# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_SNNU-51
_database_code_depnum_ccdc_archive 'CCDC 1866054'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H60 Co6 N18 O25'
_chemical_formula_weight         2291.26

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/m

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

_cell_length_a                   19.4081(15)
_cell_length_b                   19.4081(15)
_cell_length_c                   24.197(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7893.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    989
_cell_measurement_theta_min      5.2410
_cell_measurement_theta_max      60.7560

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    5.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            18209
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         66.04
_reflns_number_total             4711
_reflns_number_gt                2535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0004P)²+0.0000P] 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         4711
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.34302(6) 0.56686(6) 0.2500 0.0231(2) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.5000 0.0331(3) Uani 1 2 d S . .
N1 N 0.5107(2) 0.6039(2) 0.46464(13) 0.0347(10) Uani 1 1 d . . .
N2 N 0.3578(3) 0.4649(3) 0.2500 0.0307(13) Uani 1 2 d S . .
N3 N 0.4105(2) 0.4845(3) 0.56293(15) 0.0433(12) Uani 1 1 d . . .
N4 N 0.4478(4) 0.1530(3) 0.2500 0.0453(17) Uani 1 2 d S . .
O1 O 0.58756(18) 0.5861(2) 0.54943(11) 0.0361(8) Uani 1 1 d . . .
O2 O 0.6416(2) 0.7155(2) 0.57201(13) 0.0677(13) Uani 1 1 d . . .
O3 O 0.4272(2) 0.61418(19) 0.31375(12) 0.0449(9) Uani 1 1 d . . .
O4 O 0.2605(2) 0.51245(19) 0.31453(12) 0.0457(9) Uani 1 1 d . . .
O5 O 0.3333 0.6667 0.2500 0.044(2) Uani 1 6 d S . .
C1 C 0.6028(3) 0.6579(3) 0.54166(17) 0.0434(14) Uani 1 1 d . . .
C2 C 0.4688(3) 0.6809(3) 0.33417(17) 0.0336(12) Uani 1 1 d . . .
C3 C 0.5675(3) 0.6709(3) 0.48898(16) 0.0400(13) Uani 1 1 d . . .
C4 C 0.5925(3) 0.7456(3) 0.46653(18) 0.0475(15) Uani 1 1 d . . .
H4 H 0.6301 0.7914 0.4846 0.057 Uiso 1 1 calc R . .
C5 C 0.5600(3) 0.7500(3) 0.41645(17) 0.0445(14) Uani 1 1 d . . .
H5 H 0.5761 0.7993 0.4004 0.053 Uiso 1 1 calc R . .
C6 C 0.5037(3) 0.6810(3) 0.39046(17) 0.0356(13) Uani 1 1 d . . .
C7 C 0.4790(3) 0.6089(3) 0.41655(17) 0.0390(13) Uani 1 1 d . . .
H7 H 0.4394 0.5625 0.4003 0.047 Uiso 1 1 calc R . .
C8 C 0.3646(3) 0.4314(3) 0.29671(16) 0.0422(14) Uani 1 1 d . . .
H8 H 0.3592 0.4521 0.3300 0.051 Uiso 1 1 calc R . .
C9 C 0.3788(3) 0.3690(3) 0.29901(17) 0.0412(14) Uani 1 1 d . . .
H9 H 0.3831 0.3490 0.3329 0.049 Uiso 1 1 calc R . .
C10 C 0.3867(4) 0.3362(4) 0.2500 0.0331(17) Uani 1 2 d S . .
C11 C 0.4384(3) 0.5075(4) 0.61417(18) 0.066(2) Uani 1 1 d . . .
H11 H 0.4931 0.5348 0.6198 0.079 Uiso 1 1 calc R . .
C12 C 0.3888(3) 0.4922(4) 0.65915(19) 0.063(2) Uani 1 1 d . . .
H12 H 0.4106 0.5085 0.6942 0.075 Uiso 1 1 calc R . .
C13 C 0.3062(3) 0.4524(3) 0.65251(17) 0.0455(15) Uani 1 1 d . . .
C14 C 0.2781(3) 0.4300(4) 0.59946(17) 0.062(2) Uani 1 1 d . . .
H14 H 0.2237 0.4039 0.5925 0.074 Uiso 1 1 calc R . .
C15 C 0.3316(3) 0.4466(4) 0.55650(19) 0.0596(19) Uani 1 1 d . . .
H15 H 0.3112 0.4303 0.5211 0.071 Uiso 1 1 calc R . .
C16 C 0.4056(5) 0.2712(4) 0.2500 0.0383(19) Uani 1 2 d S . .
C17 C 0.4153(3) 0.2405(3) 0.29943(18) 0.0453(15) Uani 1 1 d . . .
H17 H 0.4071 0.2582 0.3332 0.054 Uiso 1 1 calc R . .
C18 C 0.4378(3) 0.1823(3) 0.29716(17) 0.0423(15) Uani 1 1 d . . .


_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 O5 2.0376(10) . ?
Co1 O3 2.095(3) . ?
Co1 O3 2.095(3) 10_556 ?
Co1 O4 2.104(3) 10_556 ?
Co1 O4 2.104(3) . ?
Co1 N2 2.138(5) . ?
Co2 O1 2.066(3) 7_666 ?
Co2 O1 2.066(3) . ?
Co2 N1 2.104(4) 7_666 ?
Co2 N1 2.104(4) . ?
Co2 N3 2.215(4) . ?
Co2 N3 2.215(4) 7_666 ?
N1 C7 1.341(5) . ?
N1 C3 1.348(6) . ?
N2 C8 1.342(5) 10_556 ?
N2 C8 1.342(5) . ?
N3 C15 1.336(6) . ?
N3 C11 1.337(5) . ?
N4 C18 1.331(5) . ?
N4 C18 1.331(5) 10_556 ?
O1 C1 1.287(6) . ?
O2 C1 1.230(6) . ?
O3 C2 1.236(5) . ?
O4 C2 1.258(5) 3_565 ?
O5 Co1 2.0376(10) 3_565 ?
O5 Co1 2.0376(10) 2_665 ?
C1 C3 1.526(6) . ?
C2 O4 1.258(5) 2_665 ?
C2 C6 1.520(5) . ?
C3 C4 1.389(6) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C9 1.391(5) 10_556 ?
C10 C16 1.478(8) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 C18 1.500(5) 9_556 ?
C14 C15 1.389(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) 10_556 ?
C16 C17 1.391(5) . ?
C17 C18 1.401(6) . ?
C17 H17 0.9300 . ?
C18 C13 1.500(5) 8_556 ?

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
O5 Co1 O3 90.31(9) . . ?
O5 Co1 O3 90.31(9) . 10_556 ?
O3 Co1 O3 94.83(19) . 10_556 ?
O5 Co1 O4 93.91(10) . 10_556 ?
O3 Co1 O4 175.73(13) . 10_556 ?
O3 Co1 O4 84.52(13) 10_556 10_556 ?
O5 Co1 O4 93.91(10) . . ?
O3 Co1 O4 84.52(13) . . ?
O3 Co1 O4 175.73(13) 10_556 . ?
O4 Co1 O4 95.82(19) 10_556 . ?
O5 Co1 N2 177.89(16) . . ?
O3 Co1 N2 88.26(14) . . ?
O3 Co1 N2 88.26(14) 10_556 . ?
O4 Co1 N2 87.51(14) 10_556 . ?
O4 Co1 N2 87.51(14) . . ?
O1 Co2 O1 180.000(1) 7_666 . ?
O1 Co2 N1 79.25(13) 7_666 7_666 ?
O1 Co2 N1 100.75(13) . 7_666 ?
O1 Co2 N1 100.75(13) 7_666 . ?
O1 Co2 N1 79.25(13) . . ?
N1 Co2 N1 180.00(18) 7_666 . ?
O1 Co2 N3 90.92(14) 7_666 . ?
O1 Co2 N3 89.08(13) . . ?
N1 Co2 N3 84.02(15) 7_666 . ?
N1 Co2 N3 95.98(15) . . ?
O1 Co2 N3 89.08(13) 7_666 7_666 ?
O1 Co2 N3 90.92(14) . 7_666 ?
N1 Co2 N3 95.98(15) 7_666 7_666 ?
N1 Co2 N3 84.02(15) . 7_666 ?
N3 Co2 N3 180.000(1) . 7_666 ?
C7 N1 C3 119.6(4) . . ?
C7 N1 Co2 126.3(3) . . ?
C3 N1 Co2 112.8(3) . . ?
C8 N2 C8 114.7(6) 10_556 . ?
C8 N2 Co1 122.6(3) 10_556 . ?
C8 N2 Co1 122.6(3) . . ?
C15 N3 C11 117.0(4) . . ?
C15 N3 Co2 126.9(3) . . ?
C11 N3 Co2 115.6(3) . . ?
C18 N4 C18 118.0(6) . 10_556 ?
C1 O1 Co2 116.2(3) . . ?
C2 O3 Co1 135.4(3) . . ?
C2 O4 Co1 128.8(3) 3_565 . ?
Co1 O5 Co1 120.000(1) 3_565 2_665 ?
Co1 O5 Co1 120.000(1) 3_565 . ?
Co1 O5 Co1 120.0 2_665 . ?
O2 C1 O1 127.0(5) . . ?
O2 C1 C3 118.1(5) . . ?
O1 C1 C3 114.9(5) . . ?
O3 C2 O4 129.3(4) . 2_665 ?
O3 C2 C6 114.7(4) . . ?
O4 C2 C6 116.0(4) 2_665 . ?
N1 C3 C4 121.7(4) . . ?
N1 C3 C1 115.1(5) . . ?
C4 C3 C1 123.2(5) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C2 118.6(4) . . ?
C5 C6 C2 123.0(4) . . ?
N1 C7 C6 121.9(5) . . ?
N1 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N2 C8 C9 124.9(4) . . ?
N2 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C9 116.9(6) . 10_556 ?
C9 C10 C16 121.5(3) . . ?
C9 C10 C16 121.5(3) 10_556 . ?
N3 C11 C12 122.4(5) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 116.4(4) . . ?
C14 C13 C18 125.3(5) . 9_556 ?
C12 C13 C18 118.2(4) . 9_556 ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 124.0(5) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C17 C16 C17 118.7(6) 10_556 . ?
C17 C16 C10 120.7(3) 10_556 . ?
C17 C16 C10 120.7(3) . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N4 C18 C17 123.3(4) . . ?
N4 C18 C13 113.3(4) . 8_556 ?
C17 C18 C13 123.5(4) . 8_556 ?

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
O1 Co2 N1 C7 -11.5(4) 7_666 . . . ?
O1 Co2 N1 C7 168.5(4) . . . . ?
N1 Co2 N1 C7 -144(33) 7_666 . . . ?
N3 Co2 N1 C7 -103.6(4) . . . . ?
N3 Co2 N1 C7 76.4(4) 7_666 . . . ?
O1 Co2 N1 C3 -178.0(3) 7_666 . . . ?
O1 Co2 N1 C3 2.0(3) . . . . ?
N1 Co2 N1 C3 50(33) 7_666 . . . ?
N3 Co2 N1 C3 89.9(3) . . . . ?
N3 Co2 N1 C3 -90.1(3) 7_666 . . . ?
O5 Co1 N2 C8 -88.5(5) . . . 10_556 ?
O3 Co1 N2 C8 -136.0(5) . . . 10_556 ?
O3 Co1 N2 C8 -41.1(5) 10_556 . . 10_556 ?
O4 Co1 N2 C8 43.5(5) 10_556 . . 10_556 ?
O4 Co1 N2 C8 139.4(5) . . . 10_556 ?
O5 Co1 N2 C8 88.5(5) . . . . ?
O3 Co1 N2 C8 41.1(5) . . . . ?
O3 Co1 N2 C8 136.0(5) 10_556 . . . ?
O4 Co1 N2 C8 -139.4(5) 10_556 . . . ?
O4 Co1 N2 C8 -43.5(5) . . . . ?
O1 Co2 N3 C15 -14.2(5) 7_666 . . . ?
O1 Co2 N3 C15 165.8(5) . . . . ?
N1 Co2 N3 C15 -93.2(5) 7_666 . . . ?
N1 Co2 N3 C15 86.8(5) . . . . ?
N3 Co2 N3 C15 98(100) 7_666 . . . ?
O1 Co2 N3 C11 157.3(4) 7_666 . . . ?
O1 Co2 N3 C11 -22.7(4) . . . . ?
N1 Co2 N3 C11 78.2(4) 7_666 . . . ?
N1 Co2 N3 C11 -101.8(4) . . . . ?
N3 Co2 N3 C11 -90(100) 7_666 . . . ?
O1 Co2 O1 C1 -13(11) 7_666 . . . ?
N1 Co2 O1 C1 -173.4(3) 7_666 . . . ?
N1 Co2 O1 C1 6.6(3) . . . . ?
N3 Co2 O1 C1 -89.6(3) . . . . ?
N3 Co2 O1 C1 90.4(3) 7_666 . . . ?
O5 Co1 O3 C2 -15.5(5) . . . . ?
O3 Co1 O3 C2 74.8(5) 10_556 . . . ?
O4 Co1 O3 C2 155.9(17) 10_556 . . . ?
O4 Co1 O3 C2 -109.4(5) . . . . ?
N2 Co1 O3 C2 162.9(5) . . . . ?
O5 Co1 O4 C2 14.0(4) . . . 3_565 ?
O3 Co1 O4 C2 103.9(4) . . . 3_565 ?
O3 Co1 O4 C2 -174.7(17) 10_556 . . 3_565 ?
O4 Co1 O4 C2 -80.4(4) 10_556 . . 3_565 ?
N2 Co1 O4 C2 -167.6(4) . . . 3_565 ?
O3 Co1 O5 Co1 -132.58(10) . . . 3_565 ?
O3 Co1 O5 Co1 132.58(10) 10_556 . . 3_565 ?
O4 Co1 O5 Co1 48.06(10) 10_556 . . 3_565 ?
O4 Co1 O5 Co1 -48.06(10) . . . 3_565 ?
N2 Co1 O5 Co1 180.0 . . . 3_565 ?
O3 Co1 O5 Co1 47.42(10) . . . 2_665 ?
O3 Co1 O5 Co1 -47.42(10) 10_556 . . 2_665 ?
O4 Co1 O5 Co1 -131.94(10) 10_556 . . 2_665 ?
O4 Co1 O5 Co1 131.94(10) . . . 2_665 ?
N2 Co1 O5 Co1 0.0 . . . 2_665 ?
Co2 O1 C1 O2 166.4(5) . . . . ?
Co2 O1 C1 C3 -13.1(5) . . . . ?
Co1 O3 C2 O4 -18.1(9) . . . 2_665 ?
Co1 O3 C2 C6 163.5(3) . . . . ?
C7 N1 C3 C4 2.3(7) . . . . ?
Co2 N1 C3 C4 169.8(4) . . . . ?
C7 N1 C3 C1 -176.5(4) . . . . ?
Co2 N1 C3 C1 -9.0(5) . . . . ?
O2 C1 C3 N1 -164.7(5) . . . . ?
O1 C1 C3 N1 14.9(7) . . . . ?
O2 C1 C3 C4 16.6(8) . . . . ?
O1 C1 C3 C4 -163.8(5) . . . . ?
N1 C3 C4 C5 -2.9(8) . . . . ?
C1 C3 C4 C5 175.8(5) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C7 2.3(8) . . . . ?
C4 C5 C6 C2 -176.5(5) . . . . ?
O3 C2 C6 C7 -7.6(7) . . . . ?
O4 C2 C6 C7 173.8(5) 2_665 . . . ?
O3 C2 C6 C5 171.2(5) . . . . ?
O4 C2 C6 C5 -7.4(7) 2_665 . . . ?
C3 N1 C7 C6 0.8(7) . . . . ?
Co2 N1 C7 C6 -164.9(4) . . . . ?
C5 C6 C7 N1 -3.1(8) . . . . ?
C2 C6 C7 N1 175.8(4) . . . . ?
C8 N2 C8 C9 1.3(10) 10_556 . . . ?
Co1 N2 C8 C9 -176.0(4) . . . . ?
N2 C8 C9 C10 -0.4(10) . . . . ?
C8 C9 C10 C9 -0.6(11) . . . 10_556 ?
C8 C9 C10 C16 177.3(6) . . . . ?
C15 N3 C11 C12 1.0(10) . . . . ?
Co2 N3 C11 C12 -171.4(5) . . . . ?
N3 C11 C12 C13 -1.0(11) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C18 -179.7(6) . . . 9_556 ?
C12 C13 C14 C15 0.8(10) . . . . ?
C18 C13 C14 C15 -179.5(6) 9_556 . . . ?
C11 N3 C15 C14 -0.1(10) . . . . ?
Co2 N3 C15 C14 171.3(5) . . . . ?
C13 C14 C15 N3 -0.8(10) . . . . ?
C9 C10 C16 C17 -178.3(6) . . . 10_556 ?
C9 C10 C16 C17 -0.6(11) 10_556 . . 10_556 ?
C9 C10 C16 C17 0.6(11) . . . . ?
C9 C10 C16 C17 178.3(6) 10_556 . . . ?
C17 C16 C17 C18 2.7(11) 10_556 . . . ?
C10 C16 C17 C18 -176.2(6) . . . . ?
C18 N4 C18 C17 1.8(12) 10_556 . . . ?
C18 N4 C18 C13 -178.7(4) 10_556 . . 8_556 ?
C16 C17 C18 N4 -2.3(10) . . . . ?
C16 C17 C18 C13 178.3(6) . . . 8_556 ?

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
1 0.000 0.000 -0.003 3019.4 881.8
2 0.333 0.667 0.750 395.6 101.9
3 0.667 0.333 0.250 395.7 94.7
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.04
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.403
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_SNNU-52
_database_code_depnum_ccdc_archive 'CCDC 1866055'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C204 H120 N36 Ni12 O50)'
_chemical_formula_sum            'C102 H60 N18 Ni6 O25'
_chemical_formula_weight         2289.94
_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'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 '-x, -y, -z'
8 '-x+y, -x, -z-1/2'
9 'y, -x+y, -z'
10 'x, y, -z-1/2'
11 'x-y, x, -z'
12 '-y, x-y, -z-1/2'

_cell_length_a                   19.2359(13)
_cell_length_b                   19.2359(13)
_cell_length_c                   24.063(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7710.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.8050
_cell_measurement_theta_min      5.3050
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17650
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2437
_reflns_number_total             4615
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0899P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed U13: Ni1(0) N2(0) N4(0) O5(0) C10(0) C11(0)
 Fixed U23: Ni1(0) N2(0) N4(0) O5(0) C10(0) C11(0)
 Fixed Uiso: H4(0.076) H5(0.072) H7(0.055) H8(0.054) H9(0.06) H12(0.073)
 H14(0.088) H15(0.095) H17(0.099) H18(0.091)
 Fixed X: Ni2(0) O5(0.3333) H4(0.1592) H5(0.2207) H7(0.1201) H8(0.358)
 H9(0.3773) H12(0.4108) H14(0.4332) H15(0.4103) H17(0.5133) H18(0.5377)
 Fixed Y: Ni2(0.5) O5(0.6667) H4(0.3696) H5(0.4217) H7(0.56) H8(0.4555)
 H9(0.3472) H12(0.2597) H14(0.1195) H15(0.1849) H17(0.0997) H18(0.0425)
 Fixed Z: Ni1(0.25) Ni2(0) N2(0.25) N4(0.25) O5(0.25) H4(0.0155) H5(0.1014)
 H7(0.1004) H8(0.3303) H9(0.3336) C10(0.25) C11(0.25) H12(0.1665) H14(0.0195)
 H15(0.0911) H17(0.1942) H18(0.1192)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 0.34163(7) 0.56641(7) 0.2500 0.0333(3) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.0000 0.0450(3) Uani 1 2 d S . .
N1 N 0.0902(3) 0.4889(3) 0.03554(14) 0.0448(11) Uani 1 1 d . . .
N2 N 0.3536(3) 0.4649(3) 0.2500 0.0352(13) Uani 1 2 d S . .
N3 N 0.4884(3) 0.0741(3) 0.06118(15) 0.0505(12) Uani 1 1 d . . .
N4 N 0.4533(5) 0.1565(4) 0.2500 0.061(2) Uani 1 2 d S . .
O1 O -0.0059(2) 0.4099(2) -0.04908(12) 0.0474(9) Uani 1 1 d . . .
O2 O 0.0707(3) 0.3556(3) -0.07164(17) 0.0876(15) Uani 1 1 d . . .
O3 O 0.2595(2) 0.5139(2) 0.18666(12) 0.0456(9) Uani 1 1 d . . .
O4 O 0.4247(2) 0.6117(2) 0.18713(12) 0.0454(9) Uani 1 1 d . . .
O5 O 0.3333 0.6667 0.2500 0.0351(17) Uani 1 6 d S . .
C1 C 0.0510(4) 0.3953(4) -0.0405(2) 0.0596(16) Uani 1 1 d . . .
C2 C 0.2118(3) 0.5318(3) 0.16619(18) 0.0427(12) Uani 1 1 d . . .
C3 C 0.1012(3) 0.4315(3) 0.01175(19) 0.0510(14) Uani 1 1 d . . .
C4 C 0.1507(4) 0.4072(4) 0.0340(2) 0.0633(17) Uani 1 1 d . . .
H4 H 0.1592 0.3696 0.0155 0.076 Uiso 1 1 calc R . .
C5 C 0.1885(4) 0.4392(4) 0.0848(2) 0.0602(16) Uani 1 1 d . . .
H5 H 0.2207 0.4217 0.1014 0.072 Uiso 1 1 calc R . .
C6 C 0.1772(3) 0.4970(3) 0.10946(19) 0.0452(13) Uani 1 1 d . . .
C7 C 0.1275(3) 0.5207(3) 0.08363(19) 0.0456(13) Uani 1 1 d . . .
H7 H 0.1201 0.5600 0.1004 0.055 Uiso 1 1 calc R . .
C8 C 0.3616(3) 0.4331(3) 0.29694(18) 0.0449(13) Uani 1 1 d . . .
H8 H 0.3580 0.4555 0.3303 0.054 Uiso 1 1 calc R . .
C9 C 0.3751(4) 0.3687(3) 0.29948(18) 0.0500(14) Uani 1 1 d . . .
H9 H 0.3773 0.3472 0.3336 0.060 Uiso 1 1 calc R . .
C10 C 0.3852(5) 0.3365(4) 0.2500 0.0405(17) Uani 1 2 d S . .
C11 C 0.4068(5) 0.2718(5) 0.2500 0.051(2) Uani 1 2 d S . .
C12 C 0.4186(4) 0.2415(4) 0.2005(2) 0.0612(17) Uani 1 1 d . . .
H12 H 0.4108 0.2597 0.1665 0.073 Uiso 1 1 calc R . .
C13 C 0.4416(4) 0.1847(4) 0.2021(2) 0.0623(18) Uani 1 1 d . . .
C14 C 0.4505(5) 0.1162(4) 0.0550(2) 0.074(2) Uani 1 1 d . . .
H14 H 0.4332 0.1195 0.0195 0.088 Uiso 1 1 calc R . .
C15 C 0.4354(5) 0.1552(4) 0.0982(2) 0.079(2) Uani 1 1 d . . .
H15 H 0.4103 0.1849 0.0911 0.095 Uiso 1 1 calc R . .
C16 C 0.4583(4) 0.1492(4) 0.1518(2) 0.0625(17) Uani 1 1 d . . .
C17 C 0.4969(5) 0.1056(5) 0.1590(2) 0.082(2) Uani 1 1 d . . .
H17 H 0.5133 0.0997 0.1942 0.099 Uiso 1 1 calc R . .
C18 C 0.5107(4) 0.0707(4) 0.1133(2) 0.076(2) Uani 1 1 d . . .
H18 H 0.5377 0.0425 0.1192 0.091 Uiso 1 1 calc R . .


_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
Ni1 N2 2.078(5) . ?
Ni1 O3 2.060(3) 10_556 ?
Ni1 O3 2.060(3) . ?
Ni1 O4 2.052(3) . ?
Ni1 O4 2.052(3) 10_556 ?
Ni1 O5 2.0131(11) . ?
Ni2 N1 2.039(4) 7_565 ?
Ni2 N1 2.039(4) . ?
Ni2 N3 2.137(4) 3 ?
Ni2 N3 2.137(4) 9_565 ?
Ni2 O1 2.053(4) 7_565 ?
Ni2 O1 2.053(4) . ?
N1 C3 1.351(6) . ?
N1 C7 1.338(6) . ?
N2 C8 1.329(5) . ?
N2 C8 1.329(5) 10_556 ?
N3 Ni2 2.137(4) 5 ?
N3 C14 1.340(7) . ?
N3 C18 1.337(6) . ?
N4 C13 1.339(6) . ?
N4 C13 1.339(6) 10_556 ?
O1 C1 1.276(7) . ?
O2 C1 1.256(7) . ?
O3 C2 1.231(6) . ?
O4 C2 1.259(6) 3_665 ?
O5 Ni1 2.0131(11) 3_665 ?
O5 Ni1 2.0131(11) 8_566 ?
C1 C3 1.525(7) . ?
C2 O4 1.259(6) 5_565 ?
C2 C6 1.520(6) . ?
C3 C4 1.363(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(7) . ?
C6 C7 1.393(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(6) . ?
C10 C9 1.400(6) 10_556 ?
C10 C11 1.495(10) . ?
C11 C12 1.394(6) . ?
C11 C12 1.394(6) 10_556 ?
C12 H12 0.9300 . ?
C12 C13 1.370(7) . ?
C13 C16 1.503(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(7) . ?
C16 C17 1.381(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(7) . ?
C18 H18 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
O3 Ni1 N2 87.59(14) 10_556 . ?
O3 Ni1 N2 87.59(14) . . ?
O3 Ni1 O3 95.4(2) . 10_556 ?
O4 Ni1 N2 88.27(15) 10_556 . ?
O4 Ni1 N2 88.27(15) . . ?
O4 Ni1 O3 175.85(15) 10_556 . ?
O4 Ni1 O3 84.62(14) 10_556 10_556 ?
O4 Ni1 O3 175.85(15) . 10_556 ?
O4 Ni1 O3 84.62(14) . . ?
O4 Ni1 O4 95.0(2) 10_556 . ?
O5 Ni1 N2 178.43(17) . . ?
O5 Ni1 O3 93.47(10) . . ?
O5 Ni1 O3 93.47(10) . 10_556 ?
O5 Ni1 O4 90.67(10) . . ?
O5 Ni1 O4 90.67(10) . 10_556 ?
N1 Ni2 N1 180.0 . 7_565 ?
N1 Ni2 N3 95.47(17) . 9_565 ?
N1 Ni2 N3 95.47(17) 7_565 3 ?
N1 Ni2 N3 84.53(17) 7_565 9_565 ?
N1 Ni2 N3 84.53(17) . 3 ?
N1 Ni2 O1 98.97(15) . 7_565 ?
N1 Ni2 O1 98.97(15) 7_565 . ?
N1 Ni2 O1 81.03(15) 7_565 7_565 ?
N1 Ni2 O1 81.03(15) . . ?
N3 Ni2 N3 180.0(3) 3 9_565 ?
O1 Ni2 N3 89.38(15) . 9_565 ?
O1 Ni2 N3 90.62(15) . 3 ?
O1 Ni2 N3 89.38(15) 7_565 3 ?
O1 Ni2 N3 90.62(15) 7_565 9_565 ?
O1 Ni2 O1 180.00(19) 7_565 . ?
C3 N1 Ni2 113.4(3) . . ?
C7 N1 Ni2 127.3(4) . . ?
C7 N1 C3 118.2(4) . . ?
C8 N2 Ni1 121.7(3) 10_556 . ?
C8 N2 Ni1 121.7(3) . . ?
C8 N2 C8 116.4(6) . 10_556 ?
C14 N3 Ni2 126.5(3) . 5 ?
C14 N3 C18 114.7(5) . . ?
C18 N3 Ni2 118.1(4) . 5 ?
C13 N4 C13 118.7(7) 10_556 . ?
C1 O1 Ni2 113.7(3) . . ?
C2 O3 Ni1 130.9(3) . . ?
C2 O4 Ni1 135.1(3) 3_665 . ?
Ni1 O5 Ni1 120.0 3_665 . ?
Ni1 O5 Ni1 120.000(1) 8_566 . ?
Ni1 O5 Ni1 120.0 8_566 3_665 ?
O1 C1 C3 116.7(5) . . ?
O2 C1 O1 126.2(5) . . ?
O2 C1 C3 117.1(6) . . ?
O3 C2 O4 127.5(4) . 5_565 ?
O3 C2 C6 117.4(5) . . ?
O4 C2 C6 115.0(5) 5_565 . ?
N1 C3 C1 113.7(5) . . ?
N1 C3 C4 122.4(5) . . ?
C4 C3 C1 123.9(5) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C2 122.2(5) . . ?
C5 C6 C7 119.0(5) . . ?
C7 C6 C2 118.6(5) . . ?
N1 C7 C6 122.4(5) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 H8 117.8 . . ?
N2 C8 C9 124.3(4) . . ?
C9 C8 H8 117.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C9 116.5(6) . 10_556 ?
C9 C10 C11 121.8(3) 10_556 . ?
C9 C10 C11 121.8(3) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 C10 121.2(4) 10_556 . ?
C12 C11 C12 117.5(7) 10_556 . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
N4 C13 C12 122.4(5) . . ?
N4 C13 C16 113.1(5) . . ?
C12 C13 C16 124.5(5) . . ?
N3 C14 H14 117.8 . . ?
N3 C14 C15 124.3(5) . . ?
C15 C14 H14 117.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C13 124.3(5) . . ?
C17 C16 C13 118.4(5) . . ?
C17 C16 C15 117.3(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
N3 C18 C17 125.4(6) . . ?
N3 C18 H18 117.3 . . ?
C17 C18 H18 117.3 . . ?

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
Ni1 N2 C8 C9 -175.6(5) . . . . ?
Ni1 O3 C2 O4 -18.8(8) . . . 5_565 ?
Ni1 O3 C2 C6 162.3(3) . . . . ?
Ni2 N1 C3 C1 7.1(6) . . . . ?
Ni2 N1 C3 C4 -170.8(5) . . . . ?
Ni2 N1 C7 C6 167.2(4) . . . . ?
Ni2 N3 C14 C15 171.2(6) 5 . . . ?
Ni2 N3 C18 C17 -170.4(6) 5 . . . ?
Ni2 O1 C1 O2 -164.8(5) . . . . ?
Ni2 O1 C1 C3 13.4(6) . . . . ?
N1 Ni2 N1 C3 -30(44) 7_565 . . . ?
N1 Ni2 N1 C7 162(44) 7_565 . . . ?
N1 Ni2 O1 C1 172.5(4) 7_565 . . . ?
N1 Ni2 O1 C1 -7.5(4) . . . . ?
N1 C3 C4 C5 3.5(9) . . . . ?
N2 Ni1 O3 C2 167.8(5) . . . . ?
N2 Ni1 O4 C2 -163.3(5) . . . 3_665 ?
N2 Ni1 O5 Ni1 0.0 . . . 3_665 ?
N2 Ni1 O5 Ni1 180.0 . . . 8_566 ?
N2 C8 C9 C10 3.5(10) . . . . ?
N3 Ni2 N1 C3 91.0(4) 3 . . . ?
N3 Ni2 N1 C3 -89.0(4) 9_565 . . . ?
N3 Ni2 N1 C7 103.7(4) 9_565 . . . ?
N3 Ni2 N1 C7 -76.3(4) 3 . . . ?
N3 Ni2 O1 C1 88.2(4) 9_565 . . . ?
N3 Ni2 O1 C1 -91.8(4) 3 . . . ?
N3 C14 C15 C16 -2.0(12) . . . . ?
N4 C13 C16 C15 166.2(8) . . . . ?
N4 C13 C16 C17 -11.9(10) . . . . ?
O1 Ni2 N1 C3 179.5(3) 7_565 . . . ?
O1 Ni2 N1 C3 -0.5(3) . . . . ?
O1 Ni2 N1 C7 -167.8(4) . . . . ?
O1 Ni2 N1 C7 12.2(4) 7_565 . . . ?
O1 Ni2 O1 C1 141(100) 7_565 . . . ?
O1 C1 C3 N1 -14.1(7) . . . . ?
O1 C1 C3 C4 163.8(6) . . . . ?
O2 C1 C3 N1 164.3(5) . . . . ?
O2 C1 C3 C4 -17.8(9) . . . . ?
O3 Ni1 N2 C8 45.6(5) . . . 10_556 ?
O3 Ni1 N2 C8 -141.1(5) . . . . ?
O3 Ni1 N2 C8 141.1(5) 10_556 . . 10_556 ?
O3 Ni1 N2 C8 -45.6(5) 10_556 . . . ?
O3 Ni1 O3 C2 80.4(5) 10_556 . . . ?
O3 Ni1 O4 C2 109.0(5) . . . 3_665 ?
O3 Ni1 O4 C2 -160.0(19) 10_556 . . 3_665 ?
O3 Ni1 O5 Ni1 -132.17(10) . . . 3_665 ?
O3 Ni1 O5 Ni1 47.83(10) . . . 8_566 ?
O3 Ni1 O5 Ni1 132.17(10) 10_556 . . 3_665 ?
O3 Ni1 O5 Ni1 -47.83(10) 10_556 . . 8_566 ?
O3 C2 C6 C5 9.1(8) . . . . ?
O3 C2 C6 C7 -175.6(5) . . . . ?
O4 Ni1 N2 C8 39.1(5) 10_556 . . . ?
O4 Ni1 N2 C8 -39.1(5) . . . 10_556 ?
O4 Ni1 N2 C8 134.2(5) . . . . ?
O4 Ni1 N2 C8 -134.2(5) 10_556 . . 10_556 ?
O4 Ni1 O3 C2 -103.7(5) . . . . ?
O4 Ni1 O3 C2 171.0(19) 10_556 . . . ?
O4 Ni1 O4 C2 -75.2(5) 10_556 . . 3_665 ?
O4 Ni1 O5 Ni1 132.49(10) . . . 8_566 ?
O4 Ni1 O5 Ni1 -47.51(10) . . . 3_665 ?
O4 Ni1 O5 Ni1 -132.49(10) 10_556 . . 8_566 ?
O4 Ni1 O5 Ni1 47.51(10) 10_556 . . 3_665 ?
O4 C2 C6 C5 -170.0(5) 5_565 . . . ?
O4 C2 C6 C7 5.3(7) 5_565 . . . ?
O5 Ni1 N2 C8 -86.6(5) . . . 10_556 ?
O5 Ni1 N2 C8 86.6(5) . . . . ?
O5 Ni1 O3 C2 -13.4(5) . . . . ?
O5 Ni1 O4 C2 15.6(5) . . . 3_665 ?
C1 C3 C4 C5 -174.3(5) . . . . ?
C2 C6 C7 N1 -175.3(5) . . . . ?
C3 N1 C7 C6 0.4(8) . . . . ?
C3 C4 C5 C6 -2.8(9) . . . . ?
C4 C5 C6 C2 176.4(5) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C5 C6 C7 N1 0.2(8) . . . . ?
C7 N1 C3 C1 175.7(4) . . . . ?
C7 N1 C3 C4 -2.3(8) . . . . ?
C8 N2 C8 C9 -2.0(11) 10_556 . . . ?
C8 C9 C10 C9 -4.5(11) . . . 10_556 ?
C8 C9 C10 C11 174.7(7) . . . . ?
C9 C10 C11 C12 0.7(12) 10_556 . . . ?
C9 C10 C11 C12 -178.5(7) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . 10_556 ?
C9 C10 C11 C12 178.5(7) 10_556 . . 10_556 ?
C10 C11 C12 C13 177.2(7) . . . . ?
C11 C12 C13 N4 0.1(12) . . . . ?
C11 C12 C13 C16 -178.3(7) . . . . ?
C12 C11 C12 C13 -0.7(13) 10_556 . . . ?
C12 C13 C16 C15 -15.3(12) . . . . ?
C12 C13 C16 C17 166.7(8) . . . . ?
C13 N4 C13 C12 0.4(14) 10_556 . . . ?
C13 N4 C13 C16 179.0(5) 10_556 . . . ?
C13 C16 C17 C18 178.3(7) . . . . ?
C14 N3 C18 C17 0.7(11) . . . . ?
C14 C15 C16 C13 -176.7(7) . . . . ?
C14 C15 C16 C17 1.4(12) . . . . ?
C15 C16 C17 C18 0.1(12) . . . . ?
C16 C17 C18 N3 -1.2(13) . . . . ?
C18 N3 C14 C15 0.9(11) . . . . ?

_platon_squeeze_details          
;

;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.003 2980.3 684.4
2 0.333 0.667 0.750 371.4 57.4
3 0.667 0.333 0.250 371.5 59.7

####################################################################### 
# 
# 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_SNNU-54
_database_code_depnum_ccdc_archive 'CCDC 1866056'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H54 Co6 N24 O25'
_chemical_formula_weight         2297.21

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P-6c2

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

_cell_length_a                   19.2411(6)
_cell_length_b                   19.2411(6)
_cell_length_c                   23.8936(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7660.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2130
_cell_measurement_theta_min      4.5290
_cell_measurement_theta_max      55.3640

_exptl_crystal_description       hexagram
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            17415
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         66.00
_reflns_number_total             4548
_reflns_number_gt                3322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.1233P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(9)
_refine_ls_number_reflns         4548
_refine_ls_number_parameters     236
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.89237(8) 0.89753(7) 0.7500 0.0351(3) Uani 1 2 d S . .
Co2 Co 0.81411(4) 0.62822(8) 1.0000 0.0423(3) Uani 1 2 d S . .
N1 N 0.9182(3) 0.7188(4) 0.9542(2) 0.0484(13) Uani 1 1 d . . .
N2 N 0.7836(4) 0.7847(4) 0.7500 0.0450(15) Uani 1 2 d S . .
N3 N 0.6053(4) 0.4953(4) 0.7004(2) 0.0587(15) Uani 1 1 d . . .
N4 N 0.5447(6) 0.3717(5) 0.7500 0.067(3) Uani 1 2 d S . .
N5 N 0.4587(4) 0.2695(4) 0.5582(2) 0.0596(15) Uani 1 1 d . . .
O1 O 0.9059(3) 0.6356(3) 1.0469(2) 0.0623(13) Uani 1 1 d . . .
O2 O 1.0415(5) 0.7006(6) 1.0573(3) 0.128(3) Uani 1 1 d U . .
O3 O 0.9298(3) 0.8464(3) 0.8134(2) 0.0602(13) Uani 1 1 d . . .
O4 O 1.0642(3) 0.9094(3) 0.8137(2) 0.0554(12) Uani 1 1 d . . .
O5 O 1.0000 1.0000 0.7500 0.068(4) Uani 1 6 d S . .
C1 C 0.9791(5) 0.6865(6) 1.0323(3) 0.077(3) Uani 1 1 d . . .
C2 C 0.9973(5) 0.8613(4) 0.8314(2) 0.0519(15) Uani 1 1 d . . .
C3 C 0.9874(5) 0.7309(5) 0.9777(3) 0.0596(18) Uani 1 1 d . . .
C4 C 1.0610(6) 0.7793(7) 0.9556(4) 0.095(4) Uani 1 1 d . . .
H4 H 1.1068 0.7829 0.9714 0.114 Uiso 1 1 calc R . .
C5 C 1.0654(5) 0.8244(6) 0.9070(4) 0.077(3) Uani 1 1 d . . .
H5 H 1.1148 0.8610 0.8915 0.093 Uiso 1 1 calc R . .
C6 C 0.9944(5) 0.8123(4) 0.8832(2) 0.0574(16) Uani 1 1 d . . .
C7 C 0.9233(4) 0.7578(5) 0.9081(3) 0.0509(17) Uani 1 1 d . . .
H7 H 0.8758 0.7480 0.8910 0.061 Uiso 1 1 calc R . .
C8 C 0.7548(4) 0.7441(4) 0.7023(2) 0.0472(15) Uani 1 1 d . . .
H8 H 0.7723 0.7724 0.6689 0.057 Uiso 1 1 calc R . .
C9 C 0.7009(4) 0.6630(5) 0.6996(3) 0.0544(17) Uani 1 1 d . . .
H9 H 0.6816 0.6373 0.6655 0.065 Uiso 1 1 calc R . .
C10 C 0.6763(7) 0.6209(6) 0.7500 0.056(3) Uani 1 2 d S . .
C11 C 0.6244(6) 0.5310(5) 0.7500 0.049(2) Uani 1 2 d S . .
C12 C 0.5633(5) 0.4116(4) 0.7021(3) 0.0579(18) Uani 1 1 d . . .
C13 C 0.4706(6) 0.2397(5) 0.6057(3) 0.075(2) Uani 1 1 d . . .
H13 H 0.4539 0.1852 0.6068 0.090 Uiso 1 1 calc R . .
C14 C 0.5060(6) 0.2849(5) 0.6528(4) 0.079(3) Uani 1 1 d . . .
H14 H 0.5102 0.2610 0.6855 0.095 Uiso 1 1 calc R . .
C15 C 0.5351(5) 0.3665(4) 0.6505(3) 0.0590(19) Uani 1 1 d . . .
C16 C 0.5302(5) 0.4003(5) 0.6006(3) 0.067(2) Uani 1 1 d . . .
H16 H 0.5539 0.4556 0.5968 0.081 Uiso 1 1 calc R . .
C17 C 0.4896(6) 0.3500(5) 0.5567(3) 0.072(2) Uani 1 1 d . . .
H17 H 0.4830 0.3725 0.5241 0.086 Uiso 1 1 calc R . .


_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 O5 2.0231(12) . ?
Co1 O4 2.086(5) 5_675 ?
Co1 O4 2.086(5) 2_676 ?
Co1 O3 2.119(5) . ?
Co1 O3 2.119(5) 4_556 ?
Co1 N2 2.133(7) . ?
Co2 O1 2.036(5) . ?
Co2 O1 2.036(5) 11_657 ?
Co2 N5 2.152(6) 10_665 ?
Co2 N5 2.152(6) 2_666 ?
Co2 N1 2.180(6) . ?
Co2 N1 2.180(6) 11_657 ?
N1 C7 1.309(9) . ?
N1 C3 1.353(9) . ?
N2 C8 1.334(7) . ?
N2 C8 1.334(7) 4_556 ?
N3 C11 1.326(7) . ?
N3 C12 1.395(9) . ?
N4 C12 1.323(8) 4_556 ?
N4 C12 1.323(8) . ?
N5 C13 1.340(10) . ?
N5 C17 1.354(9) . ?
N5 Co2 2.152(6) 6_656 ?
O1 C1 1.299(10) . ?
O2 C1 1.243(10) . ?
O3 C2 1.259(9) . ?
O4 C2 1.225(9) . ?
O4 Co1 2.086(5) 3_765 ?
O5 Co1 2.0231(12) 3_765 ?
O5 Co1 2.0231(12) 2_676 ?
C1 C3 1.523(10) . ?
C2 C6 1.540(8) . ?
C3 C4 1.354(12) . ?
C4 C5 1.427(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(9) . ?
C9 H9 0.9300 . ?
C10 C9 1.395(9) 4_556 ?
C10 C11 1.503(13) . ?
C11 N3 1.326(7) 4_556 ?
C12 C15 1.448(9) . ?
C13 C14 1.378(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(10) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 H17 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
O5 Co1 O4 94.02(14) . 5_675 ?
O5 Co1 O4 94.02(14) . 2_676 ?
O4 Co1 O4 93.6(3) 5_675 2_676 ?
O5 Co1 O3 91.87(15) . . ?
O4 Co1 O3 87.22(18) 5_675 . ?
O4 Co1 O3 173.97(19) 2_676 . ?
O5 Co1 O3 91.87(15) . 4_556 ?
O4 Co1 O3 173.97(19) 5_675 4_556 ?
O4 Co1 O3 87.22(18) 2_676 4_556 ?
O3 Co1 O3 91.3(3) . 4_556 ?
O5 Co1 N2 175.7(3) . . ?
O4 Co1 N2 88.9(2) 5_675 . ?
O4 Co1 N2 88.9(2) 2_676 . ?
O3 Co1 N2 85.1(2) . . ?
O3 Co1 N2 85.1(2) 4_556 . ?
O1 Co2 O1 173.1(3) . 11_657 ?
O1 Co2 N5 89.0(2) . 10_665 ?
O1 Co2 N5 95.6(2) 11_657 10_665 ?
O1 Co2 N5 95.6(2) . 2_666 ?
O1 Co2 N5 89.0(2) 11_657 2_666 ?
N5 Co2 N5 95.4(4) 10_665 2_666 ?
O1 Co2 N1 78.6(2) . . ?
O1 Co2 N1 96.5(2) 11_657 . ?
N5 Co2 N1 167.6(2) 10_665 . ?
N5 Co2 N1 87.5(2) 2_666 . ?
O1 Co2 N1 96.5(2) . 11_657 ?
O1 Co2 N1 78.62(19) 11_657 11_657 ?
N5 Co2 N1 87.5(2) 10_665 11_657 ?
N5 Co2 N1 167.6(2) 2_666 11_657 ?
N1 Co2 N1 92.4(3) . 11_657 ?
C7 N1 C3 117.7(6) . . ?
C7 N1 Co2 131.0(5) . . ?
C3 N1 Co2 111.1(4) . . ?
C8 N2 C8 117.2(7) . 4_556 ?
C8 N2 Co1 120.3(4) . . ?
C8 N2 Co1 120.3(4) 4_556 . ?
C11 N3 C12 115.0(6) . . ?
C12 N4 C12 119.6(9) 4_556 . ?
C13 N5 C17 116.2(7) . . ?
C13 N5 Co2 117.5(5) . 6_656 ?
C17 N5 Co2 124.7(5) . 6_656 ?
C1 O1 Co2 118.7(5) . . ?
C2 O3 Co1 133.7(4) . . ?
C2 O4 Co1 132.2(4) . 3_765 ?
Co1 O5 Co1 120.0 . 3_765 ?
Co1 O5 Co1 120.000(1) . 2_676 ?
Co1 O5 Co1 120.0 3_765 2_676 ?
O2 C1 O1 126.8(8) . . ?
O2 C1 C3 118.1(7) . . ?
O1 C1 C3 115.0(6) . . ?
O4 C2 O3 129.0(6) . . ?
O4 C2 C6 116.4(7) . . ?
O3 C2 C6 114.7(7) . . ?
N1 C3 C4 123.9(6) . . ?
N1 C3 C1 116.2(6) . . ?
C4 C3 C1 120.0(7) . . ?
C3 C4 C5 117.4(8) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C6 C5 C4 118.5(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 C2 122.2(7) . . ?
C5 C6 C2 119.6(7) . . ?
N1 C7 C6 124.2(7) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N2 C8 C9 124.1(6) . . ?
N2 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C8 C9 C10 117.5(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C9 119.3(10) 4_556 . ?
C9 C10 C11 120.4(5) 4_556 . ?
C9 C10 C11 120.4(5) . . ?
N3 C11 N3 126.6(8) 4_556 . ?
N3 C11 C10 116.7(4) 4_556 . ?
N3 C11 C10 116.7(4) . . ?
N4 C12 N3 121.9(7) . . ?
N4 C12 C15 118.5(7) . . ?
N3 C12 C15 119.5(6) . . ?
N5 C13 C14 123.8(8) . . ?
N5 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 C12 117.6(7) . . ?
C16 C15 C12 123.2(7) . . ?
C17 C16 C15 118.4(7) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N5 C17 C16 123.6(7) . . ?
N5 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?

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
O1 Co2 N1 C7 178.2(7) . . . . ?
O1 Co2 N1 C7 -6.8(7) 11_657 . . . ?
N5 Co2 N1 C7 -174.6(10) 10_665 . . . ?
N5 Co2 N1 C7 81.9(7) 2_666 . . . ?
N1 Co2 N1 C7 -85.6(7) 11_657 . . . ?
O1 Co2 N1 C3 2.4(5) . . . . ?
O1 Co2 N1 C3 177.4(5) 11_657 . . . ?
N5 Co2 N1 C3 9.6(14) 10_665 . . . ?
N5 Co2 N1 C3 -93.8(5) 2_666 . . . ?
N1 Co2 N1 C3 98.6(5) 11_657 . . . ?
O5 Co1 N2 C8 -81.3(7) . . . . ?
O4 Co1 N2 C8 145.5(7) 5_675 . . . ?
O4 Co1 N2 C8 51.9(7) 2_676 . . . ?
O3 Co1 N2 C8 -127.2(7) . . . . ?
O3 Co1 N2 C8 -35.4(7) 4_556 . . . ?
O5 Co1 N2 C8 81.3(7) . . . 4_556 ?
O4 Co1 N2 C8 -51.9(7) 5_675 . . 4_556 ?
O4 Co1 N2 C8 -145.5(7) 2_676 . . 4_556 ?
O3 Co1 N2 C8 35.4(7) . . . 4_556 ?
O3 Co1 N2 C8 127.2(7) 4_556 . . 4_556 ?
O1 Co2 O1 C1 -44.5(7) 11_657 . . . ?
N5 Co2 O1 C1 -177.0(7) 10_665 . . . ?
N5 Co2 O1 C1 87.7(7) 2_666 . . . ?
N1 Co2 O1 C1 1.4(7) . . . . ?
N1 Co2 O1 C1 -89.7(7) 11_657 . . . ?
O5 Co1 O3 C2 -19.5(7) . . . . ?
O4 Co1 O3 C2 -113.4(7) 5_675 . . . ?
O4 Co1 O3 C2 148(2) 2_676 . . . ?
O3 Co1 O3 C2 72.4(7) 4_556 . . . ?
N2 Co1 O3 C2 157.5(7) . . . . ?
O4 Co1 O5 Co1 133.03(15) 5_675 . . 3_765 ?
O4 Co1 O5 Co1 -133.03(15) 2_676 . . 3_765 ?
O3 Co1 O5 Co1 45.68(16) . . . 3_765 ?
O3 Co1 O5 Co1 -45.68(16) 4_556 . . 3_765 ?
N2 Co1 O5 Co1 0.0 . . . 3_765 ?
O4 Co1 O5 Co1 -46.97(15) 5_675 . . 2_676 ?
O4 Co1 O5 Co1 46.97(15) 2_676 . . 2_676 ?
O3 Co1 O5 Co1 -134.32(16) . . . 2_676 ?
O3 Co1 O5 Co1 134.32(16) 4_556 . . 2_676 ?
N2 Co1 O5 Co1 180.0 . . . 2_676 ?
Co2 O1 C1 O2 177.1(10) . . . . ?
Co2 O1 C1 C3 -4.7(11) . . . . ?
Co1 O4 C2 O3 4.4(11) 3_765 . . . ?
Co1 O4 C2 C6 -174.9(4) 3_765 . . . ?
Co1 O3 C2 O4 -5.2(12) . . . . ?
Co1 O3 C2 C6 174.1(5) . . . . ?
C7 N1 C3 C4 -1.6(13) . . . . ?
Co2 N1 C3 C4 174.8(9) . . . . ?
C7 N1 C3 C1 178.2(7) . . . . ?
Co2 N1 C3 C1 -5.4(9) . . . . ?
O2 C1 C3 N1 -174.8(10) . . . . ?
O1 C1 C3 N1 6.9(12) . . . . ?
O2 C1 C3 C4 5.0(16) . . . . ?
O1 C1 C3 C4 -173.3(10) . . . . ?
N1 C3 C4 C5 4.9(16) . . . . ?
C1 C3 C4 C5 -174.9(9) . . . . ?
C3 C4 C5 C6 -4.1(16) . . . . ?
C4 C5 C6 C7 0.5(13) . . . . ?
C4 C5 C6 C2 178.8(9) . . . . ?
O4 C2 C6 C7 178.3(7) . . . . ?
O3 C2 C6 C7 -1.1(10) . . . . ?
O4 C2 C6 C5 0.1(10) . . . . ?
O3 C2 C6 C5 -179.3(8) . . . . ?
C3 N1 C7 C6 -2.5(11) . . . . ?
Co2 N1 C7 C6 -178.1(6) . . . . ?
C5 C6 C7 N1 3.0(11) . . . . ?
C2 C6 C7 N1 -175.3(7) . . . . ?
C8 N2 C8 C9 -3.4(15) 4_556 . . . ?
Co1 N2 C8 C9 159.7(6) . . . . ?
N2 C8 C9 C10 -1.2(13) . . . . ?
C8 C9 C10 C9 5.9(16) . . . 4_556 ?
C8 C9 C10 C11 -173.5(9) . . . . ?
C12 N3 C11 N3 -2.5(17) . . . 4_556 ?
C12 N3 C11 C10 174.5(8) . . . . ?
C9 C10 C11 N3 -1.0(15) 4_556 . . 4_556 ?
C9 C10 C11 N3 178.4(10) . . . 4_556 ?
C9 C10 C11 N3 -178.4(10) 4_556 . . . ?
C9 C10 C11 N3 1.0(15) . . . . ?
C12 N4 C12 N3 2.9(18) 4_556 . . . ?
C12 N4 C12 C15 -173.7(7) 4_556 . . . ?
C11 N3 C12 N4 -0.3(14) . . . . ?
C11 N3 C12 C15 176.2(8) . . . . ?
C17 N5 C13 C14 5.2(14) . . . . ?
Co2 N5 C13 C14 -161.3(8) 6_656 . . . ?
N5 C13 C14 C15 -3.7(16) . . . . ?
C13 C14 C15 C16 -2.2(14) . . . . ?
C13 C14 C15 C12 172.8(9) . . . . ?
N4 C12 C15 C14 -14.0(13) . . . . ?
N3 C12 C15 C14 169.3(8) . . . . ?
N4 C12 C15 C16 160.8(10) . . . . ?
N3 C12 C15 C16 -15.9(13) . . . . ?
C14 C15 C16 C17 6.1(14) . . . . ?
C12 C15 C16 C17 -168.5(8) . . . . ?
C13 N5 C17 C16 -0.8(14) . . . . ?
Co2 N5 C17 C16 164.5(7) 6_656 . . . ?
C15 C16 C17 N5 -4.7(15) . . . . ?

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
1 0.000 0.000 0.000 173.8 6.9
2 0.000 0.000 0.500 173.7 8.1
3 0.333 0.667 0.243 3066.0 40.1
4 0.667 0.333 0.500 73.1 -3.9
5 0.667 0.333 1.000 73.1 -2.9
6 0.666 0.333 0.250 15.4 -1.6
7 0.666 0.333 0.750 15.4 -0.4
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.423
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.074
