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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Pingyun Feng'
_publ_contact_author_name        'Pingyun Feng  '
_publ_contact_author_email       pingyun.feng@ucr.edu

data_a
_database_code_depnum_ccdc_archive 'CCDC 869709'
#TrackingRef '- CPF-5-Final.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H36 Mn10 N24 O33'
_chemical_formula_sum            'C54 H36 Mn10 N24 O33'
_chemical_formula_weight         2098.47

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   F-43c

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

_cell_length_a                   39.6914(12)
_cell_length_b                   39.6914(12)
_cell_length_c                   39.6914(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     62530(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2736
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      20.79

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16672
_exptl_crystal_F_000'            16732.77
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17844
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         20.79
_reflns_number_total             1453
_reflns_number_gt                2287
_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.
;

_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^)+(0.0510P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         2736
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003

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
O1 O 0.94264(8) 0.87850(7) 0.42305(8) 0.0817(12) Uani 1 1 d . . .
H1 H 0.9440 0.8579 0.4216 0.123 Uiso 1 1 calc R . .
O2 O 0.91295(5) 0.79591(5) 0.22491(6) 0.0321(7) Uani 1 1 d . . .
O3 O 0.92220(5) 0.75853(5) 0.29200(6) 0.0308(7) Uani 1 1 d . . .
O4 O 0.85482(5) 0.83221(6) 0.25273(5) 0.0340(7) Uani 1 1 d . . .
O5 O 0.85601(7) 0.7500 0.2500 0.0328(10) Uani 1 2 d S . .
O6 O 0.85318(5) 0.78755(5) 0.31738(5) 0.0284(7) Uani 1 1 d . . .
N1 N 0.91276(6) 0.83446(6) 0.30536(6) 0.0200(8) Uani 1 1 d . . .
N2 N 0.89105(7) 0.85144(7) 0.32629(7) 0.0347(9) Uani 1 1 d . . .
N3 N 0.90843(6) 0.87053(6) 0.34718(6) 0.0181(7) Uiso 1 1 d . . .
N4 N 0.94183(7) 0.86562(7) 0.34009(6) 0.0337(9) Uani 1 1 d . . .
C1 C 0.94316(9) 0.84534(8) 0.31604(8) 0.0282(11) Uani 1 1 d . . .
C2 C 0.97695(9) 0.83018(10) 0.30308(9) 0.0427(11) Uiso 1 1 d . . .
C3 C 0.98221(8) 0.82358(7) 0.26947(8) 0.0280(11) Uani 1 1 d . . .
H3 H 0.9651 0.8269 0.2538 0.034 Uiso 1 1 calc R . .
C4 C 1.01157(8) 0.81257(8) 0.26017(8) 0.0257(9) Uiso 1 1 d . . .
H4 H 1.0149 0.8084 0.2374 0.031 Uiso 1 1 calc R . .
C6 C 1.03299(9) 0.81598(9) 0.31757(9) 0.0398(10) Uiso 1 1 d . . .
H6 H 1.0497 0.8129 0.3338 0.048 Uiso 1 1 calc R . .
C7 C 1.00296(8) 0.82914(8) 0.32558(9) 0.0327(9) Uiso 1 1 d . . .
H7 H 0.9997 0.8378 0.3471 0.039 Uiso 1 1 calc R . .
C8 C 1.03858(8) 0.80654(8) 0.28198(7) 0.0247(11) Uani 1 1 d . . .
C9 C 0.93077(8) 0.77175(9) 0.20893(9) 0.0311(11) Uani 1 1 d . . .
C10 C 0.83071(9) 0.84903(9) 0.25968(9) 0.0325(11) Uani 1 1 d . . .
H10 H 0.8207 0.8604 0.2418 0.039 Uiso 1 1 calc R . .
Mn1 Mn 0.886782(12) 0.792188(13) 0.271099(13) 0.02656(14) Uani 1 1 d . . .
Mn2 Mn 0.836172(11) 0.836172(11) 0.336172(11) 0.0209(2) Uani 1 3 d S . .
Mn3 Mn 0.896189(14) 0.896189(14) 0.396189(14) 0.0316(2) Uani 1 3 d S . .

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
O1 0.094(2) 0.0536(19) 0.097(2) -0.0062(17) -0.0318(19) 0.0053(18)
O2 0.0259(12) 0.0266(13) 0.0439(14) 0.0024(12) 0.0020(12) 0.0054(11)
O3 0.0304(13) 0.0249(13) 0.0370(14) -0.0051(11) 0.0085(12) 0.0106(11)
O4 0.0293(13) 0.0539(15) 0.0189(13) -0.0161(11) 0.0042(11) 0.0030(13)
O5 0.0182(17) 0.0322(19) 0.048(2) 0.0051(16) 0.000 0.000
O6 0.0258(12) 0.0356(14) 0.0237(13) -0.0009(11) 0.0041(11) 0.0057(11)
N1 0.0121(14) 0.0277(16) 0.0203(15) 0.0018(13) 0.0006(13) 0.0048(14)
N2 0.0394(17) 0.0202(16) 0.0445(18) -0.0001(14) -0.0035(16) 0.0126(15)
N4 0.0356(17) 0.0455(19) 0.0200(17) -0.0136(14) 0.0184(14) 0.0002(15)
C1 0.047(2) 0.0106(19) 0.027(2) -0.0135(16) 0.0015(19) 0.0066(17)
C3 0.038(2) 0.0176(19) 0.028(2) 0.0000(18) -0.0105(19) -0.0048(16)
C8 0.035(2) 0.022(2) 0.018(2) -0.0131(16) 0.0125(17) -0.0093(17)
C9 0.0208(19) 0.039(2) 0.034(2) 0.001(2) 0.0115(17) 0.0018(18)
C10 0.036(2) 0.040(2) 0.022(2) -0.0057(18) 0.0095(18) 0.0087(19)
Mn1 0.0246(3) 0.0273(3) 0.0278(3) 0.0001(2) 0.0013(3) 0.0021(2)
Mn2 0.0209(2) 0.0209(2) 0.0209(2) 0.0011(2) 0.0011(2) 0.0011(2)
Mn3 0.0316(2) 0.0316(2) 0.0316(2) 0.0036(3) 0.0036(3) 0.0036(3)

_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
O1 Mn3 2.243(3) . ?
O2 C9 1.350(4) . ?
O2 Mn1 2.112(2) . ?
O3 C9 1.250(4) 28_565 ?
O3 Mn1 2.109(2) . ?
O4 C10 1.199(4) . ?
O4 Mn1 2.160(2) . ?
O5 Mn1 2.2355(17) 28_565 ?
O5 Mn1 2.2355(17) . ?
O6 C10 1.237(4) 33_554 ?
O6 Mn2 2.176(2) . ?
O6 Mn1 2.278(2) . ?
N1 C1 1.350(4) . ?
N1 N2 1.374(4) . ?
N1 Mn1 2.393(2) . ?
N2 N3 1.318(3) . ?
N2 Mn2 2.295(3) . ?
N3 N4 1.369(3) . ?
N3 Mn3 2.249(2) . ?
N4 C1 1.250(4) . ?
C1 C2 1.557(5) . ?
C2 C7 1.366(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.298(4) . ?
C4 C8 1.399(4) . ?
C6 C7 1.340(5) . ?
C6 C8 1.478(5) . ?
C8 C9 1.422(4) 91_654 ?
C9 O3 1.250(4) 28_565 ?
C9 C8 1.422(4) 66_655 ?
C10 O6 1.237(4) 53_554 ?
Mn2 O6 2.176(2) 53_554 ?
Mn2 O6 2.176(2) 33_554 ?
Mn2 N2 2.295(3) 53_554 ?
Mn2 N2 2.295(3) 33_554 ?
Mn3 N3 2.249(2) 53_554 ?
Mn3 N3 2.249(2) 33_554 ?
Mn3 O1 2.243(3) 53_554 ?
Mn3 O1 2.243(3) 33_554 ?

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
C9 O2 Mn1 128.0(2) . . ?
C9 O3 Mn1 141.2(2) 28_565 . ?
C10 O4 Mn1 143.2(2) . . ?
Mn1 O5 Mn1 113.76(13) 28_565 . ?
C10 O6 Mn2 127.2(2) 33_554 . ?
C10 O6 Mn1 119.7(2) 33_554 . ?
Mn2 O6 Mn1 112.73(9) . . ?
C1 N1 N2 102.4(2) . . ?
C1 N1 Mn1 142.0(2) . . ?
N2 N1 Mn1 114.67(17) . . ?
N3 N2 N1 109.5(2) . . ?
N3 N2 Mn2 122.8(2) . . ?
N1 N2 Mn2 124.69(19) . . ?
N2 N3 N4 107.2(2) . . ?
N2 N3 Mn3 133.75(19) . . ?
N4 N3 Mn3 116.84(18) . . ?
C1 N4 N3 106.8(3) . . ?
N4 C1 N1 114.1(3) . . ?
N4 C1 C2 122.5(3) . . ?
N1 C1 C2 122.9(3) . . ?
C7 C2 C3 120.9(3) . . ?
C7 C2 C1 116.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C4 C3 C2 118.4(3) . . ?
C3 C4 C8 124.7(3) . . ?
C7 C6 C8 117.3(3) . . ?
C6 C7 C2 122.0(3) . . ?
C4 C8 C9 123.6(3) . 91_654 ?
C4 C8 C6 115.7(3) . . ?
C9 C8 C6 120.7(3) 91_654 . ?
O3 C9 O2 123.7(3) 28_565 . ?
O3 C9 C8 119.6(3) 28_565 66_655 ?
O2 C9 C8 116.6(3) . 66_655 ?
O4 C10 O6 128.4(3) . 53_554 ?
O3 Mn1 O2 93.32(8) . . ?
O3 Mn1 O4 171.92(9) . . ?
O2 Mn1 O4 86.81(8) . . ?
O3 Mn1 O5 92.13(8) . . ?
O2 Mn1 O5 89.77(7) . . ?
O4 Mn1 O5 95.94(8) . . ?
O3 Mn1 O6 91.25(8) . . ?
O2 Mn1 O6 173.54(8) . . ?
O4 Mn1 O6 89.30(8) . . ?
O5 Mn1 O6 85.50(7) . . ?
O3 Mn1 N1 86.18(8) . . ?
O2 Mn1 N1 103.43(8) . . ?
O4 Mn1 N1 85.94(8) . . ?
O5 Mn1 N1 166.76(7) . . ?
O6 Mn1 N1 81.41(8) . . ?
O6 Mn2 O6 94.44(8) 53_554 . ?
O6 Mn2 O6 94.44(8) 53_554 33_554 ?
O6 Mn2 O6 94.44(8) . 33_554 ?
O6 Mn2 N2 95.27(9) 53_554 . ?
O6 Mn2 N2 83.18(9) . . ?
O6 Mn2 N2 170.15(9) 33_554 . ?
O6 Mn2 N2 83.18(9) 53_554 53_554 ?
O6 Mn2 N2 170.15(9) . 53_554 ?
O6 Mn2 N2 95.27(9) 33_554 53_554 ?
N2 Mn2 N2 87.51(10) . 53_554 ?
O6 Mn2 N2 170.15(9) 53_554 33_554 ?
O6 Mn2 N2 95.27(8) . 33_554 ?
O6 Mn2 N2 83.18(9) 33_554 33_554 ?
N2 Mn2 N2 87.51(10) . 33_554 ?
N2 Mn2 N2 87.51(10) 53_554 33_554 ?
N3 Mn3 N3 83.85(9) 53_554 . ?
N3 Mn3 N3 83.85(9) 53_554 33_554 ?
N3 Mn3 N3 83.85(9) . 33_554 ?
N3 Mn3 O1 95.27(10) 53_554 53_554 ?
N3 Mn3 O1 89.94(9) . 53_554 ?
N3 Mn3 O1 173.78(10) 33_554 53_554 ?
N3 Mn3 O1 173.78(10) 53_554 . ?
N3 Mn3 O1 95.27(10) . . ?
N3 Mn3 O1 89.94(9) 33_554 . ?
O1 Mn3 O1 90.88(11) 53_554 . ?
N3 Mn3 O1 89.94(9) 53_554 33_554 ?
N3 Mn3 O1 173.78(10) . 33_554 ?
N3 Mn3 O1 95.27(10) 33_554 33_554 ?
O1 Mn3 O1 90.88(11) 53_554 33_554 ?
O1 Mn3 O1 90.88(11) . 33_554 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        20.79
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.059