# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1863132'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 Co4 N16 O8'
_chemical_formula_sum            'C44 H60 Co4 N16 O8'
_chemical_formula_weight         1176.80
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.2276(7)
_cell_length_b                   32.2276(7)
_cell_length_c                   13.8386(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12447.4(6)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4869
_reflns_number_total             5670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+39.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(N4B)=Sof(N5B)=1-FVAR(1)
 Sof(N4A)=Sof(N5A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.78584(2) 0.64168(2) 0.74544(3) 0.03403(13) Uani 1 1 d . . . . .
Co2 Co 0.80627(2) 0.57716(2) 0.59120(3) 0.04259(14) Uani 1 1 d . . . . .
O3 O 0.79139(7) 0.70783(7) 0.74645(17) 0.0435(5) Uani 1 1 d . . . . .
O1 O 0.79521(8) 0.58366(7) 0.72960(15) 0.0402(4) Uani 1 1 d . . . . .
O2 O 0.79580(9) 0.50960(8) 0.65593(18) 0.0532(6) Uani 1 1 d . . . . .
O4 O 0.81789(11) 0.77962(10) 0.8651(2) 0.0727(8) Uani 1 1 d . . . . .
N2 N 0.70818(9) 0.61184(9) 0.7427(2) 0.0425(6) Uani 1 1 d . . . . .
N6 N 0.86499(9) 0.68883(8) 0.74509(18) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.77019(9) 0.62085(9) 0.89681(18) 0.0423(5) Uani 1 1 d . . . . .
N7 N 0.89047(10) 0.68454(10) 0.8055(2) 0.0499(6) Uani 1 1 d . . . . .
C1 C 0.79091(9) 0.54960(10) 0.7914(2) 0.0384(6) Uani 1 1 d . . . . .
C16 C 0.75749(12) 0.71783(10) 0.7761(2) 0.0442(7) Uani 1 1 d . . . . .
C6 C 0.78838(10) 0.55351(11) 0.8911(2) 0.0415(6) Uani 1 1 d . . . . .
C2 C 0.78946(11) 0.50840(11) 0.7544(3) 0.0440(7) Uani 1 1 d . . . . .
C3 C 0.78199(12) 0.47085(12) 0.8141(3) 0.0531(8) Uani 1 1 d . . . . .
H3 H 0.7811 0.4438 0.7883 0.064 Uiso 1 1 calc R . . . .
N3 N 0.75228(14) 0.54578(14) 0.5002(3) 0.0797(11) Uani 1 1 d . . . . .
C11 C 0.70989(11) 0.68967(11) 0.7518(2) 0.0432(7) Uani 1 1 d . . . . .
C5 C 0.77997(11) 0.51508(12) 0.9494(3) 0.0490(7) Uani 1 1 d . . . . .
H5 H 0.7771 0.5174 1.0158 0.059 Uiso 1 1 calc R . . . .
C15 C 0.77072(15) 0.75630(12) 0.8400(3) 0.0550(8) Uani 1 1 d . . . . .
C12 C 0.67661(13) 0.70187(13) 0.7860(2) 0.0523(8) Uani 1 1 d . . . . .
H12 H 0.6446 0.6829 0.7689 0.063 Uiso 1 1 calc R . . . .
C7 C 0.79758(12) 0.59950(12) 0.9372(2) 0.0468(7) Uani 1 1 d . . . . .
H7A H 0.7903 0.5937 1.0055 0.056 Uiso 1 1 calc R . . . .
H7B H 0.8315 0.6227 0.9313 0.056 Uiso 1 1 calc R . . . .
C10 C 0.69416(11) 0.64468(11) 0.6957(2) 0.0451(7) Uani 1 1 d . . . . .
H10A H 0.6596 0.6281 0.6886 0.054 Uiso 1 1 calc R . . . .
H10B H 0.7082 0.6528 0.6316 0.054 Uiso 1 1 calc R . . . .
C9 C 0.68982(12) 0.60130(13) 0.8432(3) 0.0536(8) Uani 1 1 d . . . . .
H9A H 0.6565 0.5761 0.8428 0.064 Uiso 1 1 calc R . . . .
H9B H 0.6915 0.6297 0.8714 0.064 Uiso 1 1 calc R . . . .
N8 N 0.91435(14) 0.68053(17) 0.8613(3) 0.0791(11) Uani 1 1 d . . . . .
C4 C 0.77580(12) 0.47359(13) 0.9121(3) 0.0558(9) Uani 1 1 d . . . . .
C19 C 0.68724(12) 0.56696(12) 0.6865(3) 0.0595(9) Uani 1 1 d . . . . .
H19A H 0.6951 0.5450 0.7167 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.7000 0.5737 0.6220 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.6531 0.5530 0.6840 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.68970(17) 0.74087(15) 0.8439(3) 0.0626(11) Uani 1 1 d . . . . .
C8 C 0.71854(12) 0.58595(13) 0.9034(3) 0.0525(8) Uani 1 1 d . . . . .
H8A H 0.7084 0.5828 0.9703 0.063 Uiso 1 1 calc R . . . .
H8B H 0.7126 0.5549 0.8815 0.063 Uiso 1 1 calc R . . . .
C14 C 0.73684(19) 0.76777(15) 0.8720(3) 0.0670(11) Uani 1 1 d . . . . .
H14 H 0.7461 0.7939 0.9129 0.080 Uiso 1 1 calc R . . . .
C22 C 0.79032(16) 0.46731(13) 0.6083(3) 0.0655(10) Uani 1 1 d . . . . .
H22A H 0.8163 0.4624 0.6263 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.7905 0.4714 0.5396 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.7605 0.4400 0.6274 0.098 Uiso 1 1 calc GR . . . .
C18 C 0.6538(2) 0.7544(2) 0.8792(3) 0.0903(17) Uani 1 1 d . . . . .
H18A H 0.6234 0.7344 0.8486 0.135 Uiso 1 1 calc GR . . . .
H18B H 0.6648 0.7873 0.8635 0.135 Uiso 1 1 calc GR . . . .
H18C H 0.6502 0.7502 0.9480 0.135 Uiso 1 1 calc GR . . . .
C20 C 0.78288(16) 0.66390(14) 0.9556(3) 0.0620(10) Uani 1 1 d . . . . .
H20A H 0.7621 0.6762 0.9390 0.093 Uiso 1 1 calc GR . . . .
H20B H 0.8155 0.6879 0.9430 0.093 Uiso 1 1 calc GR . . . .
H20C H 0.7792 0.6556 1.0229 0.093 Uiso 1 1 calc GR . . . .
C21 C 0.7652(2) 0.43224(18) 0.9789(4) 0.0863(15) Uani 1 1 d . . . . .
H21A H 0.7505 0.4029 0.9428 0.129 Uiso 1 1 calc GR . . . .
H21B H 0.7439 0.4305 1.0292 0.129 Uiso 1 1 calc GR . . . .
H21C H 0.7946 0.4372 1.0070 0.129 Uiso 1 1 calc GR . . . .
C17 C 0.8313(3) 0.8061(3) 0.9540(5) 0.130(3) Uani 1 1 d . . . . .
H17A H 0.8269 0.8334 0.9481 0.195 Uiso 1 1 calc GR . . . .
H17B H 0.8643 0.8168 0.9678 0.195 Uiso 1 1 calc GR . . . .
H17C H 0.8116 0.7859 1.0055 0.195 Uiso 1 1 calc GR . . . .
N4A N 0.7283(3) 0.5098(3) 0.4682(6) 0.107(3) Uani 0.734(12) 1 d . . P A 1
N4B N 0.7073(10) 0.5191(8) 0.5012(16) 0.104(7) Uiso 0.266(12) 1 d . . P A 2
N5A N 0.7038(4) 0.4673(4) 0.4301(8) 0.166(5) Uani 0.734(12) 1 d . . P A 1
N5B N 0.6650(12) 0.4872(12) 0.494(2) 0.163(13) Uiso 0.266(12) 1 d . . P A 2


_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 O3 2.048(2) . ?
Co1 O1 2.0493(19) . ?
Co1 N2 2.187(2) . ?
Co1 N6 2.223(3) . ?
Co1 N6 2.226(2) 13_666 ?
Co1 N1 2.180(2) . ?
Co2 O3 1.978(2) 13_666 ?
Co2 O1 1.978(2) . ?
Co2 O2 2.219(2) . ?
Co2 N6 2.248(2) 13_666 ?
Co2 N3 1.969(4) . ?
O3 Co2 1.978(2) 13_666 ?
O3 C16 1.349(4) . ?
O1 C1 1.343(3) . ?
O2 C2 1.376(4) . ?
O2 C22 1.443(4) . ?
O4 C15 1.362(5) . ?
O4 C17 1.436(6) . ?
N2 C10 1.492(4) . ?
N2 C9 1.483(4) . ?
N2 C19 1.476(4) . ?
N6 Co1 2.226(2) 13_666 ?
N6 Co2 2.248(2) 13_666 ?
N6 N7 1.227(4) . ?
N1 C7 1.474(4) . ?
N1 C8 1.474(4) . ?
N1 C20 1.478(4) . ?
N7 N8 1.142(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.402(4) . ?
C16 C11 1.378(5) . ?
C16 C15 1.404(5) . ?
C6 C5 1.387(4) . ?
C6 C7 1.500(5) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
N3 N4A 1.113(8) . ?
N3 N4B 1.26(3) . ?
C11 C12 1.397(4) . ?
C11 C10 1.492(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(5) . ?
C15 C14 1.389(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.501(5) . ?
C4 C21 1.514(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C13 C14 1.376(7) . ?
C13 C18 1.509(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 H14 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N4A N5A 1.305(11) . ?
N4B N5B 1.24(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 166.97(8) . . ?
O3 Co1 N2 86.73(9) . . ?
O3 Co1 N6 93.73(9) . 13_666 ?
O3 Co1 N6 79.35(9) . . ?
O3 Co1 N1 101.55(9) . . ?
O1 Co1 N2 104.79(9) . . ?
O1 Co1 N6 78.32(8) . 13_666 ?
O1 Co1 N6 88.93(9) . . ?
O1 Co1 N1 86.49(9) . . ?
N2 Co1 N6 166.03(9) . . ?
N2 Co1 N6 100.94(10) . 13_666 ?
N6 Co1 N6 78.97(10) . 13_666 ?
N1 Co1 N2 80.99(10) . . ?
N1 Co1 N6 102.85(10) . . ?
N1 Co1 N6 164.69(9) . 13_666 ?
O3 Co2 O1 97.87(9) 13_666 . ?
O3 Co2 O2 110.16(9) 13_666 . ?
O3 Co2 N6 80.21(9) 13_666 13_666 ?
O1 Co2 O2 76.47(8) . . ?
O1 Co2 N6 79.23(8) . 13_666 ?
O2 Co2 N6 154.63(9) . 13_666 ?
N3 Co2 O3 137.91(16) . 13_666 ?
N3 Co2 O1 120.93(15) . . ?
N3 Co2 O2 95.30(14) . . ?
N3 Co2 N6 90.94(14) . 13_666 ?
Co2 O3 Co1 107.36(10) 13_666 . ?
C16 O3 Co1 126.24(18) . . ?
C16 O3 Co2 123.17(18) . 13_666 ?
Co2 O1 Co1 108.46(9) . . ?
C1 O1 Co1 132.50(18) . . ?
C1 O1 Co2 118.72(18) . . ?
C2 O2 Co2 112.02(17) . . ?
C2 O2 C22 118.7(3) . . ?
C22 O2 Co2 129.0(2) . . ?
C15 O4 C17 117.9(4) . . ?
C10 N2 Co1 112.42(18) . . ?
C9 N2 Co1 108.8(2) . . ?
C9 N2 C10 110.1(2) . . ?
C19 N2 Co1 107.57(19) . . ?
C19 N2 C10 108.2(3) . . ?
C19 N2 C9 109.6(3) . . ?
Co1 N6 Co1 101.03(10) . 13_666 ?
Co1 N6 Co2 93.04(9) . 13_666 ?
Co1 N6 Co2 93.84(9) 13_666 13_666 ?
N7 N6 Co1 121.2(2) . 13_666 ?
N7 N6 Co1 121.7(2) . . ?
N7 N6 Co2 119.5(2) . 13_666 ?
C7 N1 Co1 114.05(18) . . ?
C7 N1 C20 106.3(3) . . ?
C8 N1 Co1 107.1(2) . . ?
C8 N1 C7 109.4(2) . . ?
C8 N1 C20 111.0(3) . . ?
C20 N1 Co1 109.1(2) . . ?
N8 N7 N6 179.6(4) . . ?
O1 C1 C6 123.0(3) . . ?
O1 C1 C2 118.9(3) . . ?
C6 C1 C2 118.2(3) . . ?
O3 C16 C11 122.4(3) . . ?
O3 C16 C15 118.6(3) . . ?
C11 C16 C15 118.8(3) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 119.3(3) . . ?
O2 C2 C1 113.6(3) . . ?
O2 C2 C3 125.1(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
N4A N3 Co2 139.9(5) . . ?
N4B N3 Co2 139.6(11) . . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 C10 119.5(3) . . ?
C12 C11 C10 120.9(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
O4 C15 C16 114.2(3) . . ?
O4 C15 C14 125.5(4) . . ?
C14 C15 C16 120.3(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
N1 C7 C6 115.6(3) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N2 C10 C11 112.7(3) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C8 110.8(3) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C3 C4 C21 121.3(4) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C21 119.8(4) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C18 121.8(5) . . ?
C14 C13 C18 119.4(4) . . ?
N1 C8 C9 111.2(3) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 N4A N5A 174.5(11) . . ?
N5B N4B N3 168(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.736 592.9 168.4 ?
2 0.333 0.667 -0.282 592.9 168.4 ?
3 0.667 0.333 -0.615 592.9 168.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1863134'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H68 Co4 N8 O10 Se2'
_chemical_formula_weight         1334.76

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'
Se Se -0.0929 2.2259 '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                   10.8554(6)
_cell_length_b                   19.3089(10)
_cell_length_c                   13.0765(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.839(3)
_cell_angle_gamma                90
_cell_volume                     2740.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.622
_cell_measurement_theta_max      25.113

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             2075
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  0.300
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66748
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_full        25.113
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4865
_reflns_number_gt                3686
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2014/7, PLATON, WINGX (Ferrugia, 2012)'
_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)+(0.1000P)²+0.3687P] 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         4865
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.36864(5) 0.53560(3) 0.46723(4) 0.02711(18) Uani 1 1 d . . . . .
Co2 Co 0.37874(5) 0.39000(3) 0.58445(4) 0.0335(2) Uani 1 1 d . . . . .
O1 O 0.3051(3) 0.43376(13) 0.4625(2) 0.0338(7) Uani 1 1 d . . . . .
O5 O 0.4597(2) 0.49035(14) 0.5966(2) 0.0319(6) Uani 1 1 d . . . . .
O3 O 0.4565(2) 0.63088(13) 0.4660(2) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.2613(3) 0.30543(14) 0.5124(3) 0.0467(8) Uani 1 1 d . . . . .
O4 O 0.5230(3) 0.72281(16) 0.3295(3) 0.0464(8) Uani 1 1 d . . . . .
N2 N 0.2192(3) 0.58829(16) 0.5500(3) 0.0330(8) Uani 1 1 d . . . . .
N1 N 0.2346(3) 0.55007(17) 0.3385(3) 0.0342(8) Uani 1 1 d . . . . .
N3 N 0.2751(4) 0.38774(19) 0.7093(3) 0.0462(10) Uani 1 1 d . . . . .
C16 C 0.4008(3) 0.6931(2) 0.4682(3) 0.0316(10) Uani 1 1 d . . . . .
C1 C 0.2359(4) 0.3964(2) 0.3971(3) 0.0323(10) Uani 1 1 d . . . . .
C11 C 0.3071(4) 0.7067(2) 0.5348(3) 0.0336(10) Uani 1 1 d . . . . .
C2 C 0.2067(4) 0.3279(2) 0.4230(3) 0.0359(10) Uani 1 1 d . . . . .
C6 C 0.1915(4) 0.4221(2) 0.3049(4) 0.0352(10) Uani 1 1 d . . . . .
C15 C 0.4328(4) 0.7435(2) 0.3950(3) 0.0348(10) Uani 1 1 d . . . . .
C10 C 0.2641(4) 0.6508(2) 0.6047(3) 0.0403(11) Uani 1 1 d . . . . .
H10A H 0.3315 0.6377 0.6502 0.048 Uiso 1 1 calc R U . . .
H10B H 0.1982 0.6688 0.6465 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3732(4) 0.8071(2) 0.3933(4) 0.0408(11) Uani 1 1 d . . . . .
H14 H 0.3957 0.8403 0.3455 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1142(4) 0.5560(2) 0.3883(4) 0.0443(12) Uani 1 1 d . . . . .
H8A H 0.0897 0.5110 0.4140 0.053 Uiso 1 1 calc R U . . .
H8B H 0.0527 0.5709 0.3385 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2483(4) 0.7708(2) 0.5311(3) 0.0406(11) Uani 1 1 d . . . . .
H12 H 0.1852 0.7798 0.5766 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1297(4) 0.2887(2) 0.3615(4) 0.0436(11) Uani 1 1 d . . . . .
H3 H 0.1104 0.2437 0.3810 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2810(4) 0.8217(2) 0.4616(4) 0.0426(11) Uani 1 1 d . . . . .
C9 C 0.1197(4) 0.6070(2) 0.4753(4) 0.0412(11) Uani 1 1 d . . . . .
H9A H 0.1348 0.6531 0.4487 0.049 Uiso 1 1 calc R U . . .
H9B H 0.0411 0.6076 0.5097 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2049(5) 0.3980(2) 0.7725(4) 0.0417(11) Uani 1 1 d . . . . .
C5 C 0.1144(4) 0.3806(2) 0.2447(4) 0.0456(12) Uani 1 1 d . . . . .
H5 H 0.0841 0.3984 0.1832 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1706(4) 0.5402(2) 0.6270(4) 0.0453(12) Uani 1 1 d . . . . .
H19A H 0.2336 0.5304 0.6772 0.068 Uiso 1 1 calc R U . . .
H19B H 0.1455 0.4979 0.5942 0.068 Uiso 1 1 calc R U . . .
H19C H 0.1011 0.5609 0.6597 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2322(5) 0.4914(2) 0.2652(3) 0.0435(11) Uani 1 1 d . . . . .
H7A H 0.3143 0.4861 0.2381 0.052 Uiso 1 1 calc R U . . .
H7B H 0.1781 0.5039 0.2085 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0810(4) 0.3147(2) 0.2720(4) 0.0460(12) Uani 1 1 d . . . . .
C20 C 0.2609(5) 0.6124(2) 0.2775(4) 0.0510(13) Uani 1 1 d . . . . .
H20A H 0.2008 0.6165 0.2232 0.077 Uiso 1 1 calc R U . . .
H20B H 0.3416 0.6086 0.2490 0.077 Uiso 1 1 calc R U . . .
H20C H 0.2573 0.6526 0.3205 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2155(5) 0.8909(2) 0.4588(5) 0.0637(16) Uani 1 1 d . . . . .
H18A H 0.2580 0.9229 0.5030 0.096 Uiso 1 1 calc R U . . .
H18B H 0.1324 0.8851 0.4816 0.096 Uiso 1 1 calc R U . . .
H18C H 0.2145 0.9084 0.3902 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5474(6) 0.7656(3) 0.2448(4) 0.0698(17) Uani 1 1 d . . . . .
H17A H 0.4764 0.7668 0.2002 0.105 Uiso 1 1 calc R U . . .
H17B H 0.6165 0.7475 0.2084 0.105 Uiso 1 1 calc R U . . .
H17C H 0.5658 0.8116 0.2682 0.105 Uiso 1 1 calc R U . . .
N4 N 0.4635(6) 0.5236(4) 0.8254(5) 0.098(2) Uani 1 1 d . . . . .
C22 C 0.2449(7) 0.2354(3) 0.5403(5) 0.087(2) Uani 1 1 d . . . . .
H22A H 0.1598 0.2230 0.5316 0.131 Uiso 1 1 calc R U . . .
H22B H 0.2693 0.2292 0.6106 0.131 Uiso 1 1 calc R U . . .
H22C H 0.2945 0.2065 0.4977 0.131 Uiso 1 1 calc R U . . .
C51 C 0.4563(7) 0.4732(5) 0.8741(8) 0.098(3) Uani 1 1 d . . . . .
C52 C 0.4459(11) 0.4097(5) 0.9347(8) 0.154(4) Uani 1 1 d . . . . .
H52A H 0.5238 0.3861 0.9363 0.232 Uiso 1 1 calc R U . . .
H52B H 0.3845 0.3801 0.9044 0.232 Uiso 1 1 calc R U . . .
H52C H 0.4227 0.4212 1.0032 0.232 Uiso 1 1 calc R U . . .
Se1 Se 0.09916(5) 0.41700(3) 0.87150(5) 0.0594(2) Uani 1 1 d . . . . .
C21 C -0.0060(6) 0.2704(3) 0.2075(5) 0.0700(17) Uani 1 1 d . . . . .
H21A H 0.0193 0.2228 0.2115 0.105 Uiso 1 1 calc R U . . .
H21B H -0.0039 0.2855 0.1376 0.105 Uiso 1 1 calc R U . . .
H21C H -0.0882 0.2748 0.2326 0.105 Uiso 1 1 calc R U . . .
H100 H 0.457(3) 0.5122(16) 0.669(3) 0.006(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.072(3) . ?
Co1 O1 2.085(3) . ?
Co1 O5 2.113(3) 3_666 ?
Co1 O5 2.134(3) . ?
Co1 N2 2.211(3) . ?
Co1 N1 2.226(3) . ?
Co2 O3 1.957(3) 3_666 ?
Co2 O1 1.964(3) . ?
Co2 N3 1.997(4) . ?
Co2 O5 2.133(3) . ?
Co2 O2 2.268(3) . ?
O1 C1 1.341(5) . ?
O5 Co1 2.113(3) 3_666 ?
O5 H100 1.03(3) . ?
O3 C16 1.346(5) . ?
O3 Co2 1.957(3) 3_666 ?
O2 C2 1.373(5) . ?
O2 C22 1.413(6) . ?
O4 C15 1.370(5) . ?
O4 C17 1.409(6) . ?
N2 C19 1.473(5) . ?
N2 C10 1.481(5) . ?
N2 C9 1.490(6) . ?
N1 C8 1.472(6) . ?
N1 C20 1.474(5) . ?
N1 C7 1.484(5) . ?
N3 C50 1.149(6) . ?
C16 C11 1.374(6) . ?
C16 C15 1.411(6) . ?
C1 C6 1.383(6) . ?
C1 C2 1.402(6) . ?
C11 C12 1.393(6) . ?
C11 C10 1.495(6) . ?
C2 C3 1.378(6) . ?
C6 C5 1.394(6) . ?
C6 C7 1.505(6) . ?
C15 C14 1.388(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.381(7) . ?
C14 H14 0.9300 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C13 C18 1.514(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C50 Se1 1.782(5) . ?
C5 C4 1.372(6) . ?
C5 H5 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C21 1.521(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N4 C51 1.166(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C51 C52 1.466(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
O3 Co1 O1 171.63(11) . . ?
O3 Co1 O5 78.40(11) . 3_666 ?
O1 Co1 O5 93.33(11) . 3_666 ?
O3 Co1 O5 99.32(11) . . ?
O1 Co1 O5 77.68(11) . . ?
O5 Co1 O5 79.36(12) 3_666 . ?
O3 Co1 N2 86.36(11) . . ?
O1 Co1 N2 101.74(12) . . ?
O5 Co1 N2 163.73(11) 3_666 . ?
O5 Co1 N2 97.75(12) . . ?
O3 Co1 N1 100.27(12) . . ?
O1 Co1 N1 83.31(11) . . ?
O5 Co1 N1 107.55(13) 3_666 . ?
O5 Co1 N1 160.18(11) . . ?
N2 Co1 N1 80.56(13) . . ?
O3 Co2 O1 100.27(12) 3_666 . ?
O3 Co2 N3 143.08(15) 3_666 . ?
O1 Co2 N3 116.47(15) . . ?
O3 Co2 O5 80.48(11) 3_666 . ?
O1 Co2 O5 80.34(11) . . ?
N3 Co2 O5 101.25(14) . . ?
O3 Co2 O2 102.87(12) 3_666 . ?
O1 Co2 O2 75.68(11) . . ?
N3 Co2 O2 90.24(15) . . ?
O5 Co2 O2 156.01(11) . . ?
C1 O1 Co2 120.3(2) . . ?
C1 O1 Co1 135.1(3) . . ?
Co2 O1 Co1 104.54(12) . . ?
Co1 O5 Co2 96.88(12) 3_666 . ?
Co1 O5 Co1 100.64(12) 3_666 . ?
Co2 O5 Co1 97.31(11) . . ?
Co1 O5 H100 119.8(18) 3_666 . ?
Co2 O5 H100 114.8(18) . . ?
Co1 O5 H100 122.4(18) . . ?
C16 O3 Co2 127.2(2) . 3_666 ?
C16 O3 Co1 125.9(2) . . ?
Co2 O3 Co1 104.05(12) 3_666 . ?
C2 O2 C22 117.9(4) . . ?
C2 O2 Co2 111.0(2) . . ?
C22 O2 Co2 130.8(3) . . ?
C15 O4 C17 117.7(4) . . ?
C19 N2 C10 107.6(4) . . ?
C19 N2 C9 109.7(3) . . ?
C10 N2 C9 110.4(3) . . ?
C19 N2 Co1 108.5(2) . . ?
C10 N2 Co1 111.9(3) . . ?
C9 N2 Co1 108.7(3) . . ?
C8 N1 C20 110.9(4) . . ?
C8 N1 C7 109.7(3) . . ?
C20 N1 C7 105.9(4) . . ?
C8 N1 Co1 104.5(3) . . ?
C20 N1 Co1 112.5(3) . . ?
C7 N1 Co1 113.4(3) . . ?
C50 N3 Co2 166.2(4) . . ?
O3 C16 C11 121.5(4) . . ?
O3 C16 C15 119.0(4) . . ?
C11 C16 C15 119.3(4) . . ?
O1 C1 C6 123.2(4) . . ?
O1 C1 C2 118.6(4) . . ?
C6 C1 C2 118.2(4) . . ?
C16 C11 C12 119.4(4) . . ?
C16 C11 C10 119.3(4) . . ?
C12 C11 C10 121.1(4) . . ?
O2 C2 C3 125.0(4) . . ?
O2 C2 C1 114.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 C7 121.3(4) . . ?
C5 C6 C7 119.5(4) . . ?
O4 C15 C14 125.7(4) . . ?
O4 C15 C16 114.2(4) . . ?
C14 C15 C16 120.1(4) . . ?
N2 C10 C11 113.3(4) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N1 C8 C9 111.1(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C18 120.6(4) . . ?
C12 C13 C18 121.0(5) . . ?
N2 C9 C8 110.9(3) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C50 Se1 177.8(4) . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C7 C6 117.3(4) . . ?
N1 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
N1 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C21 119.7(5) . . ?
C5 C4 C21 122.8(5) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C51 C52 179.3(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.085

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1863133'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-10-30 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            'C54 H74 Co4 N10 O10 S2'
_chemical_formula_weight         1323.07

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'

_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                   10.494(3)
_cell_length_b                   13.481(3)
_cell_length_c                   22.380(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.166(10)
_cell_angle_gamma                90
_cell_volume                     3116.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      24.920

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1376.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.651
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61521
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         2.388
_diffrn_reflns_theta_max         24.920
_diffrn_reflns_theta_full        24.920
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5428
_reflns_number_gt                4203
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2014/7, PLATON, WINGX (Ferrugia, 2012)'
_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)+(0.1000P)²+0.6122P] 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         5428
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.61241(4) 0.46734(3) 0.46453(2) 0.02601(16) Uani 1 1 d . . . . .
Co2 Co 0.32086(4) 0.40539(4) 0.41371(2) 0.03195(17) Uani 1 1 d . . . . .
O5 O 0.4282(2) 0.53336(18) 0.44633(11) 0.0292(5) Uani 1 1 d . . . . .
O3 O 0.7089(2) 0.59501(16) 0.50187(10) 0.0330(6) Uani 1 1 d . . . . .
O1 O 0.4973(2) 0.34842(16) 0.43034(10) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.8146(3) 0.72992(19) 0.57829(11) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.3598(2) 0.29177(19) 0.32697(11) 0.0445(7) Uani 1 1 d . . . . .
N1 N 0.7767(3) 0.3614(2) 0.47764(13) 0.0343(7) Uani 1 1 d . . . . .
N2 N 0.6979(3) 0.5061(2) 0.38428(13) 0.0341(7) Uani 1 1 d . . . . .
C1 C 0.5356(3) 0.2661(2) 0.40509(16) 0.0330(8) Uani 1 1 d . . . . .
C16 C 0.7669(3) 0.6709(2) 0.47907(15) 0.0310(8) Uani 1 1 d . . . . .
C15 C 0.8269(3) 0.7448(3) 0.51926(16) 0.0355(8) Uani 1 1 d . . . . .
C7 C 0.7321(4) 0.2580(3) 0.48597(17) 0.0395(9) Uani 1 1 d . . . . .
H7A H 0.6840 0.2572 0.5192 0.047 Uiso 1 1 calc R U . . .
H7B H 0.8072 0.2156 0.4972 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4643(4) 0.2325(3) 0.34962(17) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.6481(4) 0.2160(3) 0.43035(16) 0.0371(9) Uani 1 1 d . . . . .
C8 C 0.8431(4) 0.3681(3) 0.42448(17) 0.0430(9) Uani 1 1 d . . . . .
H8A H 0.8035 0.3221 0.3933 0.052 Uiso 1 1 calc R U . . .
H8B H 0.9334 0.3498 0.4366 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8915(4) 0.8238(3) 0.49858(19) 0.0436(10) Uani 1 1 d . . . . .
H14 H 0.9295 0.8721 0.5257 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7705(3) 0.6811(3) 0.41780(15) 0.0354(8) Uani 1 1 d . . . . .
C9 C 0.8339(4) 0.4729(3) 0.39907(18) 0.0417(9) Uani 1 1 d . . . . .
H9A H 0.8821 0.5177 0.4287 0.050 Uiso 1 1 calc R U . . .
H9B H 0.8724 0.4750 0.3627 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6941(4) 0.6138(3) 0.37070(15) 0.0411(9) Uani 1 1 d . . . . .
H10A H 0.6043 0.6350 0.3642 0.049 Uiso 1 1 calc R U . . .
H10B H 0.7252 0.6235 0.3328 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8996(4) 0.8311(3) 0.43692(19) 0.0471(10) Uani 1 1 d . . . . .
C12 C 0.8387(4) 0.7607(3) 0.39796(18) 0.0428(9) Uani 1 1 d . . . . .
H12 H 0.8427 0.7657 0.3569 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8662(4) 0.3907(3) 0.53385(18) 0.0485(11) Uani 1 1 d . . . . .
H20A H 0.9400 0.3475 0.5400 0.073 Uiso 1 1 calc R U . . .
H20B H 0.8222 0.3858 0.5679 0.073 Uiso 1 1 calc R U . . .
H20C H 0.8942 0.4579 0.5300 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5018(4) 0.1488(3) 0.32173(19) 0.0525(11) Uani 1 1 d . . . . .
H3 H 0.4527 0.1270 0.2854 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6842(4) 0.1324(3) 0.4012(2) 0.0523(11) Uani 1 1 d . . . . .
H5 H 0.7593 0.0990 0.4183 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2999(4) 0.2782(3) 0.26565(17) 0.0537(11) Uani 1 1 d . . . . .
H22A H 0.3640 0.2828 0.2400 0.080 Uiso 1 1 calc R U . . .
H22B H 0.2354 0.3285 0.2545 0.080 Uiso 1 1 calc R U . . .
H22C H 0.2598 0.2140 0.2610 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6118(5) 0.0969(3) 0.3473(2) 0.0592(12) Uani 1 1 d . . . . .
C19 C 0.6295(4) 0.4561(3) 0.32900(16) 0.0484(11) Uani 1 1 d . . . . .
H19A H 0.6709 0.4723 0.2953 0.073 Uiso 1 1 calc R U . . .
H19B H 0.5411 0.4779 0.3206 0.073 Uiso 1 1 calc R U . . .
H19C H 0.6321 0.3856 0.3352 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9770(5) 0.9149(3) 0.4151(2) 0.0679(14) Uani 1 1 d . . . . .
H18A H 0.9668 0.9128 0.3716 0.102 Uiso 1 1 calc R U . . .
H18B H 1.0668 0.9075 0.4325 0.102 Uiso 1 1 calc R U . . .
H18C H 0.9460 0.9774 0.4273 0.102 Uiso 1 1 calc R U . . .
C17 C 0.8819(5) 0.7954(4) 0.6236(2) 0.0658(14) Uani 1 1 d . . . . .
H17A H 0.9716 0.7982 0.6201 0.099 Uiso 1 1 calc R U . . .
H17B H 0.8742 0.7712 0.6632 0.099 Uiso 1 1 calc R U . . .
H17C H 0.8449 0.8606 0.6180 0.099 Uiso 1 1 calc R U . . .
C21 C 0.6495(6) 0.0050(4) 0.3156(3) 0.101(2) Uani 1 1 d . . . . .
H21A H 0.7297 -0.0206 0.3375 0.152 Uiso 1 1 calc R U . . .
H21B H 0.6596 0.0217 0.2750 0.152 Uiso 1 1 calc R U . . .
H21C H 0.5830 -0.0443 0.3143 0.152 Uiso 1 1 calc R U . . .
S1 S -0.00049(15) 0.52937(14) 0.25467(6) 0.0941(6) Uani 1 1 d . . . . .
N3 N 0.1901(3) 0.4627(2) 0.34759(14) 0.0474(9) Uani 1 1 d . . . . .
C50 C 0.1107(4) 0.4907(3) 0.30928(17) 0.0440(10) Uani 1 1 d . . . . .
C53 C 0.5435(8) 0.8792(6) 0.4551(4) 0.154(3) Uani 1 1 d . . . . .
H53A H 0.5877 0.8631 0.4223 0.232 Uiso 1 1 calc R U . . .
H53B H 0.5283 0.8197 0.4763 0.232 Uiso 1 1 calc R U . . .
H53C H 0.5957 0.9238 0.4826 0.232 Uiso 1 1 calc R U . . .
C51 C 0.2907(8) 0.7358(5) 0.3167(4) 0.115(2) Uani 1 1 d . . . . .
N4 N 0.3681(7) 0.7057(6) 0.3508(3) 0.148(3) Uani 1 1 d . . . . .
C52 C 0.1851(10) 0.7769(8) 0.2737(6) 0.237(7) Uani 1 1 d . . . . .
H52A H 0.1127 0.7324 0.2690 0.355 Uiso 1 1 calc R U . . .
H52B H 0.2121 0.7860 0.2353 0.355 Uiso 1 1 calc R U . . .
H52C H 0.1605 0.8398 0.2884 0.355 Uiso 1 1 calc R U . . .
C54 C 0.4233(10) 0.9252(6) 0.4317(5) 0.145(3) Uani 1 1 d . . . . .
N5 N 0.3275(9) 0.9667(7) 0.4162(6) 0.222(6) Uani 1 1 d . . . . .
H100 H 0.415(4) 0.581(3) 0.4268(16) 0.034(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.071(2) . ?
Co1 O3 2.095(2) . ?
Co1 O5 2.102(2) . ?
Co1 O5 2.112(2) 3_666 ?
Co1 N2 2.207(3) . ?
Co1 N1 2.218(3) . ?
Co2 O3 1.969(2) 3_666 ?
Co2 O1 1.978(2) . ?
Co2 N3 1.988(3) . ?
Co2 O5 2.118(2) . ?
Co2 O4 2.339(3) 3_666 ?
O5 Co1 2.112(2) 3_666 ?
O5 H100 0.78(4) . ?
O3 C16 1.337(4) . ?
O3 Co2 1.969(2) 3_666 ?
O1 C1 1.338(4) . ?
O4 C15 1.365(4) . ?
O4 C17 1.433(4) . ?
O4 Co2 2.339(3) 3_666 ?
O2 C2 1.379(4) . ?
O2 C22 1.417(4) . ?
N1 C8 1.484(5) . ?
N1 C20 1.485(4) . ?
N1 C7 1.493(5) . ?
N2 C9 1.476(5) . ?
N2 C19 1.479(4) . ?
N2 C10 1.483(5) . ?
C1 C6 1.391(5) . ?
C1 C2 1.407(5) . ?
C16 C11 1.385(5) . ?
C16 C15 1.414(5) . ?
C15 C14 1.384(5) . ?
C7 C6 1.503(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 C3 1.380(5) . ?
C6 C5 1.388(5) . ?
C8 C9 1.520(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 C13 1.401(6) . ?
C14 H14 0.9300 . ?
C11 C12 1.404(5) . ?
C11 C10 1.510(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 C12 1.369(5) . ?
C13 C18 1.522(5) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C5 C4 1.393(6) . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 C21 1.514(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S1 C50 1.620(4) . ?
N3 C50 1.149(5) . ?
C53 C54 1.420(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C51 N4 1.091(8) . ?
C51 C52 1.443(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 N5 1.149(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
O1 Co1 O3 173.20(9) . . ?
O1 Co1 O5 78.44(9) . . ?
O3 Co1 O5 95.33(9) . . ?
O1 Co1 O5 98.27(9) . 3_666 ?
O3 Co1 O5 77.93(9) . 3_666 ?
O5 Co1 O5 81.54(10) . 3_666 ?
O1 Co1 N2 100.19(10) . . ?
O3 Co1 N2 83.84(10) . . ?
O5 Co1 N2 103.54(10) . . ?
O5 Co1 N2 161.48(10) 3_666 . ?
O1 Co1 N1 86.53(10) . . ?
O3 Co1 N1 99.57(10) . . ?
O5 Co1 N1 164.84(10) . . ?
O5 Co1 N1 98.85(10) 3_666 . ?
N2 Co1 N1 80.91(11) . . ?
O3 Co2 O1 96.91(10) 3_666 . ?
O3 Co2 N3 120.64(12) 3_666 . ?
O1 Co2 N3 142.28(12) . . ?
O3 Co2 O5 80.59(9) 3_666 . ?
O1 Co2 O5 80.11(9) . . ?
N3 Co2 O5 101.27(12) . . ?
O3 Co2 O4 73.90(9) 3_666 3_666 ?
O1 Co2 O4 104.14(10) . 3_666 ?
N3 Co2 O4 90.62(12) . 3_666 ?
O5 Co2 O4 154.45(9) . 3_666 ?
Co1 O5 Co1 98.46(10) . 3_666 ?
Co1 O5 Co2 97.87(10) . . ?
Co1 O5 Co2 97.95(11) 3_666 . ?
Co1 O5 H100 122(3) . . ?
Co1 O5 H100 119(3) 3_666 . ?
Co2 O5 H100 117(3) . . ?
C16 O3 Co2 121.9(2) . 3_666 ?
C16 O3 Co1 134.2(2) . . ?
Co2 O3 Co1 103.47(10) 3_666 . ?
C1 O1 Co2 125.7(2) . . ?
C1 O1 Co1 126.8(2) . . ?
Co2 O1 Co1 103.56(10) . . ?
C15 O4 C17 118.4(3) . . ?
C15 O4 Co2 110.59(19) . 3_666 ?
C17 O4 Co2 131.0(2) . 3_666 ?
C2 O2 C22 118.0(3) . . ?
C8 N1 C20 110.3(3) . . ?
C8 N1 C7 111.0(3) . . ?
C20 N1 C7 108.0(3) . . ?
C8 N1 Co1 108.6(2) . . ?
C20 N1 Co1 107.5(2) . . ?
C7 N1 Co1 111.4(2) . . ?
C9 N2 C19 110.9(3) . . ?
C9 N2 C10 109.4(3) . . ?
C19 N2 C10 106.5(3) . . ?
C9 N2 Co1 105.2(2) . . ?
C19 N2 Co1 111.5(2) . . ?
C10 N2 Co1 113.5(2) . . ?
O1 C1 C6 121.8(3) . . ?
O1 C1 C2 119.2(3) . . ?
C6 C1 C2 118.9(3) . . ?
O3 C16 C11 123.2(3) . . ?
O3 C16 C15 118.6(3) . . ?
C11 C16 C15 118.2(3) . . ?
O4 C15 C14 124.9(3) . . ?
O4 C15 C16 113.9(3) . . ?
C14 C15 C16 121.2(3) . . ?
N1 C7 C6 113.5(3) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O2 C2 C3 125.4(3) . . ?
O2 C2 C1 113.7(3) . . ?
C3 C2 C1 120.9(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 121.8(3) . . ?
C1 C6 C7 119.0(3) . . ?
N1 C8 C9 110.4(3) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 C10 121.9(3) . . ?
C12 C11 C10 118.4(3) . . ?
N2 C9 C8 111.1(3) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 117.0(3) . . ?
N2 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
N2 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 C18 121.7(4) . . ?
C14 C13 C18 119.8(4) . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C21 119.2(4) . . ?
C5 C4 C21 122.7(4) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C50 N3 Co2 176.1(3) . . ?
N3 C50 S1 179.3(4) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C51 C52 177.3(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C54 C53 175.1(14) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.067

