# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Qingxia Yao'
_publ_contact_author_email       qingxia.yao@mmk.su.se
loop_
_publ_author_name
'Qingxia Yao'
'Junliang Sun'
'Kuo Li'
'Jie Su'
'Maxim Peskov'
'Xiaodong Zou'

data_SUMOF-1-Zn
_database_code_depnum_ccdc_archive 'CCDC 848439'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 N O4 Zn'
_chemical_formula_weight         433.72

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

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

_cell_length_a                   27.6567(7)
_cell_length_b                   27.6567(7)
_cell_length_c                   27.6567(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21154.4(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6409
_cell_measurement_theta_min      4.1566
_cell_measurement_theta_max      32.3741

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_min  0.82378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79277
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.17
_diffrn_reflns_theta_max         20.83
_reflns_number_total             1991
_reflns_number_gt                1736
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The contribution of disordered guest molecules are removed by SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+30.2876P] where P=(Fo^2^+2Fc^2^)/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         1991
_refine_ls_number_parameters     77
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2972
_refine_ls_wR_factor_gt          0.2734
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.084
_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
Zn Zn 0.19836(4) 0.0000 0.5000 0.0638(8) Uani 1 4 d S . .
O O 0.21057(17) 0.05195(18) 0.44879(18) 0.0926(16) Uani 1 1 d . . .
N N 0.1283(4) 0.0000 0.5000 0.092(4) Uani 1 4 d SD . .
C1 C 0.2500 0.0659(3) 0.4341(3) 0.074(3) Uani 1 2 d S . .
C2 C 0.2500 0.1045(2) 0.3955(2) 0.076(3) Uani 1 2 d S . .
C3 C 0.2073(3) 0.1211(3) 0.3773(3) 0.115(3) Uani 1 1 d . . .
H3 H 0.1781 0.1089 0.3886 0.138 Uiso 1 1 calc R . .
C4 C 0.2079(3) 0.1567(4) 0.3414(3) 0.121(3) Uani 1 1 d . . .
H4 H 0.1786 0.1676 0.3289 0.146 Uiso 1 1 calc R . .
C5 C 0.2500 0.1762(2) 0.3238(2) 0.094(3) Uani 1 2 d S . .
C6 C 0.2500 0.2140(3) 0.2860(3) 0.102(3) Uani 1 2 d S . .
C7 C 0.2851(3) 0.2149(3) 0.2500 0.106(4) Uani 1 2 d S . .
H7 H 0.3088 0.1912 0.2500 0.127 Uiso 1 2 calc SR . .
C8 C 0.1028(4) 0.0350(5) 0.5264(6) 0.186(8) Uani 0.50 1 d PD . .
H8 H 0.1197 0.0582 0.5440 0.224 Uiso 0.50 1 calc PR . .
C9 C 0.0507(3) 0.0353(5) 0.5267(6) 0.186(8) Uani 0.50 1 d PD . .
H9 H 0.0341 0.0586 0.5443 0.224 Uiso 0.50 1 calc PR . .
C10 C 0.0247(4) 0.0000 0.5000 0.096(5) Uani 1 4 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0452(10) 0.0747(12) 0.0715(12) 0.000 0.000 0.000
O 0.066(3) 0.111(4) 0.101(4) 0.023(3) 0.002(3) 0.007(3)
N 0.087(9) 0.114(10) 0.075(8) 0.000 0.000 0.000
C1 0.042(6) 0.090(5) 0.090(5) 0.002(6) 0.006(4) 0.006(4)
C2 0.055(6) 0.087(4) 0.087(4) 0.027(6) 0.013(4) 0.013(4)
C3 0.075(5) 0.159(8) 0.110(7) 0.061(6) 0.027(5) 0.016(5)
C4 0.065(5) 0.173(9) 0.126(7) 0.069(7) 0.009(5) 0.034(5)
C5 0.072(7) 0.104(5) 0.104(5) 0.040(7) 0.033(5) 0.033(5)
C6 0.097(8) 0.105(5) 0.105(5) 0.028(7) 0.023(6) 0.023(6)
C7 0.105(5) 0.105(5) 0.108(9) 0.032(6) 0.032(6) 0.031(7)
C8 0.064(7) 0.247(17) 0.25(2) -0.118(13) 0.002(8) 0.003(9)
C9 0.064(7) 0.247(17) 0.25(2) -0.118(13) 0.002(8) 0.003(9)
C10 0.045(7) 0.133(13) 0.111(11) 0.000 0.000 0.000

_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
Zn N 1.939(11) . ?
Zn O 2.046(5) 26_556 ?
Zn O 2.046(5) 27 ?
Zn O 2.046(5) 4_556 ?
Zn O 2.046(5) . ?
Zn Zn 2.856(2) 41_666 ?
O C1 1.226(6) . ?
N C8 1.402(9) 4_556 ?
N C8 1.402(9) 27 ?
N C8 1.402(9) . ?
N C8 1.402(9) 26_556 ?
C1 O 1.226(6) 19 ?
C1 C2 1.507(13) . ?
C2 C3 1.364(9) . ?
C2 C3 1.364(9) 19 ?
C3 C4 1.398(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C5 C4 1.372(10) 19 ?
C5 C6 1.479(14) . ?
C6 C7 1.391(7) 9 ?
C6 C7 1.391(7) . ?
C7 C6 1.391(7) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.442(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(9) . ?
C9 H9 0.9300 . ?
C10 C10 1.37(2) 25_556 ?
C10 C9 1.418(9) 4_556 ?
C10 C9 1.418(9) 26_556 ?
C10 C9 1.418(9) 27 ?

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
N Zn O 99.50(13) . 26_556 ?
N Zn O 99.50(14) . 27 ?
O Zn O 161.0(3) 26_556 27 ?
N Zn O 99.50(14) . 4_556 ?
O Zn O 89.2(3) 26_556 4_556 ?
O Zn O 87.6(3) 27 4_556 ?
N Zn O 99.50(13) . . ?
O Zn O 87.6(3) 26_556 . ?
O Zn O 89.2(3) 27 . ?
O Zn O 161.0(3) 4_556 . ?
N Zn Zn 180.000(1) . 41_666 ?
O Zn Zn 80.50(13) 26_556 41_666 ?
O Zn Zn 80.50(13) 27 41_666 ?
O Zn Zn 80.50(13) 4_556 41_666 ?
O Zn Zn 80.50(13) . 41_666 ?
C1 O Zn 126.7(5) . . ?
C8 N C8 62.9(14) 4_556 27 ?
C8 N C8 119.8(11) 4_556 . ?
C8 N C8 87.3(14) 27 . ?
C8 N C8 87.3(14) 4_556 26_556 ?
C8 N C8 119.8(11) 27 26_556 ?
C8 N C8 62.9(14) . 26_556 ?
C8 N Zn 120.1(5) 4_556 . ?
C8 N Zn 120.1(5) 27 . ?
C8 N Zn 120.1(5) . . ?
C8 N Zn 120.1(5) 26_556 . ?
O C1 O 125.6(9) . 19 ?
O C1 C2 117.2(5) . . ?
O C1 C2 117.2(5) 19 . ?
C3 C2 C3 119.9(9) . 19 ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C1 120.0(5) 19 . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.4(7) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C4 116.4(9) 19 . ?
C4 C5 C6 121.8(5) 19 . ?
C4 C5 C6 121.8(5) . . ?
C7 C6 C7 117.3(12) 9 . ?
C7 C6 C5 121.4(6) 9 . ?
C7 C6 C5 121.4(6) . . ?
C6 C7 C6 122.7(12) 5 . ?
C6 C7 H7 118.6 5 . ?
C6 C7 H7 118.6 . . ?
N C8 C9 120.5(8) . . ?
N C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C10 C9 120.4(5) 25_556 . ?
C10 C10 C9 120.4(5) 25_556 4_556 ?
C9 C10 C9 119.1(11) . 4_556 ?
C10 C10 C9 120.4(5) 25_556 26_556 ?
C9 C10 C9 62.6(14) . 26_556 ?
C9 C10 C9 86.9(14) 4_556 26_556 ?
C10 C10 C9 120.4(5) 25_556 27 ?
C9 C10 C9 86.9(14) . 27 ?
C9 C10 C9 62.6(14) 4_556 27 ?
C9 C10 C9 119.1(11) 26_556 27 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        20.83
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.062

# 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 -0.005 -0.012 -0.006 16555 -45 ' '
_platon_squeeze_details          
;
;

# Attachment '2.cif'

data_SUMOF-1Co
_database_code_depnum_ccdc_archive 'CCDC 848440'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 Co N O4'
_chemical_formula_weight         427.28

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   Pm-3n

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

_cell_length_a                   27.6523(6)
_cell_length_b                   27.6523(6)
_cell_length_c                   27.6523(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21144.3(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      4.2251
_cell_measurement_theta_max      32.1968

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_min  0.89927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            116524
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         24.40
_reflns_number_total             3090
_reflns_number_gt                2536
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The contribution of disordered guest molecules are removed by SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+26.2243P] where P=(Fo^2^+2Fc^2^)/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         3090
_refine_ls_number_parameters     77
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.2195
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.090
_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
Co Co 0.20150(3) 0.0000 0.5000 0.0411(4) Uani 1 4 d S . .
O O 0.20982(9) 0.05141(12) 0.44854(11) 0.0675(9) Uani 1 1 d . . .
N N 0.12881(19) 0.0000 0.5000 0.0571(17) Uani 1 4 d SD . .
C1 C 0.2500 0.06625(15) 0.43375(15) 0.0567(14) Uani 1 2 d S . .
C2 C 0.2500 0.10447(15) 0.39553(15) 0.0680(18) Uani 1 2 d S . .
C3 C 0.20729(17) 0.1224(2) 0.3770(2) 0.097(2) Uani 1 1 d . . .
H3 H 0.1780 0.1108 0.3887 0.116 Uiso 1 1 calc R . .
C4 C 0.20756(18) 0.1571(2) 0.3417(2) 0.104(2) Uani 1 1 d . . .
H4 H 0.1783 0.1682 0.3294 0.125 Uiso 1 1 calc R . .
C5 C 0.2500 0.17605(16) 0.32395(16) 0.086(2) Uani 1 2 d S . .
C6 C 0.2500 0.21389(17) 0.28611(17) 0.091(2) Uani 1 2 d S . .
C7 C 0.28520(17) 0.21480(17) 0.2500 0.096(3) Uani 1 2 d S . .
H7 H 0.3090 0.1910 0.2500 0.115 Uiso 1 2 calc SR . .
C8 C 0.1032(2) 0.0349(4) 0.5231(4) 0.151(6) Uani 0.50 1 d PD . .
H8 H 0.1198 0.0593 0.5392 0.181 Uiso 0.50 1 calc PR . .
C9 C 0.0513(2) 0.0353(4) 0.5233(4) 0.151(6) Uani 0.50 1 d PD . .
H9 H 0.0352 0.0599 0.5396 0.181 Uiso 0.50 1 calc PR . .
C10 C 0.0249(3) 0.0000 0.5000 0.070(2) Uani 1 4 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0208(5) 0.0537(7) 0.0488(7) 0.000 0.000 0.000
O 0.0432(15) 0.083(2) 0.076(2) 0.0301(16) 0.0059(14) 0.0032(15)
N 0.020(3) 0.068(5) 0.083(5) 0.000 0.000 0.000
C1 0.045(3) 0.063(2) 0.063(2) 0.014(3) 0.006(2) 0.006(2)
C2 0.049(3) 0.077(3) 0.077(3) 0.028(3) 0.013(3) 0.013(3)
C3 0.050(3) 0.136(5) 0.105(4) 0.070(4) 0.023(3) 0.025(3)
C4 0.061(3) 0.142(6) 0.110(4) 0.071(4) 0.021(3) 0.036(3)
C5 0.073(4) 0.093(3) 0.093(3) 0.047(4) 0.039(3) 0.039(3)
C6 0.080(5) 0.096(3) 0.096(3) 0.044(4) 0.038(3) 0.038(3)
C7 0.088(3) 0.088(3) 0.113(6) 0.042(4) 0.042(4) 0.039(4)
C8 0.036(3) 0.179(9) 0.238(15) -0.119(8) -0.001(5) 0.005(4)
C9 0.036(3) 0.179(9) 0.238(15) -0.119(8) -0.001(5) 0.005(4)
C10 0.036(4) 0.085(7) 0.088(7) 0.000 0.000 0.000

_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
Co N 2.010(5) . ?
Co O 2.025(3) 26_556 ?
Co O 2.025(3) 27 ?
Co O 2.025(3) . ?
Co O 2.025(3) 4_556 ?
Co Co 2.6820(17) 41_666 ?
O C1 1.253(4) . ?
N C8 1.357(7) 4_556 ?
N C8 1.357(7) 27 ?
N C8 1.357(7) . ?
N C8 1.357(7) 26_556 ?
C1 O 1.253(4) 19 ?
C1 C2 1.495(8) . ?
C2 C3 1.379(5) 19 ?
C2 C3 1.379(5) . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C4 1.376(6) 19 ?
C5 C6 1.480(9) . ?
C6 C7 1.395(4) 9 ?
C6 C7 1.395(4) . ?
C7 C6 1.395(4) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.434(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(8) . ?
C9 H9 0.9300 . ?
C10 C10 1.377(14) 25_556 ?
C10 C9 1.380(8) 26_556 ?
C10 C9 1.380(8) 4_556 ?
C10 C9 1.380(8) 27 ?

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
N Co O 96.52(8) . 26_556 ?
N Co O 96.52(8) . 27 ?
O Co O 166.96(16) 26_556 27 ?
N Co O 96.52(8) . . ?
O Co O 89.3(2) 26_556 . ?
O Co O 89.2(2) 27 . ?
N Co O 96.52(8) . 4_556 ?
O Co O 89.2(2) 26_556 4_556 ?
O Co O 89.3(2) 27 4_556 ?
O Co O 166.96(15) . 4_556 ?
N Co Co 180.0 . 41_666 ?
O Co Co 83.48(8) 26_556 41_666 ?
O Co Co 83.48(8) 27 41_666 ?
O Co Co 83.48(8) . 41_666 ?
O Co Co 83.48(8) 4_556 41_666 ?
C1 O Co 124.0(3) . . ?
C8 N C8 56.1(9) 4_556 27 ?
C8 N C8 117.1(7) 4_556 . ?
C8 N C8 90.7(9) 27 . ?
C8 N C8 90.7(9) 4_556 26_556 ?
C8 N C8 117.1(7) 27 26_556 ?
C8 N C8 56.1(9) . 26_556 ?
C8 N Co 121.5(4) 4_556 . ?
C8 N Co 121.5(4) 27 . ?
C8 N Co 121.5(4) . . ?
C8 N Co 121.5(4) 26_556 . ?
O C1 O 125.0(5) 19 . ?
O C1 C2 117.5(3) 19 . ?
O C1 C2 117.5(3) . . ?
C3 C2 C3 117.8(6) 19 . ?
C3 C2 C1 121.1(3) 19 . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C4 117.1(6) 19 . ?
C4 C5 C6 121.4(3) 19 . ?
C4 C5 C6 121.4(3) . . ?
C7 C6 C7 117.5(7) 9 . ?
C7 C6 C5 121.3(4) 9 . ?
C7 C6 C5 121.3(4) . . ?
C6 C7 C6 122.5(7) 5 . ?
C6 C7 H7 118.7 5 . ?
C6 C7 H7 118.7 . . ?
N C8 C9 122.0(7) . . ?
N C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C10 C10 C9 122.0(4) 25_556 . ?
C10 C10 C9 122.0(4) 25_556 26_556 ?
C9 C10 C9 55.7(9) . 26_556 ?
C10 C10 C9 122.0(4) 25_556 4_556 ?
C9 C10 C9 116.0(8) . 4_556 ?
C9 C10 C9 90.1(9) 26_556 4_556 ?
C10 C10 C9 122.0(4) 25_556 27 ?
C9 C10 C9 90.1(9) . 27 ?
C9 C10 C9 116.0(8) 26_556 27 ?
C9 C10 C9 55.7(9) 4_556 27 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.40
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060
# 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 -0.005 -0.012 -0.006 16566 -67 ' '
_platon_squeeze_details          
;
;

# Attachment '3.cif'

data_SUMOF-1Cu
_database_code_depnum_ccdc_archive 'CCDC 848441'
#TrackingRef '3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 Cu N O4'
_chemical_formula_weight         431.89

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

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

_cell_length_a                   27.4490(8)
_cell_length_b                   27.4490(8)
_cell_length_c                   27.4490(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20681.4(10)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      4.2502
_cell_measurement_theta_max      32.1648

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_min  0.99188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67474
_diffrn_reflns_av_R_equivalents  0.1707
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.33
_diffrn_reflns_theta_max         19.78
_reflns_number_total             1679
_reflns_number_gt                1412
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The contribution of disordered guest molecules are removed by SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1915P)^2^+37.1268P] where P=(Fo^2^+2Fc^2^)/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         1679
_refine_ls_number_parameters     77
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1234
_refine_ls_wR_factor_ref         0.3540
_refine_ls_wR_factor_gt          0.3233
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_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
Cu Cu 0.20220(8) 0.0000 0.5000 0.0899(12) Uani 1 4 d S . .
O O 0.2096(2) 0.0512(3) 0.4494(2) 0.114(2) Uani 1 1 d . . .
N N 0.1272(7) 0.0000 0.5000 0.123(6) Uani 1 4 d SD . .
C1 C 0.2500 0.0655(4) 0.4345(4) 0.097(4) Uani 1 2 d S . .
C2 C 0.2500 0.1041(3) 0.3959(3) 0.101(4) Uani 1 2 d S . .
C3 C 0.2067(4) 0.1197(4) 0.3755(4) 0.131(4) Uani 1 1 d . . .
H3 H 0.1773 0.1057 0.3848 0.158 Uiso 1 1 calc R . .
C4 C 0.2076(4) 0.1557(5) 0.3417(4) 0.141(4) Uani 1 1 d . . .
H4 H 0.1779 0.1673 0.3299 0.169 Uiso 1 1 calc R . .
C5 C 0.2500 0.1764(3) 0.3236(3) 0.108(5) Uani 1 2 d S . .
C6 C 0.2500 0.2135(4) 0.2865(4) 0.127(5) Uani 1 2 d S . .
C7 C 0.2846(3) 0.2154(3) 0.2500 0.128(5) Uani 1 2 d S . .
H7 H 0.3086 0.1914 0.2500 0.154 Uiso 1 2 calc SR . .
C8 C 0.1019(7) 0.0354(8) 0.5273(8) 0.252(15) Uani 0.50 1 d PD . .
H8 H 0.1190 0.0586 0.5451 0.303 Uiso 0.50 1 calc PR . .
C9 C 0.0497(7) 0.0355(8) 0.5273(8) 0.252(15) Uani 0.50 1 d PD . .
H9 H 0.0328 0.0588 0.5453 0.303 Uiso 0.50 1 calc PR . .
C10 C 0.0236(7) 0.0000 0.5000 0.136(8) Uani 1 4 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.1019(19) 0.0882(18) 0.0795(17) 0.000 0.000 0.000
O 0.107(5) 0.126(6) 0.110(5) 0.016(4) 0.009(4) 0.009(4)
N 0.138(15) 0.147(15) 0.084(11) 0.000 0.000 0.000
C1 0.080(10) 0.106(7) 0.106(7) -0.014(9) 0.014(6) 0.014(6)
C2 0.145(14) 0.078(6) 0.078(6) 0.031(7) 0.026(7) 0.026(7)
C3 0.105(8) 0.147(10) 0.142(10) 0.073(8) 0.016(7) 0.031(7)
C4 0.117(9) 0.176(12) 0.130(9) 0.061(9) 0.017(7) 0.048(8)
C5 0.089(10) 0.118(7) 0.118(7) 0.049(9) 0.039(7) 0.039(7)
C6 0.112(12) 0.135(8) 0.135(8) 0.053(11) 0.032(8) 0.032(8)
C7 0.127(8) 0.127(8) 0.131(13) 0.040(9) 0.040(9) 0.047(10)
C8 0.108(12) 0.36(4) 0.28(3) -0.11(2) -0.027(16) -0.007(17)
C9 0.108(12) 0.36(4) 0.28(3) -0.11(2) -0.027(16) -0.007(17)
C10 0.088(14) 0.20(2) 0.120(16) 0.000 0.000 0.000

_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
Cu O 1.988(7) 27 ?
Cu O 1.988(7) 26_556 ?
Cu O 1.988(7) . ?
Cu O 1.988(7) 4_556 ?
Cu N 2.06(2) . ?
Cu Cu 2.624(4) 41_666 ?
O C1 1.243(9) . ?
N C8 1.411(10) 4_556 ?
N C8 1.411(10) 27 ?
N C8 1.411(10) . ?
N C8 1.411(10) 26_556 ?
C1 O 1.243(9) 19 ?
C1 C2 1.499(18) . ?
C2 C3 1.383(10) . ?
C2 C3 1.383(10) 19 ?
C3 C4 1.357(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(12) . ?
C4 H4 0.9300 . ?
C5 C4 1.388(12) 19 ?
C5 C6 1.441(17) . ?
C6 C7 1.381(9) 9 ?
C6 C7 1.381(9) . ?
C7 C6 1.381(9) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.432(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(10) . ?
C9 H9 0.9300 . ?
C10 C10 1.30(4) 25_556 ?
C10 C9 1.424(10) 26_556 ?
C10 C9 1.424(10) 27 ?
C10 C9 1.424(10) 4_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
O Cu O 168.2(4) 27 26_556 ?
O Cu O 90.1(4) 27 . ?
O Cu O 88.7(4) 26_556 . ?
O Cu O 88.7(4) 27 4_556 ?
O Cu O 90.1(4) 26_556 4_556 ?
O Cu O 168.2(4) . 4_556 ?
O Cu N 95.9(2) 27 . ?
O Cu N 95.9(2) 26_556 . ?
O Cu N 95.9(2) . . ?
O Cu N 95.9(2) 4_556 . ?
O Cu Cu 84.1(2) 27 41_666 ?
O Cu Cu 84.1(2) 26_556 41_666 ?
O Cu Cu 84.1(2) . 41_666 ?
O Cu Cu 84.1(2) 4_556 41_666 ?
N Cu Cu 180.000(1) . 41_666 ?
C1 O Cu 122.9(8) . . ?
C8 N C8 64(2) 4_556 27 ?
C8 N C8 121(2) 4_556 . ?
C8 N C8 87(2) 27 . ?
C8 N C8 87(2) 4_556 26_556 ?
C8 N C8 121(2) 27 26_556 ?
C8 N C8 64(2) . 26_556 ?
C8 N Cu 119.6(12) 4_556 . ?
C8 N Cu 119.6(12) 27 . ?
C8 N Cu 119.6(12) . . ?
C8 N Cu 119.6(12) 26_556 . ?
O C1 O 126.0(14) . 19 ?
O C1 C2 117.0(7) . . ?
O C1 C2 117.0(7) 19 . ?
C3 C2 C3 119.3(12) . 19 ?
C3 C2 C1 120.4(6) . . ?
C3 C2 C1 120.4(6) 19 . ?
C4 C3 C2 119.2(10) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 123.9(10) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C4 114.3(12) . 19 ?
C4 C5 C6 122.8(6) . . ?
C4 C5 C6 122.8(6) 19 . ?
C7 C6 C7 114.9(16) 9 . ?
C7 C6 C5 122.6(8) 9 . ?
C7 C6 C5 122.6(8) . . ?
C6 C7 C6 125.1(16) 5 . ?
C6 C7 H7 117.4 5 . ?
C6 C7 H7 117.4 . . ?
N C8 C9 120(2) . . ?
N C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C10 C9 120.2(12) 25_556 . ?
C10 C10 C9 120.2(12) 25_556 26_556 ?
C9 C10 C9 64(2) . 26_556 ?
C10 C10 C9 120.2(12) 25_556 27 ?
C9 C10 C9 86(2) . 27 ?
C9 C10 C9 120(2) 26_556 27 ?
C10 C10 C9 120.2(12) 25_556 4_556 ?
C9 C10 C9 120(2) . 4_556 ?
C9 C10 C9 86(2) 26_556 4_556 ?
C9 C10 C9 64(2) 27 4_556 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        19.78
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.062
# 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 -0.006 -0.013 -0.006 16053 -57 ' '
_platon_squeeze_details          
;
;

# Attachment '4.cif'

data_SUMOF-1-Zn/Co
_database_code_depnum_ccdc_archive 'CCDC 848442'
#TrackingRef '4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 Co0.35 N O4 Zn0.65'
_chemical_formula_weight         431.47

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

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

_cell_length_a                   27.6890(7)
_cell_length_b                   27.6890(7)
_cell_length_c                   27.6890(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21228.5(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6715
_cell_measurement_theta_min      4.1526
_cell_measurement_theta_max      32.2407

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.46
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2639
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            103500
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         23.25
_reflns_number_total             2721
_reflns_number_gt                2283
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The contribution of disordered guest molecules are removed by SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1604P)^2^+30.9063P] where P=(Fo^2^+2Fc^2^)/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         2721
_refine_ls_number_parameters     77
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.3050
_refine_ls_wR_factor_gt          0.2752
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.110
_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
Zn Zn 0.19912(4) 0.0000 0.5000 0.0520(6) Uani 0.65 4 d SP . .
Co Co 0.19912(4) 0.0000 0.5000 0.0520(6) Uani 0.35 4 d SP . .
O O 0.21005(14) 0.05161(16) 0.44881(15) 0.0801(13) Uani 1 1 d . . .
N N 0.1274(2) 0.0000 0.5000 0.069(3) Uani 1 4 d SD . .
C1 C 0.2500 0.0658(2) 0.4342(2) 0.063(2) Uani 1 2 d S . .
C2 C 0.2500 0.1043(2) 0.3957(2) 0.074(2) Uani 1 2 d S . .
C3 C 0.2077(2) 0.1208(3) 0.3762(3) 0.107(3) Uani 1 1 d . . .
H3 H 0.1784 0.1082 0.3868 0.128 Uiso 1 1 calc R . .
C4 C 0.2082(2) 0.1562(3) 0.3408(3) 0.116(3) Uani 1 1 d . . .
H4 H 0.1790 0.1668 0.3281 0.139 Uiso 1 1 calc R . .
C5 C 0.2500 0.1759(2) 0.3241(2) 0.088(3) Uani 1 2 d S . .
C6 C 0.2500 0.2141(2) 0.2859(2) 0.097(3) Uani 1 2 d S . .
C7 C 0.2850(2) 0.2150(2) 0.2500 0.103(3) Uani 1 2 d S . .
H7 H 0.3088 0.1912 0.2500 0.124 Uiso 1 2 calc SR . .
C8 C 0.1031(3) 0.0345(5) 0.5269(5) 0.183(8) Uani 0.50 1 d PD . .
H8 H 0.1202 0.0572 0.5447 0.219 Uiso 0.50 1 calc PR . .
C9 C 0.0510(3) 0.0349(5) 0.5273(5) 0.183(8) Uani 0.50 1 d PD . .
H9 H 0.0344 0.0579 0.5452 0.219 Uiso 0.50 1 calc PR . .
C10 C 0.0252(3) 0.0000 0.5000 0.092(4) Uani 1 4 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0313(7) 0.0669(10) 0.0580(9) 0.000 0.000 0.000
Co 0.0313(7) 0.0669(10) 0.0580(9) 0.000 0.000 0.000
O 0.052(2) 0.098(3) 0.090(3) 0.031(2) 0.004(2) 0.001(2)
N 0.021(4) 0.114(8) 0.071(6) 0.000 0.000 0.000
C1 0.055(5) 0.067(3) 0.067(3) 0.012(4) 0.000(3) 0.000(3)
C2 0.042(4) 0.090(4) 0.090(4) 0.025(5) 0.016(3) 0.016(3)
C3 0.060(4) 0.142(7) 0.119(6) 0.060(5) 0.026(4) 0.014(4)
C4 0.064(4) 0.173(8) 0.110(6) 0.080(6) 0.019(4) 0.038(5)
C5 0.071(6) 0.097(4) 0.097(4) 0.043(6) 0.032(4) 0.032(4)
C6 0.090(7) 0.101(5) 0.101(5) 0.031(6) 0.026(5) 0.026(5)
C7 0.098(5) 0.098(5) 0.115(8) 0.040(5) 0.040(5) 0.044(6)
C8 0.029(5) 0.255(15) 0.265(19) -0.145(12) 0.012(6) 0.009(6)
C9 0.029(5) 0.255(15) 0.265(19) -0.145(12) 0.012(6) 0.009(6)
C10 0.029(5) 0.132(12) 0.114(11) 0.000 0.000 0.000

_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
Zn N 1.985(7) . ?
Zn O 2.035(4) 26_556 ?
Zn O 2.035(4) 27 ?
Zn O 2.035(4) . ?
Zn O 2.035(4) 4_556 ?
Zn Co 2.817(2) 41_666 ?
Zn Zn 2.817(2) 41_666 ?
O C1 1.242(5) . ?
N C8 1.386(8) 4_556 ?
N C8 1.386(8) . ?
N C8 1.386(8) 27 ?
N C8 1.386(8) 26_556 ?
C1 O 1.242(5) 19 ?
C1 C2 1.507(11) . ?
C2 C3 1.368(8) . ?
C2 C3 1.368(8) 19 ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(8) . ?
C4 H4 0.9300 . ?
C5 C4 1.362(8) 19 ?
C5 C6 1.493(12) . ?
C6 C7 1.390(6) 9 ?
C6 C7 1.390(6) . ?
C7 C6 1.390(6) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.443(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(8) . ?
C9 H9 0.9300 . ?
C10 C10 1.398(19) 25_556 ?
C10 C9 1.417(9) 26_556 ?
C10 C9 1.417(8) 27 ?
C10 C9 1.417(8) 4_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
N Zn O 98.55(11) . 26_556 ?
N Zn O 98.55(11) . 27 ?
O Zn O 162.9(2) 26_556 27 ?
N Zn O 98.55(11) . . ?
O Zn O 88.3(3) 26_556 . ?
O Zn O 89.2(3) 27 . ?
N Zn O 98.55(11) . 4_556 ?
O Zn O 89.2(3) 26_556 4_556 ?
O Zn O 88.3(3) 27 4_556 ?
O Zn O 162.9(2) . 4_556 ?
N Zn Co 180.0 . 41_666 ?
O Zn Co 81.45(11) 26_556 41_666 ?
O Zn Co 81.45(11) 27 41_666 ?
O Zn Co 81.45(11) . 41_666 ?
O Zn Co 81.45(11) 4_556 41_666 ?
N Zn Zn 180.0 . 41_666 ?
O Zn Zn 81.45(11) 26_556 41_666 ?
O Zn Zn 81.45(11) 27 41_666 ?
O Zn Zn 81.45(11) . 41_666 ?
O Zn Zn 81.45(11) 4_556 41_666 ?
Co Zn Zn 0.0 41_666 41_666 ?
C1 O Zn 125.6(4) . . ?
C8 N C8 121.8(9) 4_556 . ?
C8 N C8 65.1(13) 4_556 27 ?
C8 N C8 87.0(13) . 27 ?
C8 N C8 87.0(13) 4_556 26_556 ?
C8 N C8 65.1(13) . 26_556 ?
C8 N C8 121.8(9) 27 26_556 ?
C8 N Zn 119.1(4) 4_556 . ?
C8 N Zn 119.1(4) . . ?
C8 N Zn 119.1(4) 27 . ?
C8 N Zn 119.1(4) 26_556 . ?
O C1 O 125.9(7) . 19 ?
O C1 C2 117.1(4) . . ?
O C1 C2 117.1(4) 19 . ?
C3 C2 C3 118.1(8) . 19 ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C1 121.0(4) 19 . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C4 116.7(8) . 19 ?
C4 C5 C6 121.7(4) . . ?
C4 C5 C6 121.7(4) 19 . ?
C7 C6 C7 117.5(10) 9 . ?
C7 C6 C5 121.3(5) 9 . ?
C7 C6 C5 121.3(5) . . ?
C6 C7 C6 122.5(10) 5 . ?
C6 C7 H7 118.7 5 . ?
C6 C7 H7 118.7 . . ?
N C8 C9 119.7(8) . . ?
N C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C10 C9 120.2(4) 25_556 . ?
C10 C10 C9 120.2(4) 25_556 26_556 ?
C9 C10 C9 64.4(13) . 26_556 ?
C10 C10 C9 120.2(4) 25_556 27 ?
C9 C10 C9 85.9(13) . 27 ?
C9 C10 C9 119.7(9) 26_556 27 ?
C10 C10 C9 120.2(4) 25_556 4_556 ?
C9 C10 C9 119.7(9) . 4_556 ?
C9 C10 C9 85.9(13) 26_556 4_556 ?
C9 C10 C9 64.4(13) 27 4_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070

# 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 -0.005 -0.012 -0.006 16647 -55 ' '
_platon_squeeze_details          
;
;

# Attachment '5.cif'

data_SUMOF-1ZnNi
_database_code_depnum_ccdc_archive 'CCDC 848443'
#TrackingRef '5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 N Ni0.38 O4 Zn0.62'
_chemical_formula_weight         431.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

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

_cell_length_a                   27.6821(10)
_cell_length_b                   27.6821(10)
_cell_length_c                   27.6821(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21212.8(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4088
_cell_measurement_theta_min      4.1481
_cell_measurement_theta_max      32.3030

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2643
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_min  0.93150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47799
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         17.22
_reflns_number_total             1164
_reflns_number_gt                1036
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The contribution of disordered guest molecules are removed by SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1917P)^2^+32.3667P] where P=(Fo^2^+2Fc^2^)/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         1164
_refine_ls_number_parameters     77
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2936
_refine_ls_wR_factor_gt          0.2725
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.110
_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
Zn Zn 0.19927(7) 0.0000 0.5000 0.0662(15) Uani 0.62 4 d SP . .
Ni Ni 0.19927(7) 0.0000 0.5000 0.0662(15) Uani 0.38 4 d SP . .
O O 0.2103(3) 0.0518(3) 0.4488(2) 0.093(3) Uani 1 1 d . . .
N N 0.1308(5) 0.0000 0.5000 0.092(5) Uani 1 4 d SD . .
C1 C 0.2500 0.0656(5) 0.4344(5) 0.077(5) Uani 1 2 d S . .
C2 C 0.2500 0.1050(4) 0.3950(4) 0.083(4) Uani 1 2 d SD . .
C3 C 0.2072(4) 0.1209(4) 0.3754(5) 0.119(4) Uani 1 1 d D . .
H3 H 0.1779 0.1080 0.3858 0.143 Uiso 1 1 calc R . .
C4 C 0.2082(4) 0.1560(5) 0.3404(4) 0.124(5) Uani 1 1 d D . .
H4 H 0.1790 0.1665 0.3273 0.149 Uiso 1 1 calc R . .
C5 C 0.2500 0.1762(6) 0.3238(6) 0.103(5) Uani 1 2 d SD . .
C6 C 0.2500 0.2137(5) 0.2863(5) 0.108(5) Uani 1 2 d S . .
C7 C 0.2847(4) 0.2153(4) 0.2500 0.120(6) Uani 1 2 d S . .
H7 H 0.3085 0.1915 0.2500 0.144 Uiso 1 2 calc SR . .
C8 C 0.1034(4) 0.0328(6) 0.5272(7) 0.189(12) Uani 0.50 1 d PD . .
H8 H 0.1196 0.0554 0.5460 0.227 Uiso 0.50 1 calc PR . .
C9 C 0.0518(4) 0.0331(6) 0.5275(7) 0.189(12) Uani 0.50 1 d PD . .
H9 H 0.0359 0.0558 0.5464 0.227 Uiso 0.50 1 calc PR . .
C10 C 0.0239(5) 0.0000 0.5000 0.095(7) Uani 1 4 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0460(18) 0.080(2) 0.073(2) 0.000 0.000 0.000
Ni 0.0460(18) 0.080(2) 0.073(2) 0.000 0.000 0.000
O 0.052(5) 0.127(6) 0.100(6) 0.024(4) 0.003(4) 0.010(5)
N 0.093(13) 0.102(13) 0.080(12) 0.000 0.000 0.000
C1 0.028(13) 0.102(11) 0.102(11) -0.021(12) 0.012(6) 0.012(6)
C2 0.079(15) 0.084(8) 0.084(8) 0.042(10) 0.025(7) 0.025(7)
C3 0.077(10) 0.141(11) 0.138(11) 0.059(10) 0.015(9) 0.036(9)
C4 0.076(10) 0.175(13) 0.121(11) 0.083(10) 0.007(8) 0.033(10)
C5 0.075(16) 0.117(10) 0.117(10) 0.055(13) 0.030(8) 0.030(8)
C6 0.082(16) 0.121(11) 0.121(11) 0.051(19) 0.027(9) 0.027(9)
C7 0.109(10) 0.109(10) 0.142(18) 0.047(12) 0.047(12) 0.048(14)
C8 0.049(9) 0.214(19) 0.30(3) -0.138(17) 0.000(13) -0.017(11)
C9 0.049(9) 0.214(19) 0.30(3) -0.138(17) 0.000(13) -0.017(11)
C10 0.047(13) 0.113(17) 0.126(17) 0.000 0.000 0.000

_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
Zn N 1.896(15) . ?
Zn O 2.039(8) 26_556 ?
Zn O 2.039(8) 27 ?
Zn O 2.039(8) 4_556 ?
Zn O 2.039(8) . ?
Zn Ni 2.809(4) 41_666 ?
Zn Zn 2.809(4) 41_666 ?
O C1 1.231(9) . ?
N C8 1.401(9) 4_556 ?
N C8 1.401(9) 27 ?
N C8 1.401(9) . ?
N C8 1.401(9) 26_556 ?
C1 O 1.231(9) 19 ?
C1 C2 1.54(2) . ?
C2 C3 1.375(11) 19 ?
C2 C3 1.375(11) . ?
C3 C4 1.374(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(12) . ?
C4 H4 0.9300 . ?
C5 C4 1.365(12) 19 ?
C5 C6 1.47(2) . ?
C6 C7 1.391(11) . ?
C6 C7 1.391(11) 9 ?
C7 C6 1.391(11) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.428(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(9) . ?
C9 H9 0.9300 . ?
C10 C10 1.33(3) 25_556 ?
C10 C9 1.419(9) 26_556 ?
C10 C9 1.419(9) 27 ?
C10 C9 1.419(9) 4_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
N Zn O 98.6(2) . 26_556 ?
N Zn O 98.6(2) . 27 ?
O Zn O 162.9(4) 26_556 27 ?
N Zn O 98.6(2) . 4_556 ?
O Zn O 89.4(4) 26_556 4_556 ?
O Zn O 88.0(4) 27 4_556 ?
N Zn O 98.6(2) . . ?
O Zn O 88.0(4) 26_556 . ?
O Zn O 89.4(4) 27 . ?
O Zn O 162.9(4) 4_556 . ?
N Zn Ni 180.000(1) . 41_666 ?
O Zn Ni 81.4(2) 26_556 41_666 ?
O Zn Ni 81.4(2) 27 41_666 ?
O Zn Ni 81.4(2) 4_556 41_666 ?
O Zn Ni 81.4(2) . 41_666 ?
N Zn Zn 180.000(1) . 41_666 ?
O Zn Zn 81.4(2) 26_556 41_666 ?
O Zn Zn 81.4(2) 27 41_666 ?
O Zn Zn 81.4(2) 4_556 41_666 ?
O Zn Zn 81.4(2) . 41_666 ?
Ni Zn Zn 0.0 41_666 41_666 ?
C1 O Zn 125.2(10) . . ?
C8 N C8 65.1(17) 4_556 27 ?
C8 N C8 114.6(13) 4_556 . ?
C8 N C8 80.6(16) 27 . ?
C8 N C8 80.6(16) 4_556 26_556 ?
C8 N C8 114.6(13) 27 26_556 ?
C8 N C8 65.1(17) . 26_556 ?
C8 N Zn 122.7(7) 4_556 . ?
C8 N Zn 122.7(7) 27 . ?
C8 N Zn 122.7(7) . . ?
C8 N Zn 122.7(7) 26_556 . ?
O C1 O 126.8(17) 19 . ?
O C1 C2 116.6(9) 19 . ?
O C1 C2 116.6(9) . . ?
C3 C2 C3 119.4(14) 19 . ?
C3 C2 C1 120.3(7) 19 . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 119.2(11) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 122.9(12) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C4 116.4(16) 19 . ?
C4 C5 C6 121.8(8) 19 . ?
C4 C5 C6 121.8(8) . . ?
C7 C6 C7 115.7(17) . 9 ?
C7 C6 C5 122.2(8) . . ?
C7 C6 C5 122.2(8) 9 . ?
C6 C7 C6 124.3(17) 5 . ?
C6 C7 H7 117.8 5 . ?
C6 C7 H7 117.8 . . ?
N C8 C9 123.2(10) . . ?
N C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C10 C9 C8 122.5(10) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C10 C10 C9 123.0(7) 25_556 . ?
C10 C10 C9 123.0(7) 25_556 26_556 ?
C9 C10 C9 64.9(17) . 26_556 ?
C10 C10 C9 123.0(7) 25_556 27 ?
C9 C10 C9 80.3(16) . 27 ?
C9 C10 C9 114.1(13) 26_556 27 ?
C10 C10 C9 123.0(7) 25_556 4_556 ?
C9 C10 C9 114.1(13) . 4_556 ?
C9 C10 C9 80.3(16) 26_556 4_556 ?
C9 C10 C9 64.9(17) 27 4_556 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        17.22
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.056
# 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 -0.005 -0.012 -0.006 16629 -51 ' '
_platon_squeeze_details          
;
;