# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1570038'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5356)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 Co7 N12 O12 S6, 10(H2O)'
_chemical_formula_sum            'C30 H74 Co7 N12 O22 S6'
_chemical_formula_weight         1559.88
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   22.4034(16)
_cell_length_b                   14.9191(16)
_cell_length_c                   20.435(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.618(4)
_cell_angle_gamma                90
_cell_volume                     6258.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.731
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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                2976
_reflns_number_total             5494
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       'Brucker Smart'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.027
_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)+(0.0705P)²+31.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), N3(H3A,H3B), C3(H3C,H3D), C8(H8A,H8B), C11(H11A,
 H11B), C7(H7A,H7B), C4(H4A,H4B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1C,H1D,H1E), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.66584(9) 0.750000 0.0402(4) Uani 1 2 d S T P . .
Co2 Co 0.38018(4) 0.56625(7) 0.73668(4) 0.0483(3) Uani 1 1 d . . . . .
Co3 Co 0.500000 0.86517(10) 0.750000 0.0560(4) Uani 1 2 d S T P . .
Co4 Co 0.500000 0.45220(10) 0.750000 0.0535(4) Uani 1 2 d S T P . .
Co5 Co 0.37188(4) 0.77347(8) 0.73491(5) 0.0565(3) Uani 1 1 d . . . . .
S2 S 0.14830(13) 0.7662(3) 0.57529(18) 0.1409(14) Uani 1 1 d . . . . .
S1 S 0.47212(17) 0.2582(3) 0.55530(17) 0.1407(13) Uani 1 1 d . . . . .
O4 O 0.40101(19) 0.6564(3) 0.6835(2) 0.0460(12) Uani 1 1 d . . . . .
O5 O 0.5193(2) 0.7739(3) 0.6966(2) 0.0505(12) Uani 1 1 d . . . . .
O2 O 0.3575(2) 0.6619(3) 0.7816(2) 0.0579(14) Uani 1 1 d . . . . .
O1 O 0.4688(2) 0.5661(3) 0.8022(2) 0.0452(11) Uani 1 1 d . . . . .
O3 O 0.4037(2) 0.4719(3) 0.6910(2) 0.0566(13) Uani 1 1 d . . . . .
O6 O 0.4106(2) 0.8641(4) 0.6913(3) 0.0648(14) Uani 1 1 d . . . . .
S3 S 0.3231(3) 0.9072(4) 0.9152(2) 0.220(3) Uani 1 1 d . . . . .
N2 N 0.2978(3) 0.5633(4) 0.6551(3) 0.0609(17) Uani 1 1 d . . . . .
H2A H 0.274372 0.515186 0.655416 0.073 Uiso 1 1 calc R . . . .
H2B H 0.274464 0.612625 0.651862 0.073 Uiso 1 1 calc R . . . .
N1 N 0.3680(3) 0.4921(4) 0.8078(3) 0.0627(17) Uani 1 1 d . . . . .
H1A H 0.326160 0.485963 0.799919 0.075 Uiso 1 1 calc R . . . .
H1B H 0.386336 0.438401 0.811446 0.075 Uiso 1 1 calc R . . . .
N6 N 0.3565(3) 0.8609(6) 0.8045(4) 0.085(2) Uani 1 1 d . . . . .
N3 N 0.5075(3) 0.9438(5) 0.6783(4) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.491772 0.998251 0.679434 0.092 Uiso 1 1 calc R . . . .
H3B H 0.548402 0.948030 0.682001 0.092 Uiso 1 1 calc R . . . .
N5 N 0.2790(3) 0.7774(5) 0.6558(4) 0.082(2) Uani 1 1 d . . . . .
C3 C 0.4725(3) 0.5595(6) 0.8735(3) 0.057(2) Uani 1 1 d . . . . .
H3C H 0.494088 0.612208 0.900464 0.069 Uiso 1 1 calc R . . . .
H3D H 0.498065 0.507347 0.896692 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3650(3) 0.6395(5) 0.6078(3) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.395114 0.630351 0.585159 0.069 Uiso 1 1 calc R . . . .
H8B H 0.338000 0.691046 0.585707 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3230(3) 0.5585(6) 0.5975(4) 0.061(2) Uani 1 1 d . . . . .
C11 C 0.4946(4) 0.7992(6) 0.6225(4) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.462112 0.756074 0.594050 0.074 Uiso 1 1 calc R . . . .
H11B H 0.529785 0.799013 0.606259 0.074 Uiso 1 1 calc R . . . .
C7 C 0.3638(4) 0.4735(6) 0.6161(4) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.335509 0.421410 0.603172 0.085 Uiso 1 1 calc R . . . .
H7B H 0.391119 0.471379 0.589344 0.085 Uiso 1 1 calc R . . . .
N4 N 0.5107(4) 0.3623(5) 0.6788(4) 0.079(2) Uani 1 1 d . . . . .
C4 C 0.3689(4) 0.6413(6) 0.8535(4) 0.075(3) Uani 1 1 d . . . . .
H4A H 0.327821 0.637266 0.858728 0.090 Uiso 1 1 calc R . . . .
H4B H 0.394877 0.688140 0.885025 0.090 Uiso 1 1 calc R . . . .
C2 C 0.4050(4) 0.5518(6) 0.8731(4) 0.071(2) Uani 1 1 d . . . . .
C12 C 0.3994(4) 0.8881(6) 0.6210(4) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.378541 0.946321 0.610002 0.097 Uiso 1 1 calc R . . . .
H12B H 0.370660 0.844636 0.588054 0.097 Uiso 1 1 calc R . . . .
C14 C 0.2243(4) 0.7742(6) 0.6221(5) 0.078(3) Uani 1 1 d . . . . .
C5 C 0.2689(4) 0.5564(6) 0.5231(4) 0.082(3) Uani 1 1 d . . . . .
H5A H 0.243750 0.502679 0.517402 0.122 Uiso 1 1 calc GR . . . .
H5B H 0.287555 0.557540 0.488219 0.122 Uiso 1 1 calc GR . . . .
H5C H 0.241281 0.607701 0.516715 0.122 Uiso 1 1 calc GR . . . .
C1 C 0.4058(4) 0.5134(7) 0.9418(4) 0.096(3) Uani 1 1 d . . . . .
H1C H 0.361894 0.505329 0.937571 0.145 Uiso 1 1 calc GR . . . .
H1D H 0.428231 0.553896 0.980412 0.145 Uiso 1 1 calc GR . . . .
H1E H 0.427827 0.456666 0.951146 0.145 Uiso 1 1 calc GR . . . .
C15 C 0.3393(5) 0.8777(8) 0.8464(6) 0.105(4) Uani 1 1 d . . . . .
C13 C 0.4936(5) 0.3205(7) 0.6277(5) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.4646(4) 0.8912(6) 0.6125(4) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.4595(4) 0.9361(7) 0.5445(5) 0.096(3) Uani 1 1 d . . . . .
H9A H 0.441529 0.995023 0.541936 0.144 Uiso 1 1 calc GR . . . .
H9B H 0.431723 0.901350 0.504295 0.144 Uiso 1 1 calc GR . . . .
H9C H 0.502060 0.940482 0.543972 0.144 Uiso 1 1 calc GR . . . .


_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 Co2 2.9836(11) 2_656 ?
Co1 Co2 2.9837(11) . ?
Co1 Co3 2.974(2) . ?
Co1 O4 2.091(4) . ?
Co1 O4 2.091(4) 2_656 ?
Co1 O5 2.086(5) . ?
Co1 O5 2.086(5) 2_656 ?
Co1 O1 2.106(4) 2_656 ?
Co1 O1 2.106(4) . ?
Co2 O4 1.901(4) . ?
Co2 O2 1.874(5) . ?
Co2 O1 1.898(4) . ?
Co2 O3 1.878(5) . ?
Co2 N2 1.929(5) . ?
Co2 N1 1.931(6) . ?
Co3 O5 1.900(5) 2_656 ?
Co3 O5 1.900(5) . ?
Co3 O6 1.877(5) 2_656 ?
Co3 O6 1.877(5) . ?
Co3 N3 1.936(6) 2_656 ?
Co3 N3 1.936(6) . ?
Co4 O1 2.261(4) 2_656 ?
Co4 O1 2.262(4) . ?
Co4 O3 2.027(4) 2_656 ?
Co4 O3 2.027(4) . ?
Co4 N4 2.062(7) 2_656 ?
Co4 N4 2.062(7) . ?
Co5 O4 2.265(4) . ?
Co5 O5 2.273(4) 2_656 ?
Co5 O2 2.008(5) . ?
Co5 O6 2.000(5) . ?
Co5 N6 2.058(8) . ?
Co5 N5 2.061(7) . ?
S2 C14 1.589(9) . ?
S1 C13 1.647(11) . ?
O4 C8 1.451(7) . ?
O5 C11 1.440(7) . ?
O2 C4 1.421(8) . ?
O1 C3 1.430(7) . ?
O3 C7 1.431(8) . ?
O6 C12 1.401(9) . ?
S3 C15 1.646(12) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.499(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.540(9) . ?
N6 C15 1.100(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C10 1.521(10) . ?
N5 C14 1.141(9) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C2 1.514(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C6 1.494(10) . ?
C6 C7 1.520(11) . ?
C6 C5 1.518(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.506(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N4 C13 1.143(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.529(11) . ?
C2 C1 1.510(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C10 1.538(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C10 C9 1.505(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co2 Co1 Co2 120.27(6) 2_656 . ?
Co3 Co1 Co2 119.87(3) . 2_656 ?
Co3 Co1 Co2 119.87(3) . . ?
O4 Co1 Co2 134.98(13) 2_656 . ?
O4 Co1 Co2 39.25(12) 2_656 2_656 ?
O4 Co1 Co2 39.25(12) . . ?
O4 Co1 Co2 134.99(13) . 2_656 ?
O4 Co1 Co3 93.88(13) 2_656 . ?
O4 Co1 Co3 93.88(13) . . ?
O4 Co1 O4 172.2(3) . 2_656 ?
O4 Co1 O1 78.47(16) 2_656 2_656 ?
O4 Co1 O1 95.98(16) 2_656 . ?
O4 Co1 O1 95.98(16) . 2_656 ?
O4 Co1 O1 78.47(16) . . ?
O5 Co1 Co2 93.74(12) 2_656 . ?
O5 Co1 Co2 134.77(12) 2_656 2_656 ?
O5 Co1 Co2 134.78(12) . . ?
O5 Co1 Co2 93.73(12) . 2_656 ?
O5 Co1 Co3 39.42(13) . . ?
O5 Co1 Co3 39.41(13) 2_656 . ?
O5 Co1 O4 95.76(16) 2_656 2_656 ?
O5 Co1 O4 90.24(17) . 2_656 ?
O5 Co1 O4 90.24(17) 2_656 . ?
O5 Co1 O4 95.77(16) . . ?
O5 Co1 O5 78.8(3) . 2_656 ?
O5 Co1 O1 95.76(17) 2_656 . ?
O5 Co1 O1 172.16(17) . . ?
O5 Co1 O1 172.16(17) 2_656 2_656 ?
O5 Co1 O1 95.76(17) . 2_656 ?
O1 Co1 Co2 94.10(12) . 2_656 ?
O1 Co1 Co2 94.10(12) 2_656 . ?
O1 Co1 Co2 39.22(11) . . ?
O1 Co1 Co2 39.22(11) 2_656 2_656 ?
O1 Co1 Co3 134.92(12) . . ?
O1 Co1 Co3 134.92(12) 2_656 . ?
O1 Co1 O1 90.2(2) . 2_656 ?
O4 Co2 Co1 44.11(12) . . ?
O4 Co2 N2 83.8(2) . . ?
O4 Co2 N1 167.6(2) . . ?
O2 Co2 Co1 89.22(15) . . ?
O2 Co2 O4 85.3(2) . . ?
O2 Co2 O1 93.83(19) . . ?
O2 Co2 O3 178.9(2) . . ?
O2 Co2 N2 95.0(2) . . ?
O2 Co2 N1 85.4(2) . . ?
O1 Co2 Co1 44.57(13) . . ?
O1 Co2 O4 88.68(18) . . ?
O1 Co2 N2 167.8(2) . . ?
O1 Co2 N1 83.8(2) . . ?
O3 Co2 Co1 89.84(14) . . ?
O3 Co2 O4 93.7(2) . . ?
O3 Co2 O1 85.84(19) . . ?
O3 Co2 N2 85.1(2) . . ?
O3 Co2 N1 95.6(2) . . ?
N2 Co2 Co1 127.22(17) . . ?
N2 Co2 N1 105.2(2) . . ?
N1 Co2 Co1 127.57(17) . . ?
O5 Co3 Co1 44.20(14) . . ?
O5 Co3 Co1 44.20(13) 2_656 . ?
O5 Co3 O5 88.4(3) 2_656 . ?
O5 Co3 N3 83.7(2) 2_656 2_656 ?
O5 Co3 N3 167.8(2) 2_656 . ?
O5 Co3 N3 167.8(2) . 2_656 ?
O5 Co3 N3 83.7(2) . . ?
O6 Co3 Co1 89.52(17) . . ?
O6 Co3 Co1 89.52(17) 2_656 . ?
O6 Co3 O5 93.2(2) 2_656 2_656 ?
O6 Co3 O5 86.1(2) 2_656 . ?
O6 Co3 O5 93.2(2) . . ?
O6 Co3 O5 86.1(2) . 2_656 ?
O6 Co3 O6 179.0(3) . 2_656 ?
O6 Co3 N3 95.4(3) . 2_656 ?
O6 Co3 N3 85.1(3) 2_656 2_656 ?
O6 Co3 N3 95.4(3) 2_656 . ?
O6 Co3 N3 85.1(2) . . ?
N3 Co3 Co1 127.3(2) . . ?
N3 Co3 Co1 127.3(2) 2_656 . ?
N3 Co3 N3 105.4(4) 2_656 . ?
O1 Co4 O1 82.5(2) 2_656 . ?
O3 Co4 O1 93.87(17) . 2_656 ?
O3 Co4 O1 73.44(17) . . ?
O3 Co4 O1 93.87(17) 2_656 . ?
O3 Co4 O1 73.44(17) 2_656 2_656 ?
O3 Co4 O3 163.4(3) . 2_656 ?
O3 Co4 N4 94.1(2) 2_656 2_656 ?
O3 Co4 N4 96.7(2) 2_656 . ?
O3 Co4 N4 96.7(2) . 2_656 ?
O3 Co4 N4 94.1(2) . . ?
N4 Co4 O1 165.2(2) 2_656 2_656 ?
N4 Co4 O1 165.2(2) . . ?
N4 Co4 O1 90.6(2) . 2_656 ?
N4 Co4 O1 90.6(2) 2_656 . ?
N4 Co4 N4 98.8(4) 2_656 . ?
O4 Co5 O5 81.39(15) . 2_656 ?
O2 Co5 O4 73.25(17) . . ?
O2 Co5 O5 92.64(18) . 2_656 ?
O2 Co5 N6 95.4(3) . . ?
O2 Co5 N5 95.3(2) . . ?
O6 Co5 O4 93.30(19) . . ?
O6 Co5 O5 73.89(18) . 2_656 ?
O6 Co5 O2 162.47(19) . . ?
O6 Co5 N6 95.9(3) . . ?
O6 Co5 N5 96.5(2) . . ?
N6 Co5 O4 165.6(3) . . ?
N6 Co5 O5 90.5(2) . 2_656 ?
N6 Co5 N5 97.4(3) . . ?
N5 Co5 O4 92.6(2) . . ?
N5 Co5 O5 168.2(2) . 2_656 ?
Co1 O4 Co5 94.24(16) . . ?
Co2 O4 Co1 96.64(18) . . ?
Co2 O4 Co5 95.62(17) . . ?
C8 O4 Co1 134.2(4) . . ?
C8 O4 Co2 109.1(4) . . ?
C8 O4 Co5 119.1(4) . . ?
Co1 O5 Co5 94.13(16) . 2_656 ?
Co3 O5 Co1 96.39(18) . . ?
Co3 O5 Co5 94.77(18) . 2_656 ?
C11 O5 Co1 132.8(4) . . ?
C11 O5 Co3 109.7(4) . . ?
C11 O5 Co5 120.9(4) . 2_656 ?
Co2 O2 Co5 105.8(2) . . ?
C4 O2 Co2 111.8(5) . . ?
C4 O2 Co5 132.4(5) . . ?
Co1 O1 Co4 93.66(15) . . ?
Co2 O1 Co1 96.21(17) . . ?
Co2 O1 Co4 95.85(17) . . ?
C3 O1 Co1 132.0(4) . . ?
C3 O1 Co2 109.7(3) . . ?
C3 O1 Co4 121.7(4) . . ?
Co2 O3 Co4 104.9(2) . . ?
C7 O3 Co2 109.9(5) . . ?
C7 O3 Co4 134.3(4) . . ?
Co3 O6 Co5 105.2(2) . . ?
C12 O6 Co3 111.1(5) . . ?
C12 O6 Co5 134.2(5) . . ?
Co2 N2 H2A 112.1 . . ?
Co2 N2 H2B 112.1 . . ?
H2A N2 H2B 109.7 . . ?
C6 N2 Co2 98.5(4) . . ?
C6 N2 H2A 112.1 . . ?
C6 N2 H2B 112.1 . . ?
Co2 N1 H1A 112.2 . . ?
Co2 N1 H1B 112.2 . . ?
H1A N1 H1B 109.8 . . ?
C2 N1 Co2 97.6(4) . . ?
C2 N1 H1A 112.2 . . ?
C2 N1 H1B 112.2 . . ?
C15 N6 Co5 153.0(10) . . ?
Co3 N3 H3A 112.2 . . ?
Co3 N3 H3B 112.2 . . ?
H3A N3 H3B 109.8 . . ?
C10 N3 Co3 98.0(5) . . ?
C10 N3 H3A 112.2 . . ?
C10 N3 H3B 112.2 . . ?
C14 N5 Co5 167.1(7) . . ?
O1 C3 H3C 109.6 . . ?
O1 C3 H3D 109.6 . . ?
O1 C3 C2 110.4(5) . . ?
H3C C3 H3D 108.1 . . ?
C2 C3 H3C 109.6 . . ?
C2 C3 H3D 109.6 . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
O4 C8 C6 109.9(5) . . ?
H8A C8 H8B 108.2 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
N2 C6 C7 102.8(6) . . ?
N2 C6 C5 112.7(6) . . ?
C8 C6 N2 105.3(6) . . ?
C8 C6 C7 111.1(6) . . ?
C8 C6 C5 111.3(7) . . ?
C5 C6 C7 113.1(7) . . ?
O5 C11 H11A 109.6 . . ?
O5 C11 H11B 109.6 . . ?
O5 C11 C10 110.1(6) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
O3 C7 C6 109.7(6) . . ?
O3 C7 H7A 109.7 . . ?
O3 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 N4 Co4 155.3(8) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
O2 C4 C2 108.5(6) . . ?
H4A C4 H4B 108.4 . . ?
C2 C4 H4A 110.0 . . ?
C2 C4 H4B 110.0 . . ?
C3 C2 N1 103.8(6) . . ?
C3 C2 C4 110.9(7) . . ?
C4 C2 N1 103.5(6) . . ?
C1 C2 N1 112.9(7) . . ?
C1 C2 C3 112.5(7) . . ?
C1 C2 C4 112.5(7) . . ?
O6 C12 H12A 109.8 . . ?
O6 C12 H12B 109.8 . . ?
O6 C12 C10 109.6(6) . . ?
H12A C12 H12B 108.2 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
N5 C14 S2 178.0(9) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N6 C15 S3 172.8(11) . . ?
N4 C13 S1 177.5(9) . . ?
N3 C10 C12 102.1(7) . . ?
C11 C10 N3 105.1(6) . . ?
C11 C10 C12 110.5(7) . . ?
C9 C10 N3 111.9(7) . . ?
C9 C10 C11 113.2(7) . . ?
C9 C10 C12 113.2(7) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_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 0.255 0.250 0.505 912.2 198.4 '5 H2O'
2 -0.285 0.750 -0.535 912.2 198.4 '5 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
