# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
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data_aaa_sq
_database_code_depnum_ccdc_archive 'CCDC 2023108'
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H32 Co3 N12 O5, 3(N O3), 4(C H4 O), 5(C4 H9 N O)'
_chemical_formula_sum            'C72 H93 Co3 N20 O23'
_chemical_formula_weight         1783.45
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.375(4)
_cell_length_b                   23.679(5)
_cell_length_c                   20.058(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10152(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.331
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7460.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53493
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5959
_reflns_number_total             9522
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9522
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Co2) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C4) = Uanis(C4')
Uanis(C7) = Uanis(C7')
3. Rigid body (RIGU) restrains
 C19, C20, C21, C22, C23, C24, C25, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Co2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Co2(0.5) N6(0.5) N7(0.5) C4(0.5) H4(0.5) C4'(0.5) H4'(0.5) C5(0.5)
 H5(0.5) C5'(0.5) H5'(0.5) C7(0.5) H7(0.5) C7'(0.5) H7'(0.5) C8(0.5) H8(0.5)
 C8'(0.5) H8'(0.5) C9(0.5) H9(0.5) C9'(0.5) H9'(0.5) C10(0.5) H10(0.5)
 C10'(0.5) H10'(0.5) C12(0.5) H12(0.5) C12'(0.5) H12'(0.5) C13(0.5) H13(0.5)
 C13'(0.5) H13'(0.5) C14(0.5) H14(0.5) C14'(0.5) H14'(0.5) C15(0.5) H15(0.5)
 C15'(0.5) H15'(0.5) C17(0.5) H17(0.5) C17'(0.5) H17'(0.5) C18(0.5) H18(0.5)
 C18'(0.5) H18'(0.5) C21(0.5) H21(0.5) C21A(0.5) H21A(0.5) C22(0.5) H22(0.5)
 C25(0.5) H25(0.5) C26(0.5) H26(0.5) C26A(0.5) H26A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C7(H7), C7'(H7'), C8(H8),
 C8'(H8'), C9(H9), C9'(H9'), C10(H10), C10'(H10'), C12(H12), C12'(H12'),
 C13(H13), C13'(H13'), C14(H14), C14'(H14'), C15(H15), C15'(H15'), C17(H17),
 C17'(H17'), C18(H18), C18'(H18'), C21(H21), C21A(H21A), C22(H22), C25(H25),
 C26(H26), C26A(H26A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.36901(2) 0.82381(2) 0.51218(2) 0.02444(18) Uani 1 1 d . . . . .
Co2 Co 0.61772(11) 0.64256(7) 0.24718(13) 0.1516(12) Uani 0.5 1 d . U P A -1
O2 O 0.43152(14) 0.79617(11) 0.43878(13) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.79233(13) 0.79716(10) 0.04476(13) 0.0414(7) Uani 1 1 d . . . . .
O4 O 0.37202(13) 0.750000 0.56127(13) 0.0127(6) Uani 1 2 d S T P . .
N1 N 0.13410(18) 0.87620(15) 0.7696(2) 0.0656(13) Uani 1 1 d . . . . .
H1 H 0.121121 0.844047 0.755241 0.079 Uiso 1 1 calc R U . . .
N2 N 0.19092(18) 0.95533(14) 0.7784(2) 0.0649(12) Uani 1 1 d . . . . .
N3 N 0.30391(14) 0.85751(11) 0.58633(15) 0.0350(8) Uani 1 1 d . . . . .
N4 N -0.05092(14) 0.85321(12) 0.93142(15) 0.0372(8) Uani 1 1 d . . . . .
N5 N 0.13467(15) 1.09824(12) 0.95470(16) 0.0370(8) Uani 1 1 d . . . . .
N6 N 0.5590(7) 0.6971(5) 0.2835(7) 0.075(4) Uani 0.5 1 d . U P A -1
N7 N 0.6479(8) 0.6961(6) 0.1806(7) 0.089(5) Uani 0.5 1 d . U P A -1
C1 C 0.1832(2) 0.90592(16) 0.7463(2) 0.0586(14) Uani 1 1 d . . . . .
C2 C 0.1087(2) 0.90723(17) 0.8209(2) 0.0545(13) Uani 1 1 d . . . . .
C3 C 0.1454(2) 0.95595(15) 0.8265(2) 0.0482(12) Uani 1 1 d . . . . .
C4 C 0.2671(6) 0.8186(5) 0.6175(8) 0.050(3) Uani 0.5 1 d . . P B 1
H4 H 0.266322 0.781802 0.601424 0.060 Uiso 0.5 1 calc R U P B 1
C4' C 0.2478(7) 0.8331(5) 0.5957(8) 0.050(3) Uani 0.5 1 d . . P B 2
H4' H 0.235453 0.806392 0.564325 0.060 Uiso 0.5 1 calc R U P B 2
C5 C 0.2296(7) 0.8326(8) 0.6742(8) 0.079(5) Uani 0.5 1 d . . P B 1
H5 H 0.210377 0.804715 0.699537 0.094 Uiso 0.5 1 calc R U P B 1
C5' C 0.2080(7) 0.8434(6) 0.6459(6) 0.048(3) Uani 0.5 1 d . . P B 2
H5' H 0.172087 0.821869 0.651902 0.058 Uiso 0.5 1 calc R U P B 2
C6 C 0.2232(2) 0.88870(16) 0.6898(2) 0.0528(12) Uani 1 1 d . . . . .
C7 C 0.2602(8) 0.9276(8) 0.6614(12) 0.058(4) Uani 0.5 1 d . . P B 1
H7 H 0.261889 0.964826 0.676132 0.070 Uiso 0.5 1 calc R U P B 1
C7' C 0.2807(8) 0.9135(8) 0.6781(12) 0.058(4) Uani 0.5 1 d . . P B 2
H7' H 0.294354 0.941670 0.706981 0.070 Uiso 0.5 1 calc R U P B 2
C8 C 0.2974(7) 0.9069(8) 0.6060(8) 0.049(4) Uani 0.5 1 d . . P B 1
H8 H 0.319253 0.934250 0.582138 0.059 Uiso 0.5 1 calc R U P B 1
C8' C 0.3167(7) 0.8990(8) 0.6285(8) 0.051(4) Uani 0.5 1 d . . P B 2
H8' H 0.353624 0.919119 0.622289 0.061 Uiso 0.5 1 calc R U P B 2
C9 C -0.0403(4) 0.9091(3) 0.9126(4) 0.044(2) Uani 0.5 1 d . . P C 1
H9 H -0.069754 0.935625 0.926214 0.053 Uiso 0.5 1 calc R U P C 1
C9' C -0.0035(3) 0.8808(3) 0.9633(4) 0.0340(17) Uani 0.5 1 d . . P C 2
H9' H -0.007004 0.888414 1.008641 0.041 Uiso 0.5 1 calc R U P C 2
C10 C 0.0081(4) 0.9282(3) 0.8769(4) 0.048(2) Uani 0.5 1 d . . P C 1
H10 H 0.011310 0.965784 0.864126 0.057 Uiso 0.5 1 calc R U P C 1
C10' C 0.0481(4) 0.8973(3) 0.9305(4) 0.0394(19) Uani 0.5 1 d . . P C 2
H10' H 0.080056 0.915385 0.953559 0.047 Uiso 0.5 1 calc R U P C 2
C11 C 0.0546(2) 0.88724(17) 0.8596(2) 0.0494(11) Uani 1 1 d . . . . .
C12 C 0.0392(5) 0.8338(3) 0.8646(5) 0.048(3) Uani 0.5 1 d . . P C 1
H12 H 0.062863 0.806572 0.842676 0.058 Uiso 0.5 1 calc R U P C 1
C12' C 0.0093(5) 0.8522(4) 0.8356(5) 0.044(2) Uani 0.5 1 d . . P C 2
H12' H 0.013925 0.838233 0.792560 0.053 Uiso 0.5 1 calc R U P C 2
C13 C -0.0099(4) 0.8182(3) 0.9008(5) 0.042(2) Uani 0.5 1 d . . P C 1
H13 H -0.016679 0.779646 0.905632 0.050 Uiso 0.5 1 calc R U P C 1
C13' C -0.0421(5) 0.8366(3) 0.8707(4) 0.040(2) Uani 0.5 1 d . . P C 2
H13' H -0.071662 0.813307 0.850651 0.048 Uiso 0.5 1 calc R U P C 2
C14 C 0.1886(4) 1.0733(3) 0.9422(4) 0.041(2) Uani 0.5 1 d . . P D 1
H14 H 0.224218 1.086463 0.963950 0.049 Uiso 0.5 1 calc R U P D 1
C14' C 0.1495(4) 1.1035(3) 0.8851(4) 0.050(2) Uani 0.5 1 d . . P D 2
H14' H 0.156469 1.139612 0.868427 0.060 Uiso 0.5 1 calc R U P D 2
C15 C 0.1947(4) 1.0290(3) 0.8988(5) 0.054(2) Uani 0.5 1 d . . P D 1
H15 H 0.234168 1.015545 0.887523 0.065 Uiso 0.5 1 calc R U P D 1
C15' C 0.1540(5) 1.0601(4) 0.8427(4) 0.059(3) Uani 0.5 1 d . . P D 2
H15' H 0.164976 1.065003 0.798246 0.071 Uiso 0.5 1 calc R U P D 2
C16 C 0.14028(19) 1.00385(17) 0.8710(2) 0.0466(11) Uani 1 1 d . . . . .
C17 C 0.0826(4) 1.0270(3) 0.8919(4) 0.0394(19) Uani 0.5 1 d . . P D 1
H17 H 0.044792 1.011120 0.878535 0.047 Uiso 0.5 1 calc R U P D 1
C17' C 0.1242(4) 1.0008(3) 0.9317(4) 0.052(3) Uani 0.5 1 d . . P D 2
H17' H 0.112348 0.966159 0.949409 0.062 Uiso 0.5 1 calc R U P D 2
C18 C 0.0842(4) 1.0737(3) 0.9327(4) 0.0340(17) Uani 0.5 1 d . . P D 1
H18 H 0.045985 1.089065 0.945624 0.041 Uiso 0.5 1 calc R U P D 1
C18' C 0.1240(4) 1.0486(3) 0.9724(4) 0.0375(19) Uani 0.5 1 d . . P D 2
H18' H 0.115023 1.042938 1.017217 0.045 Uiso 0.5 1 calc R U P D 2
C19 C 0.4499(2) 0.750000 0.4195(2) 0.0285(11) Uani 1 2 d S T P . .
C20 C 0.4963(3) 0.750000 0.3638(3) 0.0411(14) Uani 1 2 d S TU P . .
C21 C 0.5147(8) 0.6975(7) 0.3343(9) 0.053(4) Uani 0.5 1 d . U P A -1
H21 H 0.497082 0.663778 0.349010 0.063 Uiso 0.5 1 calc R U P A -1
C21A C 0.5290(10) 0.7913(9) 0.3452(11) 0.079(7) Uani 0.5 1 d . U P A -1
H21A H 0.522265 0.826149 0.365232 0.095 Uiso 0.5 1 calc R U P A -1
C22 C 0.5744(8) 0.7872(7) 0.2965(8) 0.062(4) Uani 0.5 1 d . U P A -1
H22 H 0.600225 0.818523 0.290951 0.075 Uiso 0.5 1 calc R U P A -1
C23 C 0.5836(4) 0.750000 0.2627(5) 0.088(3) Uani 1 2 d S TU P . .
C24 C 0.6280(5) 0.750000 0.2110(5) 0.094(3) Uani 1 2 d S TU P A .
C25 C 0.6583(7) 0.7883(6) 0.2007(6) 0.055(3) Uani 0.5 1 d . U P A -1
H25 H 0.654194 0.818863 0.229393 0.065 Uiso 0.5 1 calc R U P A -1
C26 C 0.6941(10) 0.6916(8) 0.1263(9) 0.094(6) Uani 0.5 1 d . U P A -1
H26 H 0.704636 0.658901 0.103092 0.112 Uiso 0.5 1 calc R U P A -1
C26A C 0.7020(7) 0.7936(6) 0.1477(6) 0.052(3) Uani 0.5 1 d . U P A -1
H26A H 0.716900 0.829217 0.136246 0.063 Uiso 0.5 1 calc R U P A -1
C27 C 0.7215(3) 0.750000 0.1153(3) 0.0461(14) Uani 1 2 d S TU P . .
C28 C 0.7742(2) 0.750000 0.0640(2) 0.0323(12) Uani 1 2 d S T P A .


_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 2.093(3) . ?
Co1 O3 2.095(3) 6_556 ?
Co1 O4 2.0071(14) . ?
Co1 N3 2.188(3) . ?
Co1 N4 2.167(3) 6_657 ?
Co1 N5 2.178(3) 2_574 ?
Co2 N6 1.944(14) . ?
Co2 N7 1.951(15) . ?
O2 C19 1.225(3) . ?
O3 C28 1.243(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.348(5) . ?
N1 C2 1.375(5) . ?
N2 C1 1.346(5) . ?
N2 C3 1.369(5) . ?
N3 C4 1.364(15) . ?
N3 C4' 1.344(16) . ?
N3 C8 1.243(18) . ?
N3 C8' 1.325(16) . ?
N4 C9 1.394(8) . ?
N4 C9' 1.366(7) . ?
N4 C13 1.354(9) . ?
N4 C13' 1.294(9) . ?
N5 C14 1.319(8) . ?
N5 C14' 1.436(8) . ?
N5 C18 1.303(8) . ?
N5 C18' 1.248(8) . ?
N6 C21 1.39(2) . ?
N6 C23 1.421(14) . ?
N7 C24 1.476(14) . ?
N7 C26 1.48(2) . ?
C1 C6 1.476(5) . ?
C2 C3 1.400(5) . ?
C2 C11 1.472(5) . ?
C3 C16 1.448(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.43(2) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.34(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(18) . ?
C5' H5' 0.9300 . ?
C5' C6 1.424(14) . ?
C6 C7 1.34(2) . ?
C6 C7' 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.45(3) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.30(3) . ?
C8 H8 0.9300 . ?
C8' H8' 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.336(10) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.342(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.432(8) . ?
C10' H10' 0.9300 . ?
C10' C11 1.448(8) . ?
C11 C12 1.312(9) . ?
C11 C12' 1.363(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.328(11) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.357(12) . ?
C13 H13 0.9300 . ?
C13' H13' 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.370(10) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.338(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.421(9) . ?
C15' H15' 0.9300 . ?
C15' C16 1.477(10) . ?
C16 C17 1.413(8) . ?
C16 C17' 1.266(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(10) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.395(11) . ?
C18 H18 0.9300 . ?
C18' H18' 0.9300 . ?
C19 C20 1.493(7) . ?
C20 C21 1.432(16) . ?
C20 C21A 1.26(2) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22 1.38(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.129(18) . ?
C23 C24 1.406(11) . ?
C24 C25 1.133(16) . ?
C25 H25 0.9300 . ?
C25 C26A 1.42(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.518(18) . ?
C26A H26A 0.9300 . ?
C26A C27 1.289(14) . ?
C27 C28 1.526(7) . ?

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 91.25(12) . 6_556 ?
O2 Co1 N3 176.72(10) . . ?
O2 Co1 N4 87.90(12) . 6_657 ?
O2 Co1 N5 85.16(11) . 2_574 ?
O3 Co1 N3 89.02(11) 6_556 . ?
O3 Co1 N4 178.19(11) 6_556 6_657 ?
O3 Co1 N5 86.47(11) 6_556 2_574 ?
O4 Co1 O2 93.00(10) . . ?
O4 Co1 O3 91.73(10) . 6_556 ?
O4 Co1 N3 90.26(11) . . ?
O4 Co1 N4 89.91(11) . 6_657 ?
O4 Co1 N5 177.40(11) . 2_574 ?
N4 Co1 N3 91.74(12) 6_657 . ?
N4 Co1 N5 91.87(12) 6_657 2_574 ?
N5 Co1 N3 91.59(12) 2_574 . ?
N6 Co2 N7 92.2(6) . . ?
C19 O2 Co1 134.9(3) . . ?
C28 O3 Co1 133.1(3) . 6_656 ?
Co1 O4 Co1 121.10(13) 7_575 . ?
C1 N1 H1 126.6 . . ?
C1 N1 C2 106.7(3) . . ?
C2 N1 H1 126.6 . . ?
C1 N2 C3 105.1(3) . . ?
C4 N3 Co1 115.7(6) . . ?
C4' N3 Co1 120.3(7) . . ?
C8 N3 Co1 129.1(8) . . ?
C8 N3 C4 115.2(10) . . ?
C8' N3 Co1 125.0(8) . . ?
C8' N3 C4' 114.5(11) . . ?
C9 N4 Co1 125.1(4) . 6_557 ?
C13 N4 Co1 123.5(4) . 6_557 ?
C13 N4 C9 110.7(5) . . ?
C13' N4 C9' 118.6(6) . . ?
C14 N5 Co1 120.7(4) . 2_575 ?
C18 N5 Co1 121.8(4) . 2_575 ?
C18 N5 C14 117.5(5) . . ?
C18' N5 C14' 113.4(5) . . ?
C21 N6 Co2 135.9(12) . . ?
C21 N6 C23 117.5(12) . . ?
C23 N6 Co2 103.7(8) . . ?
C24 N7 Co2 100.6(8) . . ?
C26 N7 Co2 132.8(12) . . ?
C26 N7 C24 124.1(13) . . ?
N1 C1 C6 125.0(3) . . ?
N2 C1 N1 112.5(3) . . ?
N2 C1 C6 122.5(3) . . ?
N1 C2 C3 106.2(3) . . ?
N1 C2 C11 122.2(4) . . ?
C3 C2 C11 131.6(4) . . ?
N2 C3 C2 109.4(3) . . ?
N2 C3 C16 119.8(3) . . ?
C2 C3 C16 130.7(4) . . ?
N3 C4 H4 118.9 . . ?
N3 C4 C5 122.1(12) . . ?
C5 C4 H4 118.9 . . ?
N3 C4' H4' 116.9 . . ?
C5' C4' N3 126.3(14) . . ?
C5' C4' H4' 116.9 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.5(14) . . ?
C6 C5 H5 121.2 . . ?
C4' C5' H5' 121.4 . . ?
C4' C5' C6 117.2(13) . . ?
C6 C5' H5' 121.4 . . ?
C5 C6 C1 120.1(8) . . ?
C5' C6 C1 123.4(7) . . ?
C7 C6 C1 118.5(10) . . ?
C7 C6 C5 120.6(11) . . ?
C7' C6 C1 121.8(10) . . ?
C7' C6 C5' 114.7(12) . . ?
C6 C7 H7 122.7 . . ?
C6 C7 C8 114.6(16) . . ?
C8 C7 H7 122.7 . . ?
C6 C7' H7' 118.6 . . ?
C8' C7' C6 122.8(19) . . ?
C8' C7' H7' 118.6 . . ?
N3 C8 C7 128.4(15) . . ?
N3 C8 H8 115.8 . . ?
C7 C8 H8 115.8 . . ?
N3 C8' H8' 118.0 . . ?
C7' C8' N3 124.1(17) . . ?
C7' C8' H8' 118.0 . . ?
N4 C9 H9 116.9 . . ?
C10 C9 N4 126.2(7) . . ?
C10 C9 H9 116.9 . . ?
N4 C9' H9' 119.4 . . ?
C10' C9' N4 121.3(7) . . ?
C10' C9' H9' 119.4 . . ?
C9 C10 H10 122.0 . . ?
C9 C10 C11 116.1(7) . . ?
C11 C10 H10 122.0 . . ?
C9' C10' H10' 119.6 . . ?
C9' C10' C11 120.9(6) . . ?
C11 C10' H10' 119.6 . . ?
C10 C11 C2 117.2(4) . . ?
C10' C11 C2 122.8(5) . . ?
C12 C11 C2 123.2(5) . . ?
C12 C11 C10 117.4(6) . . ?
C12' C11 C2 124.6(5) . . ?
C12' C11 C10' 112.2(6) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12' H12' 118.0 . . ?
C13' C12' C11 123.9(8) . . ?
C13' C12' H12' 118.0 . . ?
N4 C13 H13 116.9 . . ?
C12 C13 N4 126.2(7) . . ?
C12 C13 H13 116.9 . . ?
N4 C13' C12' 121.6(8) . . ?
N4 C13' H13' 119.2 . . ?
C12' C13' H13' 119.2 . . ?
N5 C14 H14 118.5 . . ?
N5 C14 C15 123.1(7) . . ?
C15 C14 H14 118.5 . . ?
N5 C14' H14' 117.7 . . ?
C15' C14' N5 124.5(7) . . ?
C15' C14' H14' 117.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C14' C15' H15' 122.1 . . ?
C14' C15' C16 115.7(7) . . ?
C16 C15' H15' 122.1 . . ?
C3 C16 C15' 117.0(5) . . ?
C15 C16 C3 120.5(5) . . ?
C17 C16 C3 123.5(5) . . ?
C17 C16 C15 115.9(5) . . ?
C17' C16 C3 124.7(5) . . ?
C17' C16 C15' 118.3(5) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(7) . . ?
C18 C17 H17 121.1 . . ?
C16 C17' H17' 119.4 . . ?
C16 C17' C18' 121.1(7) . . ?
C18' C17' H17' 119.4 . . ?
N5 C18 C17 125.4(7) . . ?
N5 C18 H18 117.3 . . ?
C17 C18 H18 117.3 . . ?
N5 C18' C17' 126.7(7) . . ?
N5 C18' H18' 116.7 . . ?
C17' C18' H18' 116.7 . . ?
O2 C19 O2 126.5(5) . 7_575 ?
O2 C19 C20 116.7(2) . . ?
O2 C19 C20 116.7(2) 7_575 . ?
C21 C20 C19 119.4(7) . . ?
C21A C20 C19 126.2(11) . . ?
C21A C20 C21 113.5(9) . . ?
N6 C21 C20 119.6(14) . . ?
N6 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21A H21A 118.4 . . ?
C20 C21A C22 123.2(19) . . ?
C22 C21A H21A 118.4 . . ?
C21A C22 H22 116.5 . . ?
C23 C22 C21A 126.9(18) . . ?
C23 C22 H22 116.5 . . ?
C22 C23 N6 116.6(9) . . ?
C22 C23 C24 124.1(10) . . ?
C24 C23 N6 117.8(6) . . ?
C23 C24 N7 119.9(6) . . ?
C25 C24 N7 116.9(9) . . ?
C25 C24 C23 121.4(8) . . ?
C24 C25 H25 117.1 . . ?
C24 C25 C26A 125.7(13) . . ?
C26A C25 H25 117.1 . . ?
N7 C26 H26 126.3 . . ?
N7 C26 C27 107.4(13) . . ?
C27 C26 H26 126.3 . . ?
C25 C26A H26A 119.4 . . ?
C27 C26A C25 121.2(12) . . ?
C27 C26A H26A 119.4 . . ?
C26 C27 C28 112.5(8) . . ?
C26A C27 C26 122.2(8) . . ?
C26A C27 C28 125.3(7) . . ?
O3 C28 O3 127.8(5) 7_575 . ?
O3 C28 C27 116.1(2) 7_575 . ?
O3 C28 C27 116.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C19 O2 4.2(9) . . . 7_575 ?
Co1 O2 C19 C20 180.0(3) . . . . ?
Co1 O3 C28 O3 -13.1(9) 6_656 . . 7_575 ?
Co1 O3 C28 C27 169.6(3) 6_656 . . . ?
Co1 N3 C4 C5 169.8(10) . . . . ?
Co1 N3 C4' C5' 168.6(9) . . . . ?
Co1 N3 C8 C7 -170.8(10) . . . . ?
Co1 N3 C8' C7' -170.3(11) . . . . ?
Co1 N4 C9 C10 -178.8(7) 6_557 . . . ?
Co1 N4 C9' C10' 176.9(6) 6_557 . . . ?
Co1 N4 C13 C12 178.6(9) 6_557 . . . ?
Co1 N4 C13' C12' -176.7(7) 6_557 . . . ?
Co1 N5 C14 C15 -170.5(6) 2_575 . . . ?
Co1 N5 C14' C15' 179.7(8) 2_575 . . . ?
Co1 N5 C18 C17 174.8(6) 2_575 . . . ?
Co1 N5 C18' C17' 176.5(7) 2_575 . . . ?
Co2 N6 C21 C20 156.4(11) . . . . ?
Co2 N6 C23 C22 -149.7(13) . . . . ?
Co2 N6 C23 C24 16.8(13) . . . . ?
Co2 N7 C24 C23 -15.7(14) . . . . ?
Co2 N7 C24 C25 148.8(12) . . . . ?
Co2 N7 C26 C27 -151.6(12) . . . . ?
O2 C19 C20 C21 2.6(12) 7_575 . . . ?
O2 C19 C20 C21 -173.5(10) . . . . ?
O2 C19 C20 C21A -166.2(12) 7_575 . . . ?
O2 C19 C20 C21A 17.7(14) . . . . ?
N1 C1 C6 C5 -26.6(11) . . . . ?
N1 C1 C6 C5' 11.2(10) . . . . ?
N1 C1 C6 C7 164.0(9) . . . . ?
N1 C1 C6 C7' -164.5(9) . . . . ?
N1 C2 C3 N2 1.7(6) . . . . ?
N1 C2 C3 C16 179.1(5) . . . . ?
N1 C2 C11 C10 -139.7(6) . . . . ?
N1 C2 C11 C10' 143.4(6) . . . . ?
N1 C2 C11 C12 23.1(10) . . . . ?
N1 C2 C11 C12' -28.6(9) . . . . ?
N2 C1 C6 C5 156.5(9) . . . . ?
N2 C1 C6 C5' -165.8(8) . . . . ?
N2 C1 C6 C7 -12.9(11) . . . . ?
N2 C1 C6 C7' 18.6(11) . . . . ?
N2 C3 C16 C15 -42.2(8) . . . . ?
N2 C3 C16 C15' 35.8(8) . . . . ?
N2 C3 C16 C17 140.5(6) . . . . ?
N2 C3 C16 C17' -145.1(7) . . . . ?
N3 C4 C5 C6 11.0(19) . . . . ?
N3 C4' C5' C6 7.2(17) . . . . ?
N4 C9 C10 C11 -3.3(13) . . . . ?
N4 C9' C10' C11 1.3(11) . . . . ?
N5 C14 C15 C16 -7.4(12) . . . . ?
N5 C14' C15' C16 2.1(14) . . . . ?
N6 C23 C24 N7 -0.6(17) . . . . ?
N6 C23 C24 C25 -164.5(13) . . . . ?
N7 C24 C25 C26A 19(2) . . . . ?
N7 C26 C27 C26A -3.4(17) . . . . ?
N7 C26 C27 C28 175.2(11) . . . . ?
C1 N1 C2 C3 -0.3(6) . . . . ?
C1 N1 C2 C11 -178.7(5) . . . . ?
C1 N2 C3 C2 -2.4(6) . . . . ?
C1 N2 C3 C16 179.9(5) . . . . ?
C1 C6 C7 C8 -179.6(9) . . . . ?
C1 C6 C7' C8' -179.9(12) . . . . ?
C2 N1 C1 N2 -1.2(6) . . . . ?
C2 N1 C1 C6 -178.4(5) . . . . ?
C2 C3 C16 C15 140.6(7) . . . . ?
C2 C3 C16 C15' -141.4(7) . . . . ?
C2 C3 C16 C17 -36.7(9) . . . . ?
C2 C3 C16 C17' 37.7(10) . . . . ?
C2 C11 C12 C13 179.4(9) . . . . ?
C2 C11 C12' C13' -176.3(8) . . . . ?
C3 N2 C1 N1 2.2(6) . . . . ?
C3 N2 C1 C6 179.5(5) . . . . ?
C3 C2 C11 C10 42.5(9) . . . . ?
C3 C2 C11 C10' -34.4(9) . . . . ?
C3 C2 C11 C12 -154.8(8) . . . . ?
C3 C2 C11 C12' 153.5(7) . . . . ?
C3 C16 C17 C18 -177.9(6) . . . . ?
C3 C16 C17' C18' 176.1(7) . . . . ?
C4 N3 C8 C7 6.1(17) . . . . ?
C4 C5 C6 C1 177.8(9) . . . . ?
C4 C5 C6 C7 -13.0(19) . . . . ?
C4' N3 C8' C7' 4.3(19) . . . . ?
C4' C5' C6 C1 178.6(8) . . . . ?
C4' C5' C6 C7' -5.5(15) . . . . ?
C5 C6 C7 C8 11.0(18) . . . . ?
C5' C6 C7' C8' 4.1(19) . . . . ?
C6 C7 C8 N3 -8(2) . . . . ?
C6 C7' C8' N3 -4(2) . . . . ?
C8 N3 C4 C5 -7.4(15) . . . . ?
C8' N3 C4' C5' -6.3(15) . . . . ?
C9 N4 C13 C12 8.2(13) . . . . ?
C9 C10 C11 C2 -179.4(6) . . . . ?
C9 C10 C11 C12 16.8(12) . . . . ?
C9' N4 C13' C12' -8.7(12) . . . . ?
C9' C10' C11 C2 176.6(6) . . . . ?
C9' C10' C11 C12' -10.5(10) . . . . ?
C10 C11 C12 C13 -17.9(15) . . . . ?
C10' C11 C12' C13' 10.9(13) . . . . ?
C11 C2 C3 N2 179.8(5) . . . . ?
C11 C2 C3 C16 -2.8(10) . . . . ?
C11 C12 C13 N4 5.0(18) . . . . ?
C11 C12' C13' N4 -1.7(16) . . . . ?
C13 N4 C9 C10 -8.6(11) . . . . ?
C13' N4 C9' C10' 8.8(10) . . . . ?
C14 N5 C18 C17 -6.8(10) . . . . ?
C14 C15 C16 C3 -178.3(6) . . . . ?
C14 C15 C16 C17 -0.7(11) . . . . ?
C14' N5 C18' C17' -1.3(11) . . . . ?
C14' C15' C16 C3 -179.3(8) . . . . ?
C14' C15' C16 C17' 1.6(13) . . . . ?
C15 C16 C17 C18 4.6(10) . . . . ?
C15' C16 C17' C18' -4.9(13) . . . . ?
C16 C17 C18 N5 -1.0(12) . . . . ?
C16 C17' C18' N5 5.1(15) . . . . ?
C18 N5 C14 C15 11.1(10) . . . . ?
C18' N5 C14' C15' -2.3(12) . . . . ?
C19 C20 C21 N6 -178.5(12) . . . . ?
C19 C20 C21A C22 175.0(13) . . . . ?
C20 C21A C22 C23 9(3) . . . . ?
C21 N6 C23 C22 14.0(19) . . . . ?
C21 N6 C23 C24 -179.4(13) . . . . ?
C21 C20 C21A C22 5.6(19) . . . . ?
C21A C20 C21 N6 -8.3(16) . . . . ?
C21A C22 C23 N6 -19(2) . . . . ?
C21A C22 C23 C24 175.5(14) . . . . ?
C22 C23 C24 N7 164.8(15) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 N6 C21 C20 -1(2) . . . . ?
C23 C24 C25 C26A -176.6(11) . . . . ?
C24 N7 C26 C27 7(2) . . . . ?
C24 C25 C26A C27 -16(2) . . . . ?
C25 C26A C27 C26 6.7(16) . . . . ?
C25 C26A C27 C28 -171.7(10) . . . . ?
C26 N7 C24 C23 -179.9(14) . . . . ?
C26 N7 C24 C25 -15(2) . . . . ?
C26 C27 C28 O3 -8.3(11) . . . 7_575 ?
C26 C27 C28 O3 169.3(9) . . . . ?
C26A C27 C28 O3 -12.1(11) . . . . ?
C26A C27 C28 O3 170.2(9) . . . 7_575 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.268 0.742 0.150 6043 337 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
