# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_1
_database_code_depnum_ccdc_archive 'CCDC 1028176'
_audit_update_record             
;
2014-10-08 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H112 Mn6 N6 O42'
_chemical_formula_sum            'C88 H112 Mn6 N6 O42'
_chemical_formula_weight         2255.48

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'

_cell_length_a                   28.1050(14)
_cell_length_b                   28.1050(14)
_cell_length_c                   14.5980(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9986.0(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1560
_cell_measurement_theta_min      2.9077
_cell_measurement_theta_max      29.1529

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23641
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         29.22
_reflns_number_total             8368
_reflns_number_gt                2762
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0610P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8368
_refine_ls_number_parameters     253
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2475
_refine_ls_wR_factor_gt          0.2297
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.161
_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
Mn1 Mn 0.31173(5) 0.15586(2) 1.02518(8) 0.0332(3) Uani 1 2 d S . .
Mn2 Mn 0.45173(5) 0.22586(3) 0.93261(10) 0.0514(4) Uani 1 2 d S . .
Mn3 Mn 0.42118(11) 0.21059(6) 1.18607(18) 0.1475(11) Uani 1 2 d S . .
C1 C 0.3598(3) 0.2524(3) 0.8766(4) 0.0486(16) Uani 1 1 d . . .
C2 C 0.3450(3) 0.2877(3) 0.8243(4) 0.0514(17) Uani 1 1 d . . .
C3 C 0.3810(2) 0.3207(3) 0.7570(4) 0.0491(17) Uani 1 1 d . . .
H3 H 0.4130 0.3198 0.7455 0.059 Uiso 1 1 calc R . .
C4 C 0.3689(2) 0.3556(3) 0.7063(4) 0.0469(16) Uani 1 1 d . . .
C5 C 0.3214(2) 0.3573(2) 0.7238(4) 0.0461(16) Uani 1 1 d . . .
H5 H 0.3128 0.3801 0.6902 0.055 Uiso 1 1 calc R . .
C6 C 0.2867(2) 0.3236(2) 0.7932(4) 0.0389(15) Uani 1 1 d . . .
C7 C 0.2978(3) 0.2908(3) 0.8413(4) 0.0471(16) Uani 1 1 d . . .
H7 H 0.2738 0.2693 0.8873 0.056 Uiso 1 1 calc R . .
C8 C 0.2351(3) 0.3275(3) 0.8139(5) 0.0593(19) Uani 1 1 d . . .
C9 C 0.3979(2) 0.4237(2) 0.5907(4) 0.0432(15) Uani 1 1 d . . .
H9A H 0.3868 0.4439 0.6308 0.052 Uiso 1 1 calc R . .
H9B H 0.3692 0.4041 0.5458 0.052 Uiso 1 1 calc R . .
C10 C 0.4520(2) 0.4628(2) 0.5434(3) 0.0336(13) Uani 1 1 d . . .
C11 C 0.48931(16) 0.51069(16) 0.5871(5) 0.0370(19) Uani 1 2 d S . .
C12 C 0.47885(19) 0.52115(19) 0.6835(5) 0.055(3) Uani 1 2 d S . .
H12A H 0.4572 0.4867 0.7158 0.065 Uiso 0.50 1 calc PR . .
H12B H 0.5133 0.5428 0.7158 0.065 Uiso 0.50 1 calc PR . .
C13 C 0.43697(19) 0.56303(19) 0.7646(7) 0.063(3) Uani 1 2 d S . .
C14 C 0.3889(3) 0.5278(3) 0.8040(5) 0.078(2) Uani 1 1 d . . .
H14 H 0.3646 0.4949 0.7753 0.094 Uiso 1 1 calc R . .
C15 C 0.3764(3) 0.5413(3) 0.8885(5) 0.070(2) Uani 1 1 d . . .
C16 C 0.41116(19) 0.58884(19) 0.9314(7) 0.058(3) Uani 1 2 d S . .
H16 H 0.4027 0.5973 0.9885 0.070 Uiso 1 2 calc SR . .
C17 C 0.3197(3) 0.5018(4) 0.9324(8) 0.120(4) Uani 1 1 d . . .
O1 O 0.3210(2) 0.2153(2) 0.9246(3) 0.0710(14) Uani 1 1 d . . .
O2 O 0.40615(19) 0.25889(19) 0.8705(3) 0.0706(15) Uani 1 1 d . . .
O4 O 0.20614(17) 0.29967(19) 0.8786(3) 0.0566(12) Uani 1 1 d . . .
O3 O 0.2257(2) 0.3576(3) 0.7620(4) 0.107(2) Uani 1 1 d . . .
O5 O 0.40762(17) 0.38633(17) 0.6422(3) 0.0549(12) Uani 1 1 d . . .
O6 O 0.44945(14) 0.55055(14) 0.6776(4) 0.0672(19) Uani 1 2 d S . .
O7 O 0.2908(3) 0.4598(4) 0.8817(6) 0.235(4) Uani 1 1 d U . .
O8 O 0.30714(19) 0.5078(2) 1.0036(3) 0.0692(14) Uani 1 1 d . . .
O9 O 0.39823(19) 0.19912(9) 1.0479(3) 0.0340(13) Uani 1 2 d S . .
O1W O 0.2243(3) 0.11215(13) 0.9917(5) 0.097(3) Uani 1 2 d S . .
O2W O 0.5060(3) 0.25299(17) 0.8131(5) 0.109(3) Uani 1 2 d S . .
O3W O 0.4612(6) 0.2306(3) 1.3150(10) 0.381(15) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.136(4) 8_557 ?
Mn1 O4 2.136(4) 4_557 ?
Mn1 O9 2.131(5) . ?
Mn1 O1 2.140(4) 11 ?
Mn1 O1 2.140(4) . ?
Mn1 O1W 2.183(7) . ?
Mn2 O2 2.125(4) . ?
Mn2 O2 2.125(4) 11 ?
Mn2 O9 2.127(5) . ?
Mn2 O2W 2.188(7) . ?
Mn2 O8 2.229(5) 4_557 ?
Mn2 O8 2.229(5) 8_557 ?
Mn3 O3W 2.120(14) . ?
Mn3 O9 2.094(5) . ?
Mn3 O7 2.190(9) 8_557 ?
Mn3 O7 2.190(9) 4_557 ?
Mn3 O3 2.170(6) 8_557 ?
Mn3 O3 2.170(6) 4_557 ?
C1 O2 1.224(7) . ?
C1 O1 1.278(7) . ?
C1 C2 1.467(8) . ?
C2 C3 1.381(8) . ?
C2 C7 1.393(8) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C4 O5 1.366(6) . ?
C4 C5 1.384(8) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.316(7) . ?
C6 C8 1.537(8) . ?
C7 H7 0.9300 . ?
C8 O4 1.237(7) . ?
C8 O3 1.258(8) . ?
C9 O5 1.424(6) . ?
C9 C10 1.525(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.371(10) 4_556 ?
C10 C11 1.381(6) . ?
C11 C10 1.381(6) 10_665 ?
C11 C12 1.496(10) . ?
C12 O6 1.433(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.340(8) 10_665 ?
C13 C14 1.340(8) . ?
C13 O6 1.408(10) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(8) . ?
C15 C17 1.553(10) . ?
C16 C15 1.351(8) 10_665 ?
C16 H16 0.9300 . ?
C17 O8 1.137(9) . ?
C17 O7 1.281(9) . ?
O4 Mn1 2.136(4) 9_557 ?
O3 Mn3 2.170(6) 9_557 ?
O7 Mn3 2.190(9) 9_557 ?
O8 Mn2 2.229(5) 9_557 ?

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 O4 95.6(2) 8_557 4_557 ?
O4 Mn1 O9 91.93(15) 8_557 . ?
O4 Mn1 O9 91.93(15) 4_557 . ?
O4 Mn1 O1 86.08(17) 8_557 11 ?
O4 Mn1 O1 177.28(19) 4_557 11 ?
O9 Mn1 O1 90.14(16) . 11 ?
O4 Mn1 O1 177.28(19) 8_557 . ?
O4 Mn1 O1 86.08(17) 4_557 . ?
O9 Mn1 O1 90.14(16) . . ?
O1 Mn1 O1 92.1(3) 11 . ?
O4 Mn1 O1W 90.75(19) 8_557 . ?
O4 Mn1 O1W 90.75(19) 4_557 . ?
O9 Mn1 O1W 176.0(2) . . ?
O1 Mn1 O1W 87.10(19) 11 . ?
O1 Mn1 O1W 87.10(19) . . ?
O2 Mn2 O2 95.2(3) . 11 ?
O2 Mn2 O9 91.03(15) . . ?
O2 Mn2 O9 91.03(15) 11 . ?
O2 Mn2 O2W 88.6(2) . . ?
O2 Mn2 O2W 88.6(2) 11 . ?
O9 Mn2 O2W 179.4(3) . . ?
O2 Mn2 O8 90.15(19) . 4_557 ?
O2 Mn2 O8 173.53(18) 11 4_557 ?
O9 Mn2 O8 92.53(16) . 4_557 ?
O2W Mn2 O8 87.9(2) . 4_557 ?
O2 Mn2 O8 173.53(19) . 8_557 ?
O2 Mn2 O8 90.15(19) 11 8_557 ?
O9 Mn2 O8 92.53(16) . 8_557 ?
O2W Mn2 O8 87.9(2) . 8_557 ?
O8 Mn2 O8 84.3(3) 4_557 8_557 ?
O3W Mn3 O9 168.1(5) . . ?
O3W Mn3 O7 101.8(4) . 8_557 ?
O9 Mn3 O7 71.3(3) . 8_557 ?
O3W Mn3 O7 101.8(4) . 4_557 ?
O9 Mn3 O7 71.3(3) . 4_557 ?
O7 Mn3 O7 102.9(5) 8_557 4_557 ?
O3W Mn3 O3 91.0(4) . 8_557 ?
O9 Mn3 O3 98.42(19) . 8_557 ?
O7 Mn3 O3 89.3(3) 8_557 8_557 ?
O7 Mn3 O3 159.9(4) 4_557 8_557 ?
O3W Mn3 O3 91.0(4) . 4_557 ?
O9 Mn3 O3 98.42(19) . 4_557 ?
O7 Mn3 O3 159.9(4) 8_557 4_557 ?
O7 Mn3 O3 89.3(3) 4_557 4_557 ?
O3 Mn3 O3 74.9(3) 8_557 4_557 ?
O2 C1 O1 124.9(6) . . ?
O2 C1 C2 120.1(6) . . ?
O1 C1 C2 114.9(6) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 117.7(6) . . ?
C7 C2 C1 123.4(6) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O5 C4 C5 125.6(6) . . ?
O5 C4 C3 114.3(5) . . ?
C5 C4 C3 120.2(5) . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 C8 120.6(6) . . ?
C5 C6 C8 117.3(5) . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O4 C8 O3 126.3(6) . . ?
O4 C8 C6 116.8(6) . . ?
O3 C8 C6 116.8(6) . . ?
O5 C9 C10 106.3(4) . . ?
O5 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O5 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C10 C10 C11 119.9(3) 4_556 . ?
C10 C10 C9 120.7(3) 4_556 . ?
C11 C10 C9 119.4(5) . . ?
C10 C11 C10 120.2(7) . 10_665 ?
C10 C11 C12 119.9(3) . . ?
C10 C11 C12 119.9(3) 10_665 . ?
O6 C12 C11 106.5(6) . . ?
O6 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
O6 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C14 121.7(9) 10_665 . ?
C14 C13 O6 119.1(5) 10_665 . ?
C14 C13 O6 119.1(5) . . ?
C13 C14 C15 118.6(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 C17 119.5(7) . . ?
C14 C15 C17 118.7(7) . . ?
C15 C16 C15 117.7(9) . 10_665 ?
C15 C16 H16 121.1 . . ?
C15 C16 H16 121.1 10_665 . ?
O8 C17 O7 124.4(9) . . ?
O8 C17 C15 123.7(8) . . ?
O7 C17 C15 111.8(8) . . ?
C1 O1 Mn1 137.2(4) . . ?
C1 O2 Mn2 137.1(4) . . ?
C8 O4 Mn1 132.9(4) . 9_557 ?
C8 O3 Mn3 122.5(5) . 9_557 ?
C4 O5 C9 116.2(4) . . ?
C13 O6 C12 112.2(6) . . ?
C17 O7 Mn3 137.6(9) . 9_557 ?
C17 O8 Mn2 124.2(6) . 9_557 ?
Mn3 O9 Mn2 126.8(2) . . ?
Mn3 O9 Mn1 114.4(2) . . ?
Mn2 O9 Mn1 118.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 11.5(9) . . . . ?
O1 C1 C2 C3 -166.9(6) . . . . ?
O2 C1 C2 C7 -166.3(6) . . . . ?
O1 C1 C2 C7 15.4(9) . . . . ?
C7 C2 C3 C4 -1.3(9) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C3 C4 O5 179.7(5) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
O5 C4 C5 C6 -178.8(5) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C4 C5 C6 C8 178.0(6) . . . . ?
C5 C6 C7 C2 -0.6(10) . . . . ?
C8 C6 C7 C2 -178.8(6) . . . . ?
C3 C2 C7 C6 1.4(10) . . . . ?
C1 C2 C7 C6 179.1(6) . . . . ?
C7 C6 C8 O4 2.0(9) . . . . ?
C5 C6 C8 O4 -176.3(6) . . . . ?
C7 C6 C8 O3 -176.5(7) . . . . ?
C5 C6 C8 O3 5.2(9) . . . . ?
O5 C9 C10 C10 92.6(7) . . . 4_556 ?
O5 C9 C10 C11 -90.5(6) . . . . ?
C10 C10 C11 C10 0.4(12) 4_556 . . 10_665 ?
C9 C10 C11 C10 -176.6(5) . . . 10_665 ?
C10 C10 C11 C12 -177.1(7) 4_556 . . . ?
C9 C10 C11 C12 6.0(10) . . . . ?
C10 C11 C12 O6 -91.3(6) . . . . ?
C10 C11 C12 O6 91.3(6) 10_665 . . . ?
C14 C13 C14 C15 -1.3(16) 10_665 . . . ?
O6 C13 C14 C15 -178.1(7) . . . . ?
C13 C14 C15 C16 0.1(13) . . . . ?
C13 C14 C15 C17 177.4(9) . . . . ?
C14 C15 C16 C15 1.1(16) . . . 10_665 ?
C17 C15 C16 C15 -176.3(7) . . . 10_665 ?
C16 C15 C17 O8 -7.3(16) . . . . ?
C14 C15 C17 O8 175.3(10) . . . . ?
C16 C15 C17 O7 177.4(10) . . . . ?
C14 C15 C17 O7 0.0(14) . . . . ?
O2 C1 O1 Mn1 9.2(11) . . . . ?
C2 C1 O1 Mn1 -172.5(4) . . . . ?
O4 Mn1 O1 C1 -122(4) 8_557 . . . ?
O4 Mn1 O1 C1 109.4(6) 4_557 . . . ?
O9 Mn1 O1 C1 17.5(6) . . . . ?
O1 Mn1 O1 C1 -72.7(7) 11 . . . ?
O1W Mn1 O1 C1 -159.6(7) . . . . ?
O1 C1 O2 Mn2 -6.7(11) . . . . ?
C2 C1 O2 Mn2 175.2(4) . . . . ?
O2 Mn2 O2 C1 69.9(7) 11 . . . ?
O9 Mn2 O2 C1 -21.2(7) . . . . ?
O2W Mn2 O2 C1 158.3(7) . . . . ?
O8 Mn2 O2 C1 -113.8(7) 4_557 . . . ?
O8 Mn2 O2 C1 -144.7(15) 8_557 . . . ?
O3 C8 O4 Mn1 -33.6(11) . . . 9_557 ?
C6 C8 O4 Mn1 148.1(4) . . . 9_557 ?
O4 C8 O3 Mn3 53.6(10) . . . 9_557 ?
C6 C8 O3 Mn3 -128.1(5) . . . 9_557 ?
C5 C4 O5 C9 1.2(9) . . . . ?
C3 C4 O5 C9 -178.1(5) . . . . ?
C10 C9 O5 C4 165.6(5) . . . . ?
C14 C13 O6 C12 91.6(8) 10_665 . . . ?
C14 C13 O6 C12 -91.6(8) . . . . ?
C11 C12 O6 C13 180.000(4) . . . . ?
O8 C17 O7 Mn3 63(2) . . . 9_557 ?
C15 C17 O7 Mn3 -121.5(9) . . . 9_557 ?
O7 C17 O8 Mn2 -5.6(17) . . . 9_557 ?
C15 C17 O8 Mn2 179.6(6) . . . 9_557 ?
O3W Mn3 O9 Mn2 0.000(18) . . . . ?
O7 Mn3 O9 Mn2 -55.7(3) 8_557 . . . ?
O7 Mn3 O9 Mn2 55.7(3) 4_557 . . . ?
O3 Mn3 O9 Mn2 -142.09(18) 8_557 . . . ?
O3 Mn3 O9 Mn2 142.09(18) 4_557 . . . ?
O3W Mn3 O9 Mn1 180(81) . . . . ?
O7 Mn3 O9 Mn1 124.3(3) 8_557 . . . ?
O7 Mn3 O9 Mn1 -124.3(3) 4_557 . . . ?
O3 Mn3 O9 Mn1 37.91(18) 8_557 . . . ?
O3 Mn3 O9 Mn1 -37.91(18) 4_557 . . . ?
O2 Mn2 O9 Mn3 -132.40(14) . . . . ?
O2 Mn2 O9 Mn3 132.40(14) 11 . . . ?
O2W Mn2 O9 Mn3 180(100) . . . . ?
O8 Mn2 O9 Mn3 -42.21(13) 4_557 . . . ?
O8 Mn2 O9 Mn3 42.21(13) 8_557 . . . ?
O2 Mn2 O9 Mn1 47.60(14) . . . . ?
O2 Mn2 O9 Mn1 -47.60(14) 11 . . . ?
O2W Mn2 O9 Mn1 0(4) . . . . ?
O8 Mn2 O9 Mn1 137.79(13) 4_557 . . . ?
O8 Mn2 O9 Mn1 -137.79(13) 8_557 . . . ?
O4 Mn1 O9 Mn3 -47.85(12) 8_557 . . . ?
O4 Mn1 O9 Mn3 47.85(12) 4_557 . . . ?
O1 Mn1 O9 Mn3 -133.93(13) 11 . . . ?
O1 Mn1 O9 Mn3 133.93(13) . . . . ?
O1W Mn1 O9 Mn3 180(100) . . . . ?
O4 Mn1 O9 Mn2 132.15(12) 8_557 . . . ?
O4 Mn1 O9 Mn2 -132.15(12) 4_557 . . . ?
O1 Mn1 O9 Mn2 46.07(13) 11 . . . ?
O1 Mn1 O9 Mn2 -46.07(13) . . . . ?
O1W Mn1 O9 Mn2 0.000(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.108

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.014 -0.013 6114 1263 ' '
_platon_squeeze_details          
;
;
#=========================END
