# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_z2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H96 N48 Ni18 O156'
_chemical_formula_weight         6916.19

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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   39.7164(8)
_cell_length_b                   39.7164(8)
_cell_length_c                   39.7164(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     62648(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13920
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12333
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         70.38
_reflns_number_total             2887
_reflns_number_gt                1955
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1720P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2887
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2650
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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
N1 N 0.63003(10) 0.65514(10) 0.32025(9) 0.0523(9) Uani 0.50 1 d P . .
C1 C 0.63003(10) 0.65514(10) 0.32025(9) 0.0523(9) Uani 0.50 1 d P . .
C2 C 0.60533(9) 0.62952(9) 0.26591(9) 0.0458(9) Uani 1 1 d . . .
H2A H 0.6031 0.6440 0.2842 0.055 Uiso 0.50 1 d PR . .
C3 C 0.58351(9) 0.63232(10) 0.23842(9) 0.0446(8) Uani 1 1 d . . .
H3A H 0.5713 0.6520 0.2350 0.054 Uiso 0.50 1 d PR . .
C4 C 0.58082(10) 0.60562(10) 0.21635(10) 0.0476(9) Uani 1 1 d . . .
H4A H 0.5654 0.6115 0.1988 0.057 Uiso 0.50 1 d PR . .
C5 C 0.5556(2) 0.6079(2) 0.1883(2) 0.053(2) Uani 0.50 1 d P . .
C5' C 0.5625(2) 0.6641(2) 0.23398(19) 0.0511(18) Uani 0.50 1 d P . .
Ni1 Ni 0.5000 0.67236(2) 0.17236(2) 0.0406(4) Uani 1 4 d S . .
Ni2 Ni 0.5000 0.84563(5) 0.5000 0.0491(5) Uani 1 8 d S . .
N2 N 0.60569(16) 0.65584(17) 0.29445(18) 0.0503(16) Uani 0.50 1 d P . .
H2 H 0.5906 0.6713 0.2947 0.060 Uiso 0.50 1 d PR . .
O1 O 0.53378(13) 0.62964(14) 0.18558(15) 0.0520(13) Uani 0.50 1 d P . .
O2 O 0.55672(12) 0.58628(13) 0.16490(13) 0.0472(12) Uani 0.50 1 d P . .
O1' O 0.54412(13) 0.66881(15) 0.20984(14) 0.0501(13) Uani 0.50 1 d P . .
O2' O 0.56509(14) 0.68697(13) 0.25425(14) 0.0518(14) Uani 0.50 1 d P . .
O1W O 0.5000 0.63328(8) 0.13328(8) 0.0411(10) Uani 1 4 d S . .
O2W O 0.5000 0.71114(8) 0.21114(8) 0.0440(11) Uani 1 4 d S . .
O3W O 0.5000 0.78990(17) 0.5000 0.0434(15) Uani 1 8 d S . .
O4W O 0.46286(7) 0.84298(9) 0.53714(7) 0.0505(9) Uani 1 2 d S . .
O5W O 0.5000 0.90080(19) 0.5000 0.0479(16) Uani 1 8 d S . .


_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
N1 C1 1.382(7) 105_566 ?
N1 N1 1.382(7) 105_566 ?
N1 N2 1.409(8) . ?
N1 N1 1.410(7) 102 ?
N1 C1 1.410(7) 102 ?
C2 C2 1.359(8) 102 ?
C2 C3 1.398(5) . ?
C2 N2 1.542(6) . ?
C2 H2A 0.9288 . ?
C3 C4 1.380(6) . ?
C3 C5' 1.522(8) . ?
C3 H3A 0.9287 . ?
C4 C4 1.393(8) 102 ?
C4 C5 1.500(8) . ?
C4 H4A 0.9587 . ?
C5 O1 1.230(11) . ?
C5 O2 1.265(10) . ?
C5 H4A 0.5867 . ?
C5' O2' 1.218(11) . ?
C5' O1' 1.221(10) . ?
C5' H3A 0.5953 . ?
Ni1 O2W 2.178(5) . ?
Ni1 O1W 2.195(5) . ?
Ni1 O1 2.226(5) 99_655 ?
Ni1 O1 2.226(5) . ?
Ni1 O1 2.226(5) 33_654 ?
Ni1 O1 2.226(5) 137_554 ?
Ni1 O1' 2.303(6) 99_655 ?
Ni1 O1' 2.303(6) . ?
Ni1 O1' 2.303(6) 33_654 ?
Ni1 O1' 2.303(6) 137_554 ?
Ni2 O4W 2.089(4) 101_556 ?
Ni2 O4W 2.089(4) 99_655 ?
Ni2 O4W 2.089(4) . ?
Ni2 O4W 2.089(4) 14_656 ?
Ni2 O5W 2.191(8) . ?
Ni2 O3W 2.213(7) . ?
N2 H2A 0.6327 . ?
N2 H2 0.8588 . ?
O2 O2 1.660(10) 102 ?

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
C1 N1 N1 0.0(3) 105_566 105_566 ?
C1 N1 N2 120.0(3) 105_566 . ?
N1 N1 N2 120.0(3) 105_566 . ?
C1 N1 N1 120.000(2) 105_566 102 ?
N1 N1 N1 120.000(2) 105_566 102 ?
N2 N1 N1 119.9(3) . 102 ?
C1 N1 C1 120.000(2) 105_566 102 ?
N1 N1 C1 120.000(2) 105_566 102 ?
N2 N1 C1 119.9(3) . 102 ?
N1 N1 C1 0.0(4) 102 102 ?
C2 C2 C3 119.6(2) 102 . ?
C2 C2 N2 118.2(3) 102 . ?
C3 C2 N2 121.7(4) . . ?
C2 C2 H2A 120.3 102 . ?
C3 C2 H2A 120.1 . . ?
N2 C2 H2A 7.4 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C5' 121.4(4) . . ?
C2 C3 C5' 119.7(5) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.3 . . ?
C5' C3 H3A 2.3 . . ?
C3 C4 C4 119.2(2) . 102 ?
C3 C4 C5 118.5(5) . . ?
C4 C4 C5 120.9(4) 102 . ?
C3 C4 H4A 108.9 . . ?
C4 C4 H4A 128.7 102 . ?
C5 C4 H4A 10.8 . . ?
O1 C5 O2 115.9(7) . . ?
O1 C5 C4 125.3(8) . . ?
O2 C5 C4 118.8(7) . . ?
O1 C5 H4A 110.7 . . ?
O2 C5 H4A 131.8 . . ?
C4 C5 H4A 17.8 . . ?
O2' C5' O1' 117.0(7) . . ?
O2' C5' C3 119.8(6) . . ?
O1' C5' C3 123.1(8) . . ?
O2' C5' H3A 120.7 . . ?
O1' C5' H3A 121.9 . . ?
C3 C5' H3A 3.6 . . ?
O2W Ni1 O1W 180.00(17) . . ?
O2W Ni1 O1 111.85(16) . 99_655 ?
O1W Ni1 O1 68.15(16) . 99_655 ?
O2W Ni1 O1 111.85(16) . . ?
O1W Ni1 O1 68.15(16) . . ?
O1 Ni1 O1 74.1(3) 99_655 . ?
O2W Ni1 O1 111.85(16) . 33_654 ?
O1W Ni1 O1 68.15(16) . 33_654 ?
O1 Ni1 O1 89.8(3) 99_655 33_654 ?
O1 Ni1 O1 136.3(3) . 33_654 ?
O2W Ni1 O1 111.85(17) . 137_554 ?
O1W Ni1 O1 68.15(16) . 137_554 ?
O1 Ni1 O1 136.3(3) 99_655 137_554 ?
O1 Ni1 O1 89.8(3) . 137_554 ?
O1 Ni1 O1 74.1(3) 33_654 137_554 ?
O2W Ni1 O1' 65.56(15) . 99_655 ?
O1W Ni1 O1' 114.44(15) . 99_655 ?
O1 Ni1 O1' 48.9(2) 99_655 99_655 ?
O1 Ni1 O1' 105.03(18) . 99_655 ?
O1 Ni1 O1' 92.79(18) 33_654 99_655 ?
O1 Ni1 O1' 164.92(18) 137_554 99_655 ?
O2W Ni1 O1' 65.56(15) . . ?
O1W Ni1 O1' 114.44(15) . . ?
O1 Ni1 O1' 105.03(18) 99_655 . ?
O1 Ni1 O1' 48.9(2) . . ?
O1 Ni1 O1' 164.92(18) 33_654 . ?
O1 Ni1 O1' 92.79(18) 137_554 . ?
O1' Ni1 O1' 99.0(2) 99_655 . ?
O2W Ni1 O1' 65.56(15) . 33_654 ?
O1W Ni1 O1' 114.44(15) . 33_654 ?
O1 Ni1 O1' 92.79(18) 99_655 33_654 ?
O1 Ni1 O1' 164.92(18) . 33_654 ?
O1 Ni1 O1' 48.9(2) 33_654 33_654 ?
O1 Ni1 O1' 105.03(18) 137_554 33_654 ?
O1' Ni1 O1' 60.0(3) 99_655 33_654 ?
O1' Ni1 O1' 131.1(3) . 33_654 ?
O2W Ni1 O1' 65.56(15) . 137_554 ?
O1W Ni1 O1' 114.44(15) . 137_554 ?
O1 Ni1 O1' 164.92(18) 99_655 137_554 ?
O1 Ni1 O1' 92.79(18) . 137_554 ?
O1 Ni1 O1' 105.03(18) 33_654 137_554 ?
O1 Ni1 O1' 48.9(2) 137_554 137_554 ?
O1' Ni1 O1' 131.1(3) 99_655 137_554 ?
O1' Ni1 O1' 60.0(3) . 137_554 ?
O1' Ni1 O1' 99.0(2) 33_654 137_554 ?
O4W Ni2 O4W 174.2(2) 101_556 99_655 ?
O4W Ni2 O4W 89.855(12) 101_556 . ?
O4W Ni2 O4W 89.855(12) 99_655 . ?
O4W Ni2 O4W 89.854(12) 101_556 14_656 ?
O4W Ni2 O4W 89.854(13) 99_655 14_656 ?
O4W Ni2 O4W 174.2(2) . 14_656 ?
O4W Ni2 O5W 92.89(11) 101_556 . ?
O4W Ni2 O5W 92.89(11) 99_655 . ?
O4W Ni2 O5W 92.89(11) . . ?
O4W Ni2 O5W 92.89(11) 14_656 . ?
O4W Ni2 O3W 87.11(11) 101_556 . ?
O4W Ni2 O3W 87.11(11) 99_655 . ?
O4W Ni2 O3W 87.11(11) . . ?
O4W Ni2 O3W 87.11(11) 14_656 . ?
O5W Ni2 O3W 180.000(2) . . ?
N1 N2 C2 121.8(5) . . ?
N1 N2 H2A 124.6 . . ?
C2 N2 H2A 11.0 . . ?
N1 N2 H2 119.1 . . ?
C2 N2 H2 119.0 . . ?
H2A N2 H2 115.1 . . ?
C5 O1 Ni1 169.1(5) . . ?
C5 O2 O2 120.2(4) . 102 ?
C5' O1' Ni1 166.7(5) . . ?

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
C2 C2 C3 C4 17.1(5) 102 . . . ?
N2 C2 C3 C4 -170.5(4) . . . . ?
C2 C2 C3 C5' -164.6(4) 102 . . . ?
N2 C2 C3 C5' 7.7(7) . . . . ?
C2 C3 C4 C4 -17.1(5) . . . 102 ?
C5' C3 C4 C4 164.7(4) . . . 102 ?
C2 C3 C4 C5 175.8(5) . . . . ?
C5' C3 C4 C5 -2.4(7) . . . . ?
C3 C4 C5 O1 -10.1(10) . . . . ?
C4 C4 C5 O1 -177.0(6) 102 . . . ?
C3 C4 C5 O2 168.5(6) . . . . ?
C4 C4 C5 O2 1.6(8) 102 . . . ?
C4 C3 C5' O2' 178.7(6) . . . . ?
C2 C3 C5' O2' 0.6(10) . . . . ?
C4 C3 C5' O1' -5.1(10) . . . . ?
C2 C3 C5' O1' 176.7(6) . . . . ?
C1 N1 N2 C2 178.2(4) 105_566 . . . ?
N1 N1 N2 C2 178.2(4) 105_566 . . . ?
N1 N1 N2 C2 0.5(7) 102 . . . ?
C1 N1 N2 C2 0.5(7) 102 . . . ?
C2 C2 N2 N1 -0.5(7) 102 . . . ?
C3 C2 N2 N1 -173.0(5) . . . . ?
O2 C5 O1 Ni1 -68(3) . . . . ?
C4 C5 O1 Ni1 111(3) . . . . ?
O2W Ni1 O1 C5 -114(3) . . . . ?
O1W Ni1 O1 C5 66(3) . . . . ?
O1 Ni1 O1 C5 139(3) 99_655 . . . ?
O1 Ni1 O1 C5 66(3) 33_654 . . . ?
O1 Ni1 O1 C5 0(3) 137_554 . . . ?
O1' Ni1 O1 C5 177(3) 99_655 . . . ?
O1' Ni1 O1 C5 -94(3) . . . . ?
O1' Ni1 O1 C5 169(3) 33_654 . . . ?
O1' Ni1 O1 C5 -49(3) 137_554 . . . ?
O1 C5 O2 O2 177.1(5) . . . 102 ?
C4 C5 O2 O2 -1.6(8) . . . 102 ?
O2' C5' O1' Ni1 -91(3) . . . . ?
C3 C5' O1' Ni1 93(3) . . . . ?
O2W Ni1 O1' C5' 78(3) . . . . ?
O1W Ni1 O1' C5' -102(3) . . . . ?
O1 Ni1 O1' C5' -30(3) 99_655 . . . ?
O1 Ni1 O1' C5' -82(3) . . . . ?
O1 Ni1 O1' C5' 161(2) 33_654 . . . ?
O1 Ni1 O1' C5' -169(3) 137_554 . . . ?
O1' Ni1 O1' C5' 20(3) 99_655 . . . ?
O1' Ni1 O1' C5' 78(3) 33_654 . . . ?
O1' Ni1 O1' C5' 153(3) 137_554 . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        70.38
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.088

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.001 -0.002 -0.001 12778 1684 ' '
2 0.500 0.000 0.000 5351 695 ' '
3 0.000 0.000 0.500 5351 695 ' '
4 0.000 0.500 0.000 5351 695 ' '
5 0.500 0.500 0.500 5351 695 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1014848'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cochon

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H96 Co18 N48 O156'
_chemical_formula_weight         6920.15

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   39.7703(2)
_cell_length_b                   39.7703(2)
_cell_length_c                   39.7703(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     62903.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13848
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            107355
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.35
_reflns_number_total             3142
_reflns_number_gt                2071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1274P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3142
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_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
N1 N 0.63028(8) 0.65510(8) 0.32036(7) 0.0488(8) Uani 0.50 1 d P . .
C1 C 0.63028(8) 0.65510(8) 0.32036(7) 0.0488(8) Uani 0.50 1 d P . .
C2 C 0.60514(8) 0.62947(8) 0.26611(8) 0.0439(7) Uani 1 1 d . . .
H2A H 0.6029 0.6439 0.2844 0.053 Uiso 0.50 1 d PR . .
C3 C 0.58353(8) 0.63242(8) 0.23868(8) 0.0419(7) Uani 1 1 d . . .
H3A H 0.5713 0.6521 0.2353 0.050 Uiso 0.50 1 d PR . .
C4 C 0.58071(8) 0.60583(8) 0.21637(8) 0.0452(8) Uani 1 1 d . . .
H4A H 0.5653 0.6117 0.1988 0.068 Uiso 0.50 1 d PR . .
C5 C 0.55567(18) 0.60787(17) 0.18818(16) 0.0512(17) Uani 0.50 1 d P . .
C5' C 0.56276(16) 0.66366(17) 0.23382(16) 0.0476(15) Uani 0.50 1 d P . .
Co1 Co 0.5000 0.672348(14) 0.172348(14) 0.0400(3) Uani 1 4 d S . .
Co2 Co 0.5000 0.84558(3) 0.5000 0.0457(3) Uani 1 8 d S . .
N2 N 0.60548(13) 0.65562(13) 0.29450(14) 0.0453(12) Uani 0.50 1 d P . .
H2 H 0.5904 0.6711 0.2947 0.054 Uiso 0.50 1 d PR . .
O1 O 0.53353(11) 0.62961(11) 0.18558(12) 0.0487(11) Uani 0.50 1 d P . .
O2 O 0.55678(10) 0.58639(10) 0.16485(10) 0.0446(10) Uani 0.50 1 d P . .
O1' O 0.54399(11) 0.66853(12) 0.20952(11) 0.0480(11) Uani 0.50 1 d P . .
O2' O 0.56498(12) 0.68754(11) 0.25461(12) 0.0507(12) Uani 0.50 1 d P . .
O1W O 0.5000 0.63333(7) 0.13333(7) 0.0416(10) Uani 1 4 d S . .
O2W O 0.5000 0.71129(7) 0.21129(7) 0.0394(9) Uani 1 4 d S . .
O3W O 0.5000 0.79027(15) 0.5000 0.0455(14) Uani 1 8 d S . .
O4W O 0.46274(5) 0.84281(8) 0.53726(5) 0.0461(7) Uani 1 2 d S . .
O5W O 0.5000 0.90075(15) 0.5000 0.0431(13) Uani 1 8 d S . .


_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
N1 C1 1.380(5) 114_566 ?
N1 N1 1.380(5) 114_566 ?
N1 C1 1.396(6) 110 ?
N1 N1 1.396(6) 110 ?
N1 N2 1.425(6) . ?
C2 C2 1.368(6) 110 ?
C2 C3 1.394(4) . ?
C2 N2 1.535(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C5' 1.504(6) . ?
C3 H3A 0.9300 . ?
C4 C4 1.412(6) 110 ?
C4 C5 1.502(7) . ?
C4 H4A 0.9600 . ?
C5 O1 1.238(9) . ?
C5 O2 1.262(8) . ?
C5 H4A 0.5893 . ?
C5' O1' 1.236(7) . ?
C5' O2' 1.262(8) . ?
C5' H3A 0.5759 . ?
Co1 O2W 2.190(4) . ?
Co1 O1W 2.195(4) . ?
Co1 O1 2.224(4) 100_655 ?
Co1 O1 2.224(4) . ?
Co1 O1 2.224(4) 42_654 ?
Co1 O1 2.224(4) 139_554 ?
Co1 O1' 2.296(5) . ?
Co1 O1' 2.296(5) 100_655 ?
Co1 O1' 2.296(5) 139_554 ?
Co1 O1' 2.296(5) 42_654 ?
Co2 O4W 2.098(3) 100_655 ?
Co2 O4W 2.098(3) . ?
Co2 O4W 2.098(3) 98_556 ?
Co2 O4W 2.098(3) 3_656 ?
Co2 O5W 2.194(6) . ?
Co2 O3W 2.200(6) . ?
N2 H2A 0.6246 . ?
N2 H2 0.8600 . ?
O2 O2 1.665(9) 110 ?

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
C1 N1 N1 0.0(2) 114_566 114_566 ?
C1 N1 C1 120.000(2) 114_566 110 ?
N1 N1 C1 120.000(2) 114_566 110 ?
C1 N1 N1 120.000(2) 114_566 110 ?
N1 N1 N1 120.000(2) 114_566 110 ?
C1 N1 N1 0.0(3) 110 110 ?
C1 N1 N2 120.0(2) 114_566 . ?
N1 N1 N2 120.0(2) 114_566 . ?
C1 N1 N2 120.0(2) 110 . ?
N1 N1 N2 120.0(2) 110 . ?
C2 C2 C3 119.71(19) 110 . ?
C2 C2 N2 118.2(2) 110 . ?
C3 C2 N2 121.6(3) . . ?
C2 C2 H2A 120.3 110 . ?
C3 C2 H2A 120.0 . . ?
N2 C2 H2A 7.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C5' 120.3(4) . . ?
C2 C3 C5' 120.6(4) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.5 . . ?
C5' C3 H3A 2.0 . . ?
C3 C4 C4 118.87(17) . 110 ?
C3 C4 C5 119.4(4) . . ?
C4 C4 C5 120.5(3) 110 . ?
C3 C4 H4A 109.3 . . ?
C4 C4 H4A 128.7 110 . ?
C5 C4 H4A 11.1 . . ?
O1 C5 O2 115.9(6) . . ?
O1 C5 C4 124.9(6) . . ?
O2 C5 C4 119.3(6) . . ?
O1 C5 H4A 109.8 . . ?
O2 C5 H4A 132.9 . . ?
C4 C5 H4A 18.2 . . ?
O1' C5' O2' 115.9(6) . . ?
O1' C5' C3 124.1(6) . . ?
O2' C5' C3 119.9(5) . . ?
O1' C5' H3A 124.0 . . ?
O2' C5' H3A 119.8 . . ?
C3 C5' H3A 3.2 . . ?
O2W Co1 O1W 180.00(14) . . ?
O2W Co1 O1 111.91(13) . 100_655 ?
O1W Co1 O1 68.09(13) . 100_655 ?
O2W Co1 O1 111.91(13) . . ?
O1W Co1 O1 68.09(13) . . ?
O1 Co1 O1 73.7(2) 100_655 . ?
O2W Co1 O1 111.91(13) . 42_654 ?
O1W Co1 O1 68.09(13) . 42_654 ?
O1 Co1 O1 90.1(2) 100_655 42_654 ?
O1 Co1 O1 136.2(3) . 42_654 ?
O2W Co1 O1 111.91(13) . 139_554 ?
O1W Co1 O1 68.09(13) . 139_554 ?
O1 Co1 O1 136.2(3) 100_655 139_554 ?
O1 Co1 O1 90.1(2) . 139_554 ?
O1 Co1 O1 73.7(2) 42_654 139_554 ?
O2W Co1 O1' 65.88(12) . . ?
O1W Co1 O1' 114.12(12) . . ?
O1 Co1 O1' 104.72(15) 100_655 . ?
O1 Co1 O1' 48.69(17) . . ?
O1 Co1 O1' 164.80(15) 42_654 . ?
O1 Co1 O1' 92.91(16) 139_554 . ?
O2W Co1 O1' 65.88(12) . 100_655 ?
O1W Co1 O1' 114.12(12) . 100_655 ?
O1 Co1 O1' 48.69(17) 100_655 100_655 ?
O1 Co1 O1' 104.72(15) . 100_655 ?
O1 Co1 O1' 92.91(16) 42_654 100_655 ?
O1 Co1 O1' 164.80(15) 139_554 100_655 ?
O1' Co1 O1' 99.3(2) . 100_655 ?
O2W Co1 O1' 65.88(12) . 139_554 ?
O1W Co1 O1' 114.12(12) . 139_554 ?
O1 Co1 O1' 164.80(15) 100_655 139_554 ?
O1 Co1 O1' 92.91(16) . 139_554 ?
O1 Co1 O1' 104.72(15) 42_654 139_554 ?
O1 Co1 O1' 48.69(17) 139_554 139_554 ?
O1' Co1 O1' 60.3(2) . 139_554 ?
O1' Co1 O1' 131.8(2) 100_655 139_554 ?
O2W Co1 O1' 65.88(12) . 42_654 ?
O1W Co1 O1' 114.12(12) . 42_654 ?
O1 Co1 O1' 92.91(16) 100_655 42_654 ?
O1 Co1 O1' 164.80(15) . 42_654 ?
O1 Co1 O1' 48.69(17) 42_654 42_654 ?
O1 Co1 O1' 104.72(15) 139_554 42_654 ?
O1' Co1 O1' 131.8(2) . 42_654 ?
O1' Co1 O1' 60.3(2) 100_655 42_654 ?
O1' Co1 O1' 99.3(2) 139_554 42_654 ?
O4W Co2 O4W 89.842(10) 100_655 . ?
O4W Co2 O4W 173.98(18) 100_655 98_556 ?
O4W Co2 O4W 89.842(10) . 98_556 ?
O4W Co2 O4W 89.842(10) 100_655 3_656 ?
O4W Co2 O4W 173.98(18) . 3_656 ?
O4W Co2 O4W 89.842(10) 98_556 3_656 ?
O4W Co2 O5W 93.01(9) 100_655 . ?
O4W Co2 O5W 93.01(9) . . ?
O4W Co2 O5W 93.01(9) 98_556 . ?
O4W Co2 O5W 93.01(9) 3_656 . ?
O4W Co2 O3W 86.99(9) 100_655 . ?
O4W Co2 O3W 86.99(9) . . ?
O4W Co2 O3W 86.99(9) 98_556 . ?
O4W Co2 O3W 86.99(9) 3_656 . ?
O5W Co2 O3W 180.000(2) . . ?
N1 N2 C2 121.8(4) . . ?
N1 N2 H2A 124.7 . . ?
C2 N2 H2A 11.1 . . ?
N1 N2 H2 119.2 . . ?
C2 N2 H2 119.0 . . ?
H2A N2 H2 115.1 . . ?
C5 O1 Co1 168.5(4) . . ?
C5 O2 O2 120.2(4) . 110 ?
C5' O1' Co1 166.9(4) . . ?

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
C2 C2 C3 C4 17.3(4) 110 . . . ?
N2 C2 C3 C4 -170.7(4) . . . . ?
C2 C2 C3 C5' -164.4(3) 110 . . . ?
N2 C2 C3 C5' 7.6(6) . . . . ?
C2 C3 C4 C4 -17.2(4) . . . 110 ?
C5' C3 C4 C4 164.5(3) . . . 110 ?
C2 C3 C4 C5 175.7(4) . . . . ?
C5' C3 C4 C5 -2.6(6) . . . . ?
C3 C4 C5 O1 -10.7(8) . . . . ?
C4 C4 C5 O1 -177.6(5) 110 . . . ?
C3 C4 C5 O2 168.6(5) . . . . ?
C4 C4 C5 O2 1.7(7) 110 . . . ?
C4 C3 C5' O1' -4.4(8) . . . . ?
C2 C3 C5' O1' 177.3(5) . . . . ?
C4 C3 C5' O2' 178.7(5) . . . . ?
C2 C3 C5' O2' 0.4(8) . . . . ?
C1 N1 N2 C2 178.1(3) 114_566 . . . ?
N1 N1 N2 C2 178.1(3) 114_566 . . . ?
C1 N1 N2 C2 -0.2(6) 110 . . . ?
N1 N1 N2 C2 -0.2(6) 110 . . . ?
C2 C2 N2 N1 0.2(6) 110 . . . ?
C3 C2 N2 N1 -172.0(4) . . . . ?
O2 C5 O1 Co1 -69(3) . . . . ?
C4 C5 O1 Co1 110(2) . . . . ?
O2W Co1 O1 C5 -112(2) . . . . ?
O1W Co1 O1 C5 68(2) . . . . ?
O1 Co1 O1 C5 141(2) 100_655 . . . ?
O1 Co1 O1 C5 68(2) 42_654 . . . ?
O1 Co1 O1 C5 2(3) 139_554 . . . ?
O1' Co1 O1 C5 -92(2) . . . . ?
O1' Co1 O1 C5 179(100) 100_655 . . . ?
O1' Co1 O1 C5 -47(2) 139_554 . . . ?
O1' Co1 O1 C5 170(2) 42_654 . . . ?
O1 C5 O2 O2 177.7(4) . . . 110 ?
C4 C5 O2 O2 -1.7(7) . . . 110 ?
O2' C5' O1' Co1 -90(2) . . . . ?
C3 C5' O1' Co1 93(2) . . . . ?
O2W Co1 O1' C5' 78(2) . . . . ?
O1W Co1 O1' C5' -102(2) . . . . ?
O1 Co1 O1' C5' -30(2) 100_655 . . . ?
O1 Co1 O1' C5' -82(2) . . . . ?
O1 Co1 O1' C5' 162.7(19) 42_654 . . . ?
O1 Co1 O1' C5' -169(2) 139_554 . . . ?
O1' Co1 O1' C5' 20(2) 100_655 . . . ?
O1' Co1 O1' C5' 153(2) 139_554 . . . ?
O1' Co1 O1' C5' 78(2) 42_654 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.069

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.001 -0.002 -0.001 12793 1330 ' '
2 0.500 0.000 0.000 5365 570 ' '
3 0.000 0.000 0.500 5365 570 ' '
4 0.000 0.500 0.000 5365 570 ' '
5 0.500 0.500 0.500 5365 570 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1014849'
