Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jun Tao'
_publ_contact_author_address     
;
Chemistry
Xiamen University
Xiamen
361005
CHINA
;

_publ_contact_author_email       TAOJUN@XMU.EDU.CN

_publ_section_title              
;
Structural transformations from 1D chain to two 3D
supramolecular isomers via crystal disassembly and reassembly
;
loop_
_publ_author_name
'Jun Tao'
'Yue-Ling Bai'
'Rong-Bin Huang'
'Lan-Sun Zheng'

data_1
_database_code_depnum_ccdc_archive 'CCDC 666410'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Mn2 O14'
_chemical_formula_weight         474.14

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'
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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   8.6831(18)
_cell_length_b                   12.128(3)
_cell_length_c                   15.999(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1684.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6361
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12923
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.34
_reflns_number_total             3883
_reflns_number_gt                3735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.5477P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.021(18)
_refine_ls_number_reflns         3883
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.76153(5) 0.86904(3) 0.80123(3) 0.01354(11) Uani 1 1 d . . .
Mn2 Mn 0.27045(5) 0.98953(3) 0.92741(2) 0.01204(11) Uani 1 1 d . . .
O1W O 0.5382(3) 0.81593(18) 0.75792(13) 0.0182(5) Uani 1 1 d . . .
H1WA H 0.5349 0.8173 0.7048 0.022 Uiso 1 1 d R . .
H1WB H 0.4663 0.8552 0.7782 0.022 Uiso 1 1 d R . .
O2W O 0.0471(3) 1.0549(2) 0.95954(15) 0.0232(5) Uani 1 1 d . . .
H2WA H 0.0477 1.0857 1.0073 0.028 Uiso 1 1 d R . .
H2WB H -0.0245 1.0074 0.9556 0.028 Uiso 1 1 d R . .
O1 O 0.8179(3) 0.70561(19) 0.84930(13) 0.0178(5) Uani 1 1 d . . .
O2 O 1.0017(3) 0.57984(18) 0.84536(14) 0.0195(5) Uani 1 1 d . . .
O3 O 1.2595(3) 0.90223(18) 0.81285(12) 0.0199(5) Uani 1 1 d . . .
O4 O 1.0080(2) 0.90644(18) 0.81420(14) 0.0195(5) Uani 1 1 d . . .
O5 O 0.8657(2) 0.77383(17) 0.69588(13) 0.0140(4) Uani 1 1 d . . .
H5 H 0.7973 0.7376 0.6695 0.017 Uiso 1 1 d R . .
C1 C 0.9304(3) 0.6590(2) 0.81476(17) 0.0138(6) Uani 1 1 d . . .
C2 C 0.9804(4) 0.7019(2) 0.72933(18) 0.0141(6) Uani 1 1 d . . .
H2A H 0.9938 0.6379 0.6906 0.017 Uiso 1 1 calc R . .
C3 C 1.1315(3) 0.7658(2) 0.73396(18) 0.0130(6) Uani 1 1 d . . .
H3A H 1.2132 0.7151 0.7535 0.016 Uiso 1 1 calc R . .
H3B H 1.1594 0.7901 0.6769 0.016 Uiso 1 1 calc R . .
C4 C 1.1293(3) 0.8658(2) 0.79056(17) 0.0140(6) Uani 1 1 d . . .
O6 O 0.5175(3) 0.96356(18) 0.90628(14) 0.0197(5) Uani 1 1 d . . .
O7 O 0.7681(3) 0.96085(18) 0.91515(14) 0.0234(5) Uani 1 1 d . . .
O8 O 0.4937(3) 1.28932(18) 0.91463(13) 0.0195(5) Uani 1 1 d . . .
O9 O 0.3205(3) 1.15696(17) 0.89640(13) 0.0172(5) Uani 1 1 d . . .
O10 O 0.3739(2) 1.06914(18) 1.04282(13) 0.0142(4) Uani 1 1 d . . .
H10 H 0.4143 1.0210 1.0746 0.017 Uiso 1 1 d R . .
C5 C 0.6400(3) 0.9994(2) 0.93607(18) 0.0140(6) Uani 1 1 d . . .
C6 C 0.6421(3) 1.0919(3) 0.99881(19) 0.0141(6) Uani 1 1 d . . .
H6A H 0.7151 1.1490 0.9792 0.017 Uiso 1 1 calc R . .
H6B H 0.6818 1.0628 1.0525 0.017 Uiso 1 1 calc R . .
C7 C 0.4859(3) 1.1464(2) 1.01474(17) 0.0130(6) Uani 1 1 d . . .
H7A H 0.4994 1.2037 1.0590 0.016 Uiso 1 1 calc R . .
C8 C 0.4290(4) 1.2028(2) 0.93576(17) 0.0136(6) Uani 1 1 d . . .
O11 O 0.7374(3) 1.00945(19) 0.72092(15) 0.0274(5) Uani 1 1 d . . .
H11 H 0.8180 1.0174 0.6914 0.033 Uiso 1 1 d R . .
C9 C 0.6053(5) 1.0535(4) 0.6772(3) 0.0419(11) Uani 1 1 d . . .
H9A H 0.6360 1.1193 0.6459 0.063 Uiso 1 1 calc R . .
H9B H 0.5252 1.0731 0.7177 0.063 Uiso 1 1 calc R . .
H9C H 0.5653 0.9979 0.6385 0.063 Uiso 1 1 calc R . .
O12 O 0.2281(3) 0.8460(2) 1.00035(14) 0.0288(6) Uani 1 1 d . . .
H12 H 0.2585 0.8548 1.0504 0.035 Uiso 1 1 d R . .
C10 C 0.0913(5) 0.7809(3) 0.9970(3) 0.0375(10) Uani 1 1 d . . .
H10A H 0.0999 0.7194 1.0365 0.056 Uiso 1 1 calc R . .
H10B H 0.0778 0.7519 0.9403 0.056 Uiso 1 1 calc R . .
H10C H 0.0024 0.8266 1.0119 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0117(2) 0.0135(2) 0.01539(19) -0.00175(15) -0.00095(19) -0.00002(16)
Mn2 0.0113(2) 0.0123(2) 0.01253(19) -0.00039(15) -0.00098(18) -0.00040(16)
O1W 0.0147(12) 0.0232(12) 0.0166(10) -0.0053(9) 0.0003(9) -0.0013(9)
O2W 0.0152(12) 0.0267(12) 0.0276(12) -0.0141(10) 0.0004(10) -0.0021(9)
O1 0.0186(12) 0.0196(11) 0.0152(10) 0.0027(9) 0.0053(9) 0.0035(8)
O2 0.0223(12) 0.0175(11) 0.0186(10) 0.0046(9) 0.0026(9) 0.0026(9)
O3 0.0131(11) 0.0288(11) 0.0178(10) -0.0098(8) -0.0003(10) -0.0016(9)
O4 0.0133(11) 0.0214(11) 0.0239(12) -0.0087(9) 0.0007(9) 0.0008(9)
O5 0.0143(10) 0.0137(11) 0.0139(9) -0.0012(9) -0.0048(9) -0.0021(8)
C1 0.0164(15) 0.0128(14) 0.0121(13) -0.0012(11) 0.0000(12) -0.0006(11)
C2 0.0186(16) 0.0113(14) 0.0125(12) -0.0018(11) -0.0004(12) 0.0009(11)
C3 0.0108(14) 0.0179(15) 0.0104(12) -0.0004(11) 0.0020(11) -0.0005(11)
C4 0.0176(15) 0.0162(15) 0.0082(12) 0.0029(11) -0.0022(11) -0.0018(12)
O6 0.0129(12) 0.0214(12) 0.0247(11) -0.0089(9) -0.0025(9) 0.0013(8)
O7 0.0133(11) 0.0305(12) 0.0266(11) -0.0133(9) 0.0024(11) 0.0003(10)
O8 0.0251(13) 0.0154(10) 0.0180(10) 0.0016(9) -0.0031(9) -0.0040(9)
O9 0.0196(12) 0.0134(11) 0.0186(10) 0.0045(8) -0.0084(9) -0.0019(8)
O10 0.0142(11) 0.0160(10) 0.0124(10) 0.0028(8) 0.0001(8) -0.0004(8)
C5 0.0128(14) 0.0142(15) 0.0149(12) 0.0006(12) -0.0004(11) 0.0009(11)
C6 0.0101(15) 0.0181(15) 0.0140(13) -0.0037(11) -0.0021(12) -0.0007(11)
C7 0.0146(15) 0.0138(13) 0.0106(12) -0.0015(11) -0.0006(11) -0.0015(11)
C8 0.0155(16) 0.0129(14) 0.0123(12) -0.0027(11) -0.0021(12) 0.0037(10)
O11 0.0179(12) 0.0246(11) 0.0397(13) 0.0116(10) 0.0024(11) -0.0012(10)
C9 0.041(2) 0.029(2) 0.056(3) 0.005(2) -0.011(2) -0.0004(18)
O12 0.0372(15) 0.0271(12) 0.0220(10) 0.0093(9) -0.0124(12) -0.0125(12)
C10 0.042(2) 0.033(2) 0.038(2) 0.0142(18) -0.0163(18) -0.0170(18)

_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 O7 2.137(2) . ?
Mn1 O11 2.143(2) . ?
Mn1 O1W 2.157(2) . ?
Mn1 O1 2.182(2) . ?
Mn1 O4 2.198(2) . ?
Mn1 O5 2.234(2) . ?
Mn2 O3 2.1188(19) 1_455 ?
Mn2 O12 2.128(2) . ?
Mn2 O9 2.135(2) . ?
Mn2 O2W 2.157(2) . ?
Mn2 O6 2.194(2) . ?
Mn2 O10 2.269(2) . ?
O1 C1 1.257(4) . ?
O2 C1 1.243(4) . ?
O3 C4 1.265(4) . ?
O3 Mn2 2.1188(19) 1_655 ?
O4 C4 1.222(4) . ?
O5 C2 1.428(4) . ?
C1 C2 1.525(4) . ?
C2 C3 1.526(4) . ?
C3 C4 1.514(4) . ?
O6 C5 1.244(4) . ?
O7 C5 1.252(4) . ?
O8 C8 1.238(4) . ?
O9 C8 1.262(4) . ?
O10 C7 1.423(3) . ?
C5 C6 1.505(4) . ?
C6 C7 1.530(4) . ?
C7 C8 1.519(4) . ?
O11 C9 1.445(5) . ?
O12 C10 1.427(4) . ?

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
O7 Mn1 O11 95.73(9) . . ?
O7 Mn1 O1W 116.97(9) . . ?
O11 Mn1 O1W 87.53(9) . . ?
O7 Mn1 O1 99.60(9) . . ?
O11 Mn1 O1 162.75(9) . . ?
O1W Mn1 O1 92.50(9) . . ?
O7 Mn1 O4 77.64(9) . . ?
O11 Mn1 O4 89.30(9) . . ?
O1W Mn1 O4 165.29(8) . . ?
O1 Mn1 O4 86.32(9) . . ?
O7 Mn1 O5 154.43(9) . . ?
O11 Mn1 O5 89.88(9) . . ?
O1W Mn1 O5 88.13(8) . . ?
O1 Mn1 O5 72.88(8) . . ?
O4 Mn1 O5 77.50(8) . . ?
O3 Mn2 O12 93.32(9) 1_455 . ?
O3 Mn2 O9 106.46(9) 1_455 . ?
O12 Mn2 O9 160.17(9) . . ?
O3 Mn2 O2W 110.44(9) 1_455 . ?
O12 Mn2 O2W 90.83(10) . . ?
O9 Mn2 O2W 83.61(9) . . ?
O3 Mn2 O6 80.73(8) 1_455 . ?
O12 Mn2 O6 97.83(10) . . ?
O9 Mn2 O6 84.37(8) . . ?
O2W Mn2 O6 165.53(8) . . ?
O3 Mn2 O10 159.12(8) 1_455 . ?
O12 Mn2 O10 88.30(9) . . ?
O9 Mn2 O10 72.77(8) . . ?
O2W Mn2 O10 90.33(8) . . ?
O6 Mn2 O10 78.43(8) . . ?
C1 O1 Mn1 115.32(19) . . ?
C4 O3 Mn2 117.28(18) . 1_655 ?
C4 O4 Mn1 136.6(2) . . ?
C2 O5 Mn1 108.38(16) . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 117.5(3) . . ?
O5 C2 C3 107.9(2) . . ?
O5 C2 C1 110.2(2) . . ?
C3 C2 C1 112.0(2) . . ?
C4 C3 C2 115.2(2) . . ?
O4 C4 O3 122.8(3) . . ?
O4 C4 C3 121.2(3) . . ?
O3 C4 C3 115.9(3) . . ?
C5 O6 Mn2 136.62(19) . . ?
C5 O7 Mn1 113.53(19) . . ?
C8 O9 Mn2 117.04(18) . . ?
C7 O10 Mn2 107.08(16) . . ?
O6 C5 O7 121.8(3) . . ?
O6 C5 C6 121.7(3) . . ?
O7 C5 C6 116.5(3) . . ?
C5 C6 C7 115.0(2) . . ?
O10 C7 C8 109.7(2) . . ?
O10 C7 C6 112.0(2) . . ?
C8 C7 C6 110.1(2) . . ?
O8 C8 O9 125.2(3) . . ?
O8 C8 C7 117.5(3) . . ?
O9 C8 C7 117.4(3) . . ?
C9 O11 Mn1 131.4(2) . . ?
C10 O12 Mn2 125.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O8 0.85 1.96 2.793(3) 167.7 3_646
O1W H1WB O3 0.85 1.96 2.780(3) 160.4 1_455
O1W H1WB O6 0.85 2.47 2.979(3) 118.8 .
O2W H2WA O8 0.85 2.02 2.799(3) 152.2 4_477
O2W H2WB O7 0.85 1.99 2.770(3) 151.2 1_455
O5 H5 O9 0.85 1.77 2.608(3) 170.8 3_646
O10 H10 O2 0.85 1.93 2.774(3) 175.1 4_467
O11 H11 O2 0.85 1.84 2.643(3) 158.0 3_756
O12 H12 O1 0.85 1.84 2.605(3) 149.3 4_467

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.098

#======================================================================

data_2a
_database_code_depnum_ccdc_archive 'CCDC 666411'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Mn O8'
_chemical_formula_weight         241.06

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'
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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   9.1210(19)
_cell_length_b                   9.3174(19)
_cell_length_c                   10.414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     885.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4422
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.38

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4930
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         28.41
_reflns_number_total             2023
_reflns_number_gt                1991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.058(15)
_refine_ls_number_reflns         2023
_refine_ls_number_parameters     139
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.116
_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 0.76912(3) 0.34124(3) 0.61092(2) 0.02217(8) Uani 1 1 d . . .
O1 O 0.76619(16) 0.53438(13) 0.49493(11) 0.0290(3) Uani 1 1 d . . .
O2 O 0.7179(2) 0.76615(15) 0.49602(14) 0.0411(3) Uani 1 1 d . . .
O3 O 0.76513(12) 0.77432(13) 0.93916(11) 0.0243(2) Uani 1 1 d . . .
O4 O 1.00029(12) 0.82571(15) 0.92987(12) 0.0288(3) Uani 1 1 d . . .
O5 O 0.79488(16) 0.51860(13) 0.74389(12) 0.0285(3) Uani 1 1 d . . .
H5 H 0.772(3) 0.509(2) 0.828(2) 0.034 Uiso 1 1 d . . .
C1 C 0.74754(16) 0.65177(18) 0.55000(16) 0.0252(3) Uani 1 1 d . . .
C2 C 0.76130(16) 0.65816(17) 0.69624(15) 0.0224(3) Uani 1 1 d . . .
H2A H 0.6674 0.6893 0.7325 0.027 Uiso 1 1 calc R . .
C3 C 0.87902(18) 0.76401(18) 0.73528(16) 0.0256(3) Uani 1 1 d . . .
H3A H 0.9738 0.7282 0.7077 0.031 Uiso 1 1 calc R . .
H3B H 0.8618 0.8547 0.6921 0.031 Uiso 1 1 calc R . .
C4 C 0.88240(16) 0.78894(15) 0.87853(16) 0.0202(3) Uani 1 1 d . . .
O1W O 0.76899(18) 0.17160(16) 0.74746(13) 0.0388(3) Uani 1 1 d D . .
H1WA H 0.766(3) 0.184(2) 0.8283(10) 0.047 Uiso 1 1 d D . .
H1WB H 0.718(2) 0.1009(19) 0.724(2) 0.047 Uiso 1 1 d D . .
O2W O 0.53261(14) 0.3741(2) 0.64527(16) 0.0540(5) Uani 1 1 d D . .
H2WA H 0.505(3) 0.407(3) 0.7173(15) 0.065 Uiso 1 1 d D . .
H2WB H 0.469(2) 0.325(3) 0.608(2) 0.065 Uiso 1 1 d D . .
O3W O 0.58316(16) 0.97967(15) 0.63331(13) 0.0336(3) Uani 1 1 d D . .
H3WA H 0.625(2) 0.9154(18) 0.5899(19) 0.040 Uiso 1 1 d D . .
H3WB H 0.548(2) 1.0371(19) 0.5806(18) 0.040 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.02425(11) 0.02747(13) 0.01479(13) -0.00114(10) 0.00132(8) -0.00035(9)
O1 0.0436(7) 0.0286(6) 0.0149(5) -0.0019(5) -0.0025(6) 0.0041(6)
O2 0.0732(10) 0.0304(6) 0.0196(6) 0.0008(5) -0.0076(7) 0.0111(7)
O3 0.0230(5) 0.0337(6) 0.0164(5) 0.0030(5) 0.0007(4) -0.0025(5)
O4 0.0220(5) 0.0437(7) 0.0206(6) -0.0048(6) -0.0012(4) -0.0027(5)
O5 0.0459(7) 0.0265(6) 0.0131(6) -0.0002(5) -0.0008(5) -0.0008(5)
C1 0.0292(8) 0.0305(8) 0.0159(8) -0.0012(7) -0.0025(6) -0.0001(8)
C2 0.0269(7) 0.0261(7) 0.0141(7) -0.0016(6) -0.0007(5) -0.0008(8)
C3 0.0290(7) 0.0318(8) 0.0161(8) -0.0014(7) 0.0016(6) -0.0048(7)
C4 0.0229(6) 0.0200(6) 0.0178(8) 0.0000(6) -0.0012(6) -0.0005(5)
O1W 0.0509(7) 0.0432(7) 0.0224(7) 0.0056(6) -0.0010(6) -0.0139(7)
O2W 0.0273(6) 0.0866(13) 0.0480(10) -0.0378(9) 0.0057(6) -0.0084(7)
O3W 0.0413(6) 0.0338(7) 0.0258(7) 0.0038(6) -0.0017(5) 0.0023(5)

_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 O3 2.1110(12) 2_664 ?
Mn1 O1W 2.1260(14) . ?
Mn1 O4 2.1505(12) 3_746 ?
Mn1 O1 2.1675(13) . ?
Mn1 O5 2.1688(13) . ?
Mn1 O2W 2.2081(14) . ?
O1 C1 1.247(2) . ?
O2 C1 1.235(2) . ?
O3 C4 1.2495(19) . ?
O3 Mn1 2.1110(12) 2_665 ?
O4 C4 1.2488(19) . ?
O4 Mn1 2.1505(12) 3_756 ?
O5 C2 1.425(2) . ?
C1 C2 1.529(2) . ?
C2 C3 1.514(2) . ?
C3 C4 1.510(2) . ?

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 Mn1 O1W 100.80(5) 2_664 . ?
O3 Mn1 O4 86.74(5) 2_664 3_746 ?
O1W Mn1 O4 94.74(6) . 3_746 ?
O3 Mn1 O1 87.10(5) 2_664 . ?
O1W Mn1 O1 171.86(5) . . ?
O4 Mn1 O1 87.58(5) 3_746 . ?
O3 Mn1 O5 161.02(5) 2_664 . ?
O1W Mn1 O5 98.02(5) . . ?
O4 Mn1 O5 94.09(5) 3_746 . ?
O1 Mn1 O5 74.01(5) . . ?
O3 Mn1 O2W 93.64(5) 2_664 . ?
O1W Mn1 O2W 89.67(7) . . ?
O4 Mn1 O2W 175.42(7) 3_746 . ?
O1 Mn1 O2W 87.88(7) . . ?
O5 Mn1 O2W 84.07(6) . . ?
C1 O1 Mn1 118.28(11) . . ?
C4 O3 Mn1 127.62(10) . 2_665 ?
C4 O4 Mn1 140.90(11) . 3_756 ?
C2 O5 Mn1 116.72(10) . . ?
O2 C1 O1 125.29(17) . . ?
O2 C1 C2 115.96(15) . . ?
O1 C1 C2 118.76(15) . . ?
O5 C2 C3 110.40(13) . . ?
O5 C2 C1 109.20(13) . . ?
C3 C2 C1 110.55(13) . . ?
C4 C3 C2 112.34(13) . . ?
O4 C4 O3 123.41(15) . . ?
O4 C4 C3 118.86(14) . . ?
O3 C4 C3 117.71(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O1 0.91(2) 1.82(2) 2.7182(18) 173(2) 2_665
O1W H1WA O2 0.850(9) 1.814(10) 2.655(2) 170(2) 2_665
O1W H1WB O3W 0.845(9) 1.915(11) 2.736(2) 163(2) 1_545
O2W H2WA O3W 0.849(9) 1.876(11) 2.720(2) 172(3) 3_646
O3W H3WA O2 0.842(9) 1.899(10) 2.741(2) 178(2) .
O3W H3WB O4 0.831(9) 2.072(11) 2.8907(18) 169(2) 2_674
O2W H2WB O3 0.833(10) 2.244(16) 3.0021(18) 151(3) 3_646
O2W H2WB O4 0.833(10) 2.34(2) 2.931(2) 128(2) 2_664

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.096

#======================================================================

data_2b
_database_code_depnum_ccdc_archive 'CCDC 666412'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Mn O8'
_chemical_formula_weight         241.06

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'
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           Tetragonal
_symmetry_space_group_name_H-M   P43

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

_cell_length_a                   7.9539(9)
_cell_length_b                   7.9539(9)
_cell_length_c                   13.189(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     834.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4064
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.96

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7156
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         28.22
_reflns_number_total             1980
_reflns_number_gt                1952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1873P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.03(3)
_refine_ls_number_reflns         1980
_refine_ls_number_parameters     118
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_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 -0.53510(6) 0.86462(6) 0.15777(3) 0.02666(14) Uani 1 1 d . . .
O1 O -0.7919(4) 1.3197(4) 0.2084(2) 0.0474(7) Uani 1 1 d . . .
O2 O -0.6826(3) 1.0957(3) 0.13568(17) 0.0399(6) Uani 1 1 d . . .
O3 O -0.3216(3) 1.3791(4) 0.47059(19) 0.0409(6) Uani 1 1 d . . .
O4 O -0.4837(3) 1.1631(3) 0.5006(2) 0.0382(6) Uani 1 1 d . . .
O5 O -0.5590(3) 0.9796(3) 0.30836(16) 0.0264(4) Uani 1 1 d . . .
H5 H -0.6110 0.9155 0.3493 0.032 Uiso 1 1 d R . .
O1W O -0.3102(4) 1.0197(4) 0.1397(2) 0.0525(8) Uani 1 1 d . . .
H1WA H -0.2249 0.9564 0.1324 0.063 Uiso 1 1 d R . .
H1WB H -0.3197 1.0795 0.0866 0.063 Uiso 1 1 d R . .
O2W O -0.7644(4) 0.7169(4) 0.1881(3) 0.0571(9) Uani 1 1 d . . .
H2WA H -0.7803 0.7094 0.2517 0.068 Uiso 1 1 d R . .
H2WB H -0.8490 0.7657 0.1619 0.068 Uiso 1 1 d R . .
C1 C -0.7074(4) 1.1899(4) 0.2096(3) 0.0289(6) Uani 1 1 d . . .
C2 C -0.6236(4) 1.1470(4) 0.3113(2) 0.0251(6) Uani 1 1 d . . .
H2A H -0.7084 1.1540 0.3650 0.030 Uiso 1 1 calc R . .
C3 C -0.4837(4) 1.2718(4) 0.3346(2) 0.0277(6) Uani 1 1 d . . .
H3A H -0.3890 1.2478 0.2906 0.033 Uiso 1 1 calc R . .
H3B H -0.5232 1.3840 0.3184 0.033 Uiso 1 1 calc R . .
C4 C -0.4237(4) 1.2701(4) 0.4428(2) 0.0265(6) Uani 1 1 d . . .
O3W O 0.0041(9) 0.9128(9) 0.0584(9) 0.223(7) Uani 1 1 d . . .
H3WA H 0.0565 1.0004 0.0394 0.268 Uiso 1 1 d R . .
H3WB H -0.0159 0.8547 0.0057 0.268 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0353(3) 0.0286(2) 0.0160(2) -0.00030(17) 0.00228(19) 0.00221(19)
O1 0.0587(17) 0.0541(16) 0.0295(13) -0.0077(12) -0.0107(12) 0.0293(14)
O2 0.0550(16) 0.0461(14) 0.0186(13) -0.0031(10) -0.0075(10) 0.0171(12)
O3 0.0408(13) 0.0552(16) 0.0267(13) -0.0011(11) 0.0008(10) -0.0172(12)
O4 0.0576(15) 0.0392(13) 0.0177(12) 0.0023(10) -0.0052(10) -0.0110(11)
O5 0.0326(11) 0.0276(10) 0.0191(11) 0.0023(8) 0.0034(8) 0.0003(9)
O1W 0.0620(18) 0.0582(17) 0.0372(18) 0.0081(13) 0.0009(13) -0.0199(15)
O2W 0.0544(18) 0.064(2) 0.052(2) -0.0171(15) 0.0106(14) -0.0189(15)
C1 0.0264(15) 0.0391(17) 0.0211(15) -0.0004(13) -0.0037(12) 0.0065(13)
C2 0.0281(14) 0.0294(14) 0.0178(14) 0.0003(11) 0.0006(11) 0.0036(11)
C3 0.0372(16) 0.0240(14) 0.0220(15) 0.0039(11) -0.0026(12) -0.0014(12)
C4 0.0257(14) 0.0339(15) 0.0198(14) -0.0007(11) 0.0021(11) 0.0039(12)
O3W 0.102(4) 0.247(10) 0.321(16) -0.185(11) -0.058(7) 0.040(5)

_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 2.090(3) 2_474 ?
Mn1 O3 2.102(3) 3_664 ?
Mn1 O1W 2.186(3) . ?
Mn1 O5 2.195(2) . ?
Mn1 O2 2.200(3) . ?
Mn1 O2W 2.206(3) . ?
O1 C1 1.232(4) . ?
O2 C1 1.246(4) . ?
O3 C4 1.243(4) . ?
O3 Mn1 2.102(3) 4_465 ?
O4 C4 1.239(4) . ?
O4 Mn1 2.090(3) 2_475 ?
O5 C2 1.427(4) . ?
C1 C2 1.536(4) . ?
C2 C3 1.522(4) . ?
C3 C4 1.505(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 O3 105.92(11) 2_474 3_664 ?
O4 Mn1 O1W 83.85(11) 2_474 . ?
O3 Mn1 O1W 87.57(12) 3_664 . ?
O4 Mn1 O5 161.37(9) 2_474 . ?
O3 Mn1 O5 89.33(9) 3_664 . ?
O1W Mn1 O5 86.24(10) . . ?
O4 Mn1 O2 89.71(10) 2_474 . ?
O3 Mn1 O2 162.86(9) 3_664 . ?
O1W Mn1 O2 87.17(10) . . ?
O5 Mn1 O2 74.06(8) . . ?
O4 Mn1 O2W 100.54(12) 2_474 . ?
O3 Mn1 O2W 92.36(13) 3_664 . ?
O1W Mn1 O2W 175.45(13) . . ?
O5 Mn1 O2W 89.21(11) . . ?
O2 Mn1 O2W 91.60(14) . . ?
C1 O2 Mn1 118.9(2) . . ?
C4 O3 Mn1 139.0(2) . 4_465 ?
C4 O4 Mn1 131.0(2) . 2_475 ?
C2 O5 Mn1 116.39(17) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 115.7(3) . . ?
O2 C1 C2 118.8(3) . . ?
O5 C2 C3 110.5(2) . . ?
O5 C2 C1 109.9(2) . . ?
C3 C2 C1 110.4(3) . . ?
C4 C3 C2 114.7(3) . . ?
O4 C4 O3 123.3(3) . . ?
O4 C4 C3 117.9(3) . . ?
O3 C4 C3 118.8(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O1 0.85 1.83 2.661(3) 165.8 4_355
O1W H1WA O3W 0.85 2.10 2.849(9) 147.6 .
O1W H1WB O1 0.85 1.98 2.823(4) 174.1 3_674
O2W H2WA O2 0.85 2.04 2.847(4) 159.4 4_355
O2W H2WB O3W 0.85 2.14 2.957(10) 159.9 1_455
O3W H3WA O2 0.85 2.55 3.060(8) 119.8 1_655
O3W H3WB O1W 0.85 2.01 2.852(9) 167.9 3_664

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.081

#_eof
#End of Crystallographic Information File


