# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_mnc2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H7 Mn2 N6 O11'
_chemical_formula_weight         701.27

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'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P-42(1)c

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

_cell_length_a                   19.1999(10)
_cell_length_b                   19.1999(10)
_cell_length_c                   25.815(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9516.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2791
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_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            69096
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.29
_reflns_number_total             11809
_reflns_number_gt                5927
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The orders such as dfix, twin and basf were used
 to refine the stucture for a better geometry configuration

The Following ALERTS were generated by PLATON checkcif

PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 12

Response: These correspond to the disorded DMF molecules coordinated to the framework.

PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C19

Response: These may due to the disorded behaviors of the atom. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_number_reflns         11809
_refine_ls_number_parameters     359
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2723
_refine_ls_wR_factor_gt          0.2219
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

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
Mn1 Mn 0.27324(5) 0.78719(5) -0.01636(4) 0.0399(3) Uani 1 1 d . . .
Mn2 Mn 0.38754(5) 0.80931(5) 0.09078(4) 0.0469(3) Uani 1 1 d . . .
O1 O 0.3568(4) 0.8276(4) 0.1697(2) 0.098(2) Uani 1 1 d . . .
O2 O 0.4846(4) 0.7749(4) 0.1265(3) 0.092(2) Uani 1 1 d . . .
O3 O 0.3434(3) 0.7076(2) 0.0909(2) 0.0609(13) Uani 1 1 d . . .
O4 O 0.3713(2) 0.7955(3) -0.0488(2) 0.0635(14) Uani 1 1 d . . .
O5 O 0.2903(3) 0.6879(2) 0.01595(18) 0.0641(14) Uani 1 1 d . . .
O6 O 0.2570(3) 0.9057(3) -0.00885(19) 0.0644(15) Uani 1 1 d . . .
O7 O 0.4424(2) 0.7919(3) 0.0185(2) 0.0658(14) Uani 1 1 d . . .
O8 O 0.2200(3) 1.2083(2) 0.08813(18) 0.0601(13) Uani 1 1 d . . .
O9 O 0.2856(3) 0.8433(2) 0.05969(16) 0.0458(11) Uani 1 1 d . . .
O10 O 0.2237(4) 1.1590(2) 0.0115(2) 0.0730(17) Uani 1 1 d . . .
O11 O 0.4169(4) 0.9186(4) 0.0899(3) 0.102(2) Uani 1 1 d . . .
C1 C 0.2649(4) 0.9005(4) 0.0388(3) 0.0501(17) Uani 1 1 d . . .
C2 C 0.2490(4) 0.9620(4) 0.0738(2) 0.0523(18) Uani 1 1 d . . .
C3 C 0.2418(4) 1.0268(3) 0.0523(3) 0.0516(18) Uani 1 1 d . . .
H3 H 0.2454 1.0326 0.0167 0.062 Uiso 1 1 calc R . .
C4 C 0.2293(4) 1.0835(3) 0.0838(2) 0.0504(17) Uani 1 1 d . . .
C5 C 0.2240(4) 1.1540(4) 0.0590(3) 0.0521(17) Uani 1 1 d . . .
C6 C 0.2224(4) 1.0745(4) 0.1362(3) 0.0567(18) Uani 1 1 d . . .
H6 H 0.2134 1.1125 0.1576 0.068 Uiso 1 1 calc R . .
C7 C 0.2290(5) 1.0085(4) 0.1573(2) 0.058(2) Uani 1 1 d . . .
C8 C 0.2444(5) 0.9523(4) 0.1259(3) 0.058(2) Uani 1 1 d . . .
H8 H 0.2515 0.9084 0.1401 0.070 Uiso 1 1 calc R . .
C9 C 0.2197(5) 0.9975(4) 0.2124(2) 0.058(2) Uani 1 1 d . . .
C10 C 0.2296(4) 1.0405(4) 0.2534(3) 0.058(2) Uani 1 1 d . . .
H10 H 0.2408 1.0876 0.2521 0.069 Uiso 1 1 calc R . .
C11 C 0.3091(4) 0.6709(4) 0.0609(3) 0.0511(17) Uani 1 1 d . . .
C12 C 0.2953(5) 0.5842(4) 0.1318(3) 0.058(2) Uani 1 1 d . . .
H12 H 0.3147 0.6165 0.1545 0.070 Uiso 1 1 calc R . .
C13 C 0.2870(4) 0.6006(3) 0.0792(2) 0.0506(17) Uani 1 1 d . . .
C14 C 0.2745(5) 0.5204(4) 0.1494(3) 0.057(2) Uani 1 1 d . . .
C15 C 0.2487(5) 0.4698(4) 0.1159(3) 0.057(2) Uani 1 1 d . . .
H15 H 0.2359 0.4262 0.1285 0.069 Uiso 1 1 calc R . .
C16 C 0.2421(4) 0.4851(3) 0.0635(3) 0.0497(17) Uani 1 1 d . . .
C17 C 0.2601(4) 0.5517(3) 0.0460(3) 0.0510(18) Uani 1 1 d . . .
H17 H 0.2538 0.5630 0.0113 0.061 Uiso 1 1 calc R . .
C18 C 0.4279(3) 0.7845(4) -0.0277(3) 0.0501(17) Uani 1 1 d . . .
C19 C 0.4135(16) 0.9671(13) 0.0656(12) 0.241(12) Uiso 1 1 d D . .
C20 C 0.3391(10) 0.8010(11) 0.2018(9) 0.163(7) Uiso 1 1 d D . .
C21 C 0.5203(9) 0.7325(9) 0.1086(6) 0.140(5) Uiso 1 1 d D . .
C22 C 0.427(2) 1.068(2) 0.0165(12) 0.329(17) Uiso 1 1 d D . .
C23 C 0.4143(13) 1.0501(13) 0.1216(9) 0.209(9) Uiso 1 1 d D . .
C24 C 0.3720(19) 0.8712(16) 0.2752(15) 0.308(16) Uiso 1 1 d D . .
C25 C 0.322(2) 0.7676(19) 0.2998(13) 0.330(17) Uiso 1 1 d D . .
C26 C 0.5837(18) 0.7290(16) 0.1925(10) 0.280(13) Uiso 1 1 d D . .
C27 C 0.6228(14) 0.6652(14) 0.1082(10) 0.247(12) Uiso 1 1 d D . .
N1 N 0.1990(6) 0.9362(4) 0.2807(3) 0.102(3) Uani 1 1 d . . .
N2 N 0.2008(6) 0.9338(4) 0.2315(3) 0.104(3) Uani 1 1 d . . .
N3 N 0.2799(5) 0.5021(4) 0.2039(2) 0.084(3) Uani 1 1 d . . .
N4 N 0.4168(10) 1.0448(11) 0.0674(8) 0.194(6) Uiso 1 1 d D . .
N5 N 0.3497(11) 0.8044(12) 0.2564(8) 0.206(7) Uiso 1 1 d D . .
N6 N 0.5850(9) 0.7181(10) 0.1359(8) 0.199(6) Uiso 1 1 d 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 O4 2.067(5) . ?
Mn1 O5 2.107(5) . ?
Mn1 O10 2.207(5) 2_465 ?
Mn1 O8 2.237(5) 2_465 ?
Mn1 O9 2.252(4) . ?
Mn1 O6 2.305(5) . ?
Mn1 C5 2.549(7) 2_465 ?
Mn2 O3 2.128(5) . ?
Mn2 O1 2.150(6) . ?
Mn2 O7 2.168(5) . ?
Mn2 O11 2.173(7) . ?
Mn2 O2 2.181(6) . ?
Mn2 O9 2.214(5) . ?
O1 C20 1.03(2) . ?
O2 C21 1.162(16) . ?
O3 C11 1.237(8) . ?
O4 C18 1.233(8) . ?
O5 C11 1.257(8) . ?
O6 C1 1.242(8) . ?
O7 C18 1.234(8) . ?
O8 C5 1.289(8) . ?
O8 Mn1 2.237(5) 4_665 ?
O9 C1 1.286(8) . ?
O10 C5 1.230(8) . ?
O10 Mn1 2.207(5) 4_665 ?
O11 C19 1.12(3) . ?
C1 C2 1.519(9) . ?
C2 C8 1.360(10) . ?
C2 C3 1.369(9) . ?
C3 C4 1.379(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(9) . ?
C4 C5 1.502(10) . ?
C5 Mn1 2.549(7) 4_665 ?
C6 C7 1.385(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(10) . ?
C7 C9 1.450(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(10) . ?
C9 N2 1.367(10) . ?
C10 N3 1.338(9) 7 ?
C10 H10 0.9300 . ?
C11 C13 1.493(9) . ?
C12 C14 1.366(10) . ?
C12 C13 1.404(9) . ?
C12 H12 0.9300 . ?
C13 C17 1.372(9) . ?
C14 C15 1.392(9) . ?
C14 N3 1.455(9) . ?
C15 C16 1.390(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(9) . ?
C16 C18 1.524(9) 4_655 ?
C17 H17 0.9300 . ?
C18 C16 1.524(9) 2_565 ?
C19 N4 1.495(17) . ?
C20 N5 1.425(16) . ?
C21 N6 1.455(15) . ?
C22 N4 1.401(18) . ?
C23 N4 1.403(16) . ?
C24 N5 1.436(18) . ?
C25 N5 1.430(18) . ?
C26 N6 1.474(17) . ?
C27 N6 1.439(17) . ?
N1 N2 1.272(9) . ?
N1 N3 1.385(10) 7 ?
N3 C10 1.338(9) 7_545 ?
N3 N1 1.385(10) 7_545 ?

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
O4 Mn1 O5 95.1(2) . . ?
O4 Mn1 O10 159.4(2) . 2_465 ?
O5 Mn1 O10 92.7(2) . 2_465 ?
O4 Mn1 O8 100.21(19) . 2_465 ?
O5 Mn1 O8 111.0(2) . 2_465 ?
O10 Mn1 O8 59.20(18) 2_465 2_465 ?
O4 Mn1 O9 102.7(2) . . ?
O5 Mn1 O9 94.10(17) . . ?
O10 Mn1 O9 95.75(19) 2_465 . ?
O8 Mn1 O9 144.13(18) 2_465 . ?
O4 Mn1 O6 94.6(2) . . ?
O5 Mn1 O6 151.80(18) . . ?
O10 Mn1 O6 87.4(2) 2_465 . ?
O8 Mn1 O6 93.18(19) 2_465 . ?
O9 Mn1 O6 57.90(17) . . ?
O4 Mn1 C5 130.6(2) . 2_465 ?
O5 Mn1 C5 103.5(2) . 2_465 ?
O10 Mn1 C5 28.86(19) 2_465 2_465 ?
O8 Mn1 C5 30.35(19) 2_465 2_465 ?
O9 Mn1 C5 120.8(2) . 2_465 ?
O6 Mn1 C5 89.9(2) . 2_465 ?
O3 Mn2 O1 92.2(3) . . ?
O3 Mn2 O7 93.1(2) . . ?
O1 Mn2 O7 166.8(3) . . ?
O3 Mn2 O11 171.5(3) . . ?
O1 Mn2 O11 85.6(3) . . ?
O7 Mn2 O11 90.8(3) . . ?
O3 Mn2 O2 93.6(3) . . ?
O1 Mn2 O2 83.3(3) . . ?
O7 Mn2 O2 84.4(2) . . ?
O11 Mn2 O2 94.3(3) . . ?
O3 Mn2 O9 85.33(19) . . ?
O1 Mn2 O9 93.0(2) . . ?
O7 Mn2 O9 99.41(18) . . ?
O11 Mn2 O9 86.6(2) . . ?
O2 Mn2 O9 176.1(2) . . ?
C20 O1 Mn2 140.5(14) . . ?
C21 O2 Mn2 123.3(10) . . ?
C11 O3 Mn2 137.2(5) . . ?
C18 O4 Mn1 127.6(5) . . ?
C11 O5 Mn1 130.0(5) . . ?
C1 O6 Mn1 89.2(4) . . ?
C18 O7 Mn2 137.7(5) . . ?
C5 O8 Mn1 88.3(4) . 4_665 ?
C1 O9 Mn2 132.6(5) . . ?
C1 O9 Mn1 90.5(4) . . ?
Mn2 O9 Mn1 105.57(19) . . ?
C5 O10 Mn1 91.2(4) . 4_665 ?
C19 O11 Mn2 142.2(17) . . ?
O6 C1 O9 121.5(6) . . ?
O6 C1 C2 120.1(6) . . ?
O9 C1 C2 118.4(6) . . ?
C8 C2 C3 121.3(7) . . ?
C8 C2 C1 119.6(7) . . ?
C3 C2 C1 119.1(6) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 120.0(6) . . ?
C6 C4 C5 121.9(6) . . ?
C3 C4 C5 118.1(6) . . ?
O10 C5 O8 121.3(6) . . ?
O10 C5 C4 119.7(6) . . ?
O8 C5 C4 119.0(6) . . ?
O10 C5 Mn1 60.0(4) . 4_665 ?
O8 C5 Mn1 61.3(3) . 4_665 ?
C4 C5 Mn1 179.0(6) . 4_665 ?
C4 C6 C7 119.6(7) . . ?
C4 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 C9 119.3(6) . . ?
C6 C7 C9 120.4(6) . . ?
C2 C8 C7 119.1(7) . . ?
C2 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 N2 107.5(6) . . ?
C10 C9 C7 131.4(7) . . ?
N2 C9 C7 121.1(6) . . ?
N3 C10 C9 106.8(6) 7 . ?
N3 C10 H10 126.6 7 . ?
C9 C10 H10 126.6 . . ?
O3 C11 O5 125.7(6) . . ?
O3 C11 C13 117.9(6) . . ?
O5 C11 C13 116.4(7) . . ?
C14 C12 C13 119.3(7) . . ?
C14 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C17 C13 C12 119.7(6) . . ?
C17 C13 C11 121.9(6) . . ?
C12 C13 C11 118.5(6) . . ?
C12 C14 C15 121.6(6) . . ?
C12 C14 N3 121.2(6) . . ?
C15 C14 N3 117.2(6) . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 C18 118.0(6) . 4_655 ?
C17 C16 C18 123.0(6) . 4_655 ?
C13 C17 C16 121.1(6) . . ?
C13 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O4 C18 O7 127.3(7) . . ?
O4 C18 C16 115.1(6) . 2_565 ?
O7 C18 C16 117.5(6) . 2_565 ?
O11 C19 N4 144(3) . . ?
O1 C20 N5 136(2) . . ?
O2 C21 N6 116.4(16) . . ?
N2 N1 N3 108.2(6) . 7 ?
N1 N2 C9 109.5(6) . . ?
C10 N3 N1 107.8(6) 7_545 7_545 ?
C10 N3 C14 130.8(7) 7_545 . ?
N1 N3 C14 121.3(6) 7_545 . ?
C22 N4 C23 157(3) . . ?
C22 N4 C19 107(3) . . ?
C23 N4 C19 96(2) . . ?
C20 N5 C25 134(3) . . ?
C20 N5 C24 115(3) . . ?
C25 N5 C24 107(3) . . ?
C27 N6 C21 108.8(19) . . ?
C27 N6 C26 127(2) . . ?
C21 N6 C26 116(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.157
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 -0.008 -0.001 0.000 1933 530 ' '
2 -0.155 0.494 0.524 1933 529 ' '
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 16 DMF and 24 H2O molecules.
per unit cell, which were determined by TGA, elemental analysis and SQUEEZE results. 
The contributions of these disordered solvents to the scattering values have been removed 
by using the PLATON SQUEEZE program. We can see from the SQUEEZE that some 1059 electrons were 
removed from the unit cell, or some 1059/8 = 132 electrons per formula unit. This total includes 21 electrons 
from the hydrogen of the terminal coordinated DMF molecules in the backbone and other electrons (111 e) from 
disordered solvent, approximately 2 DMF (80 e) and 3 H2O (30 e) in the channel. From the calculation and
related information (The CHN and TGA), the formula unit should include 2 DMF and 3 H2O.
Anal. Calcd for C33H48Mn2N8O16: C, 42.96; H, 5.24; N, 12.14 %; Found: C, 41.66; H, 5.001; N, 11.36 %.
;
_database_code_depnum_ccdc_archive 'CCDC 993507'
#######################################################################
#
#                 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_coc

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H7 Co2 N6 O11'
_chemical_formula_weight         781.31

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.213(2)
_cell_length_b                   17.607(4)
_cell_length_c                   28.123(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.60(3)
_cell_angle_gamma                90.00
_cell_volume                     5000.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   Process-auto

_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  ?
_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            45488
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11374
_reflns_number_gt                5906
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Order such as dfix was used to 
 restrict the coordinated disordered DEF molecules for a better geometry configuration.

The Following ALERTS were generated by PLATON checkcif

PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 12

Response: These corrspond to the atoms from the disordered C, N atoms on the coordinated DEF molecules.

PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C24
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C28

Response: These may due to the disorded behaviors of the two atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1085P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11374
_refine_ls_number_parameters     408
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2298
_refine_ls_wR_factor_gt          0.2022
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20943(6) 0.62384(4) 0.16944(2) 0.03622(18) Uani 1 1 d . . .
Co2 Co 0.00826(7) 0.54941(4) 0.25564(3) 0.0485(2) Uani 1 1 d . . .
O1 O 0.3308(3) 0.6544(2) 0.12275(12) 0.0460(8) Uani 1 1 d . . .
O2 O 0.4574(4) 0.6156(2) 0.18870(14) 0.0635(11) Uani 1 1 d . . .
O3 O 0.2112(4) 0.51261(19) 0.16813(14) 0.0548(9) Uani 1 1 d . . .
O4 O 0.1192(4) 0.4651(2) 0.22943(14) 0.0651(11) Uani 1 1 d . . .
O5 O 0.2235(3) 0.6999(2) 0.22154(12) 0.0509(9) Uani 1 1 d . . .
O6 O 0.1589(4) 0.6240(2) 0.27706(13) 0.0588(10) Uani 1 1 d . . .
O7 O -0.1168(7) 0.6189(4) 0.2900(3) 0.124(2) Uani 1 1 d . . .
O8 O 0.0509(7) 0.4915(3) 0.32111(19) 0.0914(16) Uani 1 1 d . . .
O9 O -0.1611(7) 0.4831(5) 0.2364(3) 0.137(3) Uani 1 1 d . . .
O10 O -0.0546(4) 0.6061(3) 0.19274(15) 0.0724(13) Uani 1 1 d . . .
O11 O 0.0339(3) 0.6469(2) 0.13057(14) 0.0598(10) Uani 1 1 d . . .
C1 C 0.1798(5) 0.4593(3) 0.19412(19) 0.0443(11) Uani 1 1 d . . .
C2 C 0.2226(5) 0.3811(3) 0.18045(17) 0.0417(11) Uani 1 1 d . . .
C3 C 0.2339(5) 0.3215(3) 0.21291(17) 0.0420(11) Uani 1 1 d . . .
H3 H 0.2089 0.3285 0.2431 0.050 Uiso 1 1 calc R . .
C4 C 0.2823(5) 0.2511(3) 0.20096(17) 0.0384(10) Uani 1 1 d . . .
C5 C 0.3173(5) 0.2398(3) 0.15513(17) 0.0451(12) Uani 1 1 d . . .
H5 H 0.3498 0.1931 0.1468 0.054 Uiso 1 1 calc R . .
C6 C 0.3030(5) 0.2989(3) 0.12244(18) 0.0466(12) Uani 1 1 d . . .
C7 C 0.2554(5) 0.3697(3) 0.13505(19) 0.0475(12) Uani 1 1 d . . .
H7 H 0.2458 0.4091 0.1128 0.057 Uiso 1 1 calc R . .
C8 C 0.2842(6) 0.3201(4) 0.03333(19) 0.0589(15) Uani 1 1 d . . .
H8 H 0.2092 0.3506 0.0286 0.071 Uiso 1 1 calc R . .
C9 C 0.3413(5) 0.3178(3) -0.05099(18) 0.0493(13) Uani 1 1 d . . .
C10 C 0.4434(5) 0.6391(3) 0.14683(18) 0.0456(12) Uani 1 1 d . . .
C11 C 0.5631(4) 0.6510(3) 0.12241(17) 0.0427(11) Uani 1 1 d . . .
C12 C 0.6902(4) 0.6373(3) 0.14691(18) 0.0431(11) Uani 1 1 d . . .
H12 H 0.7013 0.6216 0.1788 0.052 Uiso 1 1 calc R . .
C13 C 0.5476(4) 0.6731(3) 0.07408(17) 0.0440(12) Uani 1 1 d . . .
H13 H 0.4633 0.6818 0.0573 0.053 Uiso 1 1 calc R . .
C14 C 0.1982(5) 0.6864(3) 0.26313(18) 0.0424(11) Uani 1 1 d . . .
C15 C -0.0639(5) 0.6310(3) 0.1514(2) 0.0491(13) Uani 1 1 d . . .
C16 C -0.2002(4) 0.6469(3) 0.12387(18) 0.0423(11) Uani 1 1 d . . .
C17 C -0.2154(4) 0.6693(3) 0.07648(18) 0.0458(12) Uani 1 1 d . . .
H17 H -0.1412 0.6759 0.0614 0.055 Uiso 1 1 calc R . .
C18 C 0.3563(4) 0.2978(3) -0.00071(17) 0.0441(12) Uani 1 1 d . . .
C19 C -0.152(2) 0.6244(11) 0.3222(8) 0.107(6) Uiso 0.50 1 d P . .
C19' C -0.2251(15) 0.6284(8) 0.2890(6) 0.073(4) Uiso 0.50 1 d P . .
C20 C -0.1985(12) 0.4336(8) 0.2408(6) 0.167(6) Uani 1 1 d . . .
C21 C 0.1555(15) 0.4631(8) 0.3352(4) 0.148(5) Uani 1 1 d . . .
C22 C -0.4359(17) 0.6551(9) 0.3052(6) 0.182(5) Uiso 1 1 d . . .
C23 C -0.4944(18) 0.5836(11) 0.3211(7) 0.225(7) Uiso 1 1 d . . .
C24 C -0.250(3) 0.6993(14) 0.3703(8) 0.313(12) Uiso 1 1 d D . .
C25 C -0.238(3) 0.6328(16) 0.3975(10) 0.314(12) Uiso 1 1 d D . .
C26 C -0.4242(14) 0.4367(7) 0.2032(5) 0.157(5) Uiso 1 1 d D . .
C27 C -0.4318(16) 0.4385(9) 0.1481(6) 0.190(6) Uiso 1 1 d D . .
C28 C -0.313(2) 0.3132(15) 0.2343(8) 0.295(11) Uiso 1 1 d D . .
C29 C -0.3773(18) 0.3034(10) 0.2800(7) 0.218(7) Uiso 1 1 d D . .
C30 C 0.065(3) 0.3502(17) 0.3665(12) 0.324(14) Uiso 1 1 d D . .
C31 C -0.014(5) 0.383(3) 0.4018(17) 0.56(3) Uiso 1 1 d D . .
C32 C 0.323(2) 0.3622(15) 0.3694(11) 0.301(11) Uiso 1 1 d D . .
C33 C 0.303(3) 0.3381(18) 0.4167(12) 0.383(16) Uiso 1 1 d D . .
N1 N 0.3402(5) 0.2902(3) 0.07474(16) 0.0577(12) Uani 1 1 d . . .
N2 N 0.4484(7) 0.2515(5) 0.0671(2) 0.121(3) Uani 1 1 d . . .
N3 N 0.4583(7) 0.2572(5) 0.0213(2) 0.117(3) Uani 1 1 d . . .
N4 N -0.2873(10) 0.6487(5) 0.3271(4) 0.149(4) Uani 1 1 d D . .
N5 N -0.3160(8) 0.3972(5) 0.2280(4) 0.147(4) Uani 1 1 d . . .
N6 N 0.1801(17) 0.3997(9) 0.3610(6) 0.225(6) Uani 1 1 d 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
Co1 O3 1.959(4) . ?
Co1 O5 1.975(3) . ?
Co1 O11 1.996(4) . ?
Co1 O1 2.010(3) . ?
Co2 O6 2.044(4) . ?
Co2 O10 2.049(4) . ?
Co2 O4 2.070(4) . ?
Co2 O9 2.090(6) . ?
Co2 O8 2.093(5) . ?
Co2 O7 2.105(5) . ?
O1 C10 1.273(6) . ?
O2 C10 1.236(6) . ?
O3 C1 1.260(6) . ?
O4 C1 1.250(6) . ?
O5 C14 1.258(6) . ?
O6 C14 1.253(6) . ?
O7 C19 1.03(2) . ?
O7 C19' 1.115(15) . ?
O8 C21 1.192(13) . ?
O9 C20 0.967(12) . ?
O10 C15 1.234(7) . ?
O11 C15 1.262(6) . ?
C1 C2 1.511(7) . ?
C2 C7 1.382(7) . ?
C2 C3 1.385(6) . ?
C3 C4 1.393(6) . ?
C4 C5 1.402(6) . ?
C4 C14 1.516(6) 2_545 ?
C5 C6 1.382(7) . ?
C6 C7 1.403(7) . ?
C6 N1 1.456(6) . ?
C8 N1 1.327(7) . ?
C8 C18 1.350(7) . ?
C9 C17 1.394(7) 3_565 ?
C9 C13 1.398(6) 3_665 ?
C9 C18 1.443(7) . ?
C10 C11 1.503(6) . ?
C11 C12 1.397(7) . ?
C11 C13 1.400(7) . ?
C12 C16 1.385(6) 1_655 ?
C13 C9 1.398(6) 3_665 ?
C14 C4 1.516(6) 2 ?
C15 C16 1.514(7) . ?
C16 C17 1.376(7) . ?
C16 C12 1.385(6) 1_455 ?
C17 C9 1.394(7) 3_565 ?
C18 N3 1.337(7) . ?
C19 C19' 1.11(2) . ?
C19 N4 1.47(2) . ?
C19' N4 1.371(17) . ?
C20 N5 1.361(12) . ?
C21 N6 1.335(16) . ?
C22 C23 1.49(2) . ?
C22 N4 1.554(17) . ?
C24 C25 1.393(17) . ?
C24 N4 1.510(17) . ?
C26 N5 1.400(14) . ?
C26 C27 1.541(14) . ?
C28 N5 1.49(2) . ?
C28 C29 1.537(16) . ?
C30 C31 1.489(19) . ?
C30 N6 1.490(17) . ?
C32 C33 1.438(18) . ?
C32 N6 1.590(16) . ?
N1 N2 1.343(7) . ?
N2 N3 1.309(7) . ?

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 Co1 O5 133.82(16) . . ?
O3 Co1 O11 101.70(17) . . ?
O5 Co1 O11 103.19(16) . . ?
O3 Co1 O1 104.32(15) . . ?
O5 Co1 O1 108.63(15) . . ?
O11 Co1 O1 100.31(15) . . ?
O6 Co2 O10 93.81(17) . . ?
O6 Co2 O4 97.93(17) . . ?
O10 Co2 O4 99.18(17) . . ?
O6 Co2 O9 173.0(3) . . ?
O10 Co2 O9 84.7(3) . . ?
O4 Co2 O9 89.1(3) . . ?
O6 Co2 O8 90.3(2) . . ?
O10 Co2 O8 173.8(2) . . ?
O4 Co2 O8 84.88(19) . . ?
O9 Co2 O8 90.6(3) . . ?
O6 Co2 O7 88.4(2) . . ?
O10 Co2 O7 88.8(2) . . ?
O4 Co2 O7 169.4(2) . . ?
O9 Co2 O7 84.7(3) . . ?
O8 Co2 O7 86.6(2) . . ?
C10 O1 Co1 101.1(3) . . ?
C1 O3 Co1 136.9(3) . . ?
C1 O4 Co2 134.7(3) . . ?
C14 O5 Co1 124.0(3) . . ?
C14 O6 Co2 137.2(4) . . ?
C19 O7 C19' 62.1(12) . . ?
C19 O7 Co2 140.8(13) . . ?
C19' O7 Co2 138.0(10) . . ?
C21 O8 Co2 123.7(7) . . ?
C20 O9 Co2 142.9(13) . . ?
C15 O10 Co2 163.2(4) . . ?
C15 O11 Co1 114.2(4) . . ?
O4 C1 O3 126.9(5) . . ?
O4 C1 C2 118.2(4) . . ?
O3 C1 C2 115.0(4) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 119.1(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 120.8(4) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 C14 121.6(4) . 2_545 ?
C5 C4 C14 118.6(4) . 2_545 ?
C6 C5 C4 119.2(4) . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 N1 121.2(5) . . ?
C7 C6 N1 118.3(5) . . ?
C2 C7 C6 120.3(5) . . ?
N1 C8 C18 107.4(5) . . ?
C17 C9 C13 119.5(5) 3_565 3_665 ?
C17 C9 C18 119.9(4) 3_565 . ?
C13 C9 C18 120.6(5) 3_665 . ?
O2 C10 O1 123.0(4) . . ?
O2 C10 C11 119.7(5) . . ?
O1 C10 C11 117.3(4) . . ?
C12 C11 C13 119.2(4) . . ?
C12 C11 C10 120.7(4) . . ?
C13 C11 C10 120.0(4) . . ?
C16 C12 C11 120.3(4) 1_655 . ?
C9 C13 C11 120.1(4) 3_665 . ?
O6 C14 O5 125.2(5) . . ?
O6 C14 C4 117.9(4) . 2 ?
O5 C14 C4 116.9(4) . 2 ?
O10 C15 O11 124.2(5) . . ?
O10 C15 C16 118.9(4) . . ?
O11 C15 C16 116.9(5) . . ?
C17 C16 C12 120.4(4) . 1_455 ?
C17 C16 C15 120.6(4) . . ?
C12 C16 C15 118.9(5) 1_455 . ?
C16 C17 C9 120.4(4) . 3_565 ?
N3 C18 C8 107.2(5) . . ?
N3 C18 C9 123.1(4) . . ?
C8 C18 C9 129.4(5) . . ?
O7 C19 C19' 62.9(15) . . ?
O7 C19 N4 124.5(19) . . ?
C19' C19 N4 62.3(14) . . ?
C19 C19' O7 55.0(13) . . ?
C19 C19' N4 72.1(16) . . ?
O7 C19' N4 126.4(14) . . ?
O9 C20 N5 137.8(18) . . ?
O8 C21 N6 128.2(15) . . ?
C23 C22 N4 103.4(13) . . ?
C25 C24 N4 86.4(18) . . ?
N5 C26 C27 115.4(13) . . ?
N5 C28 C29 102.0(17) . . ?
C31 C30 N6 111(3) . . ?
C33 C32 N6 90(2) . . ?
C8 N1 N2 108.5(5) . . ?
C8 N1 C6 129.1(4) . . ?
N2 N1 C6 122.4(5) . . ?
N3 N2 N1 107.8(5) . . ?
N2 N3 C18 109.1(5) . . ?
C19' N4 C19 45.6(10) . . ?
C19' N4 C24 133.8(15) . . ?
C19 N4 C24 96.8(15) . . ?
C19' N4 C22 104.4(12) . . ?
C19 N4 C22 149.2(13) . . ?
C24 N4 C22 112.9(13) . . ?
C20 N5 C26 119.7(11) . . ?
C20 N5 C28 115.9(13) . . ?
C26 N5 C28 123.5(12) . . ?
C21 N6 C30 117.2(18) . . ?
C21 N6 C32 121.5(19) . . ?
C30 N6 C32 117.7(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.095
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 -0.009 0.000 0.000 953 123 ' '
2 0.091 0.507 0.500 953 123 ' '
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 2 DEF molecules,
per unit cell, which were determined by TGA, elemental analysis and SQUEEZE results. 
The contributions of these disordered solvents to the scattering values have been removed 
by using the PLATON SQUEEZE program. We can see from the SQUEEZE that some 246 electrons were 
removed from the unit cell, or some 246/4 = 61.5 electrons per formula unit. This total includes 33 electrons 
from the hydrogen of the terminal coordinated DEF molecules in the backbone and other electrons (28.5 e) from 
disordered solvent, approximately 0.5 DEF (23 e) in the channel. From the calculation and
related information (The CHN and TGA), the formula unit should include 2 DEF.
Anal. Calcd for C35.5H45.5Co2N6.5O11.5: C, 49.28; H, 5.30; N, 10.52 %. Found: C, 48.60; H, 5.759; N, 10.33 %. 
;
_database_code_depnum_ccdc_archive 'CCDC 993508'
#######################################################################
#
#                 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_r3c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Mn2 N4 O11'
_chemical_formula_weight         772.52

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           Hexagonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   38.9881(10)
_cell_length_b                   38.9881(10)
_cell_length_c                   22.2962(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     29351.2(18)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7164
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_process_details   Process-auto

_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            71268
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         28.30
_reflns_number_total             16106
_reflns_number_gt                8099
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The order dfix was used to restrict
 DMF for a better geometry,

The Following ALERT was generated by PLATON checkcif
 
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 13

Response: These correspond to the disorded DMF molecules coordinated to the framework.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_number_reflns         16106
_refine_ls_number_parameters     396
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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
Mn1 Mn 0.663919(12) 0.738238(10) 0.09236(2) 0.05353(11) Uani 1 1 d . A .
Mn2 Mn 0.580007(10) 0.655634(10) 0.033783(18) 0.04768(10) Uani 1 1 d . . .
O1 O 0.52529(6) 0.60539(5) -0.00238(10) 0.0782(6) Uani 1 1 d . . .
O2 O 0.52409(6) 0.62652(6) 0.08970(9) 0.0827(6) Uani 1 1 d . . .
O3 O 0.59691(5) 0.61366(5) 0.08144(8) 0.0680(5) Uani 1 1 d . . .
O4 O 0.62497(5) 0.67512(5) 0.11227(7) 0.0579(5) Uani 1 1 d . . .
O5 O 0.61949(5) 0.66551(5) -0.03724(8) 0.0614(5) Uani 1 1 d . . .
O6 O 0.66455(5) 0.72295(6) 0.00122(9) 0.0789(6) Uani 1 1 d . . .
O7 O 0.57184(6) 0.70428(7) 0.01038(11) 0.0921(7) Uani 1 1 d . . .
O8 O 0.61268(7) 0.74257(7) 0.08365(10) 0.0869(7) Uani 1 1 d . . .
O9 O 0.69746(7) 0.80073(6) 0.06671(11) 0.1141(8) Uani 1 1 d . . .
O10 O 0.71876(6) 0.73930(7) 0.10402(11) 0.1013(7) Uani 1 1 d . . .
O11 O 0.66609(7) 0.75200(7) 0.18628(10) 0.1045(8) Uani 1 1 d . . .
C1 C 0.58846(10) 0.73516(10) 0.04267(18) 0.0763(10) Uani 1 1 d . . .
C2 C 0.57754(8) 0.76614(9) 0.02633(15) 0.0680(8) Uani 1 1 d . . .
C3 C 0.55582(9) 0.76316(9) -0.02636(15) 0.0833(10) Uani 1 1 d . . .
H3 H 0.5478 0.7419 -0.0525 0.100 Uiso 1 1 calc R . .
C4 C 0.54700(9) 0.79271(9) -0.03766(15) 0.0853(10) Uani 1 1 d . . .
H4 H 0.5329 0.7911 -0.0722 0.102 Uiso 1 1 calc R . .
C5 C 0.55818(7) 0.82428(7) -0.00015(13) 0.0532(7) Uani 1 1 d . . .
C6 C 0.57927(8) 0.82658(8) 0.04937(14) 0.0756(9) Uani 1 1 d . . .
H6 H 0.5870 0.8479 0.0752 0.091 Uiso 1 1 calc R . .
C7 C 0.58984(8) 0.79837(9) 0.06319(14) 0.0751(9) Uani 1 1 d . . .
H7 H 0.6051 0.8013 0.0970 0.090 Uiso 1 1 calc R . .
C8 C 0.54660(7) 0.85563(7) -0.01351(14) 0.0639(8) Uani 1 1 d . . .
H8A H 0.5605 0.8698 -0.0494 0.077 Uiso 1 1 calc R . .
H8B H 0.5185 0.8422 -0.0223 0.077 Uiso 1 1 calc R . .
C9 C 0.52654(8) 0.87268(8) 0.07963(15) 0.0748(9) Uani 1 1 d . . .
H9A H 0.5406 0.8855 0.1161 0.090 Uiso 1 1 calc R . .
H9B H 0.5148 0.8444 0.0857 0.090 Uiso 1 1 calc R . .
C10 C 0.49390(8) 0.88152(8) 0.07191(16) 0.0672(8) Uani 1 1 d . . .
C11 C 0.46625(11) 0.87314(10) 0.11464(15) 0.1017(12) Uani 1 1 d . . .
H11 H 0.4681 0.8623 0.1508 0.122 Uiso 1 1 calc R . .
C12 C 0.43518(10) 0.88041(11) 0.10578(19) 0.1085(13) Uani 1 1 d . . .
H12 H 0.4163 0.8735 0.1358 0.130 Uiso 1 1 calc R . .
C13 C 0.43157(9) 0.89675(9) 0.05611(16) 0.0725(9) Uani 1 1 d . . .
C14 C 0.45882(9) 0.90663(9) 0.01050(16) 0.0847(10) Uani 1 1 d . . .
H14 H 0.4568 0.9182 -0.0249 0.102 Uiso 1 1 calc R . .
C15 C 0.48938(9) 0.89857(9) 0.01967(16) 0.0907(10) Uani 1 1 d . . .
H15 H 0.5079 0.9049 -0.0108 0.109 Uiso 1 1 calc R . .
C16 C 0.59075(7) 0.92076(7) 0.03437(14) 0.0502(6) Uani 1 1 d . . .
C17 C 0.59672(7) 0.94909(8) 0.07733(12) 0.0511(7) Uani 1 1 d . . .
H17 H 0.5767 0.9437 0.1049 0.061 Uiso 1 1 calc R . .
C18 C 0.63122(8) 0.98473(8) 0.08010(11) 0.0500(7) Uani 1 1 d . . .
C19 C 0.66093(7) 0.99328(7) 0.03736(12) 0.0509(6) Uani 1 1 d . . .
H19 H 0.6842 1.0177 0.0375 0.061 Uiso 1 1 calc R . .
C20 C 0.65511(7) 0.96520(8) -0.00445(11) 0.0462(6) Uani 1 1 d . . .
C21 C 0.62103(7) 0.92933(7) -0.00570(12) 0.0529(7) Uani 1 1 d . . .
H21 H 0.6182 0.9105 -0.0338 0.064 Uiso 1 1 calc R . .
C22 C 0.50777(9) 0.60240(9) 0.04851(17) 0.0691(8) Uani 1 1 d . . .
C23 C 0.62039(7) 0.64041(8) 0.11588(12) 0.0497(7) Uani 1 1 d . . .
C24 C 0.65286(9) 0.69641(9) -0.03722(13) 0.0558(7) Uani 1 1 d . . .
C25 C 0.66552(17) 0.75709(18) 0.2421(3) 0.105(3) Uiso 0.630(10) 1 d P A 1
C25' C 0.6541(3) 0.7754(3) 0.2043(5) 0.086(5) Uiso 0.370(10) 1 d P A 2
C26 C 0.69455(15) 0.82837(16) 0.0540(3) 0.1617(19) Uiso 1 1 d . . .
C27 C 0.73807(15) 0.74309(13) 0.1468(2) 0.1380(16) Uiso 1 1 d . . .
C28 C 0.67503(13) 0.81033(13) -0.0503(2) 0.1458(15) Uiso 1 1 d . . .
C29 C 0.67797(15) 0.86951(16) -0.0143(2) 0.185(2) Uiso 1 1 d . . .
C30 C 0.7963(3) 0.7611(3) 0.0793(6) 0.411(6) Uiso 1 1 d D . .
C31 C 0.7960(2) 0.7478(2) 0.1936(4) 0.295(4) Uiso 1 1 d . . .
C32 C 0.6434(3) 0.7567(3) 0.3188(5) 0.348(5) Uiso 1 1 d . . .
C33 C 0.6399(3) 0.8042(3) 0.2795(5) 0.388(5) Uiso 1 1 d . . .
N1 N 0.55461(6) 0.88388(6) 0.03299(11) 0.0582(6) Uani 1 1 d . . .
N2 N 0.77441(17) 0.74535(14) 0.1366(3) 0.2103(19) Uiso 1 1 d D . .
N3 N 0.68465(8) 0.83777(9) 0.00176(16) 0.1159(10) Uiso 1 1 d . . .
N4 N 0.64756(8) 0.77773(9) 0.25870(16) 0.1066(9) Uiso 1 1 d . A .


_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 O8 2.096(2) . ?
Mn1 O6 2.121(2) . ?
Mn1 O10 2.134(2) . ?
Mn1 O11 2.153(2) . ?
Mn1 O9 2.188(2) . ?
Mn1 O4 2.1960(18) . ?
Mn2 O5 2.1053(18) . ?
Mn2 O7 2.139(2) . ?
Mn2 O1 2.2045(18) . ?
Mn2 O2 2.2630(19) . ?
Mn2 O3 2.3066(17) . ?
Mn2 O4 2.3196(16) . ?
Mn2 C22 2.550(3) . ?
O1 C22 1.299(3) . ?
O2 C22 1.239(3) . ?
O3 C23 1.249(3) . ?
O4 C23 1.276(3) . ?
O5 C24 1.256(3) . ?
O6 C24 1.242(3) . ?
O7 C1 1.268(4) . ?
O8 C1 1.240(4) . ?
O9 C26 1.173(5) . ?
O10 C27 1.178(5) . ?
O11 C25 1.262(7) . ?
O11 C25' 1.280(10) . ?
C1 C2 1.512(4) . ?
C2 C7 1.372(4) . ?
C2 C3 1.418(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.367(3) . ?
C5 C6 1.352(3) . ?
C5 C8 1.529(3) . ?
C6 C7 1.388(3) . ?
C8 N1 1.429(3) . ?
C9 N1 1.411(3) . ?
C9 C10 1.485(4) . ?
C10 C11 1.351(4) . ?
C10 C15 1.395(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.320(4) . ?
C13 C14 1.379(4) . ?
C13 C22 1.530(4) 2_665 ?
C14 C15 1.391(4) . ?
C16 C21 1.382(3) . ?
C16 C17 1.391(3) . ?
C16 N1 1.424(3) . ?
C17 C18 1.369(3) . ?
C18 C19 1.405(3) . ?
C18 C24 1.514(3) 16_664 ?
C19 C20 1.368(3) . ?
C20 C21 1.365(3) . ?
C20 C23 1.511(3) 11_554 ?
C22 C13 1.530(4) 3_565 ?
C23 C20 1.511(3) 17_544 ?
C24 C18 1.514(3) 10_664 ?
C25 N4 1.356(6) . ?
C25 C32 1.912(12) . ?
C25' N4 1.253(10) . ?
C26 N3 1.335(5) . ?
C27 N2 1.393(5) . ?
C28 N3 1.493(4) . ?
C29 N3 1.432(5) . ?
C30 N2 1.488(10) . ?
C31 N2 1.501(8) . ?
C32 N4 1.537(10) . ?
C33 N4 1.294(10) . ?

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
O8 Mn1 O6 94.55(8) . . ?
O8 Mn1 O10 174.76(9) . . ?
O6 Mn1 O10 88.27(9) . . ?
O8 Mn1 O11 89.45(10) . . ?
O6 Mn1 O11 175.77(10) . . ?
O10 Mn1 O11 87.85(10) . . ?
O8 Mn1 O9 87.07(9) . . ?
O6 Mn1 O9 88.74(8) . . ?
O10 Mn1 O9 88.57(9) . . ?
O11 Mn1 O9 92.84(9) . . ?
O8 Mn1 O4 87.49(8) . . ?
O6 Mn1 O4 88.71(7) . . ?
O10 Mn1 O4 97.00(7) . . ?
O11 Mn1 O4 90.10(8) . . ?
O9 Mn1 O4 173.79(8) . . ?
O5 Mn2 O7 94.22(8) . . ?
O5 Mn2 O1 100.46(8) . . ?
O7 Mn2 O1 101.06(8) . . ?
O5 Mn2 O2 159.89(8) . . ?
O7 Mn2 O2 92.63(8) . . ?
O1 Mn2 O2 59.62(8) . . ?
O5 Mn2 O3 91.96(7) . . ?
O7 Mn2 O3 164.49(9) . . ?
O1 Mn2 O3 91.77(7) . . ?
O2 Mn2 O3 86.32(7) . . ?
O5 Mn2 O4 98.27(6) . . ?
O7 Mn2 O4 108.47(8) . . ?
O1 Mn2 O4 143.52(7) . . ?
O2 Mn2 O4 97.44(7) . . ?
O3 Mn2 O4 56.47(6) . . ?
O5 Mn2 C22 130.90(10) . . ?
O7 Mn2 C22 99.18(8) . . ?
O1 Mn2 C22 30.63(8) . . ?
O2 Mn2 C22 29.05(8) . . ?
O3 Mn2 C22 87.39(8) . . ?
O4 Mn2 C22 121.04(9) . . ?
C22 O1 Mn2 89.54(18) . . ?
C22 O2 Mn2 88.44(19) . . ?
C23 O3 Mn2 92.34(15) . . ?
C23 O4 Mn1 148.54(15) . . ?
C23 O4 Mn2 91.04(15) . . ?
Mn1 O4 Mn2 101.56(7) . . ?
C24 O5 Mn2 119.17(18) . . ?
C24 O6 Mn1 147.61(19) . . ?
C1 O7 Mn2 118.2(2) . . ?
C1 O8 Mn1 134.0(2) . . ?
C26 O9 Mn1 143.9(3) . . ?
C27 O10 Mn1 132.3(3) . . ?
C25 O11 C25' 62.4(5) . . ?
C25 O11 Mn1 175.3(3) . . ?
C25' O11 Mn1 120.0(5) . . ?
O8 C1 O7 127.4(3) . . ?
O8 C1 C2 118.5(3) . . ?
O7 C1 C2 114.1(3) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 121.9(3) . . ?
C4 C3 C2 118.1(3) . . ?
C5 C4 C3 122.7(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C8 121.2(3) . . ?
C4 C5 C8 120.8(2) . . ?
C5 C6 C7 122.7(3) . . ?
C2 C7 C6 119.1(3) . . ?
N1 C8 C5 115.9(2) . . ?
N1 C9 C10 117.7(3) . . ?
C11 C10 C15 115.4(3) . . ?
C11 C10 C9 122.3(3) . . ?
C15 C10 C9 122.3(3) . . ?
C10 C11 C12 121.5(3) . . ?
C13 C12 C11 122.2(3) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 C22 120.8(3) . 2_665 ?
C14 C13 C22 119.2(3) . 2_665 ?
C13 C14 C15 117.1(3) . . ?
C14 C15 C10 123.8(3) . . ?
C21 C16 C17 118.0(2) . . ?
C21 C16 N1 121.6(3) . . ?
C17 C16 N1 120.3(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 C24 119.6(3) . 16_664 ?
C19 C18 C24 121.3(2) . 16_664 ?
C20 C19 C18 119.0(2) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 C23 118.7(2) . 11_554 ?
C19 C20 C23 119.9(2) . 11_554 ?
C20 C21 C16 120.7(3) . . ?
O2 C22 O1 122.1(3) . . ?
O2 C22 C13 119.9(3) . 3_565 ?
O1 C22 C13 118.0(3) . 3_565 ?
O2 C22 Mn2 62.51(16) . . ?
O1 C22 Mn2 59.82(15) . . ?
C13 C22 Mn2 176.2(2) 3_565 . ?
O3 C23 O4 120.2(2) . . ?
O3 C23 C20 120.3(2) . 17_544 ?
O4 C23 C20 119.6(2) . 17_544 ?
O6 C24 O5 124.9(3) . . ?
O6 C24 C18 116.3(3) . 10_664 ?
O5 C24 C18 118.8(3) . 10_664 ?
O11 C25 N4 114.7(5) . . ?
O11 C25 C32 157.6(6) . . ?
N4 C25 C32 52.8(4) . . ?
N4 C25' O11 121.0(9) . . ?
O9 C26 N3 129.5(5) . . ?
O10 C27 N2 116.2(5) . . ?
N4 C32 C25 44.7(4) . . ?
C9 N1 C16 121.3(2) . . ?
C9 N1 C8 117.4(2) . . ?
C16 N1 C8 121.2(2) . . ?
C27 N2 C30 121.5(7) . . ?
C27 N2 C31 112.6(6) . . ?
C30 N2 C31 120.9(7) . . ?
C26 N3 C29 131.1(4) . . ?
C26 N3 C28 119.0(4) . . ?
C29 N3 C28 109.6(4) . . ?
C25' N4 C33 122.8(8) . . ?
C25' N4 C25 60.5(5) . . ?
C33 N4 C25 164.6(6) . . ?
C25' N4 C32 141.0(7) . . ?
C33 N4 C32 96.2(6) . . ?
C25 N4 C32 82.5(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.032
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 0.000 0.000 -0.044 5267 1915 ' '
2 0.333 0.667 0.327 5267 1915 ' '
3 0.667 0.333 0.962 5271 1915 ' '
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 36 DMF molecules.
per unit cell, which were determined by TGA, elemental analysis and SQUEEZE results. 
The contributions of these disordered solvents to the scattering values have been removed 
by using the PLATON SQUEEZE program. We can see from the SQUEEZE that some 5745 electrons were 
removed from the unit cell, or some 5745/18 = 319 electrons per formula unit. This total includes 21 electrons 
from the hydrogen of the terminal coordinated DMF molecules in the backbone and other electrons (298 e) from 
disordered solvent, approximately 7.5 DMF (300 e) in the channel. From the calculation and
related information (The CHN and TGA), the formula unit should include 7.5 DMF.
Anal. Calcd for C111H153Mn4N23O37: C, 50.86; H, 5.88; N, 12.29 %; found: C, 48.28; H, 5.75; N, 9.63 %.
;
_database_code_depnum_ccdc_archive 'CCDC 993509'
#######################################################################
#
#                 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_p4321

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.50 H In0.50 N0 O4.50'
_chemical_formula_weight         232.50

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.0570(3)
_cell_length_b                   18.0570(3)
_cell_length_c                   13.4495(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4385.28(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bolck
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Process-auto

_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            32419
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.29
_reflns_number_total             5452
_reflns_number_gt                4674
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         5452
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
C9A C 0.1442(3) 0.1629(3) 0.5249(3) 0.0618(17) Uiso 0.468(9) 1 d P A 1
C9B C 0.1458(4) 0.1149(5) 0.5424(6) 0.121(3) Uiso 0.468(9) 1 d P A 1
O9A O 0.1442(3) 0.1629(3) 0.5249(3) 0.0618(17) Uiso 0.032(9) 1 d P A 2
O9B O 0.1458(4) 0.1149(5) 0.5424(6) 0.121(3) Uiso 0.032(9) 1 d P A 2
In1 In 0.284002(7) 0.284002(7) 1.0000 0.04037(6) Uani 1 2 d S . .
O2 O 0.25527(8) 0.23307(8) 0.85267(10) 0.0579(4) Uani 1 1 d . . .
C1 C 0.42949(11) 0.27969(13) 1.01985(16) 0.0537(5) Uani 1 1 d . . .
O4 O 0.38760(8) 0.30452(9) 1.08747(12) 0.0662(5) Uani 1 1 d . . .
C2 C 0.18675(13) 0.24656(13) 0.86290(16) 0.0522(5) Uani 1 1 d . . .
C3 C 0.13528(11) 0.22584(15) 0.78173(15) 0.0617(6) Uani 1 1 d . . .
C4 C 0.05928(11) 0.23503(12) 0.79313(15) 0.0551(6) Uani 1 1 d . A .
H4 H 0.0404 0.2546 0.8518 0.066 Uiso 1 1 calc R . .
O1 O 0.16414(7) 0.27841(10) 0.93897(10) 0.0601(4) Uani 1 1 d . . .
O3 O 0.40231(8) 0.25160(8) 0.94395(12) 0.0587(4) Uani 1 1 d . . .
C5A C 0.1634(5) 0.2192(4) 0.6841(6) 0.071(2) Uani 0.50 1 d P A .
C5B C 0.1635(4) 0.1793(4) 0.7032(7) 0.071(2) Uani 0.50 1 d P A .
C6A C 0.1174(7) 0.2009(5) 0.6065(9) 0.091(3) Uani 0.50 1 d P . .
C6B C 0.1139(7) 0.1575(5) 0.6289(9) 0.091(3) Uani 0.50 1 d P A .
C8A C 0.0403(7) 0.2021(6) 0.6174(8) 0.065(2) Uani 0.50 1 d P A .
C8B C 0.0373(7) 0.1721(6) 0.6390(8) 0.065(2) Uani 0.50 1 d P A .
C7 C 0.01188(11) 0.21490(16) 0.71686(16) 0.0660(6) Uani 1 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
C9A C9A 0.822(8) 7_556 ?
C9A C9B 0.899(8) . ?
C9A C9B 1.092(8) 7_556 ?
C9A C6A 1.383(12) . ?
C9A C6B 1.506(12) . ?
C9B C9A 1.092(8) 7_556 ?
C9B C9B 1.386(15) 7_556 ?
C9B C6B 1.509(13) . ?
C9B C6A 1.849(13) . ?
In1 O4 2.2407(15) 7_557 ?
In1 O4 2.2407(15) . ?
In1 O2 2.2453(13) 7_557 ?
In1 O2 2.2453(13) . ?
In1 O1 2.3169(13) 7_557 ?
In1 O1 2.3169(13) . ?
In1 O3 2.3396(15) 7_557 ?
In1 O3 2.3396(15) . ?
In1 C2 2.634(2) 7_557 ?
In1 C2 2.634(2) . ?
In1 C1 2.6417(19) 7_557 ?
In1 C1 2.6418(19) . ?
O2 C2 1.268(2) . ?
C1 O3 1.241(2) . ?
C1 O4 1.265(2) . ?
C1 C7 1.502(3) 6_556 ?
C2 O1 1.243(2) . ?
C2 C3 1.482(3) . ?
C3 C4 1.391(3) . ?
C3 C5A 1.412(9) . ?
C3 C5B 1.442(9) . ?
C4 C7 1.385(3) . ?
C5A C5B 0.764(10) . ?
C5A C6A 1.373(15) . ?
C5A C6B 1.610(13) . ?
C5B C6B 1.400(15) . ?
C5B C6A 1.593(15) . ?
C6A C6B 0.843(14) . ?
C6A C8A 1.401(18) . ?
C6A C8B 1.599(15) . ?
C6B C8B 1.415(18) . ?
C6B C8A 1.562(18) . ?
C8A C8B 0.619(13) . ?
C8A C7 1.451(12) . ?
C8B C7 1.380(14) . ?
C7 C1 1.502(3) 6_456 ?

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
C9A C9A C9B 78.7(7) 7_556 . ?
C9A C9A C9B 53.8(5) 7_556 7_556 ?
C9B C9A C9B 87.6(9) . 7_556 ?
C9A C9A C6A 173.9(5) 7_556 . ?
C9B C9A C6A 106.4(8) . . ?
C9B C9A C6A 129.0(9) 7_556 . ?
C9A C9A C6B 151.5(8) 7_556 . ?
C9B C9A C6B 72.8(7) . . ?
C9B C9A C6B 125.1(7) 7_556 . ?
C6A C9A C6B 33.6(5) . . ?
C9A C9B C9A 47.5(6) . 7_556 ?
C9A C9B C9B 52.0(6) . 7_556 ?
C9A C9B C9B 40.4(4) 7_556 7_556 ?
C9A C9B C6B 72.5(7) . . ?
C9A C9B C6B 120.0(8) 7_556 . ?
C9B C9B C6B 106.0(9) 7_556 . ?
C9A C9B C6A 45.8(6) . . ?
C9A C9B C6A 93.3(7) 7_556 . ?
C9B C9B C6A 86.2(8) 7_556 . ?
C6B C9B C6A 26.7(6) . . ?
O4 In1 O4 89.98(9) 7_557 . ?
O4 In1 O2 136.39(5) 7_557 7_557 ?
O4 In1 O2 85.23(6) . 7_557 ?
O4 In1 O2 85.23(6) 7_557 . ?
O4 In1 O2 136.38(5) . . ?
O2 In1 O2 126.13(8) 7_557 . ?
O4 In1 O1 166.68(5) 7_557 7_557 ?
O4 In1 O1 90.28(6) . 7_557 ?
O2 In1 O1 56.88(5) 7_557 7_557 ?
O2 In1 O1 85.41(5) . 7_557 ?
O4 In1 O1 90.28(6) 7_557 . ?
O4 In1 O1 166.68(5) . . ?
O2 In1 O1 85.41(5) 7_557 . ?
O2 In1 O1 56.88(5) . . ?
O1 In1 O1 92.52(9) 7_557 . ?
O4 In1 O3 56.51(5) 7_557 7_557 ?
O4 In1 O3 83.61(6) . 7_557 ?
O2 In1 O3 79.88(5) 7_557 7_557 ?
O2 In1 O3 126.91(5) . 7_557 ?
O1 In1 O3 136.71(5) 7_557 7_557 ?
O1 In1 O3 85.43(5) . 7_557 ?
O4 In1 O3 83.60(6) 7_557 . ?
O4 In1 O3 56.51(5) . . ?
O2 In1 O3 126.91(5) 7_557 . ?
O2 In1 O3 79.88(5) . . ?
O1 In1 O3 85.44(5) 7_557 . ?
O1 In1 O3 136.71(5) . . ?
O3 In1 O3 124.09(7) 7_557 . ?
O4 In1 C2 165.10(6) 7_557 7_557 ?
O4 In1 C2 87.54(7) . 7_557 ?
O2 In1 C2 28.74(5) 7_557 7_557 ?
O2 In1 C2 106.58(7) . 7_557 ?
O1 In1 C2 28.14(6) 7_557 7_557 ?
O1 In1 C2 88.81(6) . 7_557 ?
O3 In1 C2 108.60(6) 7_557 7_557 ?
O3 In1 C2 107.05(6) . 7_557 ?
O4 In1 C2 87.53(7) 7_557 . ?
O4 In1 C2 165.10(6) . . ?
O2 In1 C2 106.58(7) 7_557 . ?
O2 In1 C2 28.74(5) . . ?
O1 In1 C2 88.80(6) 7_557 . ?
O1 In1 C2 28.14(6) . . ?
O3 In1 C2 107.04(6) 7_557 . ?
O3 In1 C2 108.60(6) . . ?
C2 In1 C2 98.50(10) 7_557 . ?
O4 In1 C1 28.55(6) 7_557 7_557 ?
O4 In1 C1 85.02(7) . 7_557 ?
O2 In1 C1 107.87(6) 7_557 7_557 ?
O2 In1 C1 108.14(6) . 7_557 ?
O1 In1 C1 164.46(5) 7_557 7_557 ?
O1 In1 C1 88.86(7) . 7_557 ?
O3 In1 C1 28.02(5) 7_557 7_557 ?
O3 In1 C1 104.06(6) . 7_557 ?
C2 In1 C1 136.55(7) 7_557 7_557 ?
C2 In1 C1 99.48(7) . 7_557 ?
O4 In1 C1 85.02(7) 7_557 . ?
O4 In1 C1 28.55(6) . . ?
O2 In1 C1 108.14(6) 7_557 . ?
O2 In1 C1 107.87(6) . . ?
O1 In1 C1 88.86(7) 7_557 . ?
O1 In1 C1 164.46(5) . . ?
O3 In1 C1 104.07(6) 7_557 . ?
O3 In1 C1 28.02(5) . . ?
C2 In1 C1 99.49(7) 7_557 . ?
C2 In1 C1 136.55(7) . . ?
C1 In1 C1 93.95(10) 7_557 . ?
C2 O2 In1 92.92(12) . . ?
O3 C1 O4 119.98(19) . . ?
O3 C1 C7 121.08(19) . 6_556 ?
O4 C1 C7 118.94(19) . 6_556 ?
O3 C1 In1 62.33(11) . . ?
O4 C1 In1 57.83(10) . . ?
C7 C1 In1 174.49(18) 6_556 . ?
C1 O4 In1 93.62(12) . . ?
O1 C2 O2 119.92(19) . . ?
O1 C2 C3 121.2(2) . . ?
O2 C2 C3 118.90(19) . . ?
O1 C2 In1 61.58(11) . . ?
O2 C2 In1 58.34(10) . . ?
C3 C2 In1 176.90(16) . . ?
C4 C3 C5A 117.8(4) . . ?
C4 C3 C5B 120.0(4) . . ?
C5A C3 C5B 31.0(4) . . ?
C4 C3 C2 120.50(19) . . ?
C5A C3 C2 118.7(4) . . ?
C5B C3 C2 117.7(4) . . ?
C7 C4 C3 119.80(19) . . ?
C2 O1 In1 90.28(13) . . ?
C1 O3 In1 89.65(12) . . ?
C5B C5A C6A 91.8(13) . . ?
C5B C5A C3 76.6(12) . . ?
C6A C5A C3 120.7(7) . . ?
C5B C5A C6B 60.4(12) . . ?
C6A C5A C6B 31.6(6) . . ?
C3 C5A C6B 106.8(6) . . ?
C5A C5B C6B 91.3(14) . . ?
C5A C5B C3 72.3(13) . . ?
C6B C5B C3 117.4(7) . . ?
C5A C5B C6A 59.5(12) . . ?
C6B C5B C6A 31.9(5) . . ?
C3 C5B C6A 105.7(6) . . ?
C6B C6A C5A 89.9(18) . . ?
C6B C6A C9A 81.3(14) . . ?
C5A C6A C9A 120.8(10) . . ?
C6B C6A C8A 84.4(16) . . ?
C5A C6A C8A 121.2(10) . . ?
C9A C6A C8A 116.0(10) . . ?
C6B C6A C5B 61.3(16) . . ?
C5A C6A C5B 28.7(5) . . ?
C9A C6A C5B 110.1(9) . . ?
C8A C6A C5B 116.0(9) . . ?
C6B C6A C8B 62.0(15) . . ?
C5A C6A C8B 114.7(9) . . ?
C9A C6A C8B 111.8(9) . . ?
C8A C6A C8B 22.6(7) . . ?
C5B C6A C8B 99.8(7) . . ?
C6B C6A C9B 53.5(13) . . ?
C5A C6A C9B 112.9(9) . . ?
C9A C6A C9B 27.8(3) . . ?
C8A C6A C9B 109.7(8) . . ?
C5B C6A C9B 91.8(7) . . ?
C8B C6A C9B 96.0(7) . . ?
C6A C6B C5B 86.8(16) . . ?
C6A C6B C8B 86.3(17) . . ?
C5B C6B C8B 120.3(10) . . ?
C6A C6B C9A 65.2(14) . . ?
C5B C6B C9A 114.4(8) . . ?
C8B C6B C9A 115.6(10) . . ?
C6A C6B C9B 99.8(16) . . ?
C5B C6B C9B 116.8(9) . . ?
C8B C6B C9B 122.8(10) . . ?
C9A C6B C9B 34.7(4) . . ?
C6A C6B C8A 63.1(16) . . ?
C5B C6B C8A 118.0(9) . . ?
C8B C6B C8A 23.3(5) . . ?
C9A C6B C8A 100.6(8) . . ?
C9B C6B C8A 120.7(10) . . ?
C6A C6B C5A 58.5(14) . . ?
C5B C6B C5A 28.3(4) . . ?
C8B C6B C5A 111.7(9) . . ?
C9A C6B C5A 100.5(6) . . ?
C9B C6B C5A 119.8(8) . . ?
C8A C6B C5A 99.2(8) . . ?
C8B C8A C6A 97(3) . . ?
C8B C8A C7 71(2) . . ?
C6A C8A C7 116.8(10) . . ?
C8B C8A C6B 65(2) . . ?
C6A C8A C6B 32.5(6) . . ?
C7 C8A C6B 106.9(8) . . ?
C8A C8B C7 84(3) . . ?
C8A C8B C6B 92(2) . . ?
C7 C8B C6B 120.2(11) . . ?
C8A C8B C6A 60(2) . . ?
C7 C8B C6A 109.0(9) . . ?
C6B C8B C6A 31.7(6) . . ?
C8B C7 C4 120.2(6) . . ?
C8B C7 C8A 25.1(6) . . ?
C4 C7 C8A 120.4(5) . . ?
C8B C7 C1 117.1(6) . 6_456 ?
C4 C7 C1 120.49(19) . 6_456 ?
C8A C7 C1 118.1(5) . 6_456 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.034
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 0.041 0.022 -0.016 3041 859 ' '
_platon_squeeze_details          
;
The remaining solvent molecules were disordered and assigned as 4 (CH3)2NH2+ ions, 12 DMF molecules and 28 H2O.
per unit cell, which were determined by TGA, elemental analysis and SQUEEZE results. 
The contributions of these disordered solvents to the scattering values have been removed 
by using the PLATON SQUEEZE program. We can see from the SQUEEZE that some 859 electrons were 
removed from the unit cell, or some 859/8 = 107 electrons per formula unit. This total includes 13 electrons 
from the (CH3)2NH2+ ions in the channel and other electrons (94 e) from 
disordered solvent, approximately 1.5 DMF (60 e) and 3.5 H2O (35 e) in the channel. From the calculation and
related information (The CHN and TGA), the formula unit should include 7.5 DMF.
C26H43In1N3O23 C, 35.47; H, 4.92; N, 4.77 %; found: C, 34.67; H, 5.617; N, 4.93 %.
;
_database_code_depnum_ccdc_archive 'CCDC 993510'
