . . ?
C2A O2A C3A 116.4(3) . . ?
O2A C3A H3A 109.5 . . ?
O2A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
O2A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
N1A C8A C7A 126.3(3) . . ?
N1A C8A H8A 116.8 . . ?
C7A C8A H8A 116.8 . . ?
C8A N1A C9A 116.2(3) . . ?
C8A N1A CoA 125.2(2) . . ?
C9A N1A CoA 117.6(2) . . ?
N1A C9A C10A 108.1(3) . . ?
N1A C9A H9B 110.1 . . ?
C10A C9A H9B 110.1 . . ?
N1A C9A H9A 110.1 . . ?
C10A C9A H9A 110.1 . . ?
H9B C9A H9A 108.4 . . ?
C11A C10A C9A 114.1(3) . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
H10B C10A H10A 107.6 . . ?
N2A C11A C10A 113.1(3) . . ?
N2A C11A H11B 109.0 . . ?
C10A C11A H11B 109.0 . . ?
N2A C11A H11A 109.0 . . ?
C10A C11A H11A 109.0 . . ?
H11B C11A H11A 107.8 . . ?
C12A N2A C11A 109.7(3) . . ?
C12A N2A CoA 117.8(2) . . ?
C11A N2A CoA 115.3(2) . . ?
C12A N2A H2NA 102(3) . . ?
C11A N2A H2NA 108(3) . . ?
CoA N2A H2NA 102(3) . . ?
N2A C12A C13A 110.9(3) . . ?
N2A C12A H12A 109.5 . . ?
C13A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
C13A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C14A C13A C12A 110.6(3) . . ?
C14A C13A H13A 109.5 . . ?
C12A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
N3A C14A C13A 111.8(3) . . ?
N3A C14A H14B 109.3 . . ?
C13A C14A H14B 109.3 . . ?
N3A C14A H14A 109.3 . . ?
C13A C14A H14A 109.3 . . ?
H14B C14A H14A 107.9 . . ?
C16A N3A C15A 110.6(4) . . ?
C16A N3A C14A 110.0(3) . . ?
C15A N3A C14A 113.2(3) . . ?
C16A N3A H3NA 108(3) . . ?
C15A N3A H3NA 111(3) . . ?
C14A N3A H3NA 104(3) . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15C C15A H15B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
N3A C16A H16A 109.5 . . ?
H16C C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16C C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O1B CoB O1B 180.0 3_576 . ?
O1B CoB N1B 89.85(12) 3_576 3_576 ?
O1B CoB N1B 90.15(12) . 3_576 ?
O1B CoB N1B 90.15(12) 3_576 . ?
O1B CoB N1B 89.85(12) . . ?
N1B CoB N1B 180.000(1) 3_576 . ?
O1B CoB N2B 94.61(12) 3_576 . ?
O1B CoB N2B 85.39(12) . . ?
N1B CoB N2B 96.11(12) 3_576 . ?
N1B CoB N2B 83.89(12) . . ?
O1B CoB N2B 85.39(12) 3_576 3_576 ?
O1B CoB N2B 94.61(12) . 3_576 ?
N1B CoB N2B 83.89(12) 3_576 3_576 ?
N1B CoB N2B 96.11(12) . 3_576 ?
N2B CoB N2B 180.000(1) . 3_576 ?
C1B O1B CoB 122.8(2) . . ?
O1B C1B C7B 123.6(3) . . ?
O1B C1B C2B 118.7(3) . . ?
C7B C1B C2B 117.7(4) . . ?
O2B C2B C4B 126.2(4) . . ?
O2B C2B C1B 113.9(4) . . ?
C4B C2B C1B 119.9(4) . . ?
C2B C4B C5B 121.7(4) . . ?
C2B C4B H4B 119.2 . . ?
C5B C4B H4B 119.2 . . ?
C6B C5B C4B 119.5(4) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 120.2(4) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C1B C7B C6B 120.9(4) . . ?
C1B C7B C8B 119.6(3) . . ?
C6B C7B C8B 119.5(4) . . ?
C2B O2B C3B 118.3(4) . . ?
O2B C3B H3E 109.5 . . ?
O2B C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
O2B C3B H3D 109.5 . . ?
H3E C3B H3D 109.5 . . ?
H3F C3B H3D 109.5 . . ?
N1B C8B C7B 125.6(3) . . ?
N1B C8B H8B 117.2 . . ?
C7B C8B H8B 117.2 . . ?
C8B N1B C9B 116.9(3) . . ?
C8B N1B CoB 124.4(3) . . ?
C9B N1B CoB 118.1(2) . . ?
N1B C9B C10B 108.4(3) . . ?
N1B C9B H9C 110.0 . . ?
C10B C9B H9C 110.0 . . ?
N1B C9B H9D 110.0 . . ?
C10B C9B H9D 110.0 . . ?
H9C C9B H9D 108.4 . . ?
C11B C10B C9B 114.4(3) . . ?
C11B C10B H10D 108.7 . . ?
C9B C10B H10D 108.7 . . ?
C11B C10B H10C 108.7 . . ?
C9B C10B H10C 108.7 . . ?
H10D C10B H10C 107.6 . . ?
C10B C11B N2B 114.7(3) . . ?
C10B C11B H11C 108.6 . . ?
N2B C11B H11C 108.6 . . ?
C10B C11B H11D 108.6 . . ?
N2B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C12B N2B C11B 107.8(3) . . ?
C12B N2B CoB 119.7(2) . . ?
C11B N2B CoB 115.2(2) . . ?
C12B N2B H2NB 81(3) . . ?
C11B N2B H2NB 116(3) . . ?
CoB N2B H2NB 112(3) . . ?
N2B C12B C13B 115.3(3) . . ?
N2B C12B H12D 108.4 . . ?
C13B C12B H12D 108.4 . . ?
N2B C12B H12C 108.4 . . ?
C13B C12B H12C 108.4 . . ?
H12D C12B H12C 107.5 . . ?
C12B C13B C14B 113.6(3) . . ?
C12B C13B H13C 108.8 . . ?
C14B C13B H13C 108.8 . . ?
C12B C13B H13D 108.8 . . ?
C14B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
N3B C14B C13B 112.5(3) . . ?
N3B C14B H14C 109.1 . . ?
C13B C14B H14C 109.1 . . ?
N3B C14B H14D 109.1 . . ?
C13B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C15B N3B C14B 110.5(3) . . ?
C15B N3B C16B 111.1(4) . . ?
C14B N3B C16B 111.6(3) . . ?
C15B N3B H3NB 106(3) . . ?
C14B N3B H3NB 108(3) . . ?
C16B N3B H3NB 109(3) . . ?
N3B C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N3B C15B H15D 109.5 . . ?
H15E C15B H15D 109.5 . . ?
H15F C15B H15D 109.5 . . ?
N3B C16B H16D 109.5 . . ?
N3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
N3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16F C16B H16E 109.5 . . ?
N5 CoC N4 110.55(17) . . ?
N5 CoC N6 108.64(16) . . ?
N4 CoC N6 115.12(17) . . ?
N5 CoC N7 107.87(16) . . ?
N4 CoC N7 110.17(16) . . ?
N6 CoC N7 104.10(17) . . ?
C17 N4 CoC 167.3(4) . . ?
N4 C17 S1 179.7(4) . . ?
C20 N7 CoC 169.2(3) . . ?
N7 C20 S4 178.4(4) . . ?
C19 N6 CoC 161.0(4) . . ?
N6 C19 S3 178.4(4) . . ?
C18 N5 CoC 176.4(3) . . ?
N5 C18 S2 179.5(5) . . ?
N8 C21 S5 174.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 1543047'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H55 Co2 N19 O4'
_chemical_formula_weight         911.83

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.636(3)
_cell_length_b                   10.3538(4)
_cell_length_c                   19.712(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.446(16)
_cell_angle_gamma                90
_cell_volume                     4208.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    473
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.70

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8285
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4591
_reflns_number_gt                3874
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'

_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)+(0.0483P)²+2.3772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4591
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.66262(2) 0.57524(3) 0.80860(2) 0.02633(10) Uani 1 1 d . . . . .
O1 O 0.74959(7) 0.63006(14) 0.86879(9) 0.0320(3) Uani 1 1 d . . . . .
N7 N 0.67950(9) 0.41054(17) 0.77695(13) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.85748(8) 0.67126(18) 0.88766(12) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.68258(8) 0.49646(17) 0.91027(11) 0.0308(4) Uani 1 1 d . . . . .
N8 N 0.67820(10) 0.30892(19) 0.80454(13) 0.0390(5) Uani 1 1 d . . . . .
N4 N 0.57102(9) 0.5367(2) 0.74751(13) 0.0397(5) Uani 1 1 d . . . . .
N3 N 0.65141(9) 0.65864(19) 0.70285(12) 0.0400(5) Uani 1 1 d . . . . .
N2 N 0.63886(9) 0.74058(17) 0.83772(13) 0.0366(5) Uani 1 1 d . . . . .
H2 H 0.5925 0.7514 0.7926 0.044 Uiso 1 1 calc R U . . .
N5 N 0.54281(9) 0.4495(2) 0.70088(15) 0.0461(6) Uani 1 1 d . . . . .
C8 C 0.73817(11) 0.4463(2) 0.96604(14) 0.0334(5) Uani 1 1 d . . . . .
H8 H 0.7426 0.4015 1.0101 0.040 Uiso 1 1 calc R U . . .
C2 C 0.85709(10) 0.5693(2) 0.93124(14) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.79715(10) 0.55088(19) 0.91900(13) 0.0272(4) Uani 1 1 d . . . . .
C7 C 0.79408(10) 0.4536(2) 0.96583(14) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.64298(13) 0.7354(3) 0.91550(18) 0.0503(7) Uani 1 1 d . . . . .
H11A H 0.6269 0.8163 0.9213 0.060 Uiso 1 1 calc R U . . .
H11B H 0.6882 0.7278 0.9634 0.060 Uiso 1 1 calc R U . . .
N9 N 0.67876(16) 0.2086(2) 0.82897(19) 0.0727(8) Uani 1 1 d . . . . .
C6 C 0.84768(12) 0.3733(2) 1.01980(15) 0.0399(6) Uani 1 1 d . . . . .
H6 H 0.8452 0.3098 1.0512 0.048 Uiso 1 1 calc R U . . .
C14 C 0.67933(14) 0.7918(3) 0.72086(19) 0.0564(8) Uani 1 1 d . . . . .
H14A H 0.6723 0.8254 0.6700 0.068 Uiso 1 1 calc R U . . .
H14B H 0.7258 0.7859 0.7636 0.068 Uiso 1 1 calc R U . . .
C12 C 0.66877(14) 0.8605(2) 0.83536(19) 0.0526(7) Uani 1 1 d . . . . .
H12A H 0.7155 0.8542 0.8762 0.063 Uiso 1 1 calc R U . . .
H12B H 0.6542 0.9325 0.8516 0.063 Uiso 1 1 calc R U . . .
C16 C 0.68933(19) 0.5853(3) 0.6807(2) 0.0707(10) Uani 1 1 d . . . . .
H16A H 0.6721 0.4995 0.6633 0.106 Uiso 1 1 calc R U . . .
H16B H 0.7339 0.5808 0.7290 0.106 Uiso 1 1 calc R U . . .
H16C H 0.6865 0.6283 0.6354 0.106 Uiso 1 1 calc R U . . .
C13 C 0.65246(15) 0.8868(3) 0.7500(2) 0.0604(8) Uani 1 1 d . . . . .
H13A H 0.6056 0.8882 0.7092 0.072 Uiso 1 1 calc R U . . .
H13B H 0.6684 0.9721 0.7507 0.072 Uiso 1 1 calc R U . . .
C10 C 0.60574(14) 0.6260(3) 0.9184(2) 0.0551(7) Uani 1 1 d . . . . .
H10A H 0.5614 0.6291 0.8677 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6045 0.6392 0.9661 0.066 Uiso 1 1 calc R U . . .
C5 C 0.90323(12) 0.3881(3) 1.02632(16) 0.0461(6) Uani 1 1 d . . . . .
H5 H 0.9377 0.3316 1.0595 0.055 Uiso 1 1 calc R U . . .
C3 C 0.91668(13) 0.7029(3) 0.9015(2) 0.0626(8) Uani 1 1 d . . . . .
H3A H 0.9491 0.7194 0.9604 0.094 Uiso 1 1 calc R U . . .
H3B H 0.9109 0.7785 0.8695 0.094 Uiso 1 1 calc R U . . .
H3C H 0.9303 0.6321 0.8839 0.094 Uiso 1 1 calc R U . . .
C9 C 0.63316(12) 0.4915(3) 0.92551(17) 0.0442(6) Uani 1 1 d . . . . .
H9A H 0.6522 0.4570 0.9814 0.053 Uiso 1 1 calc R U . . .
H9B H 0.5983 0.4343 0.8847 0.053 Uiso 1 1 calc R U . . .
N6 N 0.51129(12) 0.3707(3) 0.6528(2) 0.0943(12) Uani 1 1 d . . . . .
C4 C 0.90831(11) 0.4882(3) 0.98318(15) 0.0411(6) Uani 1 1 d . . . . .
H4 H 0.9470 0.5001 0.9897 0.049 Uiso 1 1 calc R U . . .
C15 C 0.58369(15) 0.6619(4) 0.62630(18) 0.0731(10) Uani 1 1 d . . . . .
H15A H 0.5572 0.7065 0.6383 0.110 Uiso 1 1 calc R U . . .
H15B H 0.5680 0.5752 0.6088 0.110 Uiso 1 1 calc R U . . .
H15C H 0.5818 0.7060 0.5821 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5000 1.1160(7) 0.7500 0.152(4) Uani 1 2 d S T P . .
H17A H 0.4977 1.1351 0.8033 0.228 Uiso 0.5 1 d R U P . .
H17B H 0.4399 1.1240 0.7074 0.228 Uiso 0.5 1 d R U P . .
H17C H 0.5093 1.1608 0.7349 0.228 Uiso 0.5 1 d R U P . .
N10 N 0.5000 0.8733(6) 0.7500 0.163(3) Uani 1 2 d S T P . .
C18 C 0.5000 0.9798(6) 0.7500 0.0932(18) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8862(14) . ?
Co1 N1 1.9302(18) . ?
Co1 N4 1.9400(19) . ?
Co1 N7 1.9508(18) . ?
Co1 N2 2.0115(18) . ?
Co1 N3 2.112(2) . ?
O1 C1 1.306(2) . ?
N7 N8 1.194(3) . ?
O2 C2 1.365(3) . ?
O2 C3 1.412(3) . ?
N1 C8 1.284(3) . ?
N1 C9 1.466(3) . ?
N8 N9 1.142(3) . ?
N4 N5 1.181(3) . ?
N3 C15 1.476(3) . ?
N3 C16 1.489(4) . ?
N3 C14 1.496(3) . ?
N2 C11 1.474(3) . ?
N2 C12 1.475(3) . ?
N5 N6 1.143(3) . ?
C8 C7 1.438(3) . ?
C2 C4 1.371(3) . ?
C2 C1 1.420(3) . ?
C1 C7 1.400(3) . ?
C7 C6 1.405(3) . ?
C11 C10 1.504(4) . ?
C6 C5 1.360(3) . ?
C14 C13 1.497(4) . ?
C12 C13 1.497(4) . ?
C10 C9 1.528(4) . ?
C5 C4 1.395(4) . ?
C17 C18 1.410(9) . ?
N10 C18 1.103(8) . ?

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
O1 Co1 N1 89.36(7) . . ?
O1 Co1 N4 174.19(7) . . ?
N1 Co1 N4 91.96(9) . . ?
O1 Co1 N7 93.46(7) . . ?
N1 Co1 N7 89.45(8) . . ?
N4 Co1 N7 92.21(8) . . ?
O1 Co1 N2 90.55(7) . . ?
N1 Co1 N2 90.10(8) . . ?
N4 Co1 N2 83.80(8) . . ?
N7 Co1 N2 175.96(8) . . ?
O1 Co1 N3 85.11(7) . . ?
N1 Co1 N3 173.83(7) . . ?
N4 Co1 N3 93.81(9) . . ?
N7 Co1 N3 88.15(8) . . ?
N2 Co1 N3 92.69(8) . . ?
C1 O1 Co1 120.70(13) . . ?
N8 N7 Co1 123.57(16) . . ?
C2 O2 C3 117.8(2) . . ?
C8 N1 C9 117.7(2) . . ?
C8 N1 Co1 122.33(16) . . ?
C9 N1 Co1 119.94(15) . . ?
N9 N8 N7 175.8(3) . . ?
N5 N4 Co1 126.59(17) . . ?
C15 N3 C16 106.7(3) . . ?
C15 N3 C14 109.1(2) . . ?
C16 N3 C14 103.7(2) . . ?
C15 N3 Co1 113.95(18) . . ?
C16 N3 Co1 110.56(16) . . ?
C14 N3 Co1 112.16(17) . . ?
C11 N2 C12 110.2(2) . . ?
C11 N2 Co1 114.80(15) . . ?
C12 N2 Co1 117.15(16) . . ?
N6 N5 N4 174.7(3) . . ?
N1 C8 C7 125.3(2) . . ?
O2 C2 C4 125.6(2) . . ?
O2 C2 C1 114.13(18) . . ?
C4 C2 C1 120.3(2) . . ?
O1 C1 C7 123.96(19) . . ?
O1 C1 C2 118.28(19) . . ?
C7 C1 C2 117.64(19) . . ?
C1 C7 C6 120.8(2) . . ?
C1 C7 C8 119.14(19) . . ?
C6 C7 C8 119.6(2) . . ?
N2 C11 C10 114.3(2) . . ?
C5 C6 C7 120.2(2) . . ?
N3 C14 C13 115.6(2) . . ?
N2 C12 C13 112.6(2) . . ?
C14 C13 C12 115.3(2) . . ?
C11 C10 C9 115.0(2) . . ?
C6 C5 C4 119.8(2) . . ?
N1 C9 C10 110.8(2) . . ?
C2 C4 C5 121.0(2) . . ?
N10 C18 C17 180.0 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1543048'
_audit_update_record             
;
2017-04-09 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 Co2 N10 O5 S4'
_chemical_formula_weight         952.99

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9958(4)
_cell_length_b                   10.1437(5)
_cell_length_c                   13.4435(7)
_cell_angle_alpha                85.118(2)
_cell_angle_beta                 83.482(2)
_cell_angle_gamma                89.535(2)
_cell_volume                     1079.38(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.19


_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.015
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37750
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5801
_reflns_number_gt                5130
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'

_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)+(0.0298P)²+0.5757P] 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         5801
_refine_ls_number_parameters     272
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Co Co 0.66977(2) 0.33900(2) 0.27919(2) 0.01498(5) Uani 1 1 d . . . . .
S1 S 0.17377(4) 0.56622(4) 0.24280(3) 0.02589(8) Uani 1 1 d . . . . .
S2 S 0.79898(6) 0.78376(4) 0.30876(4) 0.04038(11) Uani 1 1 d . . . . .
O1 O 0.63315(12) 0.16405(9) 0.25549(7) 0.01966(18) Uani 1 1 d . . . . .
C1 C 0.49814(16) 0.09909(12) 0.29755(10) 0.0180(2) Uani 1 1 d . . . . .
C2 C 0.43142(19) 0.00081(13) 0.24387(10) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.2912(2) -0.07131(14) 0.28531(11) 0.0276(3) Uani 1 1 d . . . . .
H4 H 0.2467 -0.1359 0.2484 0.033 Uiso 1 1 calc R U . . .
C5 C 0.21405(18) -0.04997(14) 0.38128(11) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.1158 -0.0985 0.4084 0.031 Uiso 1 1 calc R U . . .
C6 C 0.27958(17) 0.04062(13) 0.43637(10) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.2300 0.0519 0.5027 0.026 Uiso 1 1 calc R U . . .
C7 C 0.42079(16) 0.11711(12) 0.39424(10) 0.0177(2) Uani 1 1 d . . . . .
O2 O 0.51706(16) -0.01305(11) 0.15144(8) 0.0351(3) Uani 1 1 d . . . . .
C3 C 0.4748(3) -0.12483(19) 0.10222(15) 0.0528(6) Uani 1 1 d . . . . .
H3A H 0.4809 -0.2051 0.1476 0.063 Uiso 1 1 calc R U . . .
H3B H 0.5540 -0.1318 0.0417 0.063 Uiso 1 1 calc R U . . .
H3C H 0.3602 -0.1146 0.0834 0.063 Uiso 1 1 calc R U . . .
C8 C 0.49578(16) 0.20654(13) 0.45447(9) 0.0183(2) Uani 1 1 d . . . . .
H8 H 0.4628 0.1973 0.5249 0.022 Uiso 1 1 calc R U . . .
N1 N 0.60346(13) 0.29760(11) 0.42088(8) 0.0172(2) Uani 1 1 d . . . . .
C9 C 0.68007(18) 0.37076(14) 0.49433(10) 0.0232(3) Uani 1 1 d . . . . .
H9A H 0.6447 0.3305 0.5631 0.028 Uiso 1 1 calc R U . . .
H9B H 0.6408 0.4637 0.4901 0.028 Uiso 1 1 calc R U . . .
C10 C 0.87199(18) 0.36739(14) 0.47336(11) 0.0248(3) Uani 1 1 d . . . . .
H10A H 0.9122 0.4555 0.4432 0.030 Uiso 1 1 calc R U . . .
H10B H 0.9198 0.3502 0.5380 0.030 Uiso 1 1 calc R U . . .
C11 C 0.93783(17) 0.26411(14) 0.40403(10) 0.0240(3) Uani 1 1 d . . . . .
H11A H 1.0602 0.2529 0.4073 0.029 Uiso 1 1 calc R U . . .
H11B H 0.8826 0.1784 0.4277 0.029 Uiso 1 1 calc R U . . .
N2 N 0.90782(14) 0.29924(11) 0.29782(8) 0.0191(2) Uani 1 1 d . . . . .
C12 C 0.99535(18) 0.20145(14) 0.23397(11) 0.0262(3) Uani 1 1 d . . . . .
H12A H 0.9322 0.1169 0.2443 0.031 Uiso 1 1 calc R U . . .
H12B H 1.1093 0.1844 0.2543 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0098(2) 0.25092(17) 0.12429(12) 0.0320(3) Uani 1 1 d . . . . .
H13A H 1.0833 0.1900 0.0854 0.038 Uiso 1 1 calc R U . . .
H13B H 1.0650 0.3388 0.1157 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8435(2) 0.26266(15) 0.08112(11) 0.0280(3) Uani 1 1 d . . . . .
H14A H 0.8663 0.2824 0.0074 0.034 Uiso 1 1 calc R U . . .
H14B H 0.7859 0.1758 0.0934 0.034 Uiso 1 1 calc R U . . .
N3 N 0.72569(14) 0.36613(11) 0.12207(8) 0.0204(2) Uani 1 1 d . . . . .
C15 C 0.7936(2) 0.49924(15) 0.08560(11) 0.0286(3) Uani 1 1 d . . . . .
H15A H 0.8178 0.5051 0.0122 0.034 Uiso 1 1 calc R U . . .
H15B H 0.8975 0.5140 0.1154 0.034 Uiso 1 1 calc R U . . .
H15C H 0.7105 0.5666 0.1050 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5701(2) 0.34957(16) 0.07274(11) 0.0278(3) Uani 1 1 d . . . . .
H16A H 0.4923 0.4223 0.0874 0.033 Uiso 1 1 calc R U . . .
H16B H 0.5162 0.2652 0.0985 0.033 Uiso 1 1 calc R U . . .
H16C H 0.5997 0.3504 -0.0001 0.033 Uiso 1 1 calc R U . . .
N4 N 0.44051(14) 0.39235(11) 0.26904(9) 0.0215(2) Uani 1 1 d . . . . .
C17 C 0.33004(16) 0.46475(13) 0.25947(9) 0.0181(2) Uani 1 1 d . . . . .
N5 N 0.71817(14) 0.51980(11) 0.29730(9) 0.0208(2) Uani 1 1 d . . . . .
C18 C 0.75060(16) 0.62928(13) 0.30247(10) 0.0205(2) Uani 1 1 d . . . . .
O100 O 1.1010(12) 0.0804(7) -0.0895(5) 0.077(2) Uani 0.25 1 d D . P . .
H2 H 0.957(2) 0.3767(19) 0.2803(14) 0.030(5) Uiso 1 1 d . . . . .
H101 H 1.183(6) 0.073(7) -0.053(4) 0.046 Uiso 0.25 1 d D U P . .
H102 H 1.1439 0.1357 -0.1264 0.046 Uiso 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 1.8608(9) . ?
Co N5 1.9187(11) . ?
Co N4 1.9235(11) . ?
Co N1 1.9298(11) . ?
Co N2 1.9816(11) . ?
Co N3 2.1038(11) . ?
S1 C17 1.6353(13) . ?
S2 C18 1.6285(14) . ?
O1 C1 1.3148(15) . ?
C1 C7 1.4006(18) . ?
C1 C2 1.4204(18) . ?
C2 O2 1.3667(18) . ?
C2 C4 1.380(2) . ?
C4 C5 1.399(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4113(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4430(17) . ?
O2 C3 1.4221(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 N1 1.2853(16) . ?
C8 H8 0.9500 . ?
N1 C9 1.4732(16) . ?
C9 C10 1.529(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.4876(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.4859(18) . ?
N2 H2 0.884(19) . ?
C12 C13 1.509(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N3 1.5022(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N3 C15 1.4824(17) . ?
N3 C16 1.4917(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N4 C17 1.1556(17) . ?
N5 C18 1.1520(18) . ?
O100 H101 0.861(19) . ?
O100 H102 0.771(6) . ?

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
O1 Co N5 176.62(5) . . ?
O1 Co N4 94.46(5) . . ?
N5 Co N4 87.55(5) . . ?
O1 Co N1 90.29(4) . . ?
N5 Co N1 92.53(5) . . ?
N4 Co N1 87.02(5) . . ?
O1 Co N2 90.81(4) . . ?
N5 Co N2 87.30(5) . . ?
N4 Co N2 174.26(5) . . ?
N1 Co N2 90.68(5) . . ?
O1 Co N3 83.95(4) . . ?
N5 Co N3 93.31(5) . . ?
N4 Co N3 90.74(5) . . ?
N1 Co N3 173.65(4) . . ?
N2 Co N3 92.08(5) . . ?
C1 O1 Co 121.41(8) . . ?
O1 C1 C7 123.66(11) . . ?
O1 C1 C2 118.22(12) . . ?
C7 C1 C2 118.06(12) . . ?
O2 C2 C4 125.21(13) . . ?
O2 C2 C1 114.33(12) . . ?
C4 C2 C1 120.45(13) . . ?
C2 C4 C5 120.51(13) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.29(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.84(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C1 C7 C6 120.78(12) . . ?
C1 C7 C8 119.28(11) . . ?
C6 C7 C8 119.71(12) . . ?
C2 O2 C3 116.53(13) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 C7 125.48(12) . . ?
N1 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C8 N1 C9 118.07(11) . . ?
C8 N1 Co 122.49(9) . . ?
C9 N1 Co 119.43(8) . . ?
N1 C9 C10 110.18(11) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 114.02(11) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 112.85(11) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 N2 C11 108.81(11) . . ?
C12 N2 Co 117.12(9) . . ?
C11 N2 Co 114.24(8) . . ?
C12 N2 H2 107.4(12) . . ?
C11 N2 H2 105.9(12) . . ?
Co N2 H2 102.3(12) . . ?
N2 C12 C13 111.19(12) . . ?
N2 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 114.14(12) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C13 115.56(12) . . ?
N3 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
N3 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 N3 C16 106.63(11) . . ?
C15 N3 C14 109.29(11) . . ?
C16 N3 C14 104.14(11) . . ?
C15 N3 Co 113.57(9) . . ?
C16 N3 Co 110.02(8) . . ?
C14 N3 Co 112.62(8) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N4 Co 156.96(11) . . ?
N4 C17 S1 178.46(12) . . ?
C18 N5 Co 176.12(12) . . ?
N5 C18 S2 179.17(14) . . ?
H101 O100 H102 94(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
C8 H8 S2 0.95 2.90 3.7472(14) 148.8 2_666
N2 H2 S1 0.884(19) 2.577(19) 3.4349(12) 164.0(16) 1_655
C15 H15B S1 0.98 3.02 3.9878(16) 169.3 1_655
C16 H16B O1 0.98 2.54 3.0513(17) 112.5 .

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.051

