# 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 2018

####################################################################### 
# 
# 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 1554288'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H47 Co N9 O12.50'
_chemical_formula_weight         864.75

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      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                   9.6709(8)
_cell_length_b                   11.1945(10)
_cell_length_c                   20.3066(18)
_cell_angle_alpha                74.906(3)
_cell_angle_beta                 77.136(3)
_cell_angle_gamma                70.876(3)
_cell_volume                     1982.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.10

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'omega and phi scans'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'fine-focus sealed tube'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27279
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8763
_reflns_number_gt                6064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.5131P] 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         8763
_refine_ls_number_parameters     554
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.16412(4) 0.75511(3) 0.33961(2) 0.01817(11) Uani 1 1 d . . . . .
O1 O 0.1184(2) 0.76062(17) 0.25214(10) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.0503(2) 0.80835(18) 0.12908(10) 0.0244(5) Uani 1 1 d . . . . .
O3 O 0.4383(3) 0.7089(2) 0.53014(13) 0.0471(7) Uani 1 1 d . . . . .
O4 O 0.36953(19) 0.72933(17) 0.30262(10) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.6452(2) 0.64989(17) 0.24745(11) 0.0259(5) Uani 1 1 d . . . . .
O6 O -0.3217(3) 0.7740(3) 0.45853(12) 0.0462(6) Uani 1 1 d . . . . .
N1 N 0.2102(2) 0.5729(2) 0.36396(12) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.2089(3) 0.7407(2) 0.43364(13) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.135(3) 0.748(3) 0.4596(17) 0.026(9) Uiso 1 1 d . . . . .
N3 N 0.3724(3) 0.3766(2) 0.10066(13) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.3698(2) 0.4118(2) 0.03696(13) 0.0243(5) Uani 1 1 d . . . . .
N5 N 0.1189(2) 0.9391(2) 0.31672(12) 0.0183(5) Uani 1 1 d . . . . .
N6 N -0.0531(3) 0.7881(2) 0.37385(13) 0.0214(5) Uani 1 1 d . . . . .
H6 H -0.066(3) 0.791(3) 0.4183(15) 0.019(8) Uiso 1 1 d . . . . .
N7 N 0.6676(3) 1.0986(2) 0.18188(13) 0.0234(5) Uani 1 1 d . . . . .
N8 N 0.8030(2) 1.0572(2) 0.15930(13) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.1673(3) 0.6641(3) 0.22014(14) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.1399(3) 0.6873(3) 0.15041(15) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.2025(3) 0.5963(3) 0.11070(15) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.1867 0.6157 0.0641 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2912(3) 0.4729(3) 0.13915(15) 0.0231(6) Uani 1 1 d . . . . .
C5 C 0.3042(3) 0.4427(3) 0.20760(16) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.3564 0.3574 0.2274 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2416(3) 0.5356(2) 0.24956(15) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.0157(4) 0.8386(3) 0.06074(15) 0.0315(7) Uani 1 1 d . . . . .
H7A H 0.1068 0.8343 0.0274 0.047 Uiso 1 1 calc R U . . .
H7B H -0.0524 0.9259 0.0520 0.047 Uiso 1 1 calc R U . . .
H7C H -0.0310 0.7763 0.0559 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2513(3) 0.4964(3) 0.32168(15) 0.0233(6) Uani 1 1 d . . . . .
H8 H 0.2911 0.4070 0.3395 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2229(3) 0.5205(3) 0.43707(15) 0.0280(7) Uani 1 1 d . . . . .
H9A H 0.2849 0.4294 0.4440 0.034 Uiso 1 1 calc R U . . .
H9B H 0.1241 0.5246 0.4649 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2945(3) 0.6041(3) 0.45726(15) 0.0268(7) Uani 1 1 d . . . . .
H10A H 0.2917 0.5843 0.5079 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3991 0.5887 0.4350 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2763(3) 0.8349(3) 0.44325(16) 0.0263(7) Uani 1 1 d . . . . .
H11A H 0.2099 0.9230 0.4302 0.032 Uiso 1 1 calc R U . . .
H11B H 0.3711 0.8289 0.4115 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3056(3) 0.8163(3) 0.51591(16) 0.0338(8) Uani 1 1 d . . . . .
H12A H 0.3186 0.8966 0.5221 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2192 0.7988 0.5492 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4539(3) 0.3138(3) -0.00121(16) 0.0241(6) Uani 1 1 d . . . . .
C14 C 0.4613(3) 0.3516(3) -0.07220(16) 0.0260(7) Uani 1 1 d . . . . .
H14 H 0.4126 0.4379 -0.0920 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5392(3) 0.2646(3) -0.11463(17) 0.0297(7) Uani 1 1 d . . . . .
H15 H 0.5449 0.2914 -0.1633 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6084(3) 0.1387(3) -0.08552(18) 0.0343(8) Uani 1 1 d . . . . .
H16 H 0.6599 0.0783 -0.1143 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6034(3) 0.0997(3) -0.01429(18) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.6533 0.0135 0.0053 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5254(3) 0.1870(3) 0.02827(17) 0.0300(7) Uani 1 1 d . . . . .
H18 H 0.5209 0.1606 0.0769 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4329(3) 0.8201(2) 0.27093(14) 0.0172(6) Uani 1 1 d . . . . .
C20 C 0.5869(3) 0.7805(3) 0.24089(15) 0.0203(6) Uani 1 1 d . . . . .
C21 C 0.6649(3) 0.8684(3) 0.21044(14) 0.0212(6) Uani 1 1 d . . . . .
H21 H 0.7663 0.8401 0.1915 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5931(3) 1.0014(3) 0.20748(15) 0.0212(6) Uani 1 1 d . . . . .
C23 C 0.4461(3) 1.0428(3) 0.23142(15) 0.0224(6) Uani 1 1 d . . . . .
H23 H 0.3983 1.1328 0.2270 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3631(3) 0.9539(2) 0.26275(14) 0.0191(6) Uani 1 1 d . . . . .
C25 C 0.7858(3) 0.6046(3) 0.20621(18) 0.0339(8) Uani 1 1 d . . . . .
H25A H 0.7803 0.6469 0.1577 0.051 Uiso 1 1 calc R U . . .
H25B H 0.8104 0.5109 0.2108 0.051 Uiso 1 1 calc R U . . .
H25C H 0.8625 0.6250 0.2220 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2074(3) 1.0062(3) 0.28545(15) 0.0206(6) Uani 1 1 d . . . . .
H26 H 0.1676 1.0975 0.2765 0.025 Uiso 1 1 calc R U . . .
C27 C -0.0378(3) 1.0063(3) 0.33689(17) 0.0267(7) Uani 1 1 d . . . . .
H27A H -0.0681 1.0902 0.3047 0.032 Uiso 1 1 calc R U . . .
H27B H -0.0544 1.0222 0.3841 0.032 Uiso 1 1 calc R U . . .
C28 C -0.1248(3) 0.9180(3) 0.33382(16) 0.0255(7) Uani 1 1 d . . . . .
H28A H -0.2294 0.9498 0.3545 0.031 Uiso 1 1 calc R U . . .
H28B H -0.1216 0.9136 0.2854 0.031 Uiso 1 1 calc R U . . .
C29 C -0.1230(3) 0.6894(3) 0.37249(17) 0.0281(7) Uani 1 1 d . . . . .
H29A H -0.0776 0.6072 0.4028 0.034 Uiso 1 1 calc R U . . .
H29B H -0.1036 0.6741 0.3250 0.034 Uiso 1 1 calc R U . . .
C30 C -0.2893(3) 0.7298(3) 0.39608(17) 0.0323(8) Uani 1 1 d . . . . .
H30A H -0.3381 0.7994 0.3601 0.039 Uiso 1 1 calc R U . . .
H30B H -0.3285 0.6554 0.4029 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8760(3) 1.1560(3) 0.13321(15) 0.0222(6) Uani 1 1 d . . . . .
C32 C 1.0272(3) 1.1142(3) 0.13351(17) 0.0300(7) Uani 1 1 d . . . . .
H32 H 1.0750 1.0262 0.1509 0.036 Uiso 1 1 calc R U . . .
C33 C 1.1088(3) 1.2039(3) 0.10770(18) 0.0344(8) Uani 1 1 d . . . . .
H33 H 1.2125 1.1772 0.1085 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0385(3) 1.3310(3) 0.08114(17) 0.0310(7) Uani 1 1 d . . . . .
H34 H 1.0940 1.3917 0.0640 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8881(3) 1.3707(3) 0.07933(17) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.8414 1.4578 0.0598 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8046(3) 1.2838(3) 0.10588(15) 0.0248(7) Uani 1 1 d . . . . .
H36 H 0.7008 1.3111 0.1054 0.030 Uiso 1 1 calc R U . . .
N100 N 0.8897(3) 0.7854(3) 0.55849(16) 0.0389(7) Uani 1 1 d . . . . .
O101 O 0.9088(3) 0.8733(2) 0.50884(13) 0.0457(6) Uani 1 1 d . . . . .
O102 O 0.9706(3) 0.6728(3) 0.55809(15) 0.0567(7) Uani 1 1 d . . . . .
O103 O 0.7912(3) 0.8087(3) 0.60924(13) 0.0558(7) Uani 1 1 d . . . . .
O100 O 0.3927(4) 0.7805(3) 0.69902(15) 0.0604(8) Uani 1 1 d D . . . .
H10C H 0.377(5) 0.784(4) 0.7404(8) 0.073 Uiso 1 1 d D U . . .
H10D H 0.376(5) 0.712(2) 0.698(2) 0.073 Uiso 1 1 d D U . . .
O200 O 0.4924(4) 0.9579(3) 0.59105(19) 0.0694(9) Uani 1 1 d D . . . .
H20A H 0.5829(18) 0.922(4) 0.594(3) 0.083 Uiso 1 1 d D U . . .
H20B H 0.486(6) 0.901(4) 0.6269(16) 0.083 Uiso 1 1 d D U . . .
O300 O 0.3900(4) 0.5720(3) 0.65646(15) 0.0701(9) Uani 1 1 d . . . . .
O400 O 1.0482(11) 0.6615(11) 0.6928(6) 0.181(5) Uani 0.5 1 d . . 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 N1 1.893(2) . ?
Co O1 1.9048(19) . ?
Co N5 1.911(2) . ?
Co O4 1.9148(18) . ?
Co N6 2.002(2) . ?
Co N2 2.005(2) . ?
O1 C1 1.307(3) . ?
O2 C2 1.367(3) . ?
O2 C7 1.428(3) . ?
O3 C12 1.466(4) . ?
O4 C19 1.309(3) . ?
O5 C20 1.366(3) . ?
O5 C25 1.439(3) . ?
O6 C30 1.414(4) . ?
N1 C8 1.279(4) . ?
N1 C9 1.464(3) . ?
N2 C11 1.480(4) . ?
N2 C10 1.490(3) . ?
N2 H2 0.78(3) . ?
N3 N4 1.254(3) . ?
N3 C4 1.415(4) . ?
N4 C13 1.430(4) . ?
N5 C26 1.277(3) . ?
N5 C27 1.472(3) . ?
N6 C29 1.481(4) . ?
N6 C28 1.493(3) . ?
N6 H6 0.89(3) . ?
N7 N8 1.259(3) . ?
N7 C22 1.423(3) . ?
N8 C31 1.430(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.440(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.416(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(4) . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.430(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.508(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.512(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.385(4) . ?
C13 C18 1.396(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.409(4) . ?
C19 C20 1.446(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(4) . ?
C23 C24 1.416(4) . ?
C23 H23 0.9500 . ?
C24 C26 1.441(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.514(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.382(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.402(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N100 O101 1.240(4) . ?
N100 O102 1.248(4) . ?
N100 O103 1.256(4) . ?
O100 H10C 0.829(10) . ?
O100 H10D 0.841(10) . ?
O200 H20A 0.843(10) . ?
O200 H20B 0.843(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co O1 92.71(9) . . ?
N1 Co N5 178.82(10) . . ?
O1 Co N5 88.47(8) . . ?
N1 Co O4 86.22(9) . . ?
O1 Co O4 91.09(8) . . ?
N5 Co O4 93.65(9) . . ?
N1 Co N6 95.63(10) . . ?
O1 Co N6 86.65(9) . . ?
N5 Co N6 84.54(9) . . ?
O4 Co N6 177.14(9) . . ?
N1 Co N2 84.63(10) . . ?
O1 Co N2 176.96(9) . . ?
N5 Co N2 94.19(10) . . ?
O4 Co N2 90.20(9) . . ?
N6 Co N2 92.14(10) . . ?
C1 O1 Co 124.52(16) . . ?
C2 O2 C7 116.7(2) . . ?
C19 O4 Co 125.99(16) . . ?
C20 O5 C25 116.9(2) . . ?
C8 N1 C9 119.6(2) . . ?
C8 N1 Co 125.7(2) . . ?
C9 N1 Co 113.73(18) . . ?
C11 N2 C10 113.0(2) . . ?
C11 N2 Co 118.42(19) . . ?
C10 N2 Co 107.08(18) . . ?
C11 N2 H2 106(2) . . ?
C10 N2 H2 103(2) . . ?
Co N2 H2 108(2) . . ?
N4 N3 C4 114.6(2) . . ?
N3 N4 C13 113.8(2) . . ?
C26 N5 C27 118.8(2) . . ?
C26 N5 Co 127.33(19) . . ?
C27 N5 Co 113.86(17) . . ?
C29 N6 C28 112.2(2) . . ?
C29 N6 Co 117.68(19) . . ?
C28 N6 Co 105.54(17) . . ?
C29 N6 H6 104.6(18) . . ?
C28 N6 H6 109.7(18) . . ?
Co N6 H6 106.8(18) . . ?
N8 N7 C22 114.5(2) . . ?
N7 N8 C31 113.8(2) . . ?
O1 C1 C6 125.0(3) . . ?
O1 C1 C2 118.3(2) . . ?
C6 C1 C2 116.6(3) . . ?
C3 C2 O2 125.0(3) . . ?
C3 C2 C1 121.8(2) . . ?
O2 C2 C1 113.1(2) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 N3 116.2(2) . . ?
C5 C4 C3 119.6(3) . . ?
N3 C4 C3 124.1(3) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C8 118.8(2) . . ?
C1 C6 C8 121.4(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 124.8(2) . . ?
N1 C8 H8 117.6 . . ?
C6 C8 H8 117.6 . . ?
N1 C9 C10 105.5(2) . . ?
N1 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
N1 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 C9 106.9(2) . . ?
N2 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C12 114.5(3) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O3 C12 C11 111.2(3) . . ?
O3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
O3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 119.9(3) . . ?
C14 C13 N4 115.5(3) . . ?
C18 C13 N4 124.6(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
O4 C19 C24 125.5(2) . . ?
O4 C19 C20 117.6(2) . . ?
C24 C19 C20 116.9(2) . . ?
O5 C20 C21 124.5(2) . . ?
O5 C20 C19 113.7(2) . . ?
C21 C20 C19 121.7(2) . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 N7 116.1(2) . . ?
C21 C22 N7 123.4(2) . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 C26 122.4(2) . . ?
C23 C24 C26 117.3(2) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C24 124.9(2) . . ?
N5 C26 H26 117.5 . . ?
C24 C26 H26 117.5 . . ?
N5 C27 C28 106.0(2) . . ?
N5 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
N5 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
N6 C28 C27 106.3(2) . . ?
N6 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
N6 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
N6 C29 C30 112.2(3) . . ?
N6 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N6 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O6 C30 C29 110.5(2) . . ?
O6 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O6 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 121.4(3) . . ?
C32 C31 N8 114.8(2) . . ?
C36 C31 N8 123.7(2) . . ?
C31 C32 C33 118.9(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 118.7(3) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
O101 N100 O102 119.4(3) . . ?
O101 N100 O103 120.8(3) . . ?
O102 N100 O103 119.8(3) . . ?
H10C O100 H10D 106(4) . . ?
H20A O200 H20B 80(4) . . ?

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.073

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1564135'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 Cl Co N8 O10'
_chemical_formula_weight         927.32

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'
Cl Cl 0.1484 0.1585 '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                   10.2354(9)
_cell_length_b                   25.781(3)
_cell_length_c                   10.4573(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.955(3)
_cell_angle_gamma                90
_cell_volume                     2414.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    490
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.02

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_process_details   SADBAS
_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  CHAR
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82070
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         29.217
_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             6521
_reflns_number_gt                5659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+4.2967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6521
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.500000 0.500000 0.000000 0.01800(14) Uani 1 2 d S . P . .
O1 O 0.55822(19) 0.56332(7) 0.10531(19) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.4770(3) 0.58755(10) 0.1517(3) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.4938(3) 0.64275(10) 0.1714(3) 0.0265(5) Uani 1 1 d . . . . .
C4 C 0.4126(3) 0.67015(10) 0.2220(3) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.424972 0.706627 0.234988 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3110(3) 0.64413(11) 0.2545(3) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.2909(3) 0.59160(11) 0.2349(3) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.221891 0.574425 0.256681 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3725(3) 0.56306(10) 0.1824(3) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.5930(2) 0.66389(8) 0.1341(3) 0.0350(5) Uani 1 1 d . . . . .
C9 C 0.6046(4) 0.71909(12) 0.1401(5) 0.0461(8) Uani 1 1 d . . . . .
H9A H 0.506090 0.734319 0.077370 0.055 Uiso 1 1 calc R U . . .
H9B H 0.674110 0.730126 0.105934 0.055 Uiso 1 1 calc R U . . .
H9C H 0.641550 0.730739 0.240971 0.055 Uiso 1 1 calc R U . . .
N4 N 0.2215(3) 0.66916(9) 0.3067(3) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.2388(3) 0.71711(10) 0.3173(3) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.1460(3) 0.74234(12) 0.3662(3) 0.0311(6) Uani 1 1 d . . . . .
C13 C 0.1468(4) 0.79550(12) 0.3606(4) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.205263 0.812539 0.325137 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0628(4) 0.82453(13) 0.4064(4) 0.0410(7) Uani 1 1 d . . . . .
H14 H 0.064223 0.861310 0.401779 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0227(3) 0.80060(13) 0.4586(3) 0.0352(6) Uani 1 1 d . . . . .
C16 C -0.0226(3) 0.74690(13) 0.4647(4) 0.0379(7) Uani 1 1 d . . . . .
H16 H -0.080050 0.729954 0.501402 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0602(4) 0.71734(12) 0.4180(4) 0.0373(6) Uani 1 1 d . . . . .
H17 H 0.058277 0.680539 0.421420 0.045 Uiso 1 1 calc R U . . .
C18 C -0.1118(4) 0.83227(16) 0.5099(4) 0.0502(9) Uani 1 1 d . . . . .
H18A H -0.099613 0.869208 0.496208 0.060 Uiso 1 1 calc R U . . .
H18B H -0.076279 0.825368 0.613750 0.060 Uiso 1 1 calc R U . . .
H18C H -0.217541 0.822869 0.453297 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3587(3) 0.50762(10) 0.1770(3) 0.0250(5) Uani 1 1 d . . . . .
H19 H 0.307330 0.492290 0.222608 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4107(2) 0.47708(8) 0.1149(2) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.4178(3) 0.42162(10) 0.1489(3) 0.0265(5) Uani 1 1 d . . . . .
H21A H 0.384985 0.401092 0.058394 0.032 Uiso 1 1 calc R U . . .
H21B H 0.349739 0.413870 0.188675 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5787(3) 0.40629(11) 0.2615(3) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.6298(4) 0.43589(15) 0.4042(3) 0.0416(7) Uani 1 1 d . . . . .
H23A H 0.728141 0.423173 0.477391 0.050 Uiso 1 1 calc R U . . .
H23B H 0.557865 0.430537 0.439410 0.050 Uiso 1 1 calc R U . . .
H23C H 0.636310 0.472963 0.387329 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5763(4) 0.34768(13) 0.2875(4) 0.0438(8) Uani 1 1 d . . . . .
H24A H 0.677373 0.335919 0.356722 0.053 Uiso 1 1 calc R U . . .
H24B H 0.540834 0.329168 0.194716 0.053 Uiso 1 1 calc R U . . .
H24C H 0.509301 0.340607 0.327745 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6865(3) 0.41545(10) 0.2006(3) 0.0261(5) Uani 1 1 d . . . . .
H25A H 0.788783 0.406395 0.277267 0.031 Uiso 1 1 calc R U . . .
H25B H 0.659512 0.391571 0.117354 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6880(2) 0.46928(8) 0.1507(2) 0.0224(4) Uani 1 1 d . . . . .
H26A H 0.754619 0.470303 0.116601 0.027 Uiso 1 1 calc R U . . .
H26B H 0.724269 0.490258 0.230609 0.027 Uiso 1 1 calc R U . . .
O200 O 1.1197(4) 0.46792(14) 0.5767(5) 0.0969(15) Uani 1 1 d . . . . .
O100 O 1.2087(7) 0.4333(2) 0.3764(7) 0.1296(19) Uani 1 1 d . . . . .
C100 C 1.2503(7) 0.3785(3) 0.4222(6) 0.0639(19) Uani 0.735(11) 1 d . . P A 1
H10A H 1.237303 0.357882 0.338135 0.077 Uiso 0.735(11) 1 calc R U P A 1
H10B H 1.186080 0.364617 0.459533 0.077 Uiso 0.735(11) 1 calc R U P A 1
H10C H 1.354798 0.376888 0.499160 0.077 Uiso 0.735(11) 1 calc R U P A 1
C101 C 1.1118(17) 0.4057(8) 0.4066(16) 0.059(5) Uani 0.265(11) 1 d . . P A 2
H10D H 1.114167 0.369051 0.383076 0.071 Uiso 0.265(11) 1 calc R U P A 2
H10E H 1.010385 0.419268 0.347777 0.071 Uiso 0.265(11) 1 calc R U P A 2
H10F H 1.141976 0.409153 0.510614 0.071 Uiso 0.265(11) 1 calc R U P A 2
O300 O 0.9092(7) 0.5797(2) 0.3084(12) 0.205(4) Uani 1 1 d . . . B 2
Cl Cl 0.9874(3) 0.47638(13) 0.1297(3) 0.0804(8) Uani 0.5 1 d . . 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 1.8967(17) . ?
Co O1 1.8968(17) 3_665 ?
Co N1 1.922(2) 3_665 ?
Co N1 1.922(2) . ?
Co N2 1.969(2) . ?
Co N2 1.969(2) 3_665 ?
O1 C2 1.306(3) . ?
C2 C7 1.407(4) . ?
C2 C3 1.436(4) . ?
C3 O2 1.364(3) . ?
C3 C4 1.377(4) . ?
C4 C5 1.410(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(4) . ?
C5 N4 1.427(3) . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C7 C19 1.435(4) . ?
O2 C9 1.427(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N4 N3 1.246(3) . ?
N3 C12 1.435(4) . ?
C12 C13 1.372(4) . ?
C12 C17 1.392(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 C18 1.504(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N1 1.288(3) . ?
C19 H19 0.9500 . ?
N1 C21 1.466(3) . ?
C21 C22 1.542(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(4) . ?
C22 C25 1.536(4) . ?
C22 C24 1.538(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.485(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N2 H26A 0.9100 . ?
N2 H26B 0.9100 . ?
O100 C101 1.376(17) . ?
O100 C100 1.487(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 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
O1 Co O1 180.0 . 3_665 ?
O1 Co N1 89.28(8) . 3_665 ?
O1 Co N1 90.72(8) 3_665 3_665 ?
O1 Co N1 90.72(8) . . ?
O1 Co N1 89.28(8) 3_665 . ?
N1 Co N1 180.0 3_665 . ?
O1 Co N2 88.33(8) . . ?
O1 Co N2 91.67(8) 3_665 . ?
N1 Co N2 92.73(9) 3_665 . ?
N1 Co N2 87.27(9) . . ?
O1 Co N2 91.67(8) . 3_665 ?
O1 Co N2 88.33(8) 3_665 3_665 ?
N1 Co N2 87.27(9) 3_665 3_665 ?
N1 Co N2 92.73(9) . 3_665 ?
N2 Co N2 180.0 . 3_665 ?
C2 O1 Co 123.34(15) . . ?
O1 C2 C7 124.1(2) . . ?
O1 C2 C3 118.3(2) . . ?
C7 C2 C3 117.6(2) . . ?
O2 C3 C4 125.2(2) . . ?
O2 C3 C2 114.1(2) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 N4 115.2(2) . . ?
C4 C5 N4 124.2(2) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.0(2) . . ?
C2 C7 C19 120.7(2) . . ?
C6 C7 C19 118.0(2) . . ?
C3 O2 C9 116.3(2) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 N4 C5 113.1(2) . . ?
N4 N3 C12 113.0(2) . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 N3 114.7(3) . . ?
C17 C12 N3 125.4(3) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 C18 120.6(3) . . ?
C16 C15 C18 120.9(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.2(3) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C7 124.9(2) . . ?
N1 C19 H19 117.6 . . ?
C7 C19 H19 117.6 . . ?
C19 N1 C21 117.3(2) . . ?
C19 N1 Co 124.40(18) . . ?
C21 N1 Co 117.91(16) . . ?
N1 C21 C22 110.2(2) . . ?
N1 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C25 110.7(2) . . ?
C23 C22 C24 110.2(3) . . ?
C25 C22 C24 107.5(2) . . ?
C23 C22 C21 110.7(2) . . ?
C25 C22 C21 111.1(2) . . ?
C24 C22 C21 106.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C22 114.9(2) . . ?
N2 C25 H25A 108.5 . . ?
C22 C25 H25A 108.5 . . ?
N2 C25 H25B 108.5 . . ?
C22 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 N2 Co 118.99(15) . . ?
C25 N2 H26A 107.6 . . ?
Co N2 H26A 107.6 . . ?
C25 N2 H26B 107.6 . . ?
Co N2 H26B 107.6 . . ?
H26A N2 H26B 107.0 . . ?
O100 C100 H10A 109.5 . . ?
O100 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O100 C101 H10D 109.5 . . ?
O100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1564134'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Co N8 O6, C N S, 2(H2 O)'
_chemical_formula_sum            'C37 H42 Co N9 O8 S'
_chemical_formula_weight         831.78

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'
S S 0.1246 0.1234 '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                   9.5420(5)
_cell_length_b                   11.3017(6)
_cell_length_c                   19.6620(10)
_cell_angle_alpha                77.892(2)
_cell_angle_beta                 80.607(2)
_cell_angle_gamma                70.374(2)
_cell_volume                     1942.83(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    530
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      29.22

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   SADBAS
_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            59845
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         29.223
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10466
_reflns_number_gt                7641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+4.3561P] 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         10480
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.79664(5) 0.22338(4) 0.65770(2) 0.01772(13) Uani 1 1 d . . . . .
O1 O 0.8541(2) 0.2266(2) 0.74525(12) 0.0198(4) Uani 1 1 d . . . . .
O2 O 0.9359(3) 0.1862(2) 0.86932(12) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.5268(4) 0.2065(3) 0.45934(18) 0.0492(8) Uani 1 1 d . . . . .
O4 O 0.5954(2) 0.2464(2) 0.69682(12) 0.0201(4) Uani 1 1 d . . . . .
O5 O 0.3207(2) 0.3243(2) 0.75101(13) 0.0236(5) Uani 1 1 d . . . . .
O6 O 1.2428(8) 0.2588(10) 0.5243(3) 0.050(3) Uani 0.65(2) 1 d . . P A 1
O6A O 1.3037(19) 0.1980(14) 0.567(2) 0.121(14) Uani 0.35(2) 1 d . . P A 2
N1 N 0.7335(3) 0.4036(3) 0.63229(14) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.7386(3) 0.2234(3) 0.56420(15) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.6110(3) 0.6183(3) 0.89813(15) 0.0227(6) Uani 1 1 d . . . . .
N4 N 0.6236(3) 0.5881(3) 0.96272(15) 0.0218(5) Uani 1 1 d . . . . .
N5 N 0.8561(3) 0.0425(3) 0.68214(15) 0.0199(5) Uani 1 1 d . . . . .
N6 N 1.0106(3) 0.1986(3) 0.62082(16) 0.0238(6) Uani 1 1 d . . . . .
N7 N 0.3192(3) -0.1187(3) 0.81198(16) 0.0238(6) Uani 1 1 d . . . . .
N8 N 0.1855(3) -0.0762(3) 0.83703(16) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.8055(3) 0.3241(3) 0.77728(16) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.8409(3) 0.3055(3) 0.84788(17) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.7826(3) 0.3988(3) 0.88849(17) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.805158 0.383068 0.935490 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6878(4) 0.5192(3) 0.85944(18) 0.0216(6) Uani 1 1 d . . . . .
C5 C 0.6629(4) 0.5438(3) 0.79037(18) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.605373 0.626767 0.770600 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7211(3) 0.4486(3) 0.74833(17) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.9772(4) 0.1596(3) 0.93821(19) 0.0308(8) Uani 1 1 d . . . . .
H7A H 1.024503 0.221198 0.943846 0.046 Uiso 1 1 calc R U . . .
H7B H 1.047822 0.073286 0.946788 0.046 Uiso 1 1 calc R U . . .
H7C H 0.887900 0.165849 0.971676 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6968(4) 0.4820(3) 0.67547(18) 0.0214(6) Uani 1 1 d . . . . .
H8 H 0.649902 0.569242 0.658008 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7041(4) 0.4465(3) 0.55914(18) 0.0286(7) Uani 1 1 d . . . . .
H9A H 0.797950 0.446933 0.529081 0.034 Uiso 1 1 calc R U . . .
H9B H 0.632449 0.533813 0.552755 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6393(4) 0.3543(3) 0.5402(2) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.536597 0.365899 0.563551 0.035 Uiso 1 1 calc R U . . .
H10B H 0.635285 0.368795 0.489056 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6779(5) 0.1216(4) 0.5574(2) 0.0336(8) Uani 1 1 d . . . . .
H11A H 0.579046 0.135120 0.585126 0.040 Uiso 1 1 calc R U . . .
H11B H 0.744986 0.038466 0.578250 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6600(5) 0.1142(4) 0.4834(2) 0.0409(10) Uani 1 1 d . . . . .
H12A H 0.747352 0.128034 0.451941 0.049 Uiso 1 1 calc R U . . .
H12B H 0.657652 0.027938 0.481702 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5440(3) 0.6890(3) 1.00141(18) 0.0219(6) Uani 1 1 d . . . . .
C14 C 0.5458(4) 0.6571(3) 1.07315(19) 0.0246(7) Uani 1 1 d . . . . .
H14 H 0.596584 0.572446 1.093527 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4738(4) 0.7481(4) 1.1155(2) 0.0288(7) Uani 1 1 d . . . . .
H15 H 0.474939 0.725649 1.164795 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4005(4) 0.8711(4) 1.0860(2) 0.0327(8) Uani 1 1 d . . . . .
H16 H 0.352869 0.934104 1.114897 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3964(4) 0.9027(4) 1.0143(2) 0.0342(8) Uani 1 1 d . . . . .
H17 H 0.343894 0.987164 0.994250 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4682(4) 0.8125(3) 0.9713(2) 0.0287(7) Uani 1 1 d . . . . .
H18 H 0.465576 0.834663 0.922039 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5387(3) 0.1568(3) 0.72751(16) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.3853(3) 0.1951(3) 0.75618(16) 0.0184(6) Uani 1 1 d . . . . .
C21 C 0.3119(3) 0.1082(3) 0.78547(16) 0.0187(6) Uani 1 1 d . . . . .
H21 H 0.210201 0.136006 0.804088 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3895(4) -0.0235(3) 0.78770(18) 0.0217(6) Uani 1 1 d . . . . .
C23 C 0.5388(4) -0.0643(3) 0.76422(19) 0.0232(6) Uani 1 1 d . . . . .
H23 H 0.590326 -0.152970 0.767433 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6164(3) 0.0244(3) 0.73532(17) 0.0203(6) Uani 1 1 d . . . . .
C25 C 0.1835(4) 0.3687(3) 0.7937(2) 0.0300(8) Uani 1 1 d . . . . .
H25A H 0.103703 0.349851 0.776564 0.045 Uiso 1 1 calc R U . . .
H25B H 0.157406 0.460846 0.791626 0.045 Uiso 1 1 calc R U . . .
H25C H 0.195288 0.325672 0.842153 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7737(4) -0.0248(3) 0.71359(18) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.819597 -0.114434 0.723472 0.026 Uiso 1 1 calc R U . . .
C27 C 1.0141(4) -0.0197(3) 0.6600(2) 0.0301(8) Uani 1 1 d . . . . .
H27A H 1.024768 -0.041314 0.612746 0.036 Uiso 1 1 calc R U . . .
H27B H 1.054712 -0.099167 0.692934 0.036 Uiso 1 1 calc R U . . .
C28 C 1.0961(4) 0.0724(3) 0.6594(2) 0.0292(7) Uani 1 1 d . . . . .
H28A H 1.198538 0.042488 0.635863 0.035 Uiso 1 1 calc R U . . .
H28B H 1.103442 0.079977 0.707866 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0720(4) 0.3004(4) 0.6246(2) 0.0355(9) Uani 1 1 d . . . . .
H29A H 1.071417 0.304765 0.674425 0.043 Uiso 1 1 calc R U . . .
H29B H 1.005078 0.382809 0.602918 0.043 Uiso 1 1 calc R U . . .
C30 C 1.2286(6) 0.2842(5) 0.5895(3) 0.0555(14) Uani 1 1 d . . . . .
C31 C 0.1134(4) -0.1707(3) 0.86352(18) 0.0225(6) Uani 1 1 d . . . . .
C32 C -0.0414(4) -0.1262(3) 0.8671(2) 0.0302(8) Uani 1 1 d . . . . .
H32 H -0.092137 -0.038796 0.851907 0.036 Uiso 1 1 calc R U . . .
C33 C -0.1221(4) -0.2121(4) 0.8935(2) 0.0357(9) Uani 1 1 d . . . . .
H33 H -0.227891 -0.183766 0.894273 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0482(4) -0.3373(4) 0.9184(2) 0.0317(8) Uani 1 1 d . . . . .
H34 H -0.103292 -0.395044 0.936689 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1067(4) -0.3798(3) 0.9168(2) 0.0322(8) Uani 1 1 d . . . . .
H35 H 0.156733 -0.466008 0.934930 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1887(4) -0.2969(3) 0.8889(2) 0.0285(7) Uani 1 1 d . . . . .
H36 H 0.294741 -0.326018 0.887159 0.034 Uiso 1 1 calc R U . . .
S12 S 1.0404(2) 0.35484(17) 0.34339(10) 0.0791(5) Uani 1 1 d . . . . .
N100 N 1.0160(5) 0.1780(5) 0.4675(2) 0.0562(11) Uani 1 1 d . . . . .
C100 C 1.0259(5) 0.2571(5) 0.4174(2) 0.0431(10) Uani 1 1 d . . . . .
H2 H 0.835(6) 0.215(5) 0.530(3) 0.042(13) Uiso 1 1 d . . . . .
H6 H 1.032(5) 0.187(4) 0.574(3) 0.038(12) Uiso 1 1 d . . . . .
O100 O 0.6207(4) 0.2432(3) 0.31657(18) 0.0441(7) Uani 1 1 d . . . . .
O200 O 0.6613(5) 0.4545(3) 0.34766(19) 0.0479(8) Uani 1 1 d . . . . .
H10C H 0.641(7) 0.232(5) 0.273(3) 0.057 Uiso 1 1 d . U . . .
H10D H 0.650(6) 0.316(6) 0.315(3) 0.057 Uiso 1 1 d . U . . .
H20A H 0.646(7) 0.512(6) 0.326(3) 0.057 Uiso 1 1 d . U . . .
H20B H 0.757(7) 0.426(6) 0.354(3) 0.057 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
Co N1 1.899(3) . ?
Co O1 1.901(2) . ?
Co O4 1.901(2) . ?
Co N5 1.905(3) . ?
Co N6 1.997(3) . ?
Co N2 2.004(3) . ?
O1 C1 1.296(4) . ?
O2 C2 1.372(3) . ?
O2 C7 1.415(4) . ?
O3 C12 1.424(5) . ?
O4 C19 1.300(4) . ?
O5 C20 1.369(3) . ?
O5 C25 1.431(4) . ?
O6 C30 1.348(7) . ?
O6A C30 1.129(15) . ?
N1 C8 1.280(4) . ?
N1 C9 1.459(4) . ?
N2 C11 1.489(5) . ?
N2 C10 1.490(5) . ?
N2 H2 1.04(5) . ?
N3 N4 1.259(4) . ?
N3 C4 1.412(4) . ?
N4 C13 1.432(4) . ?
N5 C26 1.275(4) . ?
N5 C27 1.470(4) . ?
N6 C29 1.475(5) . ?
N6 C28 1.498(5) . ?
N6 H6 0.94(5) . ?
N7 N8 1.258(4) . ?
N7 C22 1.414(4) . ?
N8 C31 1.424(4) . ?
C1 C6 1.415(4) . ?
C1 C2 1.438(4) . ?
C2 C3 1.368(4) . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C5 C6 1.404(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.439(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.382(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.417(4) . ?
C19 C20 1.433(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.418(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C23 C24 1.414(4) . ?
C23 H23 0.9500 . ?
C24 C26 1.440(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.495(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.508(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.387(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.401(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
S12 C100 1.649(5) . ?
N100 C100 1.199(7) . ?
O100 H10C 0.86(6) . ?
O100 H10D 0.95(6) . ?
O200 H20A 0.68(6) . ?
O200 H20B 0.88(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
N1 Co O1 93.69(11) . . ?
N1 Co O4 84.92(11) . . ?
O1 Co O4 91.06(10) . . ?
N1 Co N5 178.60(12) . . ?
O1 Co N5 87.42(11) . . ?
O4 Co N5 94.22(10) . . ?
N1 Co N6 95.45(12) . . ?
O1 Co N6 86.42(11) . . ?
O4 Co N6 177.47(12) . . ?
N5 Co N6 85.45(12) . . ?
N1 Co N2 85.24(12) . . ?
O1 Co N2 178.51(11) . . ?
O4 Co N2 89.90(11) . . ?
N5 Co N2 93.66(12) . . ?
N6 Co N2 92.63(12) . . ?
C1 O1 Co 124.5(2) . . ?
C2 O2 C7 117.0(3) . . ?
C19 O4 Co 126.17(19) . . ?
C20 O5 C25 117.1(3) . . ?
C8 N1 C9 121.3(3) . . ?
C8 N1 Co 124.8(2) . . ?
C9 N1 Co 113.0(2) . . ?
C11 N2 C10 113.2(3) . . ?
C11 N2 Co 118.2(2) . . ?
C10 N2 Co 107.0(2) . . ?
C11 N2 H2 107(3) . . ?
C10 N2 H2 104(3) . . ?
Co N2 H2 106(3) . . ?
N4 N3 C4 114.3(3) . . ?
N3 N4 C13 113.8(3) . . ?
C26 N5 C27 119.9(3) . . ?
C26 N5 Co 126.8(2) . . ?
C27 N5 Co 113.3(2) . . ?
C29 N6 C28 112.0(3) . . ?
C29 N6 Co 116.9(2) . . ?
C28 N6 Co 105.3(2) . . ?
C29 N6 H6 105(3) . . ?
C28 N6 H6 103(3) . . ?
Co N6 H6 114(3) . . ?
N8 N7 C22 113.6(3) . . ?
N7 N8 C31 114.6(3) . . ?
O1 C1 C6 125.4(3) . . ?
O1 C1 C2 117.7(3) . . ?
C6 C1 C2 116.9(3) . . ?
C3 C2 O2 124.7(3) . . ?
C3 C2 C1 122.1(3) . . ?
O2 C2 C1 113.2(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 N3 116.0(3) . . ?
C5 C4 C3 120.1(3) . . ?
N3 C4 C3 123.9(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C8 118.4(3) . . ?
C1 C6 C8 121.5(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 125.2(3) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
N1 C9 C10 106.9(3) . . ?
N1 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
N1 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N2 C10 C9 107.1(3) . . ?
N2 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C12 115.4(3) . . ?
N2 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O3 C12 C11 111.7(3) . . ?
O3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 N4 115.6(3) . . ?
C18 C13 N4 124.3(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
O4 C19 C24 125.3(3) . . ?
O4 C19 C20 117.3(3) . . ?
C24 C19 C20 117.4(3) . . ?
O5 C20 C21 124.0(3) . . ?
O5 C20 C19 114.1(3) . . ?
C21 C20 C19 121.9(3) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 N7 116.7(3) . . ?
C23 C22 C21 120.5(3) . . ?
N7 C22 C21 122.9(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 C26 117.8(3) . . ?
C19 C24 C26 122.2(3) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C24 125.1(3) . . ?
N5 C26 H26 117.5 . . ?
C24 C26 H26 117.5 . . ?
N5 C27 C28 107.0(3) . . ?
N5 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N5 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 N6 107.7(3) . . ?
C27 C28 H28A 110.2 . . ?
N6 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
N6 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N6 C29 C30 114.9(3) . . ?
N6 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N6 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
O6A C30 C29 125.7(7) . . ?
O6 C30 C29 111.7(5) . . ?
C32 C31 C36 121.1(3) . . ?
C32 C31 N8 115.1(3) . . ?
C36 C31 N8 123.7(3) . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C31 C36 C35 119.0(3) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N100 C100 S12 174.0(4) . . ?
H10C O100 H10D 102(5) . . ?
H20A O200 H20B 110(6) . . ?

_refine_diff_density_max         1.917
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.113

