# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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.
#
#  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_AA
_audit_creation_date             2014-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C8 H4 Co O5, O'
_chemical_formula_sum            'C8 H4 Co O6'
_chemical_formula_weight         255.05
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y,-z+1/2,x
5 z,-x,-y+1/2
6 -y+1/2,z,-x
7 -z,-x+1/2,y
8 -z+1/2,x,-y
9 y,-z,-x+1/2
10 x,-y,-z+1/2
11 -x+1/2,y,-z
12 -x,-y+1/2,z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y,z-1/2,-x
17 -z,x,y-1/2
18 y-1/2,-z,x
19 z,x-1/2,-y
20 z-1/2,-x,y
21 -y,z,x-1/2
22 -x,y,z-1/2
23 x-1/2,-y,z
24 x,y-1/2,-z
25 x+1/2,y+1/2,z+1/2
26 z+1/2,x+1/2,y+1/2
27 y+1/2,z+1/2,x+1/2
28 -y+1/2,-z+1,x+1/2
29 z+1/2,-x+1/2,-y+1
30 -y+1,z+1/2,-x+1/2
31 -z+1/2,-x+1,y+1/2
32 -z+1,x+1/2,-y+1/2
33 y+1/2,-z+1/2,-x+1
34 x+1/2,-y+1/2,-z+1
35 -x+1,y+1/2,-z+1/2
36 -x+1/2,-y+1,z+1/2
37 -x+1/2,-y+1/2,-z+1/2
38 -z+1/2,-x+1/2,-y+1/2
39 -y+1/2,-z+1/2,-x+1/2
40 y+1/2,z,-x+1/2
41 -z+1/2,x+1/2,y
42 y,-z+1/2,x+1/2
43 z+1/2,x,-y+1/2
44 z,-x+1/2,y+1/2
45 -y+1/2,z+1/2,x
46 -x+1/2,y+1/2,z
47 x,-y+1/2,z+1/2
48 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      206
_cell_length_a                   22.308(2)
_cell_length_b                   22.308(2)
_cell_length_c                   22.308(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11101(2)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    1667
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.58
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.8311
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             6116.9579
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        26.3441
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              2
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                1470
_reflns_number_total             1898
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.0890
_refine_diff_density_min         -0.9199
_refine_diff_density_rms         0.1539
_refine_ls_d_res_high            0.8008
_refine_ls_d_res_low             9.1071
_refine_ls_goodness_of_fit_ref   1.0515
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.0515
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+76.3017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1087
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H3), C4(H2), C3(H1)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Co1 Co 0.00641(2) 0.12859(2) 0.43751(2) 0.00753(17) Uani 1.000000 .
O3 O -0.06646(11) 0.19274(11) 0.43777(12) 0.0103(5) Uani 1.000000 .
O5 O -0.06666(11) 0.07160(11) 0.43904(11) 0.0105(5) Uani 1.000000 .
C6 C -0.13229(17) 0.13339(16) 0.49903(17) 0.0111(8) Uani 1.000000 .
C8 C -0.10977(16) 0.07390(16) 0.47722(16) 0.0092(7) Uani 1.000000 .
C5 C -0.17798(18) 0.13238(18) 0.54217(19) 0.0172(9) Uani 1.000000 .
H3 H -0.19281(18) 0.09479(18) 0.55561(19) 0.0206(10) Uiso 1.000000 R
C4 C -0.2022(2) 0.18435(18) 0.5658(2) 0.0217(10) Uani 1.000000 .
H2 H -0.2324(2) 0.18253(18) 0.5957(2) 0.0260(12) Uiso 1.000000 R
C7 C -0.11168(17) 0.18900(17) 0.47910(17) 0.0109(8) Uani 1.000000 .
O4 O -0.13554(12) 0.02859(11) 0.49703(12) 0.0123(6) Uani 1.000000 .
C2 C -0.13616(17) 0.24230(17) 0.50181(17) 0.0122(8) Uani 1.000000 .
C3 C -0.18140(18) 0.23930(18) 0.54498(19) 0.0172(9) Uani 1.000000 .
H1 H -0.19821(18) 0.27529(18) 0.56033(19) 0.0206(10) Uiso 1.000000 R
C1 C -0.11398(17) 0.30253(17) 0.48345(16) 0.0115(8) Uani 1.000000 .
O2 O -0.07189(12) 0.30384(11) 0.44334(12) 0.0117(6) Uani 1.000000 .
O1 O -0.13637(12) 0.34727(11) 0.50775(12) 0.0124(6) Uani 1.000000 .
O6 O -0.1633(8) 0.2053(10) 0.3039(10) 0.418(14) Uani 1.000000 .
H4 H -0.055(3) 0.235(3) 0.431(3) 0.06(2) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.166(3) . ?
Co1 O5 2.098(3) 42 ?
Co1 O5 2.067(3) . ?
Co1 O4 2.039(3) 31_545 ?
Co1 O2 2.103(3) 12 ?
Co1 O1 2.021(3) 20 ?
O3 C7 1.369(4) . ?
O3 H4 0.99(7) . ?
O5 C8 1.286(4) . ?
C6 C8 1.500(5) . ?
C6 C5 1.402(5) . ?
C6 C7 1.396(5) . ?
C8 O4 1.244(5) . ?
C5 H3 0.9500 . ?
C5 C4 1.383(6) . ?
C4 H2 0.9500 . ?
C4 C3 1.390(6) . ?
C7 C2 1.403(5) . ?
C2 C3 1.397(5) . ?
C2 C1 1.489(5) . ?
C3 H1 0.9500 . ?
C1 O2 1.297(5) . ?
C1 O1 1.241(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O3 79.31(10) . . ?
O5 Co1 O3 174.74(10) 42 . ?
O4 Co1 O3 85.34(10) 31_545 . ?
O4 Co1 O5 90.03(10) 31_545 . ?
O4 Co1 O5 97.18(10) 31_545 42 ?
O2 Co1 O3 92.73(10) 12 . ?
O2 Co1 O5 170.87(10) 12 . ?
O2 Co1 O5 92.10(10) 12 42 ?
O2 Co1 O4 84.83(11) 12 31_545 ?
O1 Co1 O3 87.54(10) 20 . ?
O1 Co1 O5 94.65(10) 20 . ?
O1 Co1 O5 90.42(10) 20 42 ?
O1 Co1 O4 170.62(11) 20 31_545 ?
O1 Co1 O2 89.42(10) 20 12 ?
C7 O3 Co1 121.0(2) . . ?
H4 O3 Co1 116(4) . . ?
H4 O3 C7 110(4) . . ?
C8 O5 Co1 125.2(2) . . ?
C8 O5 Co1 122.5(2) . 43_455 ?
C5 C6 C8 116.9(3) . . ?
C7 C6 C8 124.9(3) . . ?
C7 C6 C5 118.2(3) . . ?
C6 C8 O5 120.0(3) . . ?
O4 C8 O5 123.3(3) . . ?
O4 C8 C6 116.7(3) . . ?
H3 C5 C6 118.9(2) . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H3 118.9(2) . . ?
H2 C4 C5 120.6(2) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H2 120.6(2) . . ?
C6 C7 O3 120.8(3) . . ?
C2 C7 O3 118.6(3) . . ?
C2 C7 C6 120.7(3) . . ?
C8 O4 Co1 139.6(2) . 30_445 ?
C3 C2 C7 119.3(3) . . ?
C1 C2 C7 122.4(3) . . ?
C1 C2 C3 118.2(3) . . ?
C2 C3 C4 120.9(4) . . ?
H1 C3 C4 119.6(2) . . ?
H1 C3 C2 119.6(2) . . ?
O2 C1 C2 116.8(3) . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 O2 125.1(3) . . ?
C1 O2 Co1 124.2(2) . 12 ?
C1 O1 Co1 139.5(3) . 21_556 ?

_database_code_depnum_ccdc_archive 'CCDC 997667'
#######################################################################
#
#                 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_mo_1013_lfp_wk_12112132_1_0m
_audit_creation_date             2014-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H4 Mn O5, O'
_chemical_formula_sum            'C8 H4 Mn O6'
_chemical_formula_weight         251.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'z, x, y'
3 'y, z, x'
4 '-y, -z+1/2, x'
5 'z, -x, -y+1/2'
6 '-y+1/2, z, -x'
7 '-z, -x+1/2, y'
8 '-z+1/2, x, -y'
9 'y, -z, -x+1/2'
10 '-x, -y+1/2, z'
11 'x, -y, -z+1/2'
12 '-x+1/2, y, -z'
13 'x+1/2, y+1/2, z+1/2'
14 'z+1/2, x+1/2, y+1/2'
15 'y+1/2, z+1/2, x+1/2'
16 '-y+1/2, -z+1, x+1/2'
17 'z+1/2, -x+1/2, -y+1'
18 '-y+1, z+1/2, -x+1/2'
19 '-z+1/2, -x+1, y+1/2'
20 '-z+1, x+1/2, -y+1/2'
21 'y+1/2, -z+1/2, -x+1'
22 '-x+1/2, -y+1, z+1/2'
23 'x+1/2, -y+1/2, -z+1'
24 '-x+1, y+1/2, -z+1/2'
25 '-x, -y, -z'
26 '-z, -x, -y'
27 '-y, -z, -x'
28 'y, z-1/2, -x'
29 '-z, x, y-1/2'
30 'y-1/2, -z, x'
31 'z, x-1/2, -y'
32 'z-1/2, -x, y'
33 '-y, z, x-1/2'
34 'x, y-1/2, -z'
35 '-x, y, z-1/2'
36 'x-1/2, -y, z'
37 '-x+1/2, -y+1/2, -z+1/2'
38 '-z+1/2, -x+1/2, -y+1/2'
39 '-y+1/2, -z+1/2, -x+1/2'
40 'y+1/2, z, -x+1/2'
41 '-z+1/2, x+1/2, y'
42 'y, -z+1/2, x+1/2'
43 'z+1/2, x, -y+1/2'
44 'z, -x+1/2, y+1/2'
45 '-y+1/2, z+1/2, x'
46 'x+1/2, y, -z+1/2'
47 '-x+1/2, y+1/2, z'
48 'x, -y+1/2, z+1/2'

_cell_length_a                   22.680(2)
_cell_length_b                   22.680(2)
_cell_length_c                   22.680(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11666(2)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8042
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1452
_reflns_number_total             1714
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.380
_refine_ls_extinction_coef       0.00034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+37.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H1), C5(H3), C4(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.24167(3) 0.68656(2) 0.62012(2) 0.0070(3) Uani 1 d . . .
C7 C 0.36281(17) 0.72988(16) 0.56189(17) 0.0084(8) Uani 1 d . . .
C8 C 0.36105(17) 0.72691(17) 0.67484(17) 0.0093(8) Uani 1 d . . .
C6 C 0.38312(17) 0.74911(17) 0.61668(17) 0.0094(8) Uani 1 d . . .
C2 C 0.38711(17) 0.75262(18) 0.50959(17) 0.0121(9) Uani 1 d . . .
C1 C 0.36553(17) 0.73397(17) 0.45053(18) 0.0105(8) Uani 1 d . . .
C3 C 0.43140(19) 0.79544(19) 0.51323(18) 0.0173(9) Uani 1 d . . .
H1 H 0.4479 0.8110 0.4780 0.027(14) Uiso 1 calc . . R
C5 C 0.42756(19) 0.7919(2) 0.61781(18) 0.0175(9) Uani 1 d . . .
H3 H 0.4418 0.8053 0.6549 0.018(12) Uiso 1 calc . . R
C4 C 0.4515(2) 0.8153(2) 0.56695(19) 0.0218(10) Uani 1 d . . .
H2 H 0.4813 0.8447 0.5690 0.015(11) Uiso 1 calc . . R
O5 O 0.31861(12) 0.68955(12) 0.67642(12) 0.0109(6) Uani 1 d . . .
O4 O 0.38579(12) 0.74577(13) 0.71979(12) 0.0141(6) Uani 1 d . . .
O1 O 0.38781(12) 0.75705(12) 0.40588(12) 0.0134(6) Uani 1 d . . .
O3 O 0.31867(12) 0.68864(12) 0.55778(12) 0.0106(6) Uani 1 d . . .
O2 O 0.32427(12) 0.69473(12) 0.44908(12) 0.0125(6) Uani 1 d . . .
H4 H 0.312(2) 0.681(2) 0.520(2) 0.015 Uiso 1 d . . R
O6 O 0.4198(11) 0.5546(15) 0.5417(16) 0.493(19) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 2.163(3) . ?
Mn1 O5 2.164(3) 32_565 ?
Mn1 O4 2.130(3) 21_465 ?
Mn1 O1 2.104(3) 27_666 ?
Mn1 O3 2.247(3) . ?
Mn1 O2 2.176(3) 12_556 ?
C7 C6 1.395(5) . ?
C7 C2 1.406(5) . ?
C7 O3 1.373(5) . ?
C8 C6 1.498(5) . ?
C8 O5 1.283(5) . ?
C8 O4 1.240(5) . ?
C6 C5 1.399(6) . ?
C2 C1 1.488(5) . ?
C2 C3 1.399(6) . ?
C1 O1 1.247(5) . ?
C1 O2 1.292(5) . ?
C3 H1 0.9500 . ?
C3 C4 1.377(6) . ?
C5 H3 0.9500 . ?
C5 C4 1.381(6) . ?
C4 H2 0.9500 . ?
O5 Mn1 2.164(3) 33_656 ?
O4 Mn1 2.130(3) 20_556 ?
O1 Mn1 2.104(3) 26_666 ?
O3 H4 0.89(5) . ?
O2 Mn1 2.176(3) 12_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O5 97.11(13) . 32_565 ?
O5 Mn1 O3 75.16(10) . . ?
O5 Mn1 O3 172.00(11) 32_565 . ?
O5 Mn1 O2 93.41(11) 32_565 12_556 ?
O5 Mn1 O2 167.83(11) . 12_556 ?
O4 Mn1 O5 97.45(11) 21_465 32_565 ?
O4 Mn1 O5 88.32(11) 21_465 . ?
O4 Mn1 O3 84.58(10) 21_465 . ?
O4 Mn1 O2 84.24(11) 21_465 12_556 ?
O1 Mn1 O5 91.01(11) 27_666 32_565 ?
O1 Mn1 O5 94.05(10) 27_666 . ?
O1 Mn1 O4 170.87(11) 27_666 21_465 ?
O1 Mn1 O3 87.50(10) 27_666 . ?
O1 Mn1 O2 91.87(11) 27_666 12_556 ?
O2 Mn1 O3 94.50(10) 12_556 . ?
C6 C7 C2 120.5(4) . . ?
O3 C7 C6 120.9(3) . . ?
O3 C7 C2 118.6(3) . . ?
O5 C8 C6 119.8(3) . . ?
O4 C8 C6 117.2(3) . . ?
O4 C8 O5 123.0(4) . . ?
C7 C6 C8 124.7(4) . . ?
C7 C6 C5 118.1(4) . . ?
C5 C6 C8 117.2(3) . . ?
C7 C2 C1 121.8(4) . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 119.1(3) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 O2 124.2(4) . . ?
O2 C1 C2 117.2(3) . . ?
C2 C3 H1 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H1 119.4 . . ?
C6 C5 H3 118.8 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H3 118.8 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H2 120.6 . . ?
C5 C4 H2 120.6 . . ?
Mn1 O5 Mn1 109.70(12) . 33_656 ?
C8 O5 Mn1 127.5(2) . . ?
C8 O5 Mn1 122.7(2) . 33_656 ?
C8 O4 Mn1 140.9(3) . 20_556 ?
C1 O1 Mn1 141.3(3) . 26_666 ?
Mn1 O3 H4 118(3) . . ?
C7 O3 Mn1 122.6(2) . . ?
C7 O3 H4 109(3) . . ?
C1 O2 Mn1 125.1(2) . 12_556 ?



_database_code_depnum_ccdc_archive 'CCDC 997668'
#######################################################################
#
#                 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_AA
_audit_creation_date             2014-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C8 H4 Cd O5, O'
_chemical_formula_sum            'C8 H4 Cd O6'
_chemical_formula_weight         308.53
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y,-z+1/2,x
5 z,-x,-y+1/2
6 -y+1/2,z,-x
7 -z,-x+1/2,y
8 -z+1/2,x,-y
9 y,-z,-x+1/2
10 x,-y,-z+1/2
11 -x+1/2,y,-z
12 -x,-y+1/2,z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y,z-1/2,-x
17 -z,x,y-1/2
18 y-1/2,-z,x
19 z,x-1/2,-y
20 z-1/2,-x,y
21 -y,z,x-1/2
22 -x,y,z-1/2
23 x-1/2,-y,z
24 x,y-1/2,-z
25 x+1/2,y+1/2,z+1/2
26 z+1/2,x+1/2,y+1/2
27 y+1/2,z+1/2,x+1/2
28 -y+1/2,-z+1,x+1/2
29 z+1/2,-x+1/2,-y+1
30 -y+1,z+1/2,-x+1/2
31 -z+1/2,-x+1,y+1/2
32 -z+1,x+1/2,-y+1/2
33 y+1/2,-z+1/2,-x+1
34 x+1/2,-y+1/2,-z+1
35 -x+1,y+1/2,-z+1/2
36 -x+1/2,-y+1,z+1/2
37 -x+1/2,-y+1/2,-z+1/2
38 -z+1/2,-x+1/2,-y+1/2
39 -y+1/2,-z+1/2,-x+1/2
40 y+1/2,z,-x+1/2
41 -z+1/2,x+1/2,y
42 y,-z+1/2,x+1/2
43 z+1/2,x,-y+1/2
44 z,-x+1/2,y+1/2
45 -y+1/2,z+1/2,x
46 -x+1/2,y+1/2,z
47 x,-y+1/2,z+1/2
48 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      206
_cell_length_a                   22.9897(18)
_cell_length_b                   22.9897(18)
_cell_length_c                   22.9897(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12150.7(16)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.51
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0237
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             7069.7449
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10260
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.77
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              2
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2223
_reflns_number_total             2321
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.7246
_refine_diff_density_min         -0.9242
_refine_diff_density_rms         0.1478
_refine_ls_d_res_high            0.7706
_refine_ls_d_res_low             11.4948
_refine_ls_goodness_of_fit_ref   1.0530
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.0530
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+111.8117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0685
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H2), C3(H1), C5(H3)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cd2 Cd 0.759175(9) 0.687174(8) 0.119347(9) 0.00658(8) Uani 1.000000 .
O4 O 0.60724(10) 0.74441(10) 0.21717(9) 0.0149(5) Uani 1.000000 .
O5 O 0.67899(9) 0.69378(9) 0.17680(9) 0.0115(4) Uani 1.000000 .
O3 O 0.67615(10) 0.68811(9) 0.05819(10) 0.0105(4) Uani 1.000000 .
O2 O 0.67083(10) 0.69385(10) -0.04953(9) 0.0128(4) Uani 1.000000 .
O1 O 0.60942(10) 0.75688(10) -0.09182(9) 0.0158(5) Uani 1.000000 .
C7 C 0.63472(13) 0.73029(13) 0.06175(12) 0.0090(5) Uani 1.000000 .
C2 C 0.61123(13) 0.75368(14) 0.01026(13) 0.0117(6) Uani 1.000000 .
C4 C 0.54950(17) 0.81760(17) 0.06655(15) 0.0246(8) Uani 1.000000 .
H2 H 0.52110(17) 0.84757(17) 0.06839(15) 0.0295(10) Uiso 1.000000 R
C3 C 0.56866(15) 0.79685(15) 0.01318(14) 0.0186(7) Uani 1.000000 .
H1 H 0.55264(15) 0.81219(15) -0.02168(14) 0.0223(8) Uiso 1.000000 R
C6 C 0.61491(13) 0.75034(13) 0.11613(12) 0.0098(5) Uani 1.000000 .
C5 C 0.57223(15) 0.79413(15) 0.11686(13) 0.0166(6) Uani 1.000000 .
H3 H 0.55857(15) 0.80804(15) 0.15330(13) 0.0200(8) Uiso 1.000000 R
C1 C 0.63165(13) 0.73359(13) -0.04828(13) 0.0111(6) Uani 1.000000 .
C8 C 0.63541(13) 0.72806(13) 0.17375(13) 0.0095(5) Uani 1.000000 .
H4 H 0.682(2) 0.681(2) 0.025(2) 0.023(12) Uiso 1.000000 .
O6 O 0.5520(8) 0.5869(8) -0.0613(9) 0.364(11) Uani 1.000000 .


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
Cd2 O4 2.218(2) 28_654 ?
Cd2 O5 2.273(2) . ?
Cd2 O5 2.265(2) 17_655 ?
Cd2 O3 2.371(2) . ?
Cd2 O2 2.278(2) 11_655 ?
Cd2 O1 2.205(2) 42_554 ?
O4 C8 1.248(4) . ?
O5 C8 1.277(4) . ?
O3 C7 1.362(4) . ?
O3 H4 0.78(5) . ?
O2 C1 1.283(4) . ?
O1 C1 1.245(4) . ?
C7 C2 1.408(4) . ?
C7 C6 1.408(4) . ?
C2 C3 1.396(4) . ?
C2 C1 1.498(4) . ?
C4 H2 0.9500 . ?
C4 C3 1.388(4) . ?
C4 C5 1.379(4) . ?
C3 H1 0.9500 . ?
C6 C5 1.406(4) . ?
C6 C8 1.496(4) . ?
C5 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd2 O4 88.65(8) . 28_654 ?
O5 Cd2 O4 101.61(8) 17_655 28_654 ?
O3 Cd2 O4 83.49(8) . 28_654 ?
O3 Cd2 O5 72.00(8) . . ?
O3 Cd2 O5 166.41(8) . 17_655 ?
O2 Cd2 O4 82.59(9) 11_655 28_654 ?
O2 Cd2 O5 167.93(8) 11_655 . ?
O2 Cd2 O5 94.52(8) 11_655 17_655 ?
O2 Cd2 O3 98.64(8) 11_655 . ?
O1 Cd2 O4 166.38(9) 42_554 28_654 ?
O1 Cd2 O5 90.64(8) 42_554 17_655 ?
O1 Cd2 O5 96.15(8) 42_554 . ?
O1 Cd2 O3 85.89(8) 42_554 . ?
O1 Cd2 O2 90.63(8) 42_554 11_655 ?
C8 O4 Cd2 135.8(2) . 29_565 ?
C8 O5 Cd2 130.23(19) . . ?
C8 O5 Cd2 124.56(19) . 16_566 ?
C7 O3 Cd2 122.28(18) . . ?
H4 O3 Cd2 116(3) . . ?
H4 O3 C7 108(3) . . ?
C1 O2 Cd2 124.03(19) . 11_655 ?
C1 O1 Cd2 140.1(2) . 43 ?
C2 C7 O3 119.3(3) . . ?
C6 C7 O3 120.8(3) . . ?
C6 C7 C2 119.8(3) . . ?
C3 C2 C7 120.0(3) . . ?
C1 C2 C7 121.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
C3 C4 H2 120.44(19) . . ?
C5 C4 H2 120.44(19) . . ?
C5 C4 C3 119.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
H1 C3 C2 119.68(17) . . ?
H1 C3 C4 119.68(19) . . ?
C5 C6 C7 118.1(3) . . ?
C8 C6 C7 124.9(3) . . ?
C8 C6 C5 117.0(3) . . ?
C6 C5 C4 122.3(3) . . ?
H3 C5 C4 118.85(19) . . ?
H3 C5 C6 118.85(17) . . ?
O1 C1 O2 125.2(3) . . ?
C2 C1 O2 117.4(3) . . ?
C2 C1 O1 117.4(3) . . ?
O5 C8 O4 123.3(3) . . ?
C6 C8 O4 116.2(3) . . ?
C6 C8 O5 120.5(3) . . ?

_database_code_depnum_ccdc_archive 'CCDC 997669'
#######################################################################
#
#                 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_AA
_audit_creation_date             2014-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_systematic        'Bruker APEX-II CCD'
_chemical_formula_moiety         '0.13(C384 H192 O240 Zn48), 7(O)'
_chemical_formula_sum            'C48 H24 O37 Zn6'
_chemical_formula_weight         1585.08
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y,-z+1/2,x
5 z,-x,-y+1/2
6 -y+1/2,z,-x
7 -z,-x+1/2,y
8 -z+1/2,x,-y
9 y,-z,-x+1/2
10 x,-y,-z+1/2
11 -x+1/2,y,-z
12 -x,-y+1/2,z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y,z-1/2,-x
17 -z,x,y-1/2
18 y-1/2,-z,x
19 z,x-1/2,-y
20 z-1/2,-x,y
21 -y,z,x-1/2
22 -x,y,z-1/2
23 x-1/2,-y,z
24 x,y-1/2,-z
25 x+1/2,y+1/2,z+1/2
26 z+1/2,x+1/2,y+1/2
27 y+1/2,z+1/2,x+1/2
28 -y+1/2,-z+1,x+1/2
29 z+1/2,-x+1/2,-y+1
30 -y+1,z+1/2,-x+1/2
31 -z+1/2,-x+1,y+1/2
32 -z+1,x+1/2,-y+1/2
33 y+1/2,-z+1/2,-x+1
34 x+1/2,-y+1/2,-z+1
35 -x+1,y+1/2,-z+1/2
36 -x+1/2,-y+1,z+1/2
37 -x+1/2,-y+1/2,-z+1/2
38 -z+1/2,-x+1/2,-y+1/2
39 -y+1/2,-z+1/2,-x+1/2
40 y+1/2,z,-x+1/2
41 -z+1/2,x+1/2,y
42 y,-z+1/2,x+1/2
43 z+1/2,x,-y+1/2
44 z,-x+1/2,y+1/2
45 -y+1/2,z+1/2,x
46 -x+1/2,y+1/2,z
47 x,-y+1/2,z+1/2
48 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      206
_cell_length_a                   22.283(5)
_cell_length_b                   22.283(5)
_cell_length_c                   22.283(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11064(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    643
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9030
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             6322.9642
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.1094
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.9842
_diffrn_measured_fraction_theta_max 0.9842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              2
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1130
_reflns_number_total             1622
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.0991
_refine_diff_density_min         -1.1357
_refine_diff_density_rms         0.2859
_refine_ls_d_res_high            0.8374
_refine_ls_d_res_low             11.1414
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.9984
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0969
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, O1, C1, O2, C7, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim C1 \\sim O2 \\sim C7 \\sim O5: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1) = Uanis(O2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H2), C3(H3), C5(H1)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.31249(3) 0.37781(3) 0.75797(3) 0.0054(2) Uani 1.000000 1 . . .
O1 O 0.30980(15) 0.32138(14) 0.68376(15) 0.0072(6) Uani 1.000000 1 . U .
O3 O 0.31280(18) 0.44199(17) 0.68260(18) 0.0093(9) Uani 1.000000 1 . . .
O5 O 0.24186(16) 0.59766(15) 0.61321(16) 0.0100(8) Uani 1.000000 1 . U .
O2 O 0.25324(15) 0.27880(15) 0.61359(15) 0.0072(6) Uani 1.000000 1 . U .
O4 O 0.30678(15) 0.55409(14) 0.67766(15) 0.0075(8) Uani 1.000000 1 . . .
C1 C 0.2723(2) 0.3240(2) 0.6399(2) 0.0063(10) Uani 1.000000 1 . U .
C7 C 0.2670(2) 0.5532(2) 0.6354(2) 0.0095(12) Uani 1.000000 1 . U .
C8 C 0.2710(2) 0.4393(2) 0.6377(2) 0.0083(12) Uani 1.000000 1 . . .
C2 C 0.2508(2) 0.3837(2) 0.6172(2) 0.0070(12) Uani 1.000000 1 . . .
C4 C 0.1843(3) 0.4347(3) 0.5470(3) 0.0199(15) Uani 1.000000 1 . . .
H2 H 0.1550(3) 0.4329(3) 0.5161(3) 0.0239(18) Uiso 1.000000 1 R . .
C3 C 0.2074(2) 0.3827(2) 0.5714(2) 0.0107(13) Uani 1.000000 1 . . .
H3 H 0.1935(2) 0.3451(2) 0.5569(2) 0.0128(15) Uiso 1.000000 1 R . .
C6 C 0.2478(2) 0.4923(2) 0.6134(2) 0.0099(12) Uani 1.000000 1 . U .
C5 C 0.2046(2) 0.4898(2) 0.5682(2) 0.0110(13) Uani 1.000000 1 . . .
H1 H 0.1890(2) 0.5259(2) 0.5518(2) 0.0132(16) Uiso 1.000000 1 R . .
H4 H 0.316(3) 0.473(2) 0.690(2) 0.004(17) Uiso 1.000000 1 . . .
O6 O 0.5 0.5 0.5 0.34(3) Uani 1.000020 6 S T P
O8 O 0.4155(9) 0.5586(15) 0.531(3) 0.45(2) Uani 1.000000 1 . . .


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
Zn1 O1 2.074(3) 17_656 ?
Zn1 O1 2.078(3) . ?
Zn1 O3 2.206(4) . ?
Zn1 O5 2.012(3) 15_666 ?
Zn1 O2 2.046(3) 28 ?
Zn1 O4 2.092(3) 10_566 ?
O1 C1 1.288(6) . ?
O3 C8 1.368(6) . ?
O3 H4 0.71(5) . ?
O5 C7 1.241(6) . ?
O2 C1 1.240(6) . ?
O4 C7 1.294(6) . ?
C1 C2 1.501(7) . ?
C7 C6 1.504(7) . ?
C8 C2 1.395(7) . ?
C8 C6 1.399(7) . ?
C2 C3 1.406(7) . ?
C4 H2 0.9500 . ?
C4 C3 1.379(7) . ?
C4 C5 1.392(7) . ?
C3 H3 0.9500 . ?
C6 C5 1.392(7) . ?
C5 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 77.67(14) . . ?
O3 Zn1 O1 172.95(14) . 17_656 ?
O5 Zn1 O1 95.18(14) 15_666 . ?
O5 Zn1 O1 91.79(14) 15_666 17_656 ?
O5 Zn1 O3 86.21(15) 15_666 . ?
O2 Zn1 O1 89.26(13) 28 . ?
O2 Zn1 O1 98.26(14) 28 17_656 ?
O2 Zn1 O3 84.44(14) 28 . ?
O2 Zn1 O5 168.56(14) 28 15_666 ?
O4 Zn1 O1 169.32(13) 10_566 . ?
O4 Zn1 O1 93.75(13) 10_566 17_656 ?
O4 Zn1 O3 92.98(14) 10_566 . ?
O4 Zn1 O5 89.26(14) 10_566 15_666 ?
O4 Zn1 O2 84.66(13) 10_566 28 ?
C1 O1 Zn1 126.5(3) . . ?
C1 O1 Zn1 122.4(3) . 16_556 ?
C8 O3 Zn1 121.7(3) . . ?
H4 O3 Zn1 117(5) . . ?
H4 O3 C8 105(5) . . ?
C7 O5 Zn1 139.0(4) . 14_666 ?
C1 O2 Zn1 138.2(3) . 29_455 ?
C7 O4 Zn1 123.5(3) . 10_566 ?
O2 C1 O1 122.9(5) . . ?
C2 C1 O1 120.2(5) . . ?
C2 C1 O2 116.9(5) . . ?
O4 C7 O5 125.9(5) . . ?
C6 C7 O5 117.5(5) . . ?
C6 C7 O4 116.5(5) . . ?
C2 C8 O3 119.9(5) . . ?
C6 C8 O3 119.9(5) . . ?
C6 C8 C2 120.3(5) . . ?
C8 C2 C1 125.0(5) . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 C8 118.2(5) . . ?
C3 C4 H2 120.5(3) . . ?
C5 C4 H2 120.5(3) . . ?
C5 C4 C3 119.0(5) . . ?
C4 C3 C2 122.0(5) . . ?
H3 C3 C2 119.0(3) . . ?
H3 C3 C4 119.0(3) . . ?
C8 C6 C7 122.0(5) . . ?
C5 C6 C7 117.9(5) . . ?
C5 C6 C8 120.1(5) . . ?
C6 C5 C4 120.4(5) . . ?
H1 C5 C4 119.8(3) . . ?
H1 C5 C6 119.8(3) . . ?


_database_code_depnum_ccdc_archive 'CCDC 997670'
