# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1014152'
_audit_update_record             
;
2014-07-15 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_audit_creation_date             2008-05-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_formula_moiety         '0.5(C72 H48 Co6 Mn6 N34 Na2 O38)'
_chemical_formula_sum            'C36 H24 Co3 Mn3 N17 Na O19'
_chemical_formula_weight         1363.30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 '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 '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'
Na 0.03665 0.02467 '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'
Mn 0.34779 0.73263 '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 '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'
N 0.00653 0.00323 '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'
H 0.00000 0.00000 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3

_cell_length_a                   17.3430(7)
_cell_length_b                   17.3430(7)
_cell_length_c                   31.6652(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8248.2(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    298.15
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.6466
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4082.5777
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6778
_diffrn_reflns_theta_full        24.997639
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         3.04
_diffrn_measured_fraction_theta_full 0.997221
_diffrn_measured_fraction_theta_max 0.997221
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -37
_reflns_number_gt                2172
_reflns_number_total             3230
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.722895
_refine_diff_density_min         -1.695741
_refine_diff_density_rms         0.184087
_refine_ls_d_res_high            0.840940
_refine_ls_d_res_low             6.700301
_refine_ls_goodness_of_fit_ref   1.017447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.119331
_refine_ls_R_factor_gt           0.086468
_refine_ls_restrained_S_all      1.014395
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+86.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.267820
_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 0.67708(7) 0.78350(7) 0.37277(3) 0.0429(4) Uani 1.000000 .
Mn2 Mn 1.03294(10) 0.90054(10) 0.33763(5) 0.0642(6) Uani 1.000000 .
Na3 Na 0.333333 0.666667 0.47430(16) 0.0515(14) Uani 1.000000 S
O1 O 0.9054(4) 0.7810(4) 0.3400(2) 0.0581(16) Uani 1.000000 .
O2 O 0.8081(3) 0.8267(4) 0.35354(16) 0.0436(13) Uani 1.000000 .
O3 O 0.4582(6) 0.7389(7) 0.4393(3) 0.104(3) Uani 1.000000 .
O4 O 0.5469(4) 0.7411(4) 0.3888(2) 0.0623(17) Uani 1.000000 .
O5 O 1.000000 1.000000 0.3147(3) 0.066(3) Uani 1.000000 S
O8 O 0.9994(6) 0.9225(6) 0.4030(2) 0.054(2) Uani 0.666670 .
N1 N 0.6859(5) 0.6671(4) 0.3786(2) 0.0451(16) Uani 1.000000 .
N2 N 0.6871(6) 0.8024(6) 0.4387(2) 0.065(2) Uani 1.000000 .
N3 N 0.7105(4) 0.9152(4) 0.3576(2) 0.0424(15) Uani 1.000000 .
N4 N 0.6875(5) 0.9585(5) 0.3791(2) 0.0516(18) Uani 1.000000 .
N5 N 0.6661(6) 0.9983(6) 0.3994(3) 0.070(2) Uani 1.000000 .
N7 N 0.333333 0.666667 0.5618(3) 0.039(2) Uani 1.000000 S
O6 O 0.333333 0.666667 0.5999(3) 0.053(3) Uani 1.000000 S
C1 C 0.6235(6) 0.5872(6) 0.3924(3) 0.059(2) Uani 1.000000 .
H1 H 0.5692(6) 0.5795(6) 0.4018(3) 0.071(3) Uiso 1.000000 R
C2 C 0.6379(8) 0.5153(6) 0.3931(3) 0.069(3) Uani 1.000000 .
H2 H 0.5934(8) 0.4601(6) 0.4027(3) 0.083(4) Uiso 1.000000 R
C3 C 0.7172(7) 0.5256(7) 0.3797(3) 0.065(3) Uani 1.000000 .
H3 H 0.7278(7) 0.4781(7) 0.3804(3) 0.079(3) Uiso 1.000000 R
C4 C 0.7810(7) 0.6071(6) 0.3653(3) 0.059(2) Uani 1.000000 .
H4 H 0.8350(7) 0.6155(6) 0.3552(3) 0.070(3) Uiso 1.000000 R
C5 C 0.7640(5) 0.6765(6) 0.3659(2) 0.0446(19) Uani 1.000000 .
C6 C 0.8319(5) 0.7681(6) 0.3519(2) 0.0448(19) Uani 1.000000 .
C8 C 0.7584(10) 0.8266(9) 0.4625(3) 0.086(4) Uani 1.000000 .
H8 H 0.8122(10) 0.8414(9) 0.4496(3) 0.103(4) Uiso 1.000000 R
C9 C 0.7547(12) 0.8305(10) 0.5063(4) 0.104(5) Uani 1.000000 .
H9 H 0.8043(12) 0.8474(10) 0.5234(4) 0.124(5) Uiso 1.000000 R
C10 C 0.6697(14) 0.8067(10) 0.5230(4) 0.105(5) Uani 1.000000 .
H10 H 0.6636(14) 0.8064(10) 0.5522(4) 0.126(6) Uiso 1.000000 R
C11 C 0.5984(12) 0.7847(10) 0.4993(4) 0.103(5) Uani 1.000000 .
H11 H 0.5450(12) 0.7729(10) 0.5117(4) 0.124(6) Uiso 1.000000 R
C12 C 0.6049(9) 0.7797(7) 0.4557(3) 0.078(4) Uani 1.000000 .
C13 C 0.5304(7) 0.7516(7) 0.4254(4) 0.068(3) Uani 1.000000 .
N6 N 1.000000 1.000000 0.4168(5) 0.113(8) Uani 1.000000 S
O9 O 1.000000 1.000000 0.4576(9) 0.181(10) Uani 1.000000 S
O7 O 0.3510(15) 0.7321(8) 0.5411(4) 0.137(7) Uani 0.666670 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.096(5) .
Co1 O4 2.058(6) .
Co1 N1 2.107(7) .
Co1 N2 2.106(8) .
Co1 N3 2.177(7) 10_665
Co1 N3 2.112(7) .
Mn2 O1 2.147(6) .
Mn2 O2 2.175(6) 2_765
Mn2 O4 2.251(8) 11
Mn2 O5 2.194(4) .
Mn2 O8 2.232(8) .
Mn2 N3 2.487(7) 2_765
Na3 O3 2.185(8) 3_565
Na3 O3 2.185(8) .
Na3 O3 2.185(8) 2_665
Na3 N7 2.770(12) .
Na3 O7 2.346(13) 3_565
Na3 O7 2.346(13) .
Na3 O7 2.346(13) 2_665
O1 C6 1.239(10) .
O2 C6 1.274(10) .
O3 C13 1.239(12) .
O4 C13 1.230(12) .
O8 N6 1.409(9) .
N1 C1 1.337(11) .
N1 C5 1.343(11) .
N2 C8 1.325(15) .
N2 C12 1.383(14) .
N3 N4 1.218(10) .
N4 N5 1.133(10) .
N7 O6 1.207(14) .
N7 O7 1.211(12) 3_565
N7 O7 1.211(12) .
N7 O7 1.211(12) 2_665
C1 H1 0.9300 .
C1 C2 1.389(14) .
C2 H2 0.9300 .
C2 C3 1.363(15) .
C3 H3 0.9300 .
C3 C4 1.366(13) .
C4 H4 0.9300 .
C4 C5 1.373(13) .
C5 C6 1.496(11) .
C8 H8 0.9300 .
C8 C9 1.393(16) .
C9 H9 0.9300 .
C9 C10 1.42(2) .
C10 H10 0.9300 .
C10 C11 1.33(2) .
C11 H11 0.9300 .
C11 C12 1.392(16) .
C12 C13 1.482(17) .
N6 O9 1.29(3) .
O7 O7 1.76(2) 2_665
O7 O7 1.76(2) 3_565

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
O4 Co1 O2 177.4(3) . .
N1 Co1 O2 77.5(2) . .
N1 Co1 O4 103.2(3) . .
N2 Co1 O2 104.0(3) . .
N2 Co1 O4 78.5(3) . .
N2 Co1 N1 91.3(3) . .
N3 Co1 O2 94.3(2) 10_665 .
N3 Co1 O2 83.4(2) . .
N3 Co1 O4 83.1(3) 10_665 .
N3 Co1 O4 95.8(3) . .
N3 Co1 N1 93.8(3) 10_665 .
N3 Co1 N1 160.7(3) . .
N3 Co1 N2 161.7(3) 10_665 .
N3 Co1 N2 95.8(3) . .
O2 Mn2 O1 153.5(2) 2_765 .
O4 Mn2 O1 93.8(2) 11 .
O4 Mn2 O2 88.0(2) 11 2_765
O5 Mn2 O1 102.91(17) . .
O5 Mn2 O2 102.55(16) . 2_765
O5 Mn2 O4 102.1(3) . 11
O8 Mn2 O1 84.4(3) . .
O8 Mn2 O2 88.8(3) . 2_765
O8 Mn2 O4 168.9(3) . 11
O8 Mn2 O5 88.9(3) . .
N3 Mn2 O1 81.8(2) 2_765 .
N3 Mn2 O2 73.5(2) 2_765 2_765
N3 Mn2 O4 72.6(2) 2_765 11
N3 Mn2 O5 173.3(2) 2_765 .
N3 Mn2 O8 96.3(3) 2_765 .
O3 Na3 O3 96.6(4) 3_565 .
O3 Na3 O3 96.6(4) 3_565 2_665
O3 Na3 O3 96.6(4) . 2_665
N7 Na3 O3 120.5(3) . 3_565
N7 Na3 O3 120.5(3) . .
N7 Na3 O3 120.5(3) . 2_665
O7 Na3 O3 145.6(4) 2_665 .
O7 Na3 O3 102.6(5) 2_665 3_565
O7 Na3 O3 102.6(5) 3_565 .
O7 Na3 O3 145.6(4) 3_565 2_665
O7 Na3 O3 109.1(6) 3_565 3_565
O7 Na3 O3 109.1(6) . .
O7 Na3 O3 145.6(4) . 3_565
O7 Na3 O3 109.1(6) 2_665 2_665
O7 Na3 O3 102.6(5) . 2_665
O7 Na3 N7 25.7(3) . .
O7 Na3 N7 25.7(3) 2_665 .
O7 Na3 N7 25.7(3) 3_565 .
O7 Na3 O7 44.1(5) 3_565 2_665
O7 Na3 O7 44.1(6) 3_565 .
O7 Na3 O7 44.1(5) 2_665 .
C6 O1 Mn2 130.9(6) . .
Mn2 O2 Co1 106.9(2) 3_675 .
C6 O2 Co1 116.8(5) . .
C6 O2 Mn2 136.2(5) . 3_675
C13 O3 Na3 154.9(9) . 3_565
Mn2 O4 Co1 107.8(3) 12_545 .
C13 O4 Co1 118.3(7) . .
C13 O4 Mn2 133.3(7) . 12_545
Mn2 O5 Mn2 109.6(2) 3_675 2_765
Mn2 O5 Mn2 109.6(2) 3_675 .
Mn2 O5 Mn2 109.6(2) 2_765 .
N6 O8 Mn2 124.9(8) . .
C1 N1 Co1 127.9(7) . .
C5 N1 Co1 114.2(5) . .
C5 N1 C1 117.9(8) . .
C8 N2 Co1 127.2(8) . .
C12 N2 Co1 110.4(7) . .
C12 N2 C8 122.2(9) . .
Mn2 N3 Co1 96.4(2) 3_675 10_665
Mn2 N3 Co1 96.2(3) 3_675 .
N4 N3 Co1 116.3(5) . 10_665
N4 N3 Co1 122.8(5) . .
N4 N3 Mn2 123.7(5) . 3_675
N5 N4 N3 179.5(9) . .
O6 N7 Na3 180.0 . .
O7 N7 Na3 57.2(7) 3_565 .
O7 N7 Na3 57.2(7) . .
O7 N7 Na3 57.2(7) 2_665 .
O7 N7 O6 122.8(7) 3_565 .
O7 N7 O6 122.8(7) 2_665 .
O7 N7 O6 122.8(7) . .
O7 N7 O7 93.4(10) 3_565 .
O7 N7 O7 93.4(10) 3_565 2_665
O7 N7 O7 93.4(10) . 2_665
H1 C1 N1 119.3(6) . .
C2 C1 N1 121.4(10) . .
C2 C1 H1 119.3(6) . .
H2 C2 C1 120.0(6) . .
C3 C2 C1 120.0(9) . .
C3 C2 H2 120.0(6) . .
H3 C3 C2 120.6(6) . .
C4 C3 C2 118.8(9) . .
C4 C3 H3 120.6(6) . .
H4 C4 C3 120.5(6) . .
C5 C4 C3 119.0(9) . .
C5 C4 H4 120.5(5) . .
C4 C5 N1 122.9(8) . .
C6 C5 N1 115.2(7) . .
C6 C5 C4 121.8(8) . .
O2 C6 O1 125.7(8) . .
C5 C6 O1 118.2(8) . .
C5 C6 O2 116.1(7) . .
H8 C8 N2 119.2(6) . .
C9 C8 N2 121.7(13) . .
C9 C8 H8 119.2(9) . .
H9 C9 C8 122.5(9) . .
C10 C9 C8 115.0(14) . .
C10 C9 H9 122.5(8) . .
H10 C10 C9 118.1(8) . .
C11 C10 C9 123.8(12) . .
C11 C10 H10 118.1(8) . .
H11 C11 C10 120.5(8) . .
C12 C11 C10 119.0(15) . .
C12 C11 H11 120.5(10) . .
C11 C12 N2 118.2(14) . .
C13 C12 N2 116.5(9) . .
C13 C12 C11 125.2(12) . .
O4 C13 O3 126.7(11) . .
C12 C13 O3 117.9(11) . .
C12 C13 O4 115.4(9) . .
O8 N6 O8 110.8(6) 3_675 2_765
O8 N6 O8 110.8(6) 3_675 .
O8 N6 O8 110.8(6) 2_765 .
O9 N6 O8 108.1(7) . 3_675
O9 N6 O8 108.1(7) . 2_765
O9 N6 O8 108.1(7) . .
N7 O7 Na3 97.1(8) 3_565 3_565
O7 O7 Na3 67.9(3) 3_565 3_565
O7 O7 Na3 67.9(2) 2_665 3_565
O7 O7 N7 43.3(5) 2_665 3_565
O7 O7 N7 43.3(4) 3_565 3_565

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O8 0.1000
N6 0.1000
O9 0.2000

