# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2178060'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H128 Co16 O64, 8[CH3CN], 8[CH3CN]'
_chemical_formula_sum            'C176 H176 Co16 N16 O64'
_chemical_formula_weight         4482.20
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   29.9250(6)
_cell_length_b                   29.9250(6)
_cell_length_c                   11.2727(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10094.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.141
_shelx_estimated_absorpt_T_min   0.094
_exptl_absorpt_coefficient_mu    10.710
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1683 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28843
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6880
_reflns_number_total             9197
_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 Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.046
_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)+(0.0774P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          
;
Disorder is present in one of the sal ligands and was 
modelled over two positions with the use of restraints
to arrive at a chemically sensible model, improving 
the agreement indices as a result.  
;
_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. Restrained distances
 C29A-C28A = C28A-C27A = C27A-C26A = C26A-C25A = C26-C25 = C27-C26 = C28-C27 =
 C29-C28 = C30-C29 = C30-C25
 1.39 with sigma of 0.02
 C25A-C24 = C25-C24
 1.45 with sigma of 0.02
3. Restrained planarity
 C25A, C26A, C27A, C28A, C29A
 with sigma of 0.1
 C25, C26, C27, C28, C29
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C25) = Uanis(C29) = Uanis(C26) = Uanis(C28) = Uanis(C27) =
Uanis(C25A) = Uanis(C29A) = Uanis(C26A) = Uanis(C28A) = Uanis(C27A)
5. Others
 Sof(H24A)=Sof(C25A)=Sof(C29A)=Sof(H29A)=Sof(C26A)=Sof(H26A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(C25)=Sof(H24)=Sof(C29)=Sof(H29)=Sof(C26)=Sof(H26)=Sof(C28)=Sof(H28)=
 Sof(C27)=Sof(H27)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C2(H2), C22(H22), C23(H23), C15(H15), C16(H16), C10(H10),
 C3(H3), C24(H24), C24(H24A), C19(H19), C29(H29), C7(H7), C20(H20), C21(H21),
 C5(H5), C4(H4), C26(H26), C28(H28), C27(H27), C29A(H29A), C26A(H26A),
 C28A(H28A), C27A(H27A)
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C)
;
_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
Co2 Co 0.08194(2) 0.36972(2) 0.67090(5) 0.03839(14) Uani 1 1 d . . . . .
Co4 Co 0.21573(2) 0.45384(2) 0.57351(5) 0.03949(14) Uani 1 1 d . . . . .
Co3 Co 0.12883(2) 0.46055(2) 0.72187(5) 0.04092(14) Uani 1 1 d . . . . .
Co1 Co 0.01624(2) 0.31333(2) 0.51938(5) 0.04187(15) Uani 1 1 d . . . . .
O9 O 0.10643(6) 0.42523(6) 0.5714(2) 0.0378(5) Uani 1 1 d . . . . .
O4 O 0.01815(6) 0.37255(6) 0.6007(2) 0.0438(5) Uani 1 1 d . . . . .
O12 O 0.18413(6) 0.41749(7) 0.7195(2) 0.0423(5) Uani 1 1 d . . . . .
O15 O 0.24875(6) 0.39616(7) 0.5269(2) 0.0480(6) Uani 1 1 d . . . . .
O16 O 0.32126(6) 0.41411(6) 0.5237(2) 0.0424(5) Uani 1 1 d . . . . .
O1 O 0.01138(7) 0.25279(6) 0.4450(2) 0.0448(5) Uani 1 1 d . . . . .
O7 O 0.08282(7) 0.42125(7) 0.7973(2) 0.0429(5) Uani 1 1 d . . . . .
O13 O 0.17255(6) 0.50194(6) 0.6407(2) 0.0434(5) Uani 1 1 d . . . . .
O10 O 0.16615(6) 0.43559(7) 0.4569(2) 0.0450(5) Uani 1 1 d . . . . .
O5 O 0.02466(7) 0.27269(6) 0.6707(2) 0.0409(5) Uani 1 1 d . . . . .
O11 O 0.14599(7) 0.35289(7) 0.7189(2) 0.0477(6) Uani 1 1 d . . . . .
O14 O 0.08198(7) 0.51324(7) 0.7091(2) 0.0537(6) Uani 1 1 d . . . . .
O6 O 0.05896(7) 0.32188(7) 0.7874(2) 0.0483(6) Uani 1 1 d . . . . .
O3 O -0.05367(7) 0.31541(7) 0.5360(3) 0.0583(7) Uani 1 1 d . . . . .
O2 O 0.00795(9) 0.34164(8) 0.3527(3) 0.0626(7) Uani 1 1 d . . . . .
O8 O 0.14393(8) 0.48551(9) 0.8888(2) 0.0594(7) Uani 1 1 d . . . . .
C31 C 0.12652(9) 0.42356(9) 0.4713(3) 0.0379(7) Uani 1 1 d . . . . .
C8 C 0.03817(10) 0.28624(10) 0.7723(4) 0.0452(8) Uani 1 1 d . . . . .
C12 C -0.01301(9) 0.40396(9) 0.5981(3) 0.0354(7) Uani 1 1 d . . . . .
C32 C 0.10072(10) 0.40786(10) 0.3652(3) 0.0468(8) Uani 1 1 d . . . . .
H32A H 0.1115 0.3783 0.3413 0.070 Uiso 1 1 calc R U . . .
H32B H 0.1049 0.4290 0.2997 0.070 Uiso 1 1 calc R U . . .
H32C H 0.0689 0.4061 0.3852 0.070 Uiso 1 1 calc R U . . .
C14 C -0.03395(10) 0.48150(10) 0.6197(3) 0.0447(8) Uani 1 1 d . . . . .
H14 H -0.0254 0.5117 0.6322 0.054 Uiso 1 1 calc R U . . .
C35 C 0.28895(10) 0.38613(10) 0.5124(3) 0.0435(8) Uani 1 1 d . . . . .
C1 C -0.01028(11) 0.24312(10) 0.3468(3) 0.0454(8) Uani 1 1 d . . . . .
C13 C -0.00162(10) 0.44877(9) 0.6171(3) 0.0405(7) Uani 1 1 d . . . . .
H13 H 0.0288 0.4567 0.6284 0.049 Uiso 1 1 calc R U . . .
C18 C 0.07579(11) 0.46109(12) 0.9812(3) 0.0495(8) Uani 1 1 d . . . . .
C17 C 0.05985(10) 0.43068(10) 0.8944(3) 0.0448(8) Uani 1 1 d . . . . .
C2 C -0.02487(12) 0.19879(11) 0.3269(4) 0.0547(9) Uani 1 1 d . . . . .
H2 H -0.0198 0.1767 0.3859 0.066 Uiso 1 1 calc R U . . .
C30 C 0.17501(12) 0.54527(11) 0.6612(4) 0.0596(8) Uani 1 1 d D . . . .
C22 C 0.01730(10) 0.41093(11) 0.9134(3) 0.0497(9) Uani 1 1 d . . . . .
H22 H 0.0056 0.3903 0.8574 0.060 Uiso 1 1 calc R U . . .
C11 C -0.05832(10) 0.39353(10) 0.5788(4) 0.0491(9) Uani 1 1 d . . . . .
C33 C 0.18111(10) 0.37490(11) 0.7335(3) 0.0462(8) Uani 1 1 d . . . . .
C9 C 0.02774(14) 0.25807(12) 0.8777(3) 0.0616(10) Uani 1 1 d . . . . .
H9A H 0.0039 0.2370 0.8577 0.092 Uiso 1 1 calc R U . . .
H9B H 0.0180 0.2772 0.9433 0.092 Uiso 1 1 calc R U . . .
H9C H 0.0545 0.2415 0.9015 0.092 Uiso 1 1 calc R U . . .
C23 C 0.11759(12) 0.48376(14) 0.9733(4) 0.0611(10) Uani 1 1 d . . . . .
H23 H 0.1264 0.4997 1.0424 0.073 Uiso 1 1 calc R U . . .
C15 C -0.07875(11) 0.47126(10) 0.6045(4) 0.0582(10) Uani 1 1 d . . . . .
H15 H -0.1007 0.4941 0.6078 0.070 Uiso 1 1 calc R U . . .
C16 C -0.09079(10) 0.42818(11) 0.5848(4) 0.0590(11) Uani 1 1 d . . . . .
H16 H -0.1215 0.4210 0.5749 0.071 Uiso 1 1 calc R U . . .
C10 C -0.07504(11) 0.34977(11) 0.5530(4) 0.0619(11) Uani 1 1 d . . . . .
H10 H -0.1066 0.3470 0.5485 0.074 Uiso 1 1 calc R U . . .
C36 C 0.30016(11) 0.33941(11) 0.4769(4) 0.0610(11) Uani 1 1 d . . . . .
H36A H 0.2815 0.3184 0.5216 0.092 Uiso 1 1 calc R U . . .
H36B H 0.3317 0.3335 0.4939 0.092 Uiso 1 1 calc R U . . .
H36C H 0.2946 0.3356 0.3918 0.092 Uiso 1 1 calc R U . . .
C6 C -0.01901(12) 0.27486(12) 0.2570(4) 0.0540(9) Uani 1 1 d . . . . .
C25 C 0.1387(3) 0.5704(3) 0.7044(10) 0.0596(8) Uani 0.608(9) 1 d D . P A 1
C3 C -0.04601(15) 0.18737(13) 0.2246(4) 0.0716(12) Uani 1 1 d . . . . .
H3 H -0.0555 0.1573 0.2143 0.086 Uiso 1 1 calc R U . . .
C24 C 0.09327(12) 0.55277(12) 0.7091(4) 0.0660(12) Uani 1 1 d D . . . .
H24 H 0.0698 0.5742 0.7126 0.079 Uiso 0.608(9) 1 calc R U P A 1
H24A H 0.0709 0.5737 0.7315 0.079 Uiso 0.392(9) 1 calc R U P A 2
C19 C 0.05012(13) 0.46993(14) 1.0829(4) 0.0633(10) Uani 1 1 d . . . . .
H19 H 0.0616 0.4895 1.1418 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2164(3) 0.5673(3) 0.6611(8) 0.0596(8) Uani 0.608(9) 1 d D . P A 1
H29 H 0.2424 0.5508 0.6408 0.071 Uiso 0.608(9) 1 calc R U P A 1
C7 C -0.00706(13) 0.32148(13) 0.2656(4) 0.0624(10) Uani 1 1 d . . . . .
H7 H -0.0112 0.3388 0.1959 0.075 Uiso 1 1 calc R U . . .
C20 C 0.00874(14) 0.45084(15) 1.0993(4) 0.0699(12) Uani 1 1 d . . . . .
H20 H -0.0086 0.4574 1.1676 0.084 Uiso 1 1 calc R U . . .
C21 C -0.00687(13) 0.42171(14) 1.0131(4) 0.0654(11) Uani 1 1 d . . . . .
H21 H -0.0355 0.4086 1.0233 0.078 Uiso 1 1 calc R U . . .
C34 C 0.22248(11) 0.35008(13) 0.7717(4) 0.0654(11) Uani 1 1 d . . . . .
H34A H 0.2486 0.3629 0.7320 0.098 Uiso 1 1 calc R U . . .
H34B H 0.2196 0.3185 0.7500 0.098 Uiso 1 1 calc R U . . .
H34C H 0.2261 0.3527 0.8578 0.098 Uiso 1 1 calc R U . . .
C5 C -0.04048(15) 0.26101(15) 0.1522(4) 0.0723(12) Uani 1 1 d . . . . .
H5 H -0.0456 0.2824 0.0914 0.087 Uiso 1 1 calc R U . . .
C4 C -0.05428(18) 0.21798(16) 0.1344(4) 0.0836(14) Uani 1 1 d . . . . .
H4 H -0.0689 0.2093 0.0633 0.100 Uiso 1 1 calc R U . . .
C26 C 0.1446(2) 0.6162(2) 0.7355(8) 0.0596(8) Uani 0.608(9) 1 d D . P A 1
H26 H 0.1196 0.6331 0.7616 0.071 Uiso 0.608(9) 1 calc R U P A 1
C28 C 0.2207(2) 0.6115(2) 0.6890(9) 0.0596(8) Uani 0.608(9) 1 d D . P A 1
H28 H 0.2490 0.6255 0.6808 0.071 Uiso 0.608(9) 1 calc R U P A 1
C27 C 0.1851(2) 0.6360(2) 0.7284(9) 0.0596(8) Uani 0.608(9) 1 d D . P A 1
H27 H 0.1887 0.6664 0.7504 0.071 Uiso 0.608(9) 1 calc R U P A 1
C25A C 0.1356(5) 0.5708(5) 0.6798(14) 0.0596(8) Uani 0.392(9) 1 d D . P A 2
C29A C 0.2141(5) 0.5676(4) 0.6225(12) 0.0596(8) Uani 0.392(9) 1 d D . P A 2
H29A H 0.2387 0.5509 0.5939 0.071 Uiso 0.392(9) 1 calc R U P A 2
C26A C 0.1382(4) 0.6177(4) 0.6839(11) 0.0596(8) Uani 0.392(9) 1 d D . P A 2
H26A H 0.1120 0.6344 0.7016 0.071 Uiso 0.392(9) 1 calc R U P A 2
C28A C 0.2165(3) 0.6141(3) 0.6263(13) 0.0596(8) Uani 0.392(9) 1 d D . P A 2
H28A H 0.2435 0.6287 0.6049 0.071 Uiso 0.392(9) 1 calc R U P A 2
C27A C 0.1782(3) 0.6403(3) 0.6626(13) 0.0596(8) Uani 0.392(9) 1 d D . P A 2
H27A H 0.1802 0.6718 0.6716 0.071 Uiso 0.392(9) 1 calc R U 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
Co2 O9 2.134(2) . ?
Co2 O4 2.068(2) . ?
Co2 O16 2.207(2) 3 ?
Co2 O7 2.099(2) . ?
Co2 O11 2.055(2) . ?
Co2 O6 2.061(2) . ?
Co4 O12 2.188(2) . ?
Co4 O15 2.057(2) . ?
Co4 O1 2.100(2) 4 ?
Co4 O13 2.077(2) . ?
Co4 O10 2.056(2) . ?
Co4 O5 2.126(2) 4 ?
Co3 O9 2.108(2) . ?
Co3 O12 2.097(2) . ?
Co3 O7 2.000(2) . ?
Co3 O13 2.021(2) . ?
Co3 O14 2.115(2) . ?
Co3 O8 2.075(3) . ?
Co1 O4 1.996(2) . ?
Co1 O16 2.099(2) 3 ?
Co1 O1 2.001(2) . ?
Co1 O5 2.110(2) . ?
Co1 O3 2.101(2) . ?
Co1 O2 2.076(3) . ?
O9 C31 1.279(4) . ?
O4 C12 1.324(3) . ?
O12 C33 1.287(4) . ?
O15 C35 1.251(4) . ?
O16 Co2 2.207(2) 4 ?
O16 Co1 2.098(2) 4 ?
O16 C35 1.285(4) . ?
O1 Co4 2.100(2) 3 ?
O1 C1 1.315(4) . ?
O7 C17 1.323(4) . ?
O13 C30 1.319(4) . ?
O10 C31 1.250(3) . ?
O5 Co4 2.126(2) 3 ?
O5 C8 1.280(4) . ?
O11 C33 1.251(4) . ?
O14 C24 1.230(4) . ?
O6 C8 1.246(4) . ?
O3 C10 1.226(4) . ?
O2 C7 1.237(5) . ?
O8 C23 1.238(4) . ?
C31 C32 1.500(5) . ?
C8 C9 1.490(5) . ?
C12 C13 1.400(4) . ?
C12 C11 1.408(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(4) . ?
C14 C15 1.386(4) . ?
C35 C36 1.493(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.412(5) . ?
C13 H13 0.9500 . ?
C18 C17 1.419(5) . ?
C18 C23 1.425(5) . ?
C18 C19 1.405(5) . ?
C17 C22 1.420(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(6) . ?
C30 C25 1.409(10) . ?
C30 C29 1.402(9) . ?
C30 C25A 1.419(16) . ?
C30 C29A 1.415(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.374(5) . ?
C11 C16 1.423(4) . ?
C11 C10 1.432(4) . ?
C33 C34 1.506(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.357(5) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 C7 1.443(5) . ?
C6 C5 1.407(6) . ?
C25 C24 1.458(9) . ?
C25 C26 1.426(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(6) . ?
C24 H24 0.9500 . ?
C24 H24A 0.9500 . ?
C24 C25A 1.417(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.366(8) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.367(6) . ?
C4 H4 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.352(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.368(8) . ?
C27 H27 0.9500 . ?
C25A C26A 1.406(13) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.392(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.397(11) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.448(11) . ?
C27A H27A 0.9500 . ?

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
O9 Co2 O16 95.60(8) . 3 ?
O4 Co2 O9 94.83(8) . . ?
O4 Co2 O16 77.80(8) . 3 ?
O4 Co2 O7 103.95(8) . . ?
O7 Co2 O9 77.33(8) . . ?
O7 Co2 O16 172.79(8) . 3 ?
O11 Co2 O9 90.50(8) . . ?
O11 Co2 O4 166.40(9) . . ?
O11 Co2 O16 89.24(9) . 3 ?
O11 Co2 O7 89.41(9) . . ?
O11 Co2 O6 88.46(9) . . ?
O6 Co2 O9 171.99(9) . . ?
O6 Co2 O4 87.95(9) . . ?
O6 Co2 O16 92.33(8) . 3 ?
O6 Co2 O7 94.71(9) . . ?
O15 Co4 O12 89.01(9) . . ?
O15 Co4 O1 89.20(9) . 4 ?
O15 Co4 O13 166.74(9) . . ?
O15 Co4 O10 87.73(9) . . ?
O15 Co4 O5 90.03(8) . 4 ?
O1 Co4 O12 173.44(8) 4 . ?
O1 Co4 O5 77.41(9) 4 4 ?
O13 Co4 O12 78.55(8) . . ?
O13 Co4 O1 103.67(8) . 4 ?
O13 Co4 O5 95.81(8) . 4 ?
O10 Co4 O12 92.11(8) . . ?
O10 Co4 O1 94.13(9) . 4 ?
O10 Co4 O13 88.17(8) . . ?
O10 Co4 O5 171.28(9) . 4 ?
O5 Co4 O12 96.28(8) 4 . ?
O9 Co3 O14 96.21(9) . . ?
O12 Co3 O9 86.14(8) . . ?
O12 Co3 O14 168.57(8) . . ?
O7 Co3 O9 80.11(8) . . ?
O7 Co3 O12 100.80(8) . . ?
O7 Co3 O13 176.81(9) . . ?
O7 Co3 O14 90.63(8) . . ?
O7 Co3 O8 88.64(10) . . ?
O13 Co3 O9 98.55(9) . . ?
O13 Co3 O12 81.96(8) . . ?
O13 Co3 O14 86.63(8) . . ?
O13 Co3 O8 92.82(10) . . ?
O8 Co3 O9 168.45(9) . . ?
O8 Co3 O12 93.49(10) . . ?
O8 Co3 O14 86.43(10) . . ?
O4 Co1 O16 81.98(8) . 3 ?
O4 Co1 O1 176.43(9) . . ?
O4 Co1 O5 97.87(9) . . ?
O4 Co1 O3 87.79(8) . . ?
O4 Co1 O2 93.26(10) . . ?
O16 Co1 O5 85.86(8) 3 . ?
O16 Co1 O3 169.59(9) 3 . ?
O1 Co1 O16 100.61(8) . 3 ?
O1 Co1 O5 79.94(9) . . ?
O1 Co1 O3 89.53(9) . . ?
O1 Co1 O2 88.96(10) . . ?
O3 Co1 O5 93.68(9) . . ?
O2 Co1 O16 95.35(10) . 3 ?
O2 Co1 O5 168.86(10) . . ?
O2 Co1 O3 87.11(11) . . ?
Co3 O9 Co2 94.38(9) . . ?
C31 O9 Co2 126.48(17) . . ?
C31 O9 Co3 125.44(18) . . ?
Co1 O4 Co2 99.55(8) . . ?
C12 O4 Co2 133.43(19) . . ?
C12 O4 Co1 126.84(19) . . ?
Co3 O12 Co4 92.59(8) . . ?
C33 O12 Co4 127.9(2) . . ?
C33 O12 Co3 123.46(18) . . ?
C35 O15 Co4 134.2(2) . . ?
Co1 O16 Co2 92.19(8) 4 4 ?
C35 O16 Co2 127.1(2) . 4 ?
C35 O16 Co1 124.04(18) . 4 ?
Co1 O1 Co4 98.81(10) . 3 ?
C1 O1 Co4 135.12(19) . 3 ?
C1 O1 Co1 125.98(19) . . ?
Co3 O7 Co2 98.75(9) . . ?
C17 O7 Co2 135.36(19) . . ?
C17 O7 Co3 125.72(19) . . ?
Co3 O13 Co4 98.22(8) . . ?
C30 O13 Co4 135.3(2) . . ?
C30 O13 Co3 124.0(2) . . ?
C31 O10 Co4 132.7(2) . . ?
Co1 O5 Co4 94.68(10) . 3 ?
C8 O5 Co4 128.28(19) . 3 ?
C8 O5 Co1 125.32(18) . . ?
C33 O11 Co2 133.6(2) . . ?
C24 O14 Co3 122.3(2) . . ?
C8 O6 Co2 132.3(2) . . ?
C10 O3 Co1 123.9(2) . . ?
C7 O2 Co1 124.2(2) . . ?
C23 O8 Co3 123.0(2) . . ?
O9 C31 C32 118.3(3) . . ?
O10 C31 O9 123.3(3) . . ?
O10 C31 C32 118.4(3) . . ?
O5 C8 C9 117.9(3) . . ?
O6 C8 O5 123.4(3) . . ?
O6 C8 C9 118.6(4) . . ?
O4 C12 C13 120.3(2) . . ?
O4 C12 C11 121.6(2) . . ?
C13 C12 C11 118.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
O15 C35 O16 123.7(3) . . ?
O15 C35 C36 118.4(3) . . ?
O16 C35 C36 117.9(3) . . ?
O1 C1 C2 119.5(3) . . ?
O1 C1 C6 123.1(3) . . ?
C6 C1 C2 117.4(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C17 C18 C23 123.9(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 C23 116.2(3) . . ?
O7 C17 C18 122.2(3) . . ?
O7 C17 C22 120.1(3) . . ?
C22 C17 C18 117.7(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
O13 C30 C25 122.8(5) . . ?
O13 C30 C29 120.7(4) . . ?
O13 C30 C25A 120.5(6) . . ?
O13 C30 C29A 117.2(6) . . ?
C29 C30 C25 115.5(6) . . ?
C29A C30 C25A 118.5(9) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 C10 124.8(3) . . ?
C16 C11 C10 116.0(3) . . ?
O12 C33 C34 117.7(3) . . ?
O11 C33 O12 124.3(3) . . ?
O11 C33 C34 117.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C23 C18 128.8(4) . . ?
O8 C23 H23 115.6 . . ?
C18 C23 H23 115.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
O3 C10 C11 128.1(3) . . ?
O3 C10 H10 116.0 . . ?
C11 C10 H10 116.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C6 C7 123.8(4) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C7 117.0(4) . . ?
C30 C25 C24 122.6(7) . . ?
C30 C25 C26 120.2(7) . . ?
C26 C25 C24 117.0(7) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
O14 C24 C25 127.1(5) . . ?
O14 C24 H24 116.4 . . ?
O14 C24 H24A 116.2 . . ?
O14 C24 C25A 127.7(7) . . ?
C25 C24 H24 116.4 . . ?
C25A C24 H24A 116.2 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.6(7) . . ?
C28 C29 H29 118.7 . . ?
O2 C7 C6 127.9(4) . . ?
O2 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 122.9(4) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(6) . . ?
C27 C28 H28 119.4 . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C24 C25A C30 124.9(11) . . ?
C26A C25A C30 119.8(10) . . ?
C26A C25A C24 114.8(11) . . ?
C30 C29A H29A 119.8 . . ?
C28A C29A C30 120.4(11) . . ?
C28A C29A H29A 119.8 . . ?
C25A C26A H26A 119.2 . . ?
C27A C26A C25A 121.6(10) . . ?
C27A C26A H26A 119.2 . . ?
C29A C28A H28A 119.7 . . ?
C29A C28A C27A 120.5(9) . . ?
C27A C28A H28A 119.7 . . ?
C26A C27A C28A 117.7(9) . . ?
C26A C27A H27A 121.2 . . ?
C28A C27A H27A 121.2 . . ?

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
Co2 O9 C31 O10 -115.7(3) . . . . ?
Co2 O9 C31 C32 66.4(3) . . . . ?
Co2 O4 C12 C13 19.4(5) . . . . ?
Co2 O4 C12 C11 -159.3(3) . . . . ?
Co2 O16 C35 O15 106.3(3) 4 . . . ?
Co2 O16 C35 C36 -75.4(4) 4 . . . ?
Co2 O7 C17 C18 161.6(2) . . . . ?
Co2 O7 C17 C22 -19.8(5) . . . . ?
Co2 O11 C33 O12 0.0(6) . . . . ?
Co2 O11 C33 C34 179.1(3) . . . . ?
Co2 O6 C8 O5 -3.0(5) . . . . ?
Co2 O6 C8 C9 178.0(2) . . . . ?
Co4 O12 C33 O11 -105.9(3) . . . . ?
Co4 O12 C33 C34 74.9(4) . . . . ?
Co4 O15 C35 O16 -1.4(6) . . . . ?
Co4 O15 C35 C36 -179.7(3) . . . . ?
Co4 O1 C1 C2 18.8(5) 3 . . . ?
Co4 O1 C1 C6 -159.6(3) 3 . . . ?
Co4 O13 C30 C25 177.4(6) . . . . ?
Co4 O13 C30 C29 -14.1(7) . . . . ?
Co4 O13 C30 C25A 163.7(8) . . . . ?
Co4 O13 C30 C29A 6.1(9) . . . . ?
Co4 O10 C31 O9 8.5(4) . . . . ?
Co4 O10 C31 C32 -173.6(2) . . . . ?
Co4 O5 C8 O6 113.8(3) 3 . . . ?
Co4 O5 C8 C9 -67.2(4) 3 . . . ?
Co3 O9 C31 O10 14.3(4) . . . . ?
Co3 O9 C31 C32 -163.56(19) . . . . ?
Co3 O12 C33 O11 19.8(5) . . . . ?
Co3 O12 C33 C34 -159.4(3) . . . . ?
Co3 O7 C17 C18 -24.2(4) . . . . ?
Co3 O7 C17 C22 154.4(2) . . . . ?
Co3 O13 C30 C25 -24.8(8) . . . . ?
Co3 O13 C30 C29 143.7(5) . . . . ?
Co3 O13 C30 C25A -38.5(9) . . . . ?
Co3 O13 C30 C29A 163.8(7) . . . . ?
Co3 O14 C24 C25 7.3(8) . . . . ?
Co3 O14 C24 C25A 21.8(11) . . . . ?
Co3 O8 C23 C18 8.0(6) . . . . ?
Co1 O4 C12 C13 -154.8(2) . . . . ?
Co1 O4 C12 C11 26.6(5) . . . . ?
Co1 O16 C35 O15 -18.4(5) 4 . . . ?
Co1 O16 C35 C36 159.9(3) 4 . . . ?
Co1 O1 C1 C2 -157.0(2) . . . . ?
Co1 O1 C1 C6 24.6(4) . . . . ?
Co1 O5 C8 O6 -19.6(4) . . . . ?
Co1 O5 C8 C9 159.5(2) . . . . ?
Co1 O3 C10 C11 -8.0(7) . . . . ?
Co1 O2 C7 C6 -4.4(6) . . . . ?
O4 C12 C13 C14 -177.1(3) . . . . ?
O4 C12 C11 C16 175.8(4) . . . . ?
O4 C12 C11 C10 -4.2(6) . . . . ?
O1 C1 C2 C3 -177.8(3) . . . . ?
O1 C1 C6 C7 -3.0(6) . . . . ?
O1 C1 C6 C5 176.9(3) . . . . ?
O7 C17 C22 C21 -178.4(3) . . . . ?
O13 C30 C25 C24 -11.8(12) . . . . ?
O13 C30 C25 C26 174.1(6) . . . . ?
O13 C30 C29 C28 -175.9(6) . . . . ?
O13 C30 C25A C24 17.4(17) . . . . ?
O13 C30 C25A C26A -170.5(8) . . . . ?
O13 C30 C29A C28A 171.2(9) . . . . ?
O14 C24 C25A C30 -9.7(19) . . . . ?
O14 C24 C25A C26A 177.8(7) . . . . ?
C12 C11 C16 C15 2.4(7) . . . . ?
C12 C11 C10 O3 -5.1(8) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C6 C7 O2 -7.6(7) . . . . ?
C1 C6 C5 C4 1.5(7) . . . . ?
C13 C12 C11 C16 -2.9(6) . . . . ?
C13 C12 C11 C10 177.1(4) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C17 C18 C23 O8 9.1(7) . . . . ?
C17 C18 C19 C20 -2.2(6) . . . . ?
C17 C22 C21 C20 -1.3(6) . . . . ?
C2 C1 C6 C7 178.6(4) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C30 C25 C24 O14 21.2(13) . . . . ?
C30 C25 C26 C27 -2.5(12) . . . . ?
C30 C29 C28 C27 5.5(12) . . . . ?
C30 C25A C26A C27A 4.2(15) . . . . ?
C30 C29A C28A C27A -4.0(17) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C23 C18 C17 O7 -0.7(5) . . . . ?
C23 C18 C17 C22 -179.3(3) . . . . ?
C23 C18 C19 C20 178.5(4) . . . . ?
C15 C14 C13 C12 0.4(6) . . . . ?
C16 C11 C10 O3 175.0(5) . . . . ?
C10 C11 C16 C15 -177.6(4) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C5 C4 C3 -0.5(8) . . . . ?
C25 C30 C29 C28 -6.6(12) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C24 C25 C26 C27 -176.9(8) . . . . ?
C24 C25A C26A C27A 177.0(11) . . . . ?
C19 C18 C17 O7 -179.9(3) . . . . ?
C19 C18 C17 C22 1.4(5) . . . . ?
C19 C18 C23 O8 -171.7(4) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C29 C30 C25 C24 179.1(7) . . . . ?
C29 C30 C25 C26 5.0(12) . . . . ?
C29 C28 C27 C26 -2.5(11) . . . . ?
C7 C6 C5 C4 -178.6(4) . . . . ?
C5 C6 C7 O2 172.5(4) . . . . ?
C26 C25 C24 O14 -164.5(6) . . . . ?
C25A C30 C29A C28A 13.1(17) . . . . ?
C25A C26A C27A C28A 5.0(13) . . . . ?
C29A C30 C25A C24 174.7(10) . . . . ?
C29A C30 C25A C26A -13.2(17) . . . . ?
C29A C28A C27A C26A -5.1(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 756 electrons were 
found in a volume of 3428Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[CH3CN], 8[CH3CN] per Asymmetric Unit 
which account for 704 electrons 
per unit cell.
;
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 -0.250 0.250 -0.538 952.7 195.3 '8 CH3CN'
2 0.250 0.750 -0.671 952.7 195.3 '8 CH3CN'
3 0.250 0.250 -0.394 760.7 183.2 '8 CH3CN'
4 0.750 0.750 -0.499 760.7 183.8 '8 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
