# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_jj_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1436248'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H40 Co7 N6 O34, H2 O'
_chemical_formula_sum            'C54 H42 Co7 N6 O35'
_chemical_formula_weight         1747.45

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a  '
_symmetry_space_group_name_Hall  '-C 2bc 2 '

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

_cell_length_a                   24.6165(9)
_cell_length_b                   35.8569(15)
_cell_length_c                   30.2783(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26725.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    67131
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7016
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67131
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.58
_reflns_number_total             15851
_reflns_number_gt                9460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1704P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15851
_refine_ls_number_parameters     468
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.2300
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.635
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21083(14) 0.92792(8) 0.89910(10) 0.0544(8) Uani 1 1 d U . .
C2 C 0.23253(13) 0.96192(8) 0.87570(11) 0.0556(9) Uani 1 1 d . . .
C3 C 0.19741(14) 0.98545(9) 0.85339(13) 0.0682(11) Uani 1 1 d . . .
H3 H 0.1602 0.9808 0.8536 0.082 Uiso 1 1 calc R . .
C4 C 0.21785(13) 1.01585(9) 0.83082(12) 0.0642(10) Uani 1 1 d . . .
H4 H 0.1944 1.0312 0.8150 0.077 Uiso 1 1 calc R . .
C5 C 0.27234(12) 1.02359(8) 0.83150(11) 0.0513(8) Uani 1 1 d . . .
C6 C 0.30754(14) 1.00034(9) 0.85309(14) 0.0733(12) Uani 1 1 d . . .
H6 H 0.3447 1.0050 0.8526 0.088 Uiso 1 1 calc R . .
C7 C 0.28671(14) 0.96913(9) 0.87615(14) 0.0753(11) Uani 1 1 d . . .
H7 H 0.3101 0.9535 0.8916 0.090 Uiso 1 1 calc R . .
C8 C 0.29329(12) 1.05773(8) 0.80827(9) 0.0444(8) Uani 1 1 d . . .
C9 C 0.17750(18) 0.81677(10) 0.89235(12) 0.0735(11) Uani 1 1 d U . .
C10 C 0.17727(15) 0.77890(9) 0.87027(11) 0.0602(10) Uani 1 1 d . . .
C11 C 0.12965(16) 0.75939(10) 0.86462(16) 0.0827(13) Uani 1 1 d . . .
H11 H 0.0969 0.7697 0.8738 0.099 Uiso 1 1 calc R . .
C12 C 0.16159(16) 0.88379(9) 1.05903(10) 0.0582(10) Uani 1 1 d . . .
C13 C 0.19514(16) 0.86454(10) 1.08750(11) 0.0632(10) Uani 1 1 d . . .
H13 H 0.2220 0.8489 1.0764 0.076 Uiso 1 1 calc R . .
C14 C 0.18863(14) 0.86865(10) 1.13282(10) 0.0588(10) Uani 1 1 d . . .
H14 H 0.2108 0.8554 1.1521 0.071 Uiso 1 1 calc R . .
C15 C 0.14927(13) 0.89242(9) 1.14936(10) 0.0505(9) Uani 1 1 d . . .
C16 C 0.11766(17) 0.91251(13) 1.12094(13) 0.0858(13) Uani 1 1 d . . .
H16 H 0.0924 0.9295 1.1317 0.103 Uiso 1 1 calc R . .
C17 C 0.12388(18) 0.90720(14) 1.07524(12) 0.0844(14) Uani 1 1 d . . .
H17 H 0.1015 0.9201 1.0558 0.101 Uiso 1 1 calc R . .
C18 C 0.16717(18) 0.87739(10) 1.00973(11) 0.0656(11) Uani 1 1 d . . .
C19 C 0.31847(12) 1.17093(8) 0.81172(9) 0.0417(7) Uani 1 1 d . . .
C20 C 0.32107(13) 1.20879(8) 0.83348(10) 0.0498(8) Uani 1 1 d . . .
C21 C 0.36970(15) 1.22390(10) 0.84504(15) 0.0807(13) Uani 1 1 d . . .
H21 H 0.4019 1.2110 0.8401 0.097 Uiso 1 1 calc R . .
C22 C 0.27360(14) 1.22821(10) 0.84079(13) 0.0710(11) Uani 1 1 d . . .
H22 H 0.2405 1.2172 0.8339 0.085 Uiso 1 1 calc R . .
C23 C 0.27452(17) 1.26374(10) 0.85824(13) 0.0758(12) Uani 1 1 d . . .
H23 H 0.2424 1.2771 0.8617 0.091 Uiso 1 1 calc R . .
C24 C 0.35917(12) 1.10461(9) 0.69739(10) 0.0507(9) Uani 1 1 d . . .
C25 C 0.47223(12) 1.06283(10) 0.82721(11) 0.0618(10) Uani 1 1 d . . .
H25 H 0.4502 1.0457 0.8417 0.074 Uiso 1 1 calc R . .
C26 C 0.5000 1.10732(10) 0.78864(15) 0.0429(11) Uani 1 2 d S . .
C27 C 0.02805(14) 0.92539(9) 0.88312(13) 0.0703(11) Uani 1 1 d . . .
H27 H 0.0500 0.9423 0.8681 0.084 Uiso 1 1 calc R . .
C28 C 0.0000 0.88067(10) 0.92311(12) 0.0379(10) Uani 1 2 d S . .
Co1 Co 0.2500 1.122496(13) 0.7500 0.03262(12) Uani 1 2 d S . .
Co2 Co 0.380010(14) 1.106335(10) 0.779352(13) 0.03837(10) Uani 1 1 d . . .
Co3 Co 0.122319(16) 0.880419(10) 0.923830(13) 0.04071(10) Uani 1 1 d . . .
Co4 Co 0.26359(2) 0.859725(13) 0.946962(17) 0.06548(15) Uani 1 1 d U . .
N1 N 0.04588(11) 0.89675(7) 0.90857(9) 0.0521(7) Uani 1 1 d . . .
N2 N 0.45447(9) 1.09193(7) 0.80265(8) 0.0475(7) Uani 1 1 d . . .
N3 N 0.5000 1.13821(11) 0.76133(14) 0.0624(12) Uani 1 2 d S . .
N4 N 0.0000 0.84985(12) 0.95049(12) 0.0619(12) Uani 1 2 d SU . .
O1 O 0.24237(11) 0.91107(7) 0.92435(9) 0.0772(6) Uani 1 1 d U . .
O2 O 0.16229(10) 0.91935(6) 0.89201(8) 0.0624(7) Uani 1 1 d . . .
O3 O 0.25931(9) 1.08057(6) 0.79489(8) 0.0589(6) Uani 1 1 d . . .
O4 O 0.34384(8) 1.06144(6) 0.80565(8) 0.0573(6) Uani 1 1 d . . .
O5 O 0.13007(13) 0.83212(7) 0.89735(10) 0.0886(10) Uani 1 1 d . . .
O6 O 0.22103(13) 0.83132(8) 0.90129(9) 0.0851(7) Uani 1 1 d U . .
O7 O 0.32788(17) 0.85918(11) 0.90025(12) 0.1215(11) Uani 1 1 d DU . .
H7A H 0.3449 0.8732 0.9186 0.146 Uiso 1 1 d RD . .
H7B H 0.2997 0.8537 0.8854 0.146 Uiso 1 1 d RD . .
O8 O 0.31575(19) 0.88597(12) 0.99642(15) 0.1395(12) Uani 1 1 d U . .
H8A H 0.3150 0.9109 0.9840 0.167 Uiso 1 1 d R . .
H8B H 0.2891 0.8871 1.0200 0.167 Uiso 1 1 d R . .
O9 O 0.29456(16) 0.80704(11) 0.97160(13) 0.1300(11) Uani 1 1 d DU . .
H9A H 0.2801 0.7998 0.9490 0.195 Uiso 1 1 d RD . .
H9B H 0.2794 0.8106 0.9900 0.195 Uiso 1 1 d R . .
O10 O 0.20610(14) 0.85820(8) 0.99622(9) 0.0870(7) Uani 1 1 d U . .
O11 O 0.13073(13) 0.89185(8) 0.98606(7) 0.0790(9) Uani 1 1 d . . .
O12 O 0.27545(8) 1.16236(6) 0.79276(7) 0.0481(6) Uani 1 1 d . . .
O13 O 0.36144(9) 1.15121(6) 0.81385(8) 0.0587(6) Uani 1 1 d . . .
O14 O 0.33241(8) 1.12430(6) 0.72457(6) 0.0469(6) Uani 1 1 d . . .
O15 O 0.39529(11) 1.08338(9) 0.71196(8) 0.0839(9) Uani 1 1 d . . .
O16 O 0.54485(11) 1.15166(7) 0.75012(10) 0.0822(9) Uani 1 1 d . . .
O17 O 0.04459(11) 0.83717(7) 0.96200(9) 0.0827(9) Uani 1 1 d U . .
O18 O 0.5000 0.0700(8) 0.6862(7) 0.55(2) Uani 1 2 d S . .
H18A H 0.4828 0.0560 0.7040 0.826 Uiso 0.50 1 d PR . .
H18B H 0.5339 0.0665 0.6893 0.826 Uiso 0.50 1 d PR . .


_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
C1 O1 1.246(4) . ?
C1 O2 1.252(4) . ?
C1 C2 1.508(4) . ?
C2 C7 1.359(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.370(4) . ?
C5 C6 1.368(5) . ?
C5 C8 1.503(4) . ?
C6 C7 1.415(5) . ?
C8 O3 1.239(4) . ?
C8 O4 1.254(3) . ?
C9 O6 1.222(5) . ?
C9 O5 1.300(5) . ?
C9 C10 1.513(5) . ?
C10 C23 1.355(5) 16_545 ?
C10 C11 1.376(5) . ?
C11 C21 1.404(5) 16_545 ?
C12 C17 1.344(6) . ?
C12 C13 1.379(5) . ?
C12 C18 1.517(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.384(5) . ?
C15 C16 1.365(5) . ?
C15 C24 1.473(4) 6_565 ?
C16 C17 1.405(5) . ?
C18 O10 1.248(5) . ?
C18 O11 1.260(5) . ?
C19 O12 1.243(3) . ?
C19 O13 1.274(4) . ?
C19 C20 1.511(4) . ?
C20 C22 1.378(5) . ?
C20 C21 1.360(5) . ?
C21 C11 1.404(5) 16 ?
C22 C23 1.379(5) . ?
C23 C10 1.355(5) 16 ?
C24 O15 1.251(4) . ?
C24 O14 1.269(4) . ?
C24 C15 1.473(4) 6_564 ?
C25 N2 1.354(4) . ?
C25 C25 1.367(6) 12_655 ?
C26 N2 1.319(3) 12_655 ?
C26 N2 1.319(3) . ?
C26 N3 1.382(6) . ?
C27 N1 1.357(4) . ?
C27 C27 1.381(7) 12 ?
C28 N1 1.342(3) 12 ?
C28 N1 1.342(3) . ?
C28 N4 1.381(5) . ?
Co1 O12 2.028(2) . ?
Co1 O12 2.028(2) 7_546 ?
Co1 O3 2.040(2) 7_546 ?
Co1 O3 2.040(2) . ?
Co1 O14 2.171(2) . ?
Co1 O14 2.171(2) 7_546 ?
Co2 O13 1.972(2) . ?
Co2 O4 2.005(2) . ?
Co2 N2 2.031(2) . ?
Co2 O14 2.131(2) . ?
Co2 O15 2.232(3) . ?
Co3 O5 1.918(3) . ?
Co3 O11 1.939(2) . ?
Co3 O2 1.961(2) . ?
Co3 N1 2.024(3) . ?
Co4 O6 2.012(3) . ?
Co4 O1 2.033(3) . ?
Co4 O10 2.057(3) . ?
Co4 O7 2.123(4) . ?
Co4 O9 2.169(4) . ?
Co4 O8 2.186(5) . ?
N3 O16 1.252(3) 12_655 ?
N3 O16 1.252(3) . ?
N4 O17 1.238(3) . ?
N4 O17 1.238(3) 12 ?

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
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 117.1(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C8 120.2(3) . . ?
C4 C5 C8 119.6(3) . . ?
C5 C6 C7 119.2(3) . . ?
C2 C7 C6 120.1(3) . . ?
O3 C8 O4 125.4(3) . . ?
O3 C8 C5 117.4(3) . . ?
O4 C8 C5 117.2(3) . . ?
O6 C9 O5 125.5(3) . . ?
O6 C9 C10 119.0(4) . . ?
O5 C9 C10 115.4(3) . . ?
C23 C10 C11 120.6(3) 16_545 . ?
C23 C10 C9 118.4(3) 16_545 . ?
C11 C10 C9 121.0(3) . . ?
C10 C11 C21 120.2(4) . 16_545 ?
C17 C12 C13 119.9(3) . . ?
C17 C12 C18 121.1(3) . . ?
C13 C12 C18 119.0(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 120.2(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C24 120.2(3) . 6_565 ?
C14 C15 C24 120.0(3) . 6_565 ?
C15 C16 C17 119.1(4) . . ?
C12 C17 C16 121.3(4) . . ?
O10 C18 O11 125.9(3) . . ?
O10 C18 C12 118.4(3) . . ?
O11 C18 C12 115.7(3) . . ?
O12 C19 O13 126.4(3) . . ?
O12 C19 C20 117.4(3) . . ?
O13 C19 C20 116.2(3) . . ?
C22 C20 C21 120.2(3) . . ?
C22 C20 C19 119.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C11 118.7(3) . 16 ?
C20 C22 C23 120.9(3) . . ?
C10 C23 C22 119.2(4) 16 . ?
O15 C24 O14 118.6(3) . . ?
O15 C24 C15 119.5(3) . 6_564 ?
O14 C24 C15 121.8(3) . 6_564 ?
N2 C25 C25 108.84(16) . 12_655 ?
N2 C26 N2 116.3(4) 12_655 . ?
N2 C26 N3 121.84(18) 12_655 . ?
N2 C26 N3 121.84(18) . . ?
N1 C27 C27 108.88(19) . 12 ?
N1 C28 N1 114.6(3) 12 . ?
N1 C28 N4 122.71(17) 12 . ?
N1 C28 N4 122.71(17) . . ?
O12 Co1 O12 90.35(12) . 7_546 ?
O12 Co1 O3 168.46(8) . 7_546 ?
O12 Co1 O3 93.41(9) 7_546 7_546 ?
O12 Co1 O3 93.41(9) . . ?
O12 Co1 O3 168.46(8) 7_546 . ?
O3 Co1 O3 85.03(13) 7_546 . ?
O12 Co1 O14 85.22(8) . . ?
O12 Co1 O14 92.36(8) 7_546 . ?
O3 Co1 O14 83.72(8) 7_546 . ?
O3 Co1 O14 98.82(8) . . ?
O12 Co1 O14 92.36(8) . 7_546 ?
O12 Co1 O14 85.22(8) 7_546 7_546 ?
O3 Co1 O14 98.82(8) 7_546 7_546 ?
O3 Co1 O14 83.72(8) . 7_546 ?
O14 Co1 O14 176.58(11) . 7_546 ?
O13 Co2 O4 110.00(9) . . ?
O13 Co2 N2 103.46(10) . . ?
O4 Co2 N2 93.36(9) . . ?
O13 Co2 O14 92.19(9) . . ?
O4 Co2 O14 107.93(9) . . ?
N2 Co2 O14 147.53(9) . . ?
O13 Co2 O15 145.49(10) . . ?
O4 Co2 O15 98.16(10) . . ?
N2 Co2 O15 94.10(10) . . ?
O14 Co2 O15 59.50(9) . . ?
O5 Co3 O11 125.90(13) . . ?
O5 Co3 O2 112.79(11) . . ?
O11 Co3 O2 105.86(11) . . ?
O5 Co3 N1 104.97(12) . . ?
O11 Co3 N1 105.06(12) . . ?
O2 Co3 N1 98.53(10) . . ?
O6 Co4 O1 95.35(11) . . ?
O6 Co4 O10 97.28(13) . . ?
O1 Co4 O10 95.25(12) . . ?
O6 Co4 O7 85.73(14) . . ?
O1 Co4 O7 88.59(13) . . ?
O10 Co4 O7 174.86(14) . . ?
O6 Co4 O9 88.77(14) . . ?
O1 Co4 O9 174.22(14) . . ?
O10 Co4 O9 88.24(14) . . ?
O7 Co4 O9 87.67(15) . . ?
O6 Co4 O8 174.21(15) . . ?
O1 Co4 O8 89.53(14) . . ?
O10 Co4 O8 85.34(15) . . ?
O7 Co4 O8 91.29(17) . . ?
O9 Co4 O8 86.15(16) . . ?
C28 N1 C27 103.8(3) . . ?
C28 N1 Co3 125.7(2) . . ?
C27 N1 Co3 130.5(2) . . ?
C26 N2 C25 103.0(3) . . ?
C26 N2 Co2 123.3(2) . . ?
C25 N2 Co2 132.7(2) . . ?
O16 N3 O16 123.8(4) 12_655 . ?
O16 N3 C26 118.1(2) 12_655 . ?
O16 N3 C26 118.1(2) . . ?
O17 N4 O17 124.9(4) . 12 ?
O17 N4 C28 117.6(2) . . ?
O17 N4 C28 117.6(2) 12 . ?
C1 O1 Co4 143.7(2) . . ?
C1 O2 Co3 124.7(2) . . ?
C8 O3 Co1 141.4(2) . . ?
C8 O4 Co2 123.45(19) . . ?
C9 O5 Co3 121.4(3) . . ?
C9 O6 Co4 145.6(3) . . ?
C18 O10 Co4 138.7(3) . . ?
C18 O11 Co3 122.8(3) . . ?
C19 O12 Co1 137.07(19) . . ?
C19 O13 Co2 128.20(19) . . ?
C24 O14 Co2 92.93(18) . . ?
C24 O14 Co1 134.3(2) . . ?
Co2 O14 Co1 103.22(8) . . ?
C24 O15 Co2 88.8(2) . . ?

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 -0.021 0.001 -0.017 16326 7882 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.118
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_exptl_crystal_preparation       'gas adsorption properties'
