# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_ot220_1
_database_code_depnum_ccdc_archive 'CCDC 1996148'
loop_
_audit_author_name
_audit_author_address
'Shane Telfer'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Co5 N4 O20'
_chemical_formula_sum            'C32 H26 Co5 N4 O20'
_chemical_formula_weight         1081.22
_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'
H H 0.0000 0.0000 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.22(3)
_cell_length_b                   11.136(5)
_cell_length_c                   21.807(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.17(5)
_cell_angle_gamma                90
_cell_volume                     8529(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.26
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    15.633
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19501
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        44.641
_diffrn_reflns_theta_max         44.641
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2600
_reflns_number_total             3333
_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       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_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         0.491
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+141.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O36)
\\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
3. Rigid body (RIGU) restrains
 O23, O25, N29, C27, C21, C28, C18, C20, C24, C22, C26, O19, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O59, O58, N56, C54, C50, C57, C52, C51, C55, C53, C48, O49, O47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O46, O45, N43, C40, C44, C39, C41, C37, C38, C42, C35, O34, O36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O31, O32, O10, N14, C13, C9, C12, C11, C15, C17, C16, C30, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Rotating group:
 O61(H61A,H61B), O60(H60A,H60B)
4.b Ternary CH refined with riding coordinates:
 O33(H33), O2(H2)
4.c Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B), N56(H56A,H56B), N43(H43A,H43B), N29(H29A,H29B)
4.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C40(H40), C15(H15), C17(H17), C21(H21), C28(H28), C38(H38),
 C42(H42), C26(H26), C51(H51), C55(H55), C53(H53)
;
_atom_sites_solution_hydrogens   mixed
_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
Co5 Co 0.32572(4) -0.07899(14) 0.73975(7) 0.0150(5) Uani 1 1 d . . . . .
Co6 Co 0.42947(4) -0.25424(14) 0.50541(7) 0.0145(5) Uani 1 1 d . . . . .
Co3 Co 0.40212(4) 0.77895(15) 0.68021(8) 0.0175(6) Uani 1 1 d . . . . .
Co4 Co 0.37129(4) 0.05394(15) 0.62712(8) 0.0210(6) Uani 1 1 d . . . . .
Co1 Co 0.36064(5) 0.61534(17) 0.56431(9) 0.0324(6) Uani 1 1 d . . . . .
O31 O 0.38887(18) 0.0069(6) 0.5432(3) 0.0191(18) Uani 1 1 d . U . . .
O32 O 0.43823(18) -0.0732(6) 0.5030(3) 0.0200(18) Uani 1 1 d . U . . .
O19 O 0.44583(17) -0.1065(7) 0.6607(3) 0.0242(18) Uani 1 1 d . U . . .
O33 O 0.35655(17) -0.1000(6) 0.6627(3) 0.0200(19) Uani 1 1 d . . . . .
H33 H 0.3392 -0.1384 0.6315 0.030 Uiso 1 1 calc R U . . .
O2 O 0.39578(17) 0.7468(6) 0.5829(3) 0.022(2) Uani 1 1 d . . . . .
H2 H 0.3789 0.8140 0.5709 0.033 Uiso 1 1 calc R U . . .
O36 O 0.31617(18) 0.1021(6) 0.7306(3) 0.0262(19) Uani 1 1 d . U . . .
O46 O 0.36624(19) 0.6413(6) 0.6973(3) 0.0255(19) Uani 1 1 d . U . . .
O45 O 0.32180(19) 0.7352(6) 0.7457(3) 0.0277(19) Uani 1 1 d . U . . .
O7 O 0.42669(18) 0.0826(6) 0.6605(3) 0.0239(18) Uani 1 1 d . U . . .
O10 O 0.42818(18) 0.5597(6) 0.5036(3) 0.0238(18) Uani 1 1 d . U . . .
O34 O 0.3529(2) 0.1978(6) 0.6683(4) 0.038(2) Uani 1 1 d . U . . .
O23 O 0.58413(18) -0.1742(7) 0.7274(3) 0.0267(19) Uani 1 1 d . U . . .
O25 O 0.62370(19) -0.0260(6) 0.7101(3) 0.030(2) Uani 1 1 d . U . . .
O8 O 0.3908(2) 0.4648(6) 0.5647(3) 0.033(2) Uani 1 1 d . U . . .
O59 O 0.11975(19) 0.7245(6) 0.5506(3) 0.030(2) Uani 1 1 d . U . . .
O58 O 0.16135(19) 0.8599(7) 0.5240(3) 0.036(2) Uani 1 1 d . U . . .
O47 O 0.3120(2) 0.5673(7) 0.5899(3) 0.041(2) Uani 1 1 d . U . . .
O49 O 0.3018(2) 0.7635(8) 0.5838(4) 0.041(2) Uani 1 1 d . U . . .
N14 N 0.5190(2) 0.2636(7) 0.4324(4) 0.018(2) Uani 1 1 d . U . . .
H14A H 0.5190 0.3336 0.4127 0.021 Uiso 1 1 calc R U . . .
H14B H 0.5203 0.2060 0.4044 0.021 Uiso 1 1 calc R U . . .
O61 O 0.4451(2) 0.6478(7) 0.6931(4) 0.056(3) Uani 1 1 d . . . . .
H61A H 0.4510 0.6055 0.7262 0.084 Uiso 1 1 d R U . . .
H61B H 0.4611 0.6236 0.6670 0.084 Uiso 1 1 d R U . . .
N56 N 0.1942(2) 0.4035(8) 0.6691(4) 0.028(2) Uani 1 1 d . U . . .
H56A H 0.2151 0.3583 0.6727 0.034 Uiso 1 1 calc R U . . .
H56B H 0.1767 0.3617 0.6467 0.034 Uiso 1 1 calc R U . . .
N43 N 0.2323(2) 0.4188(7) 0.8139(4) 0.022(2) Uani 1 1 d . U . . .
H43A H 0.2332 0.4826 0.8386 0.026 Uiso 1 1 calc R U . . .
H43B H 0.2328 0.3543 0.8381 0.026 Uiso 1 1 calc R U . . .
N29 N 0.5463(2) 0.2810(7) 0.5839(4) 0.019(2) Uani 1 1 d . U . . .
H29A H 0.5624 0.3272 0.6066 0.023 Uiso 1 1 calc R U . . .
H29B H 0.5249 0.3229 0.5769 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4837(3) 0.2523(9) 0.4597(4) 0.009(2) Uani 1 1 d . U . . .
C9 C 0.4166(3) 0.4684(10) 0.5276(5) 0.017(2) Uani 1 1 d . U . . .
C12 C 0.4671(3) 0.3543(10) 0.4786(5) 0.017(2) Uani 1 1 d . U . . .
H12 H 0.4784 0.4280 0.4711 0.021 Uiso 1 1 calc R U . . .
C40 C 0.2847(3) 0.5256(9) 0.7720(5) 0.016(2) Uani 1 1 d . U . . .
H40 H 0.2754 0.5975 0.7867 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4336(3) 0.3515(9) 0.5092(5) 0.013(2) Uani 1 1 d . U . . .
C15 C 0.4679(3) 0.1415(9) 0.4718(4) 0.014(2) Uani 1 1 d . U . . .
H15 H 0.4792 0.0713 0.4588 0.017 Uiso 1 1 calc R U . . .
C44 C 0.3366(3) 0.6441(10) 0.7265(5) 0.015(2) Uani 1 1 d . U . . .
C27 C 0.5375(3) 0.1792(10) 0.6210(5) 0.018(2) Uani 1 1 d . U . . .
C30 C 0.4197(3) 0.0156(10) 0.5185(5) 0.011(2) Uani 1 1 d . U . . .
C16 C 0.4353(3) 0.1361(9) 0.5036(5) 0.015(2) Uani 1 1 d . U . . .
C17 C 0.4182(3) 0.2413(9) 0.5212(4) 0.014(2) Uani 1 1 d . U . . .
H17 H 0.3960 0.2375 0.5416 0.016 Uiso 1 1 calc R U . . .
C21 C 0.5220(3) -0.0308(10) 0.6811(4) 0.015(2) Uani 1 1 d . U . . .
H21 H 0.5169 -0.1038 0.6995 0.018 Uiso 1 1 calc R U . . .
C28 C 0.5006(3) 0.1465(10) 0.6279(5) 0.019(2) Uani 1 1 d . U . . .
H28 H 0.4808 0.1954 0.6122 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3288(3) 0.1946(10) 0.7083(5) 0.022(3) Uani 1 1 d . U . . .
C18 C 0.4523(3) 0.0019(11) 0.6610(5) 0.016(2) Uani 1 1 d . U . . .
C39 C 0.3167(3) 0.5237(9) 0.7385(5) 0.016(2) Uani 1 1 d . U . . .
C20 C 0.4925(3) 0.0404(10) 0.6584(5) 0.016(2) Uani 1 1 d . U . . .
C24 C 0.5918(3) -0.0715(11) 0.7067(5) 0.018(2) Uani 1 1 d . U . . .
C41 C 0.2672(3) 0.4185(9) 0.7828(4) 0.012(2) Uani 1 1 d . U . . .
C37 C 0.3139(3) 0.3101(9) 0.7291(5) 0.019(2) Uani 1 1 d . U . . .
C22 C 0.5591(3) 0.0048(10) 0.6769(5) 0.019(2) Uani 1 1 d . U . . .
O60 O 0.3150(2) 0.0540(10) 0.5710(4) 0.084(3) Uani 1 1 d . . . . .
H60A H 0.3068 -0.0182 0.5674 0.125 Uiso 1 1 d R U . . .
H60B H 0.3185 0.0755 0.5342 0.125 Uiso 1 1 d R U . . .
C38 C 0.3317(3) 0.4184(9) 0.7180(5) 0.018(2) Uani 1 1 d . U . . .
H38 H 0.3537 0.4197 0.6969 0.022 Uiso 1 1 calc R U . . .
C42 C 0.2813(3) 0.3117(10) 0.7623(5) 0.019(2) Uani 1 1 d . U . . .
H42 H 0.2692 0.2400 0.7706 0.023 Uiso 1 1 calc R U . . .
C48 C 0.2900(3) 0.6581(13) 0.5908(5) 0.034(3) Uani 1 1 d . U . . .
C54 C 0.1841(3) 0.6835(11) 0.5799(5) 0.037(3) Uani 1 1 d . U . . .
C26 C 0.5671(3) 0.1091(10) 0.6487(5) 0.022(2) Uani 1 1 d . U . . .
H26 H 0.5922 0.1342 0.6477 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2491(3) 0.6346(11) 0.5971(5) 0.033(3) Uani 1 1 d . U . . .
C57 C 0.1523(3) 0.7645(11) 0.5506(5) 0.030(3) Uani 1 1 d . U . . .
C52 C 0.2028(3) 0.5041(11) 0.6343(5) 0.034(3) Uani 1 1 d . U . . .
C51 C 0.2402(3) 0.5287(11) 0.6260(5) 0.032(3) Uani 1 1 d . U . . .
H51 H 0.2593 0.4751 0.6395 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2220(3) 0.7120(12) 0.5746(5) 0.038(3) Uani 1 1 d . U . . .
H55 H 0.2286 0.7831 0.5558 0.046 Uiso 1 1 calc R U . . .
C53 C 0.1743(3) 0.5790(11) 0.6087(5) 0.038(3) Uani 1 1 d . U . . .
H53 H 0.1488 0.5588 0.6111 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co5 O33 2.078(6) . ?
Co5 O36 2.051(7) . ?
Co5 O45 2.079(7) 1_545 ?
Co5 O25 2.106(7) 2_656 ?
Co5 N56 2.165(8) 4_546 ?
Co5 N43 2.280(8) 4_546 ?
Co6 O32 2.041(7) . ?
Co6 O2 2.134(6) 1_545 ?
Co6 O10 2.073(7) 1_545 ?
Co6 O59 2.073(7) 7_556 ?
Co6 N14 2.187(8) 5_656 ?
Co6 N29 2.203(8) 5_656 ?
Co3 O19 2.067(7) 1_565 ?
Co3 O33 2.109(7) 1_565 ?
Co3 O2 2.147(7) . ?
Co3 O46 2.038(7) . ?
Co3 O23 2.103(7) 2_666 ?
Co3 O61 2.107(7) . ?
Co4 O31 2.043(7) . ?
Co4 O33 1.968(7) . ?
Co4 O7 2.057(7) . ?
Co4 O34 1.969(7) . ?
Co4 O60 2.251(9) . ?
Co1 O2 1.941(7) . ?
Co1 O8 1.985(7) . ?
Co1 O58 2.042(8) 7_566 ?
Co1 O47 1.916(7) . ?
O31 C30 1.250(11) . ?
O32 C30 1.245(11) . ?
O19 Co3 2.067(7) 1_545 ?
O19 C18 1.229(12) . ?
O33 Co3 2.109(7) 1_545 ?
O33 H33 0.9800 . ?
O2 Co6 2.134(6) 1_565 ?
O2 H2 0.9800 . ?
O36 C35 1.236(12) . ?
O46 C44 1.263(11) . ?
O45 Co5 2.079(7) 1_565 ?
O45 C44 1.227(11) . ?
O7 C18 1.273(12) . ?
O10 Co6 2.073(7) 1_565 ?
O10 C9 1.226(11) . ?
O34 C35 1.261(11) . ?
O23 Co3 2.103(7) 2_646 ?
O23 C24 1.266(12) . ?
O25 Co5 2.106(7) 2_656 ?
O25 C24 1.229(11) . ?
O8 C9 1.261(11) . ?
O59 Co6 2.073(7) 7_556 ?
O59 C57 1.230(12) . ?
O58 Co1 2.042(8) 7_566 ?
O58 C57 1.262(12) . ?
O47 C48 1.275(13) . ?
O49 C48 1.259(13) . ?
N14 Co6 2.187(8) 5_656 ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C13 1.423(11) . ?
O61 H61A 0.8727 . ?
O61 H61B 0.8730 . ?
N56 Co5 2.165(8) 4_556 ?
N56 H56A 0.8900 . ?
N56 H56B 0.8900 . ?
N56 C52 1.398(13) . ?
N43 Co5 2.280(8) 4_556 ?
N43 H43A 0.8900 . ?
N43 H43B 0.8900 . ?
N43 C41 1.446(12) . ?
N29 Co6 2.203(8) 5_656 ?
N29 H29A 0.8900 . ?
N29 H29B 0.8900 . ?
N29 C27 1.439(12) . ?
C13 C12 1.355(13) . ?
C13 C15 1.386(13) . ?
C9 C11 1.501(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(13) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(13) . ?
C40 C41 1.372(13) . ?
C11 C17 1.374(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(12) . ?
C44 C39 1.544(14) . ?
C27 C28 1.371(13) . ?
C27 C26 1.403(14) . ?
C30 C16 1.494(14) . ?
C16 C17 1.384(13) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.370(13) . ?
C21 C22 1.373(13) . ?
C28 H28 0.9300 . ?
C28 C20 1.395(13) . ?
C35 C37 1.474(14) . ?
C18 C20 1.483(14) . ?
C39 C38 1.374(13) . ?
C24 C22 1.539(15) . ?
C41 C42 1.376(13) . ?
C37 C38 1.389(13) . ?
C37 C42 1.399(13) . ?
C22 C26 1.354(14) . ?
O60 H60A 0.8557 . ?
O60 H60B 0.8556 . ?
C38 H38 0.9300 . ?
C42 H42 0.9300 . ?
C48 C50 1.478(15) . ?
C54 C57 1.538(16) . ?
C54 C55 1.383(14) . ?
C54 C53 1.379(15) . ?
C26 H26 0.9300 . ?
C50 C51 1.384(15) . ?
C50 C55 1.353(14) . ?
C52 C51 1.369(14) . ?
C52 C53 1.392(15) . ?
C51 H51 0.9300 . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?

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
O33 Co5 O45 88.8(3) . 1_545 ?
O33 Co5 O25 88.8(3) . 2_656 ?
O33 Co5 N56 162.8(3) . 4_546 ?
O33 Co5 N43 94.9(3) . 4_546 ?
O36 Co5 O33 97.1(3) . . ?
O36 Co5 O45 166.7(3) . 1_545 ?
O36 Co5 O25 84.4(3) . 2_656 ?
O36 Co5 N56 96.7(3) . 4_546 ?
O36 Co5 N43 80.0(3) . 4_546 ?
O45 Co5 O25 107.7(3) 1_545 2_656 ?
O45 Co5 N56 80.0(3) 1_545 4_546 ?
O45 Co5 N43 87.7(3) 1_545 4_546 ?
O25 Co5 N56 82.3(3) 2_656 4_546 ?
O25 Co5 N43 164.2(3) 2_656 4_546 ?
N56 Co5 N43 97.6(3) 4_546 4_546 ?
O32 Co6 O2 96.3(3) . 1_545 ?
O32 Co6 O10 171.9(3) . 1_545 ?
O32 Co6 O59 87.0(3) . 7_556 ?
O32 Co6 N14 86.7(3) . 5_656 ?
O32 Co6 N29 92.4(3) . 5_656 ?
O2 Co6 N14 89.6(3) 1_545 5_656 ?
O2 Co6 N29 167.0(3) 1_545 5_656 ?
O10 Co6 O2 90.5(3) 1_545 1_545 ?
O10 Co6 N14 88.9(3) 1_545 5_656 ?
O10 Co6 N29 81.8(3) 1_545 5_656 ?
O59 Co6 O2 88.6(3) 7_556 1_545 ?
O59 Co6 O10 97.6(3) 7_556 1_545 ?
O59 Co6 N14 173.3(3) 7_556 5_656 ?
O59 Co6 N29 82.1(3) 7_556 5_656 ?
N14 Co6 N29 100.6(3) 5_656 5_656 ?
O19 Co3 O33 97.9(3) 1_565 1_565 ?
O19 Co3 O2 85.7(3) 1_565 . ?
O19 Co3 O23 85.5(3) 1_565 2_666 ?
O19 Co3 O61 85.2(3) 1_565 . ?
O33 Co3 O2 84.5(3) 1_565 . ?
O46 Co3 O19 169.3(3) . 1_565 ?
O46 Co3 O33 92.3(3) . 1_565 ?
O46 Co3 O2 91.9(3) . . ?
O46 Co3 O23 96.6(3) . 2_666 ?
O46 Co3 O61 84.4(3) . . ?
O23 Co3 O33 97.7(3) 2_666 1_565 ?
O23 Co3 O2 171.1(3) 2_666 . ?
O23 Co3 O61 86.0(3) 2_666 . ?
O61 Co3 O33 175.3(3) . 1_565 ?
O61 Co3 O2 92.2(3) . . ?
O31 Co4 O7 90.9(3) . . ?
O31 Co4 O60 79.9(3) . . ?
O33 Co4 O31 103.7(3) . . ?
O33 Co4 O7 105.4(3) . . ?
O33 Co4 O34 115.1(3) . . ?
O33 Co4 O60 88.1(4) . . ?
O7 Co4 O60 165.2(4) . . ?
O34 Co4 O31 138.5(3) . . ?
O34 Co4 O7 92.7(3) . . ?
O34 Co4 O60 86.7(3) . . ?
O2 Co1 O8 107.7(3) . . ?
O2 Co1 O58 106.7(3) . 7_566 ?
O8 Co1 O58 106.5(3) . 7_566 ?
O47 Co1 O2 136.0(3) . . ?
O47 Co1 O8 104.6(3) . . ?
O47 Co1 O58 91.6(3) . 7_566 ?
C30 O31 Co4 134.1(7) . . ?
C30 O32 Co6 134.0(6) . . ?
C18 O19 Co3 138.3(7) . 1_545 ?
Co5 O33 Co3 111.2(3) . 1_545 ?
Co5 O33 H33 106.0 . . ?
Co3 O33 H33 106.0 1_545 . ?
Co4 O33 Co5 112.9(3) . . ?
Co4 O33 Co3 114.1(3) . 1_545 ?
Co4 O33 H33 106.0 . . ?
Co6 O2 Co3 139.4(3) 1_565 . ?
Co6 O2 H2 98.9 1_565 . ?
Co3 O2 H2 98.9 . . ?
Co1 O2 Co6 102.3(3) . 1_565 ?
Co1 O2 Co3 110.5(3) . . ?
Co1 O2 H2 98.9 . . ?
C35 O36 Co5 142.8(7) . . ?
C44 O46 Co3 128.3(7) . . ?
C44 O45 Co5 140.4(7) . 1_565 ?
C18 O7 Co4 123.2(7) . . ?
C9 O10 Co6 145.9(7) . 1_565 ?
C35 O34 Co4 123.5(7) . . ?
C24 O23 Co3 121.7(7) . 2_646 ?
C24 O25 Co5 130.5(7) . 2_656 ?
C9 O8 Co1 112.4(7) . . ?
C57 O59 Co6 133.0(7) . 7_556 ?
C57 O58 Co1 117.2(7) . 7_566 ?
C48 O47 Co1 109.9(8) . . ?
Co6 N14 H14A 108.1 5_656 . ?
Co6 N14 H14B 108.1 5_656 . ?
H14A N14 H14B 107.3 . . ?
C13 N14 Co6 116.7(6) . 5_656 ?
C13 N14 H14A 108.1 . . ?
C13 N14 H14B 108.1 . . ?
Co3 O61 H61A 127.6 . . ?
Co3 O61 H61B 128.1 . . ?
H61A O61 H61B 104.3 . . ?
Co5 N56 H56A 106.9 4_556 . ?
Co5 N56 H56B 106.9 4_556 . ?
H56A N56 H56B 106.7 . . ?
C52 N56 Co5 121.6(7) . 4_556 ?
C52 N56 H56A 106.9 . . ?
C52 N56 H56B 106.9 . . ?
Co5 N43 H43A 107.0 4_556 . ?
Co5 N43 H43B 107.0 4_556 . ?
H43A N43 H43B 106.7 . . ?
C41 N43 Co5 121.3(6) . 4_556 ?
C41 N43 H43A 107.0 . . ?
C41 N43 H43B 107.0 . . ?
Co6 N29 H29A 107.3 5_656 . ?
Co6 N29 H29B 107.3 5_656 . ?
H29A N29 H29B 106.9 . . ?
C27 N29 Co6 120.2(6) . 5_656 ?
C27 N29 H29A 107.3 . . ?
C27 N29 H29B 107.3 . . ?
C12 C13 N14 117.4(9) . . ?
C12 C13 C15 120.2(9) . . ?
C15 C13 N14 122.1(9) . . ?
O10 C9 O8 125.3(10) . . ?
O10 C9 C11 117.0(9) . . ?
O8 C9 C11 117.6(10) . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.5(10) . . ?
C11 C12 H12 119.3 . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C41 C40 C39 118.0(10) . . ?
C12 C11 C9 118.4(9) . . ?
C17 C11 C9 123.6(9) . . ?
C17 C11 C12 118.0(9) . . ?
C13 C15 H15 120.3 . . ?
C13 C15 C16 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
O46 C44 C39 117.8(9) . . ?
O45 C44 O46 125.4(10) . . ?
O45 C44 C39 116.8(9) . . ?
C28 C27 N29 121.0(9) . . ?
C28 C27 C26 119.1(10) . . ?
C26 C27 N29 119.9(9) . . ?
O31 C30 C16 120.5(9) . . ?
O32 C30 O31 123.0(10) . . ?
O32 C30 C16 116.5(9) . . ?
C15 C16 C30 118.6(9) . . ?
C17 C16 C15 119.6(10) . . ?
C17 C16 C30 121.8(9) . . ?
C11 C17 C16 121.2(9) . . ?
C11 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(10) . . ?
C22 C21 H21 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C20 120.4(10) . . ?
C20 C28 H28 119.8 . . ?
O36 C35 O34 125.2(10) . . ?
O36 C35 C37 117.3(10) . . ?
O34 C35 C37 117.5(10) . . ?
O19 C18 O7 124.1(10) . . ?
O19 C18 C20 117.5(10) . . ?
O7 C18 C20 118.3(10) . . ?
C40 C39 C44 118.2(9) . . ?
C38 C39 C40 122.1(10) . . ?
C38 C39 C44 119.7(9) . . ?
C21 C20 C28 119.1(10) . . ?
C21 C20 C18 121.3(10) . . ?
C28 C20 C18 119.4(10) . . ?
O23 C24 C22 118.4(9) . . ?
O25 C24 O23 124.8(10) . . ?
O25 C24 C22 116.8(10) . . ?
C40 C41 N43 119.1(9) . . ?
C40 C41 C42 121.2(9) . . ?
C42 C41 N43 119.7(9) . . ?
C38 C37 C35 121.9(9) . . ?
C38 C37 C42 118.4(10) . . ?
C42 C37 C35 119.7(10) . . ?
C21 C22 C24 120.0(10) . . ?
C26 C22 C21 120.6(10) . . ?
C26 C22 C24 119.4(9) . . ?
Co4 O60 H60A 109.1 . . ?
Co4 O60 H60B 109.3 . . ?
H60A O60 H60B 104.2 . . ?
C39 C38 C37 119.7(9) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C41 C42 C37 120.6(10) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O47 C48 C50 117.3(12) . . ?
O49 C48 O47 122.0(11) . . ?
O49 C48 C50 120.6(12) . . ?
C55 C54 C57 120.5(11) . . ?
C53 C54 C57 119.0(10) . . ?
C53 C54 C55 120.4(11) . . ?
C27 C26 H26 120.0 . . ?
C22 C26 C27 120.0(10) . . ?
C22 C26 H26 120.0 . . ?
C51 C50 C48 116.6(11) . . ?
C55 C50 C48 121.3(11) . . ?
C55 C50 C51 122.0(11) . . ?
O59 C57 O58 124.7(11) . . ?
O59 C57 C54 116.0(11) . . ?
O58 C57 C54 118.9(10) . . ?
C51 C52 N56 118.7(11) . . ?
C51 C52 C53 120.1(11) . . ?
C53 C52 N56 121.3(10) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.8(11) . . ?
C52 C51 H51 120.6 . . ?
C54 C55 H55 120.5 . . ?
C50 C55 C54 119.0(12) . . ?
C50 C55 H55 120.5 . . ?
C54 C53 C52 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?

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
Co5 O36 C35 O34 15(2) . . . . ?
Co5 O36 C35 C37 -166.2(8) . . . . ?
Co5 O45 C44 O46 8.9(19) 1_565 . . . ?
Co5 O45 C44 C39 -170.0(7) 1_565 . . . ?
Co5 O25 C24 O23 -11.0(16) 2_656 . . . ?
Co5 O25 C24 C22 167.1(6) 2_656 . . . ?
Co5 N56 C52 C51 108.1(11) 4_556 . . . ?
Co5 N56 C52 C53 -71.5(13) 4_556 . . . ?
Co5 N43 C41 C40 93.6(10) 4_556 . . . ?
Co5 N43 C41 C42 -83.6(10) 4_556 . . . ?
Co6 O32 C30 O31 2.5(16) . . . . ?
Co6 O32 C30 C16 -174.9(6) . . . . ?
Co6 O10 C9 O8 15(2) 1_565 . . . ?
Co6 O10 C9 C11 -167.7(8) 1_565 . . . ?
Co6 O59 C57 O58 19.4(18) 7_556 . . . ?
Co6 O59 C57 C54 -154.0(8) 7_556 . . . ?
Co6 N14 C13 C12 90.0(9) 5_656 . . . ?
Co6 N14 C13 C15 -84.3(10) 5_656 . . . ?
Co6 N29 C27 C28 -108.5(9) 5_656 . . . ?
Co6 N29 C27 C26 69.0(11) 5_656 . . . ?
Co3 O19 C18 O7 -19.2(18) 1_545 . . . ?
Co3 O19 C18 C20 164.3(7) 1_545 . . . ?
Co3 O46 C44 O45 7.3(16) . . . . ?
Co3 O46 C44 C39 -173.9(6) . . . . ?
Co3 O23 C24 O25 55.2(13) 2_646 . . . ?
Co3 O23 C24 C22 -122.8(8) 2_646 . . . ?
Co4 O31 C30 O32 116.3(10) . . . . ?
Co4 O31 C30 C16 -66.4(13) . . . . ?
Co4 O7 C18 O19 -23.8(14) . . . . ?
Co4 O7 C18 C20 152.7(7) . . . . ?
Co4 O34 C35 O36 6.7(16) . . . . ?
Co4 O34 C35 C37 -171.9(7) . . . . ?
Co1 O8 C9 O10 15.3(14) . . . . ?
Co1 O8 C9 C11 -162.1(7) . . . . ?
Co1 O58 C57 O59 -46.6(15) 7_566 . . . ?
Co1 O58 C57 C54 126.5(9) 7_566 . . . ?
Co1 O47 C48 O49 -9.1(14) . . . . ?
Co1 O47 C48 C50 167.9(8) . . . . ?
O31 C30 C16 C15 -175.0(9) . . . . ?
O31 C30 C16 C17 5.8(15) . . . . ?
O32 C30 C16 C15 2.5(14) . . . . ?
O32 C30 C16 C17 -176.7(9) . . . . ?
O19 C18 C20 C21 -27.9(15) . . . . ?
O19 C18 C20 C28 146.9(10) . . . . ?
O36 C35 C37 C38 165.4(10) . . . . ?
O36 C35 C37 C42 -13.0(15) . . . . ?
O46 C44 C39 C40 178.3(9) . . . . ?
O46 C44 C39 C38 0.7(14) . . . . ?
O45 C44 C39 C40 -2.7(14) . . . . ?
O45 C44 C39 C38 179.7(10) . . . . ?
O7 C18 C20 C21 155.3(10) . . . . ?
O7 C18 C20 C28 -29.9(14) . . . . ?
O10 C9 C11 C12 15.2(14) . . . . ?
O10 C9 C11 C17 -165.3(10) . . . . ?
O34 C35 C37 C38 -15.9(16) . . . . ?
O34 C35 C37 C42 165.7(10) . . . . ?
O23 C24 C22 C21 9.5(15) . . . . ?
O23 C24 C22 C26 -173.0(10) . . . . ?
O25 C24 C22 C21 -168.7(9) . . . . ?
O25 C24 C22 C26 8.9(15) . . . . ?
O8 C9 C11 C12 -167.1(9) . . . . ?
O8 C9 C11 C17 12.4(15) . . . . ?
O47 C48 C50 C51 25.7(16) . . . . ?
O47 C48 C50 C55 -153.0(12) . . . . ?
O49 C48 C50 C51 -157.3(11) . . . . ?
O49 C48 C50 C55 24.0(18) . . . . ?
N14 C13 C12 C11 -176.0(9) . . . . ?
N14 C13 C15 C16 174.0(9) . . . . ?
N56 C52 C51 C50 -173.4(10) . . . . ?
N56 C52 C53 C54 173.7(11) . . . . ?
N43 C41 C42 C37 176.3(9) . . . . ?
N29 C27 C28 C20 173.0(9) . . . . ?
N29 C27 C26 C22 -171.5(9) . . . . ?
C13 C12 C11 C9 -178.8(9) . . . . ?
C13 C12 C11 C17 1.7(15) . . . . ?
C13 C15 C16 C30 -177.5(9) . . . . ?
C13 C15 C16 C17 1.7(15) . . . . ?
C9 C11 C17 C16 -179.6(10) . . . . ?
C12 C13 C15 C16 -0.1(15) . . . . ?
C12 C11 C17 C16 -0.1(15) . . . . ?
C40 C39 C38 C37 2.2(16) . . . . ?
C40 C41 C42 C37 -0.8(15) . . . . ?
C15 C13 C12 C11 -1.6(15) . . . . ?
C15 C16 C17 C11 -1.6(15) . . . . ?
C44 C39 C38 C37 179.7(9) . . . . ?
C27 C28 C20 C21 -0.2(15) . . . . ?
C27 C28 C20 C18 -175.1(9) . . . . ?
C30 C16 C17 C11 177.6(9) . . . . ?
C21 C22 C26 C27 -2.9(16) . . . . ?
C28 C27 C26 C22 6.1(16) . . . . ?
C35 C37 C38 C39 -179.9(10) . . . . ?
C35 C37 C42 C41 179.2(10) . . . . ?
C39 C40 C41 N43 -175.7(9) . . . . ?
C39 C40 C41 C42 1.4(15) . . . . ?
C20 C21 C22 C24 175.6(9) . . . . ?
C20 C21 C22 C26 -1.9(16) . . . . ?
C24 C22 C26 C27 179.6(9) . . . . ?
C41 C40 C39 C44 -179.7(9) . . . . ?
C41 C40 C39 C38 -2.2(15) . . . . ?
C22 C21 C20 C28 3.5(15) . . . . ?
C22 C21 C20 C18 178.3(9) . . . . ?
C38 C37 C42 C41 0.7(15) . . . . ?
C42 C37 C38 C39 -1.4(15) . . . . ?
C48 C50 C51 C52 178.5(11) . . . . ?
C48 C50 C55 C54 177.7(11) . . . . ?
C26 C27 C28 C20 -4.5(15) . . . . ?
C57 C54 C55 C50 -175.5(11) . . . . ?
C57 C54 C53 C52 178.8(11) . . . . ?
C51 C50 C55 C54 -0.9(19) . . . . ?
C51 C52 C53 C54 -5.9(18) . . . . ?
C55 C54 C57 O59 170.8(11) . . . . ?
C55 C54 C57 O58 -3.0(18) . . . . ?
C55 C54 C53 C52 2.1(19) . . . . ?
C55 C50 C51 C52 -2.9(18) . . . . ?
C53 C54 C57 O59 -6.0(17) . . . . ?
C53 C54 C57 O58 -179.7(11) . . . . ?
C53 C54 C55 C50 1.2(19) . . . . ?
C53 C52 C51 C50 6.2(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.128 -0.250 0.122 1008.0 293.6 '28 H2O'
2 -0.389 0.250 0.139 1008.0 293.6 '28 H2O'

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