# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 1436496'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 0.024 0.029 90124 28577 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Br Co9 N60 O13.51'
_chemical_formula_weight         2579.24

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   49.500(6)
_cell_length_b                   49.500(6)
_cell_length_c                   49.500(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     121288(24)
_cell_formula_units_Z            16
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    62879
_cell_measurement_theta_min      1.3004
_cell_measurement_theta_max      25.0313

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             92232
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8681
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            436863
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         25.06
_reflns_number_total             17915
_reflns_number_gt                12475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000009(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(15)
_refine_ls_number_reflns         17915
_refine_ls_number_parameters     469
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.104549(12) 0.899156(11) 0.645931(12) 0.06936(17) Uani 1 1 d . . .
Co1 Co 0.040493(12) 0.869862(12) 0.678892(13) 0.07531(19) Uani 1 1 d . . .
Co3 Co 0.293079(15) 0.83777(2) 0.714745(15) 0.1099(3) Uani 1 1 d . . .
N6 N 0.08973(7) 0.86027(7) 0.64181(8) 0.0735(10) Uani 1 1 d . . .
O1 O 0.11097(7) 0.89931(7) 0.60373(7) 0.0942(10) Uani 1 1 d . . .
N3 N 0.09676(7) 0.89795(8) 0.68882(8) 0.0765(10) Uani 1 1 d . . .
N5 N 0.06685(8) 0.84856(7) 0.65252(8) 0.0750(10) Uani 1 1 d . . .
N2 N 0.11224(7) 0.90605(6) 0.70859(7) 0.0655(9) Uani 1 1 d . . .
N15 N 0.14652(7) 0.88491(7) 0.65110(8) 0.0752(9) Uani 1 1 d . . .
N17 N 0.26081(7) 0.84224(9) 0.68785(9) 0.0920(12) Uani 1 1 d . . .
O2 O 0.01801(7) 0.89204(9) 0.70671(7) 0.1087(12) Uani 1 1 d . . .
N9 N 0.04261(8) 0.90435(7) 0.65364(8) 0.0807(10) Uani 1 1 d . . .
N7 N 0.10159(8) 0.84135(8) 0.62749(10) 0.0919(12) Uani 1 1 d . . .
N10 N 0.06357(7) 0.91470(8) 0.64096(8) 0.0749(10) Uani 1 1 d . . .
C10 C -0.04201(9) 0.86689(10) 0.64765(10) 0.0798(12) Uani 1 1 d . . .
H10 H -0.0566 0.8788 0.6482 0.096 Uiso 1 1 calc R . .
C20 C 0.26078(9) 0.88193(10) 0.78371(10) 0.0845(14) Uani 1 1 d . . .
H20 H 0.2681 0.8943 0.7958 0.101 Uiso 1 1 calc R . .
N8 N 0.06340(7) 0.82388(7) 0.64339(8) 0.0729(10) Uani 1 1 d . . .
N18 N 0.32445(8) 0.83249(9) 0.74202(8) 0.0894(12) Uani 1 1 d . . .
O4 O 0.31331(6) 0.81331(6) 0.68669(6) 0.0699(13) Uani 1 3 d S . .
C14 C 0.10019(9) 0.89688(11) 0.73009(10) 0.0838(14) Uani 1 1 d . . .
N12 N 0.02119(8) 0.92141(8) 0.64943(9) 0.0908(12) Uani 1 1 d . . .
C3 C 0.19885(10) 0.86394(11) 0.66124(10) 0.0907(15) Uani 1 1 d . . .
C5 C 0.18351(10) 0.85578(10) 0.63819(12) 0.0945(16) Uani 1 1 d . . .
H5 H 0.1908 0.8441 0.6254 0.113 Uiso 1 1 calc R . .
O3 O 0.03890(8) 0.83628(7) 0.70374(8) 0.1078(11) Uani 1 1 d . . .
C21 C 0.27652(10) 0.87258(13) 0.76181(10) 0.1002(18) Uani 1 1 d . . .
H21 H 0.2931 0.8807 0.7585 0.120 Uiso 1 1 calc R . .
N16 N 0.24077(8) 0.85963(10) 0.68757(9) 0.0973(13) Uani 1 1 d . . .
N11 N 0.05795(7) 0.93749(7) 0.62729(9) 0.0792(10) Uani 1 1 d . . .
C23 C 0.10788(9) 0.95921(9) 0.66226(10) 0.0795(12) Uani 1 1 d . . .
H23 H 0.0920 0.9553 0.6714 0.095 Uiso 1 1 calc R . .
N14 N 0.12069(8) 0.93867(7) 0.64910(9) 0.0842(11) Uani 1 1 d . . .
N1 N 0.07629(8) 0.88293(8) 0.72514(8) 0.0802(10) Uani 1 1 d . . .
C8 C 0.00085(9) 0.83321(10) 0.64923(12) 0.0909(15) Uani 1 1 d . . .
H8 H 0.0152 0.8211 0.6494 0.109 Uiso 1 1 calc R . .
C9 C -0.01771(8) 0.87375(9) 0.65941(10) 0.0754(12) Uani 1 1 d . . .
H9 H -0.0160 0.8909 0.6669 0.091 Uiso 1 1 calc R . .
N13 N 0.00389(8) 0.85681(9) 0.66066(8) 0.0862(11) Uani 1 1 d . . .
C15 C 0.11058(9) 0.89823(10) 0.75896(9) 0.0765(12) Uani 1 1 d . . .
N4 N 0.07584(7) 0.88389(8) 0.69821(7) 0.0719(9) Uani 1 1 d . . .
N20 N 0.26846(8) 0.85226(10) 0.74540(9) 0.0969(13) Uani 1 1 d . . .
C2 C 0.18803(10) 0.88325(10) 0.67840(11) 0.0895(14) Uani 1 1 d . . .
H2 H 0.1977 0.8899 0.6931 0.107 Uiso 1 1 calc R . .
C17 C 0.24322(13) 0.84327(14) 0.75175(13) 0.120(2) Uani 1 1 d . . .
H17 H 0.2370 0.8287 0.7417 0.144 Uiso 1 1 calc R . .
C1 C 0.16054(9) 0.89273(9) 0.67220(11) 0.0812(13) Uani 1 1 d . . .
H1 H 0.1526 0.9050 0.6840 0.097 Uiso 1 1 calc R . .
C6 C 0.15738(9) 0.86573(11) 0.63543(11) 0.0881(14) Uani 1 1 d . . .
H6 H 0.1467 0.8586 0.6217 0.106 Uiso 1 1 calc R . .
C4 C 0.22536(10) 0.85291(11) 0.66703(12) 0.0947(15) Uani 1 1 d . . .
C16 C 0.09697(10) 0.88283(12) 0.77830(10) 0.0898(14) Uani 1 1 d . . .
H16 H 0.0818 0.8724 0.7744 0.108 Uiso 1 1 calc R . .
N19 N 0.33167(10) 0.84622(13) 0.76489(9) 0.1243(19) Uani 1 1 d . . .
C18 C 0.22672(11) 0.85244(12) 0.77002(10) 0.0937(15) Uani 1 1 d . . .
H18 H 0.2094 0.8453 0.7716 0.112 Uiso 1 1 calc R . .
C13 C 0.03204(10) 0.94104(9) 0.63220(10) 0.0791(13) Uani 1 1 d . . .
C11 C -0.04443(9) 0.84207(11) 0.63508(11) 0.0900(15) Uani 1 1 d . . .
C7 C 0.08617(10) 0.81906(10) 0.62795(10) 0.0796(13) Uani 1 1 d . . .
C22 C 0.14150(11) 0.94535(12) 0.63467(13) 0.1017(17) Uani 1 1 d . . .
H22 H 0.1496 0.9317 0.6246 0.122 Uiso 1 1 calc R . .
C24 C 0.11665(9) 0.98413(8) 0.66270(10) 0.0762(12) Uani 1 1 d . . .
H24 H 0.1076 0.9971 0.6728 0.091 Uiso 1 1 calc R . .
C12 C -0.02308(9) 0.82580(10) 0.63693(11) 0.0882(14) Uani 1 1 d . . .
H12 H -0.0243 0.8086 0.6295 0.106 Uiso 1 1 calc R . .
C19 C 0.23536(10) 0.87315(10) 0.78721(10) 0.0844(13) Uani 1 1 d . . .
Br1 Br 0.31169(8) 0.88279(13) 0.69956(9) 0.352(3) Uani 0.33 1 d PU . .
O6 O 0.31169(8) 0.88279(13) 0.69956(9) 0.352(3) Uani 0.67 1 d PU . .
O5 O 0.0000 0.7500 0.6463(2) 0.186(4) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N6 2.070(4) . ?
Co2 O1 2.113(4) . ?
Co2 N14 2.119(4) . ?
Co2 N3 2.159(4) . ?
Co2 N10 2.183(3) . ?
Co2 N15 2.209(4) . ?
Co1 O3 2.069(3) . ?
Co1 O2 2.083(4) . ?
Co1 N4 2.112(4) . ?
Co1 N9 2.118(4) . ?
Co1 N13 2.125(4) . ?
Co1 N5 2.126(4) . ?
Co3 N20 2.074(4) . ?
Co3 N18 2.074(4) . ?
Co3 N17 2.091(4) . ?
Co3 O4 2.0970(18) . ?
Co3 Br1 2.526(7) . ?
N6 N7 1.313(5) . ?
N6 N5 1.378(5) . ?
N3 N2 1.306(5) . ?
N3 N4 1.331(5) . ?
N5 N8 1.314(5) . ?
N2 C14 1.302(6) . ?
N15 C1 1.312(6) . ?
N15 C6 1.339(6) . ?
N17 N16 1.314(5) . ?
N17 N18 1.344(5) 8_656 ?
N9 N10 1.317(5) . ?
N9 N12 1.372(5) . ?
N7 C7 1.342(6) . ?
N10 N11 1.344(5) . ?
C10 C9 1.379(6) . ?
C10 C11 1.382(7) . ?
C20 C19 1.342(6) . ?
C20 C21 1.413(7) . ?
N8 C7 1.383(6) . ?
N18 N17 1.344(5) 11_466 ?
N18 N19 1.368(6) . ?
O4 Co3 2.0970(18) 8_656 ?
O4 Co3 2.0970(18) 11_466 ?
C14 N1 1.391(6) . ?
C14 C15 1.520(6) . ?
N12 C13 1.400(6) . ?
C3 C2 1.386(7) . ?
C3 C5 1.429(7) . ?
C3 C4 1.450(7) . ?
C5 C6 1.391(6) . ?
C21 N20 1.353(7) . ?
N16 C4 1.314(6) . ?
N11 C13 1.317(6) . ?
C23 C24 1.308(6) . ?
C23 N14 1.364(6) . ?
N14 C22 1.296(7) . ?
N1 N4 1.334(5) . ?
C8 N13 1.307(6) . ?
C8 C12 1.381(7) . ?
C9 N13 1.360(5) . ?
C15 C24 1.379(6) 42_446 ?
C15 C16 1.397(6) . ?
N20 C17 1.363(7) . ?
C2 C1 1.472(6) . ?
C17 C18 1.301(7) . ?
C4 N19 1.330(7) 8_656 ?
C16 C22 1.426(7) 42_446 ?
N19 C4 1.330(7) 11_466 ?
C18 C19 1.399(7) . ?
C13 C19 1.450(6) 19_564 ?
C11 C12 1.332(6) . ?
C11 C7 1.410(7) 16_556 ?
C7 C11 1.410(7) 39_355 ?
C22 C16 1.426(7) 19_564 ?
C24 C15 1.379(6) 19_564 ?
C19 C13 1.450(6) 42_446 ?

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
N6 Co2 O1 87.66(15) . . ?
N6 Co2 N14 178.05(16) . . ?
O1 Co2 N14 90.76(16) . . ?
N6 Co2 N3 90.45(15) . . ?
O1 Co2 N3 177.85(15) . . ?
N14 Co2 N3 91.15(16) . . ?
N6 Co2 N10 89.27(14) . . ?
O1 Co2 N10 91.55(14) . . ?
N14 Co2 N10 91.91(15) . . ?
N3 Co2 N10 87.41(14) . . ?
N6 Co2 N15 92.74(13) . . ?
O1 Co2 N15 88.52(14) . . ?
N14 Co2 N15 86.07(15) . . ?
N3 Co2 N15 92.59(14) . . ?
N10 Co2 N15 177.98(14) . . ?
O3 Co1 O2 90.58(16) . . ?
O3 Co1 N4 91.52(15) . . ?
O2 Co1 N4 88.28(14) . . ?
O3 Co1 N9 179.28(17) . . ?
O2 Co1 N9 89.53(17) . . ?
N4 Co1 N9 87.78(15) . . ?
O3 Co1 N13 88.62(17) . . ?
O2 Co1 N13 89.17(15) . . ?
N4 Co1 N13 177.45(16) . . ?
N9 Co1 N13 92.09(16) . . ?
O3 Co1 N5 89.42(15) . . ?
O2 Co1 N5 174.42(15) . . ?
N4 Co1 N5 86.15(14) . . ?
N9 Co1 N5 90.40(15) . . ?
N13 Co1 N5 96.41(15) . . ?
N20 Co3 N18 90.41(17) . . ?
N20 Co3 N17 88.88(17) . . ?
N18 Co3 N17 178.3(2) . . ?
N20 Co3 O4 164.7(2) . . ?
N18 Co3 O4 90.04(11) . . ?
N17 Co3 O4 90.24(12) . . ?
N20 Co3 Br1 97.29(17) . . ?
N18 Co3 Br1 91.82(15) . . ?
N17 Co3 Br1 89.76(15) . . ?
O4 Co3 Br1 97.93(16) . . ?
N7 N6 N5 106.0(3) . . ?
N7 N6 Co2 123.9(3) . . ?
N5 N6 Co2 130.1(3) . . ?
N2 N3 N4 110.8(3) . . ?
N2 N3 Co2 128.6(3) . . ?
N4 N3 Co2 119.8(3) . . ?
N8 N5 N6 111.4(3) . . ?
N8 N5 Co1 126.4(3) . . ?
N6 N5 Co1 122.1(3) . . ?
C14 N2 N3 103.7(3) . . ?
C1 N15 C6 117.2(4) . . ?
C1 N15 Co2 119.7(3) . . ?
C6 N15 Co2 122.5(3) . . ?
N16 N17 N18 110.0(4) . 8_656 ?
N16 N17 Co3 130.8(3) . . ?
N18 N17 Co3 119.1(3) 8_656 . ?
N10 N9 N12 107.3(4) . . ?
N10 N9 Co1 129.3(3) . . ?
N12 N9 Co1 123.2(3) . . ?
N6 N7 C7 108.8(4) . . ?
N9 N10 N11 113.8(3) . . ?
N9 N10 Co2 122.8(3) . . ?
N11 N10 Co2 123.0(3) . . ?
C9 C10 C11 119.0(4) . . ?
C19 C20 C21 120.6(5) . . ?
N5 N8 C7 104.2(4) . . ?
N17 N18 N19 106.7(4) 11_466 . ?
N17 N18 Co3 121.1(3) 11_466 . ?
N19 N18 Co3 132.2(3) . . ?
Co3 O4 Co3 109.98(13) 8_656 . ?
Co3 O4 Co3 109.98(13) 8_656 11_466 ?
Co3 O4 Co3 109.98(13) . 11_466 ?
N2 C14 N1 114.7(4) . . ?
N2 C14 C15 126.7(4) . . ?
N1 C14 C15 118.4(5) . . ?
N9 N12 C13 102.9(4) . . ?
C2 C3 C5 118.6(5) . . ?
C2 C3 C4 119.2(5) . . ?
C5 C3 C4 122.2(5) . . ?
C6 C5 C3 118.2(5) . . ?
N20 C21 C20 122.8(5) . . ?
N17 N16 C4 106.3(4) . . ?
C13 N11 N10 102.8(4) . . ?
C24 C23 N14 123.8(4) . . ?
C22 N14 C23 116.3(4) . . ?
C22 N14 Co2 119.6(4) . . ?
C23 N14 Co2 123.2(3) . . ?
N4 N1 C14 99.9(4) . . ?
N13 C8 C12 121.8(4) . . ?
N13 C9 C10 123.6(4) . . ?
C8 N13 C9 116.2(4) . . ?
C8 N13 Co1 123.6(3) . . ?
C9 N13 Co1 120.1(3) . . ?
C24 C15 C16 120.5(4) 42_446 . ?
C24 C15 C14 122.2(4) 42_446 . ?
C16 C15 C14 117.2(4) . . ?
N3 N4 N1 110.8(3) . . ?
N3 N4 Co1 131.2(3) . . ?
N1 N4 Co1 117.1(3) . . ?
C21 N20 C17 112.0(4) . . ?
C21 N20 Co3 121.5(3) . . ?
C17 N20 Co3 126.5(4) . . ?
C3 C2 C1 116.7(5) . . ?
C18 C17 N20 128.5(6) . . ?
N15 C1 C2 124.1(5) . . ?
N15 C6 C5 124.6(4) . . ?
N16 C4 N19 111.8(5) . 8_656 ?
N16 C4 C3 125.7(5) . . ?
N19 C4 C3 121.9(5) 8_656 . ?
C15 C16 C22 113.5(5) . 42_446 ?
C4 N19 N18 105.2(5) 11_466 . ?
C17 C18 C19 119.1(5) . . ?
N11 C13 N12 113.2(4) . . ?
N11 C13 C19 128.4(5) . 19_564 ?
N12 C13 C19 118.4(4) . 19_564 ?
C12 C11 C10 115.9(5) . . ?
C12 C11 C7 126.3(5) . 16_556 ?
C10 C11 C7 117.7(4) . 16_556 ?
N7 C7 N8 109.3(4) . . ?
N7 C7 C11 125.9(5) . 39_355 ?
N8 C7 C11 124.8(5) . 39_355 ?
N14 C22 C16 125.9(5) . 19_564 ?
C23 C24 C15 119.8(4) . 19_564 ?
C11 C12 C8 123.4(5) . . ?
C20 C19 C18 116.5(5) . . ?
C20 C19 C13 123.6(5) . 42_446 ?
C18 C19 C13 119.7(5) . 42_446 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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 1436552'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.054 0.045 0.051 88507 20104 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Co9 N63 O19'
_chemical_formula_weight         2624

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   49.415(6)
_cell_length_b                   49.415(6)
_cell_length_c                   49.415(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     120666(24)
_cell_formula_units_Z            16
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    58809
_cell_measurement_theta_min      1.5419
_cell_measurement_theta_max      22.4601

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1310
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            253051
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         22.44
_reflns_number_total             13042
_reflns_number_gt                11641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_number_reflns         13042
_refine_ls_number_parameters     490
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.620751(11) 0.209013(11) 0.072697(12) 0.06907(18) Uani 1 1 d . . .
Co2 Co 0.649969(11) 0.144778(11) 0.105009(11) 0.06451(17) Uani 1 1 d . . .
Co3 Co 0.58729(2) -0.043252(18) 0.035685(18) 0.1264(4) Uani 1 1 d . . .
N10 N 0.61086(6) 0.16026(6) 0.10974(7) 0.0660(9) Uani 1 1 d . . .
O1 O 0.65086(8) 0.13638(6) 0.14642(7) 0.0880(9) Uani 1 1 d . . .
N5 N 0.64815(6) 0.15316(6) 0.06298(6) 0.0604(8) Uani 1 1 d . . .
N7 N 0.65597(6) 0.13714(6) 0.04226(6) 0.0597(8) Uani 1 1 d . . .
N14 N 0.63577(7) 0.10310(7) 0.09916(8) 0.0718(9) Uani 1 1 d . . .
C19 C 0.63060(9) -0.01152(8) -0.03276(9) 0.0753(12) Uani 1 1 d . . .
H19 H 0.6438 -0.0183 -0.0443 0.090 Uiso 1 1 calc R . .
N2 N 0.68787(7) 0.19197(7) 0.12360(8) 0.0730(9) Uani 1 1 d . . .
N11 N 0.59933(7) 0.18339(7) 0.09947(8) 0.0738(10) Uani 1 1 d . . .
C18 C 0.62081(10) -0.02700(10) -0.01329(10) 0.0871(14) Uani 1 1 d . . .
H18 H 0.6271 -0.0447 -0.0120 0.105 Uiso 1 1 calc R . .
N3 N 0.65551(7) 0.20662(7) 0.09757(8) 0.0736(10) Uani 1 1 d . . .
C8 C 0.64763(10) 0.13935(8) -0.00782(9) 0.0707(11) Uani 1 1 d . . .
C23 C 0.70945(8) 0.14254(8) 0.08790(8) 0.0650(10) Uani 1 1 d . . .
N8 N 0.63377(7) 0.17285(7) 0.02633(7) 0.0730(9) Uani 1 1 d . . .
N13 N 0.59181(8) 0.14704(7) 0.12433(9) 0.0851(11) Uani 1 1 d . . .
C7 C 0.64721(9) 0.14968(9) 0.02091(8) 0.0698(11) Uani 1 1 d . . .
N12 N 0.57458(7) 0.18517(7) 0.10716(7) 0.0683(9) Uani 1 1 d . . .
O2 O 0.64053(9) 0.23192(6) 0.04344(7) 0.1104(12) Uani 1 1 d . . .
C14 C 0.61869(10) 0.29221(8) 0.10255(11) 0.0843(14) Uani 1 1 d . . .
H14 H 0.6306 0.3068 0.1020 0.101 Uiso 1 1 calc R . .
N1 N 0.66583(8) 0.18510(6) 0.11045(7) 0.0676(9) Uani 1 1 d . . .
N4 N 0.67203(8) 0.22829(7) 0.10257(8) 0.0768(10) Uani 1 1 d . . .
N19 N 0.58240(11) -0.07597(10) 0.00811(8) 0.1102(16) Uani 1 1 d . . .
N6 N 0.63465(7) 0.17428(7) 0.05288(7) 0.0693(9) Uani 1 1 d . . .
O5 O 0.56351(5) -0.06351(5) 0.06351(5) 0.0576(11) Uani 1 3 d S . .
N18 N 0.68943(7) 0.12961(7) 0.10127(7) 0.0731(9) Uani 1 1 d . . .
C12 C 0.58418(10) 0.24876(9) 0.10274(11) 0.0891(15) Uani 1 1 d . . .
H12 H 0.5719 0.2345 0.1027 0.107 Uiso 1 1 calc R . .
C21 C 0.60091(10) 0.02503(10) -0.01832(9) 0.0854(13) Uani 1 1 d . . .
H21 H 0.5936 0.0423 -0.0200 0.103 Uiso 1 1 calc R . .
N9 N 0.60889(8) 0.24554(7) 0.09067(8) 0.0773(10) Uani 1 1 d . . .
C2 C 0.61592(10) 0.05098(9) 0.09033(11) 0.0815(13) Uani 1 1 d . . .
O3 O 0.58721(7) 0.21122(7) 0.04758(8) 0.1138(12) Uani 1 1 d . . .
C17 C 0.59318(14) 0.00748(12) 0.00105(13) 0.118(2) Uani 1 1 d . . .
H17 H 0.5803 0.0139 0.0132 0.141 Uiso 1 1 calc R . .
C6 C 0.63442(11) 0.06083(9) 0.07245(12) 0.0920(14) Uani 1 1 d . . .
H6 H 0.6403 0.0512 0.0574 0.110 Uiso 1 1 calc R . .
N16 N 0.59368(11) -0.01134(8) 0.06379(10) 0.1122(16) Uani 1 1 d . . .
C16 C 0.56996(9) 0.16329(9) 0.12242(10) 0.0772(13) Uani 1 1 d . . .
N17 N 0.60173(8) -0.01842(8) 0.00532(8) 0.0861(11) Uani 1 1 d . . .
C13 C 0.62540(8) 0.26715(8) 0.09104(9) 0.0697(11) Uani 1 1 d . . .
H13 H 0.6424 0.2654 0.0831 0.084 Uiso 1 1 calc R . .
C10 C 0.63237(10) 0.15345(9) -0.02772(9) 0.0784(12) Uani 1 1 d . . .
H10 H 0.6219 0.1685 -0.0236 0.094 Uiso 1 1 calc R . .
C9 C 0.66216(8) 0.11586(8) -0.01473(8) 0.0625(10) Uani 1 1 d . . .
H9 H 0.6717 0.1063 -0.0016 0.075 Uiso 1 1 calc R . .
C11 C 0.69056(9) 0.21762(10) 0.11909(10) 0.0787(12) Uani 1 1 d . . .
C24 C 0.69609(11) 0.10690(9) 0.11577(10) 0.0863(14) Uani 1 1 d . . .
C3 C 0.60653(9) 0.06648(9) 0.11160(12) 0.0918(16) Uani 1 1 d . . .
H3 H 0.5933 0.0596 0.1231 0.110 Uiso 1 1 calc R . .
C5 C 0.64423(10) 0.08823(8) 0.07914(10) 0.0818(13) Uani 1 1 d . . .
H5 H 0.6576 0.0955 0.0681 0.098 Uiso 1 1 calc R . .
N15 N 0.61091(10) 0.00861(8) 0.06310(9) 0.1050(15) Uani 1 1 d . . .
C22 C 0.57713(10) 0.27274(9) 0.11492(10) 0.0860(14) Uani 1 1 d . . .
H22 H 0.5605 0.2742 0.1236 0.103 Uiso 1 1 calc R . .
C1 C 0.60414(14) 0.02347(10) 0.08392(14) 0.1098(19) Uani 1 1 d . . .
C15 C 0.59420(9) 0.29433(9) 0.11450(10) 0.0765(12) Uani 1 1 d . . .
N20 N 0.59599(14) -0.08221(10) -0.01374(9) 0.145(3) Uani 1 1 d . . .
C20 C 0.62137(9) 0.01488(9) -0.03612(9) 0.0773(12) Uani 1 1 d . . .
C4 C 0.61640(10) 0.09142(9) 0.11572(12) 0.0925(16) Uani 1 1 d . . .
H4 H 0.6099 0.1013 0.1304 0.111 Uiso 1 1 calc R . .
O8 O 0.6321(3) 0.1722(4) 0.1674(3) 0.423(8) Uani 1 1 d U . .
N21 N 0.6467(2) 0.1458(2) 0.1680(3) 0.252(5) Uani 1 1 d U . .
O7 O 0.6554(3) 0.1196(3) 0.1951(3) 0.405(7) Uani 1 1 d U . .
O11 O 0.6219(2) -0.05758(12) 0.04402(11) 0.264(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.074(4) . ?
Co1 O2 2.080(3) . ?
Co1 N6 2.092(3) . ?
Co1 N9 2.095(3) . ?
Co1 N3 2.115(4) . ?
Co1 N11 2.115(3) . ?
Co2 O1 2.088(3) . ?
Co2 N10 2.092(3) . ?
Co2 N18 2.097(3) . ?
Co2 N5 2.120(3) . ?
Co2 N1 2.158(3) . ?
Co2 N14 2.195(3) . ?
Co3 O11 1.896(12) . ?
Co3 N17 2.066(4) . ?
Co3 O5 2.0671(16) . ?
Co3 N16 2.125(4) . ?
Co3 N19 2.128(4) . ?
N10 N13 1.354(5) . ?
N10 N11 1.374(5) . ?
O1 N21 1.180(13) . ?
N5 N6 1.335(4) . ?
N5 N7 1.351(4) . ?
N7 C7 1.298(5) . ?
N14 C5 1.301(5) . ?
N14 C4 1.385(6) . ?
C19 C18 1.321(6) . ?
C19 C20 1.392(6) . ?
N2 C11 1.294(5) . ?
N2 N1 1.313(5) . ?
N11 N12 1.284(4) . ?
C18 N17 1.383(6) . ?
N3 N1 1.340(5) . ?
N3 N4 1.369(4) . ?
C8 C9 1.407(6) . ?
C8 C10 1.421(6) . ?
C8 C7 1.509(6) . ?
C23 C9 1.341(5) 22 ?
C23 N18 1.350(5) . ?
N8 N6 1.314(5) . ?
N8 C7 1.350(5) . ?
N13 C16 1.349(6) . ?
N12 C16 1.338(5) . ?
C14 C15 1.351(6) . ?
C14 C13 1.403(6) . ?
N4 C11 1.335(6) . ?
N19 N16 1.280(5) 6 ?
N19 N20 1.308(6) . ?
O5 Co3 2.0671(16) 6 ?
O5 Co3 2.0671(16) 12_554 ?
N18 C24 1.371(6) . ?
C12 C22 1.374(6) . ?
C12 N9 1.368(6) . ?
C21 C17 1.347(7) . ?
C21 C20 1.431(6) . ?
N9 C13 1.344(5) . ?
C2 C6 1.361(7) . ?
C2 C3 1.381(7) . ?
C2 C1 1.513(7) . ?
C17 N17 1.364(6) . ?
C6 C5 1.475(6) . ?
N16 N19 1.280(5) 12_554 ?
N16 N15 1.303(5) . ?
C16 C15 1.469(6) 39_454 ?
C10 C24 1.395(6) 48_543 ?
C9 C23 1.341(5) 48_543 ?
C11 C20 1.516(6) 22 ?
C24 C10 1.395(6) 22 ?
C3 C4 1.341(6) . ?
N15 C1 1.307(7) . ?
C22 C15 1.360(6) . ?
C1 N20 1.327(7) 12_554 ?
C15 C16 1.469(6) 16_545 ?
N20 C1 1.327(7) 6 ?
C20 C11 1.516(6) 48_543 ?
O8 N21 1.489(17) . ?
N21 O7 1.912(18) . ?

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 O2 86.03(18) . . ?
O3 Co1 N6 91.46(14) . . ?
O2 Co1 N6 88.10(13) . . ?
O3 Co1 N9 89.13(15) . . ?
O2 Co1 N9 87.55(14) . . ?
N6 Co1 N9 175.56(15) . . ?
O3 Co1 N3 178.74(15) . . ?
O2 Co1 N3 93.02(16) . . ?
N6 Co1 N3 87.68(14) . . ?
N9 Co1 N3 91.66(14) . . ?
O3 Co1 N11 90.34(16) . . ?
O2 Co1 N11 174.64(15) . . ?
N6 Co1 N11 88.05(14) . . ?
N9 Co1 N11 96.35(14) . . ?
N3 Co1 N11 90.55(15) . . ?
O1 Co2 N10 89.02(14) . . ?
O1 Co2 N18 89.75(15) . . ?
N10 Co2 N18 178.53(15) . . ?
O1 Co2 N5 178.77(14) . . ?
N10 Co2 N5 89.93(13) . . ?
N18 Co2 N5 91.31(13) . . ?
O1 Co2 N1 93.08(13) . . ?
N10 Co2 N1 89.07(13) . . ?
N18 Co2 N1 90.20(14) . . ?
N5 Co2 N1 87.54(13) . . ?
O1 Co2 N14 87.09(13) . . ?
N10 Co2 N14 93.59(12) . . ?
N18 Co2 N14 87.14(13) . . ?
N5 Co2 N14 92.34(13) . . ?
N1 Co2 N14 177.33(13) . . ?
O11 Co3 N17 93.91(19) . . ?
O11 Co3 O5 100.8(2) . . ?
N17 Co3 O5 165.29(17) . . ?
O11 Co3 N16 90.1(2) . . ?
N17 Co3 N16 89.01(17) . . ?
O5 Co3 N16 90.52(12) . . ?
O11 Co3 N19 87.6(2) . . ?
N17 Co3 N19 91.44(17) . . ?
O5 Co3 N19 89.63(11) . . ?
N16 Co3 N19 177.6(2) . . ?
N13 N10 N11 108.1(3) . . ?
N13 N10 Co2 121.7(3) . . ?
N11 N10 Co2 130.3(2) . . ?
N21 O1 Co2 143.4(7) . . ?
N6 N5 N7 108.5(3) . . ?
N6 N5 Co2 122.7(2) . . ?
N7 N5 Co2 128.0(3) . . ?
C7 N7 N5 103.9(3) . . ?
C5 N14 C4 115.8(4) . . ?
C5 N14 Co2 121.8(3) . . ?
C4 N14 Co2 122.3(3) . . ?
C18 C19 C20 120.6(4) . . ?
C11 N2 N1 104.7(4) . . ?
N12 N11 N10 110.0(3) . . ?
N12 N11 Co1 128.4(3) . . ?
N10 N11 Co1 121.4(2) . . ?
C19 C18 N17 123.8(4) . . ?
N1 N3 N4 107.9(3) . . ?
N1 N3 Co1 129.0(3) . . ?
N4 N3 Co1 123.1(3) . . ?
C9 C8 C10 120.5(4) . . ?
C9 C8 C7 121.0(4) . . ?
C10 C8 C7 118.5(4) . . ?
C9 C23 N18 123.5(4) 22 . ?
N6 N8 C7 103.1(3) . . ?
C16 N13 N10 103.4(3) . . ?
N7 C7 N8 114.1(3) . . ?
N7 C7 C8 126.8(4) . . ?
N8 C7 C8 118.7(4) . . ?
N11 N12 C16 105.9(3) . . ?
C15 C14 C13 117.2(4) . . ?
N2 N1 N3 110.2(3) . . ?
N2 N1 Co2 127.0(3) . . ?
N3 N1 Co2 122.4(3) . . ?
C11 N4 N3 102.2(4) . . ?
N16 N19 N20 108.1(4) 6 . ?
N16 N19 Co3 121.4(3) 6 . ?
N20 N19 Co3 130.5(3) . . ?
N8 N6 N5 110.3(3) . . ?
N8 N6 Co1 120.0(3) . . ?
N5 N6 Co1 129.1(3) . . ?
Co3 O5 Co3 109.35(12) 6 12_554 ?
Co3 O5 Co3 109.35(12) 6 . ?
Co3 O5 Co3 109.35(12) 12_554 . ?
C23 N18 C24 117.8(4) . . ?
C23 N18 Co2 123.7(3) . . ?
C24 N18 Co2 118.0(3) . . ?
C22 C12 N9 121.2(4) . . ?
C17 C21 C20 114.3(5) . . ?
C13 N9 C12 116.3(3) . . ?
C13 N9 Co1 121.4(3) . . ?
C12 N9 Co1 122.3(3) . . ?
C6 C2 C3 121.4(4) . . ?
C6 C2 C1 116.4(5) . . ?
C3 C2 C1 121.9(5) . . ?
C21 C17 N17 128.8(5) . . ?
C2 C6 C5 113.8(5) . . ?
N19 N16 N15 111.8(4) 12_554 . ?
N19 N16 Co3 117.4(4) 12_554 . ?
N15 N16 Co3 129.9(4) . . ?
N12 C16 N13 112.6(4) . . ?
N12 C16 C15 126.7(5) . 39_454 ?
N13 C16 C15 120.6(4) . 39_454 ?
C17 N17 C18 113.3(4) . . ?
C17 N17 Co3 124.2(3) . . ?
C18 N17 Co3 122.4(3) . . ?
N9 C13 C14 124.3(4) . . ?
C24 C10 C8 115.3(4) 48_543 . ?
C23 C9 C8 119.0(4) 48_543 . ?
N2 C11 N4 114.9(4) . . ?
N2 C11 C20 125.7(4) . 22 ?
N4 C11 C20 119.1(4) . 22 ?
N18 C24 C10 123.8(4) . 22 ?
C4 C3 C2 120.2(4) . . ?
N14 C5 C6 125.7(5) . . ?
N16 N15 C1 103.7(4) . . ?
C15 C22 C12 120.8(5) . . ?
N15 C1 N20 111.1(5) . 12_554 ?
N15 C1 C2 124.8(6) . . ?
N20 C1 C2 123.1(5) 12_554 . ?
C14 C15 C22 120.1(4) . . ?
C14 C15 C16 119.0(4) . 16_545 ?
C22 C15 C16 120.9(5) . 16_545 ?
N19 N20 C1 105.1(5) . 6 ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C11 121.5(4) . 48_543 ?
C21 C20 C11 119.1(4) . 48_543 ?
C3 C4 N14 123.0(4) . . ?
O1 N21 O8 114.3(13) . . ?
O1 N21 O7 109.2(9) . . ?
O8 N21 O7 135.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.44
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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 1436551'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.052 0.042 0.048 92101 29167 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Co9 N60 O10'
_chemical_formula_weight         2492

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   49.684(6)
_cell_length_b                   49.684(6)
_cell_length_c                   49.684(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     122642(24)
_cell_formula_units_Z            16
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    35251
_cell_measurement_theta_min      1.2956
_cell_measurement_theta_max      20.0350

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1247
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            158761
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         19.97
_reflns_number_total             9511
_reflns_number_gt                8249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(12)
_refine_ls_number_reflns         9511
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.620932(11) 0.709366(11) 0.927472(11) 0.07252(18) Uani 1 1 d . . .
Co2 Co 0.649915(10) 0.644942(10) 0.895146(11) 0.06688(17) Uani 1 1 d . . .
Co3 Co 0.543761(12) 0.463644(12) 0.911323(15) 0.0995(3) Uani 1 1 d . . .
O1 O 0.65017(5) 0.63846(5) 0.85331(5) 0.0864(8) Uani 1 1 d . . .
N13 N 0.64788(7) 0.65312(7) 0.93794(6) 0.0612(8) Uani 1 1 d . . .
N4 N 0.61141(6) 0.65950(7) 0.89063(7) 0.0648(9) Uani 1 1 d . . .
N1 N 0.63574(7) 0.60301(6) 0.90073(7) 0.0688(9) Uani 1 1 d . . .
N15 N 0.65612(6) 0.63731(6) 0.95802(8) 0.0624(9) Uani 1 1 d . . .
N6 N 0.59230(9) 0.64727(7) 0.87626(8) 0.0870(11) Uani 1 1 d . . .
C21 C 0.51033(9) 0.53196(8) 0.86748(8) 0.0732(12) Uani 1 1 d . . .
H21 H 0.5170 0.5432 0.8541 0.088 Uiso 1 1 calc R . .
O4 O 0.55915(6) 0.45308(6) 0.87344(7) 0.1158(11) Uani 1 1 d . . .
N9 N 0.68841(7) 0.69053(8) 0.87723(7) 0.0689(9) Uani 1 1 d . . .
N3 N 0.57570(8) 0.49129(8) 0.91610(9) 0.0873(11) Uani 1 1 d . . .
N16 N 0.63341(7) 0.67269(7) 0.97412(7) 0.0741(10) Uani 1 1 d . . .
N11 N 0.67198(8) 0.72847(6) 0.89851(7) 0.0801(10) Uani 1 1 d . . .
C9 C 0.58394(9) 0.75001(9) 0.89743(9) 0.0787(13) Uani 1 1 d . . .
H9 H 0.5715 0.7360 0.8980 0.094 Uiso 1 1 calc R . .
C20 C 0.52632(9) 0.51119(11) 0.87741(10) 0.0929(15) Uani 1 1 d . . .
H20 H 0.5435 0.5090 0.8702 0.112 Uiso 1 1 calc R . .
C15 C 0.64762(10) 0.63982(9) 1.00783(9) 0.0736(12) Uani 1 1 d . . .
C5 C 0.63290(9) 0.56272(10) 0.92713(9) 0.0765(12) Uani 1 1 d . . .
H5 H 0.6384 0.5538 0.9426 0.092 Uiso 1 1 calc R . .
N5 N 0.59933(8) 0.68347(7) 0.90028(6) 0.0705(9) Uani 1 1 d . . .
O3 O 0.64315(7) 0.73162(5) 0.95579(6) 0.1066(10) Uani 1 1 d . . .
O2 O 0.58676(6) 0.71182(6) 0.95188(6) 0.1037(10) Uani 1 1 d . . .
N14 N 0.63397(6) 0.67408(7) 0.94762(8) 0.0684(9) Uani 1 1 d . . .
N19 N 0.51158(7) 0.43595(8) 0.90680(9) 0.0853(11) Uani 1 1 d . . .
N10 N 0.65583(6) 0.70663(9) 0.90210(7) 0.0732(10) Uani 1 1 d . . .
N7 N 0.57454(8) 0.68531(7) 0.89255(7) 0.0672(9) Uani 1 1 d . . .
C12 C 0.61864(10) 0.79254(9) 0.89619(10) 0.0876(14) Uani 1 1 d . . .
H12 H 0.6308 0.8068 0.8961 0.105 Uiso 1 1 calc R . .
N8 N 0.66635(8) 0.68529(7) 0.88959(7) 0.0671(9) Uani 1 1 d . . .
C3 C 0.61491(9) 0.55067(9) 0.90933(11) 0.0733(12) Uani 1 1 d . . .
C14 C 0.64663(9) 0.64976(9) 0.97995(9) 0.0676(11) Uani 1 1 d . . .
C24 C 0.70970(9) 0.64139(8) 0.91295(8) 0.0675(11) Uani 1 1 d . . .
H24 H 0.7056 0.6568 0.9227 0.081 Uiso 1 1 calc R . .
C23 C 0.47606(9) 0.51861(10) 0.89696(11) 0.0954(15) Uani 1 1 d . . .
H23 H 0.4587 0.5197 0.9038 0.114 Uiso 1 1 calc R . .
C19 C 0.49439(14) 0.49932(11) 0.90614(10) 0.1124(17) Uani 1 1 d . . .
H19 H 0.4887 0.4890 0.9207 0.135 Uiso 1 1 calc R . .
C18 C 0.63163(9) 0.65349(9) 1.02745(9) 0.0812(13) Uani 1 1 d . . .
H18 H 0.6206 0.6680 1.0233 0.097 Uiso 1 1 calc R . .
O5 O 0.56439(5) 0.43561(5) 0.93561(5) 0.0640(12) Uani 1 3 d S . .
N17 N 0.51823(8) 0.49390(7) 0.89703(8) 0.0774(10) Uani 1 1 d . . .
C17 C 0.63423(9) 0.64295(9) 1.05342(9) 0.0784(13) Uani 1 1 d . . .
H17 H 0.6251 0.6518 1.0671 0.094 Uiso 1 1 calc R . .
C13 C 0.62596(9) 0.76703(9) 0.90822(8) 0.0756(12) Uani 1 1 d . . .
H13 H 0.6431 0.7650 0.9155 0.091 Uiso 1 1 calc R . .
N2 N 0.58225(8) 0.51358(9) 0.90191(9) 0.1121(15) Uani 1 1 d . . .
C4 C 0.64248(8) 0.58839(8) 0.92127(9) 0.0711(12) Uani 1 1 d . . .
H4 H 0.6549 0.5957 0.9332 0.085 Uiso 1 1 calc R . .
C22 C 0.48505(10) 0.53603(9) 0.87713(10) 0.0796(13) Uani 1 1 d . . .
N20 N 0.49089(8) 0.43647(8) 0.89022(8) 0.0902(12) Uani 1 1 d . . .
C2 C 0.60767(8) 0.56526(10) 0.88737(11) 0.0909(14) Uani 1 1 d . . .
H2 H 0.5966 0.5576 0.8744 0.109 Uiso 1 1 calc R . .
C6 C 0.60347(10) 0.52414(9) 0.91492(11) 0.0795(13) Uani 1 1 d . . .
N18 N 0.68941(7) 0.62927(8) 0.89904(8) 0.0808(10) Uani 1 1 d . . .
C8 C 0.69197(9) 0.71655(12) 0.88192(9) 0.0834(13) Uani 1 1 d . . .
C10 C 0.57716(9) 0.77231(9) 0.88561(9) 0.0817(13) Uani 1 1 d . . .
H10 H 0.5605 0.7732 0.8771 0.098 Uiso 1 1 calc R . .
C7 C 0.56986(12) 0.66345(11) 0.87728(9) 0.0886(15) Uani 1 1 d . . .
N12 N 0.60878(9) 0.74618(7) 0.90914(7) 0.0817(10) Uani 1 1 d . . .
C16 C 0.66344(8) 0.61733(9) 1.01529(8) 0.0713(12) Uani 1 1 d . . .
H16 H 0.6741 0.6087 1.0026 0.086 Uiso 1 1 calc R . .
C1 C 0.61681(10) 0.59195(9) 0.88413(10) 0.0908(14) Uani 1 1 d . . .
H1 H 0.6097 0.6023 0.8703 0.109 Uiso 1 1 calc R . .
C11 C 0.59397(11) 0.79541(9) 0.88515(10) 0.0810(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.090(3) . ?
Co1 O3 2.102(3) . ?
Co1 N14 2.120(3) . ?
Co1 N12 2.131(3) . ?
Co1 N10 2.148(3) . ?
Co1 N5 2.152(3) . ?
Co2 N4 2.057(3) . ?
Co2 O1 2.103(3) . ?
Co2 N18 2.120(3) . ?
Co2 N13 2.167(3) . ?
Co2 N8 2.182(3) . ?
Co2 N1 2.217(3) . ?
Co3 N17 2.091(3) . ?
Co3 O4 2.098(4) . ?
Co3 O5 2.1088(15) . ?
Co3 N3 2.112(4) . ?
Co3 N19 2.121(4) . ?
N13 N15 1.334(4) . ?
N13 N14 1.339(4) . ?
N4 N6 1.334(4) . ?
N4 N5 1.417(4) . ?
N1 C4 1.297(4) . ?
N1 C1 1.366(5) . ?
N15 C14 1.339(5) . ?
N6 C7 1.376(6) . ?
C21 C22 1.360(5) . ?
C21 C20 1.393(5) . ?
N9 N8 1.283(4) . ?
N9 C8 1.325(5) . ?
N3 N19 1.322(4) 7_665 ?
N3 N2 1.352(4) . ?
N16 N14 1.319(4) . ?
N16 C14 1.346(5) . ?
N11 N10 1.361(4) . ?
N11 C8 1.420(5) . ?
C9 C10 1.299(5) . ?
C9 N12 1.377(5) . ?
C20 N17 1.360(5) . ?
C15 C16 1.416(5) . ?
C15 C18 1.429(5) . ?
C15 C14 1.471(5) . ?
C5 C4 1.392(5) . ?
C5 C3 1.393(5) . ?
N5 N7 1.293(4) . ?
N19 N20 1.318(4) . ?
N19 N3 1.322(4) 10_646 ?
N10 N8 1.336(4) . ?
N7 C7 1.346(5) . ?
C12 C11 1.350(6) . ?
C12 C13 1.447(5) . ?
C3 C2 1.359(5) . ?
C3 C6 1.462(6) . ?
C24 C16 1.316(5) 48_654 ?
C24 N18 1.363(4) . ?
C23 C22 1.385(6) . ?
C23 C19 1.399(6) . ?
C19 N17 1.296(6) . ?
C18 C17 1.399(5) . ?
O5 Co3 2.1088(15) 7_665 ?
O5 Co3 2.1088(15) 10_646 ?
C17 N18 1.374(5) 22_466 ?
C13 N12 1.343(5) . ?
N2 C6 1.344(5) . ?
C22 C8 1.497(6) 15_466 ?
N20 C6 1.342(5) 10_646 ?
C2 C1 1.411(6) . ?
C6 N20 1.342(5) 7_665 ?
N18 C17 1.374(5) 48_654 ?
C8 C22 1.497(6) 40_546 ?
C10 C11 1.420(5) . ?
C7 C11 1.412(6) 15_466 ?
C16 C24 1.316(5) 22_466 ?
C11 C7 1.411(6) 40_546 ?

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
O2 Co1 O3 90.43(12) . . ?
O2 Co1 N14 91.30(13) . . ?
O3 Co1 N14 87.62(13) . . ?
O2 Co1 N12 88.15(13) . . ?
O3 Co1 N12 89.05(13) . . ?
N14 Co1 N12 176.62(15) . . ?
O2 Co1 N10 179.45(15) . . ?
O3 Co1 N10 90.12(14) . . ?
N14 Co1 N10 88.75(14) . . ?
N12 Co1 N10 91.84(15) . . ?
O2 Co1 N5 89.66(13) . . ?
O3 Co1 N5 175.01(13) . . ?
N14 Co1 N5 87.39(14) . . ?
N12 Co1 N5 95.94(14) . . ?
N10 Co1 N5 89.79(14) . . ?
N4 Co2 O1 87.23(12) . . ?
N4 Co2 N18 178.61(17) . . ?
O1 Co2 N18 91.63(13) . . ?
N4 Co2 N13 89.87(14) . . ?
O1 Co2 N13 176.92(14) . . ?
N18 Co2 N13 91.29(14) . . ?
N4 Co2 N8 90.65(14) . . ?
O1 Co2 N8 90.76(12) . . ?
N18 Co2 N8 90.15(15) . . ?
N13 Co2 N8 88.23(13) . . ?
N4 Co2 N1 92.78(13) . . ?
O1 Co2 N1 88.95(12) . . ?
N18 Co2 N1 86.41(14) . . ?
N13 Co2 N1 92.22(13) . . ?
N8 Co2 N1 176.54(15) . . ?
N17 Co3 O4 95.53(14) . . ?
N17 Co3 O5 164.58(16) . . ?
O4 Co3 O5 99.83(13) . . ?
N17 Co3 N3 91.51(16) . . ?
O4 Co3 N3 89.41(14) . . ?
O5 Co3 N3 90.00(12) . . ?
N17 Co3 N19 88.46(16) . . ?
O4 Co3 N19 91.00(13) . . ?
O5 Co3 N19 89.92(13) . . ?
N3 Co3 N19 179.60(16) . . ?
N15 N13 N14 110.3(3) . . ?
N15 N13 Co2 127.5(3) . . ?
N14 N13 Co2 121.5(3) . . ?
N6 N4 N5 105.2(3) . . ?
N6 N4 Co2 124.0(3) . . ?
N5 N4 Co2 130.7(3) . . ?
C4 N1 C1 115.3(4) . . ?
C4 N1 Co2 122.9(3) . . ?
C1 N1 Co2 121.4(3) . . ?
N13 N15 C14 103.2(3) . . ?
N4 N6 C7 106.9(4) . . ?
C22 C21 C20 120.8(4) . . ?
N8 N9 C8 103.1(4) . . ?
N19 N3 N2 108.6(3) 7_665 . ?
N19 N3 Co3 120.5(3) 7_665 . ?
N2 N3 Co3 130.9(3) . . ?
N14 N16 C14 104.4(3) . . ?
N10 N11 C8 99.0(3) . . ?
C10 C9 N12 122.8(4) . . ?
N17 C20 C21 123.6(4) . . ?
C16 C15 C18 120.4(4) . . ?
C16 C15 C14 122.0(4) . . ?
C18 C15 C14 117.6(5) . . ?
C4 C5 C3 118.7(4) . . ?
N7 N5 N4 111.2(3) . . ?
N7 N5 Co1 128.2(3) . . ?
N4 N5 Co1 120.2(3) . . ?
N16 N14 N13 109.2(3) . . ?
N16 N14 Co1 120.5(3) . . ?
N13 N14 Co1 129.1(3) . . ?
N20 N19 N3 109.9(3) . 10_646 ?
N20 N19 Co3 129.9(4) . . ?
N3 N19 Co3 119.7(3) 10_646 . ?
N8 N10 N11 109.9(3) . . ?
N8 N10 Co1 129.7(3) . . ?
N11 N10 Co1 120.2(3) . . ?
N5 N7 C7 106.0(4) . . ?
C11 C12 C13 119.2(4) . . ?
N9 N8 N10 113.3(3) . . ?
N9 N8 Co2 124.5(3) . . ?
N10 N8 Co2 121.6(3) . . ?
C2 C3 C5 116.8(4) . . ?
C2 C3 C6 122.1(5) . . ?
C5 C3 C6 121.1(5) . . ?
N15 C14 N16 112.8(4) . . ?
N15 C14 C15 126.8(4) . . ?
N16 C14 C15 120.2(5) . . ?
C16 C24 N18 124.2(4) 48_654 . ?
C22 C23 C19 116.8(4) . . ?
N17 C19 C23 128.6(5) . . ?
C17 C18 C15 113.6(4) . . ?
Co3 O5 Co3 109.57(10) 7_665 . ?
Co3 O5 Co3 109.57(10) 7_665 10_646 ?
Co3 O5 Co3 109.57(10) . 10_646 ?
C19 N17 C20 112.9(4) . . ?
C19 N17 Co3 125.8(4) . . ?
C20 N17 Co3 121.2(3) . . ?
N18 C17 C18 126.1(4) 22_466 . ?
N12 C13 C12 122.0(4) . . ?
C6 N2 N3 104.9(4) . . ?
N1 C4 C5 126.1(4) . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 C8 124.7(5) . 15_466 ?
C23 C22 C8 118.1(5) . 15_466 ?
N19 N20 C6 105.8(4) . 10_646 ?
C3 C2 C1 120.5(4) . . ?
N20 C6 N2 110.4(4) 7_665 . ?
N20 C6 C3 124.2(5) 7_665 . ?
N2 C6 C3 124.5(5) . . ?
C24 N18 C17 115.8(3) . 48_654 ?
C24 N18 Co2 124.7(3) . . ?
C17 N18 Co2 119.1(3) 48_654 . ?
N9 C8 N11 114.6(4) . . ?
N9 C8 C22 130.0(5) . 40_546 ?
N11 C8 C22 115.4(5) . 40_546 ?
C9 C10 C11 123.0(5) . . ?
N7 C7 N6 110.6(4) . . ?
N7 C7 C11 127.3(6) . 15_466 ?
N6 C7 C11 121.9(5) . 15_466 ?
C13 N12 C9 116.7(3) . . ?
C13 N12 Co1 119.8(3) . . ?
C9 N12 Co1 123.6(3) . . ?
C24 C16 C15 119.8(4) 22_466 . ?
N1 C1 C2 122.0(4) . . ?
C12 C11 C7 120.4(5) . 40_546 ?
C12 C11 C10 116.2(5) . . ?
C7 C11 C10 123.3(6) 40_546 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        19.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.021
