# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'Qiutian Liu'
'Changneng Chen'
'Licun Li'
'Daizheng Liao'
'Chengbing Ma'

_publ_contact_author_name        'Prof Qiutian Liu'
_publ_contact_author_address     
;
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
155# West Yangqiao Road
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       LQT@MS.FJIRSM.AC.CN

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
Structural variation mediated by phthalate isomers
from two-dimension to three-dimension for manganese(II) polymers with
4,4'-bipyridine as secondary spacer
;

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Sheldrick G.M.(1997), The SHELX-97 Manual
;

data_1
_database_code_CSD               190374

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18 H20 Mn N2 O8'
_chemical_formula_sum            'C18 H20 Mn N2 O8'
_chemical_formula_weight         447.30

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           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   7.7038(9)
_cell_length_b                   11.5864(13)
_cell_length_c                   10.7693(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.691(2)
_cell_angle_gamma                90.00
_cell_volume                     960.20(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1704
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .7357
_exptl_absorpt_correction_T_max  1.0000

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3207
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1694
_reflns_number_gt                1292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0623P)^2^+0.4370P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1694
_refine_ls_number_parameters     150
_refine_ls_number_restraints     4
_refine_ls_r_factor_ref          0.0671
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_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
Mn Mn 0.7500 0.71869(5) 0.7500 0.0266(2) Uani 1 2 d S . .
O1 O 0.5311(3) 0.70667(19) 0.8728(2) 0.0350(6) Uani 1 1 d . . .
O2 O 0.2575(3) 0.6562(2) 0.9002(3) 0.0480(7) Uani 1 1 d . . .
O3 O 0.9214(3) 0.71612(19) 0.9195(2) 0.0327(6) Uani 1 1 d D . .
H3A H 1.0197 0.6971 0.9017 0.049 Uiso 1 1 calc R . .
H3B H 0.881(5) 0.671(3) 0.974(3) 0.051(12) Uiso 1 1 d D . .
O4 O 0.7174(4) 0.5865(3) 1.0650(3) 0.0522(7) Uani 1 1 d D . .
H4A H 0.629(4) 0.605(4) 1.019(4) 0.072(16) Uiso 1 1 d D . .
H4B H 0.708(6) 0.5151(17) 1.071(5) 0.077(18) Uiso 1 1 d D . .
N1 N 0.7500 0.9131(3) 0.7500 0.0279(8) Uani 1 2 d S . .
N2 N 0.7500 1.5230(3) 0.7500 0.0310(9) Uani 1 2 d S . .
C1 C 0.8187(4) 0.9740(3) 0.8464(3) 0.0341(8) Uani 1 1 d . . .
H1A H 0.8663 0.9338 0.9146 0.041 Uiso 1 1 calc R . .
C2 C 0.8224(4) 1.0924(3) 0.8497(3) 0.0343(8) Uani 1 1 d . . .
H2A H 0.8730 1.1305 0.9183 0.041 Uiso 1 1 calc R . .
C3 C 0.7500 1.1552(4) 0.7500 0.0286(10) Uani 1 2 d S . .
C4 C 0.7500 1.2819(4) 0.7500 0.0290(10) Uani 1 2 d S . .
C5 C 0.9022(4) 1.3445(3) 0.7719(3) 0.0363(8) Uani 1 1 d . . .
H5A H 1.0071 1.3064 0.7879 0.044 Uiso 1 1 calc R . .
C6 C 0.8969(4) 1.4626(3) 0.7697(3) 0.0351(8) Uani 1 1 d . . .
H6A H 1.0006 1.5030 0.7826 0.042 Uiso 1 1 calc R . .
C7 C 0.3692(4) 0.7236(3) 0.8622(3) 0.0280(7) Uani 1 1 d . . .
C8 C 0.3068(4) 0.8352(3) 0.8019(3) 0.0253(7) Uani 1 1 d . . .
C9 C 0.3597(4) 0.9399(3) 0.8542(3) 0.0372(9) Uani 1 1 d . . .
H9A H 0.4340 0.9403 0.9248 0.045 Uiso 1 1 calc R . .
C10 C 0.3040(5) 1.0430(3) 0.8031(4) 0.0461(10) Uani 1 1 d D . .
H10A H 0.341(4) 1.112(2) 0.844(3) 0.046(11) 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
Mn 0.0247(4) 0.0203(4) 0.0346(4) 0.000 0.0012(3) 0.000
O1 0.0204(12) 0.0435(14) 0.0410(14) 0.0076(11) 0.0014(10) 0.0044(10)
O2 0.0265(13) 0.0441(15) 0.074(2) 0.0252(14) 0.0062(13) -0.0001(11)
O3 0.0289(12) 0.0334(13) 0.0357(14) 0.0063(11) 0.0017(10) 0.0004(10)
O4 0.0412(17) 0.060(2) 0.0553(19) 0.0224(16) -0.0017(14) -0.0029(15)
N1 0.026(2) 0.0253(18) 0.033(2) 0.000 0.0041(17) 0.000
N2 0.030(2) 0.0221(18) 0.041(2) 0.000 0.0000(18) 0.000
C1 0.041(2) 0.0273(17) 0.033(2) 0.0038(15) -0.0027(16) 0.0034(15)
C2 0.043(2) 0.0263(16) 0.033(2) -0.0047(15) -0.0035(16) -0.0024(15)
C3 0.030(2) 0.021(2) 0.035(3) 0.000 0.005(2) 0.000
C4 0.034(2) 0.022(2) 0.032(3) 0.000 0.004(2) 0.000
C5 0.0335(19) 0.0255(17) 0.050(2) -0.0005(16) -0.0015(16) 0.0045(14)
C6 0.0284(18) 0.0279(17) 0.049(2) -0.0028(16) 0.0005(16) -0.0004(14)
C7 0.0276(17) 0.0298(17) 0.0266(18) -0.0008(14) 0.0010(13) 0.0029(14)
C8 0.0210(16) 0.0266(16) 0.0289(18) -0.0001(13) 0.0070(13) 0.0000(12)
C9 0.0321(19) 0.038(2) 0.042(2) -0.0124(16) 0.0049(16) -0.0070(15)
C10 0.045(2) 0.0261(18) 0.068(3) -0.0134(17) 0.0158(19) -0.0063(16)

_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
Mn O1 2.196(2) 2_656 ?
Mn O1 2.196(2) . ?
Mn O3 2.203(2) . ?
Mn O3 2.203(2) 2_656 ?
Mn N1 2.252(4) . ?
Mn N2 2.268(4) 1_545 ?
O1 C7 1.262(4) . ?
O2 C7 1.245(4) . ?
N1 C1 1.343(4) . ?
N1 C1 1.343(4) 2_656 ?
N2 C6 1.339(4) 2_656 ?
N2 C6 1.339(4) . ?
N2 Mn 2.268(4) 1_565 ?
C1 C2 1.373(4) . ?
C2 C3 1.392(4) . ?
C3 C2 1.392(4) 2_656 ?
C3 C4 1.468(6) . ?
C4 C5 1.390(4) . ?
C4 C5 1.390(4) 2_656 ?
C5 C6 1.369(4) . ?
C7 C8 1.515(4) . ?
C8 C8 1.387(6) 2_556 ?
C8 C9 1.391(4) . ?
C9 C10 1.375(5) . ?
C10 C10 1.382(8) 2_556 ?

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
O1 Mn O1 172.73(12) 2_656 . ?
O1 Mn O3 92.91(9) 2_656 . ?
O1 Mn O3 86.99(8) . . ?
O1 Mn O3 86.99(8) 2_656 2_656 ?
O1 Mn O3 92.91(9) . 2_656 ?
O3 Mn O3 178.45(12) . 2_656 ?
O1 Mn N1 93.64(6) 2_656 . ?
O1 Mn N1 93.64(6) . . ?
O3 Mn N1 90.77(6) . . ?
O3 Mn N1 90.77(6) 2_656 . ?
O1 Mn N2 86.36(6) 2_656 1_545 ?
O1 Mn N2 86.36(6) . 1_545 ?
O3 Mn N2 89.23(6) . 1_545 ?
O3 Mn N2 89.23(6) 2_656 1_545 ?
N1 Mn N2 180.000(1) . 1_545 ?
C7 O1 Mn 136.0(2) . . ?
C1 N1 C1 116.6(4) . 2_656 ?
C1 N1 Mn 121.68(19) . . ?
C1 N1 Mn 121.68(19) 2_656 . ?
C6 N2 C6 117.0(4) 2_656 . ?
C6 N2 Mn 121.49(19) 2_656 1_565 ?
C6 N2 Mn 121.49(19) . 1_565 ?
N1 C1 C2 123.5(3) . . ?
C1 C2 C3 119.7(3) . . ?
C2 C3 C2 116.9(4) 2_656 . ?
C2 C3 C4 121.5(2) 2_656 . ?
C2 C3 C4 121.5(2) . . ?
C5 C4 C5 117.1(4) . 2_656 ?
C5 C4 C3 121.5(2) . . ?
C5 C4 C3 121.5(2) 2_656 . ?
C6 C5 C4 119.6(3) . . ?
N2 C6 C5 123.3(3) . . ?
O2 C7 O1 124.6(3) . . ?
O2 C7 C8 117.8(3) . . ?
O1 C7 C8 117.6(3) . . ?
C8 C8 C9 119.2(2) 2_556 . ?
C8 C8 C7 121.39(17) 2_556 . ?
C9 C8 C7 119.4(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C10 119.7(2) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063

#=========END

data_2
_database_code_CSD               190375

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18.50 H15 Mn N2 O5'
_chemical_formula_sum            'C18.50 H15 Mn N2 O5'
_chemical_formula_weight         400.26

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           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   10.116(2)
_cell_length_b                   11.562(2)
_cell_length_c                   16.084(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.99(3)
_cell_angle_gamma                90.00
_cell_volume                     1833.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4121
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.52

_exptl_crystal_description       rhombic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .6883
_exptl_absorpt_correction_T_max  1.0000

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8646
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3990
_reflns_number_gt                2799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1155P)^2^+1.1859P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3990
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_r_factor_ref          0.0887
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Mn Mn 0.38064(5) 0.72302(5) 0.83376(3) 0.0353(2) Uani 1 1 d . . .
O1 O 0.5794(3) 0.7181(2) 0.91545(18) 0.0448(6) Uani 1 1 d . . .
O2 O 0.6580(3) 0.7274(3) 0.80010(18) 0.0513(7) Uani 1 1 d . . .
O3 O 1.2931(3) 0.7094(3) 0.9537(2) 0.0653(10) Uani 1 1 d . . .
O4 O 1.1587(3) 0.7189(3) 0.82807(18) 0.0528(8) Uani 1 1 d . . .
O5 O 0.0000 0.5154(12) 0.7500 0.134(4) Uani 0.63 2 d SP . .
O6 O 0.0000 -0.0789(18) 0.7500 0.196(7) Uani 0.63 2 d SP . .
O7 O 0.0000 0.177(3) 0.7500 0.155(15) Uani 0.25 2 d SP . .
O8 O 1.133(4) 0.992(3) 1.023(3) 0.229(17) Uiso 0.25 1 d P . .
N1 N 0.3875(3) 0.5275(3) 0.8260(2) 0.0433(7) Uani 1 1 d . . .
N2 N 0.3849(3) -0.0840(3) 0.8334(2) 0.0477(8) Uani 1 1 d . . .
C1 C 0.4766(4) 0.4655(4) 0.8831(3) 0.0510(10) Uani 1 1 d . . .
H1A H 0.5418 0.5053 0.9228 0.061 Uiso 1 1 calc R . .
C2 C 0.4775(4) 0.3490(4) 0.8866(3) 0.0506(10) Uani 1 1 d . . .
H2A H 0.5414 0.3108 0.9281 0.061 Uiso 1 1 calc R . .
C3 C 0.3836(4) 0.2866(3) 0.8283(2) 0.0409(8) Uani 1 1 d . . .
C4 C 0.2910(5) 0.3492(4) 0.7689(3) 0.0632(13) Uani 1 1 d . . .
H4A H 0.2254 0.3114 0.7283 0.076 Uiso 1 1 calc R . .
C5 C 0.2969(5) 0.4666(4) 0.7707(3) 0.0660(14) Uani 1 1 d . . .
H5A H 0.2333 0.5070 0.7304 0.079 Uiso 1 1 calc R . .
C6 C 0.3834(4) 0.1595(3) 0.8307(2) 0.0427(8) Uani 1 1 d . . .
C7 C 0.4757(8) 0.1005(5) 0.8841(5) 0.140(4) Uani 1 1 d . . .
H7A H 0.5433 0.1395 0.9226 0.168 Uiso 1 1 calc R . .
C8 C 0.4738(8) -0.0192(5) 0.8840(5) 0.123(4) Uani 1 1 d . . .
H8A H 0.5418 -0.0566 0.9233 0.148 Uiso 1 1 calc R . .
C9 C 0.2986(8) -0.0235(5) 0.7815(6) 0.143(4) Uani 1 1 d . . .
H9A H 0.2336 -0.0636 0.7419 0.171 Uiso 1 1 calc R . .
C10 C 0.2921(8) 0.0948(5) 0.7782(6) 0.144(4) Uani 1 1 d . . .
H10A H 0.2228 0.1305 0.7388 0.173 Uiso 1 1 calc R . .
C11 C 0.8157(3) 0.6933(3) 0.9302(2) 0.0362(8) Uani 1 1 d . . .
C12 C 0.8346(4) 0.6592(5) 1.0145(3) 0.0556(11) Uani 1 1 d . . .
H12A H 0.7598 0.6501 1.0385 0.067 Uiso 1 1 calc R . .
C13 C 0.9622(4) 0.6389(5) 1.0630(3) 0.0679(15) Uani 1 1 d . . .
H13A H 0.9739 0.6139 1.1191 0.081 Uiso 1 1 calc R . .
C14 C 1.0739(4) 0.6558(5) 1.0277(3) 0.0616(13) Uani 1 1 d . . .
H14A H 1.1609 0.6443 1.0608 0.074 Uiso 1 1 calc R . .
C15 C 1.0565(4) 0.6892(4) 0.9446(2) 0.0433(9) Uani 1 1 d . . .
C16 C 0.9264(3) 0.7053(3) 0.8952(2) 0.0375(8) Uani 1 1 d . . .
H16A H 0.9144 0.7244 0.8378 0.045 Uiso 1 1 calc R . .
C17 C 0.6743(3) 0.7141(3) 0.8778(2) 0.0346(7) Uani 1 1 d . . .
C18 C 1.1773(4) 0.7067(3) 0.9066(3) 0.0440(9) Uani 1 1 d . . .
C19 C 1.030(3) 0.954(3) 1.119(3) 0.139(16) Uani 0.25 1 d P . .
C20 C 1.0000 1.0000 1.0000 0.101(8) Uani 0.50 2 d SP . .

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
Mn 0.0250(3) 0.0393(4) 0.0410(3) -0.0005(2) 0.0060(2) 0.0005(2)
O1 0.0255(11) 0.0577(17) 0.0516(15) 0.0015(13) 0.0093(10) 0.0004(11)
O2 0.0376(14) 0.073(2) 0.0402(14) -0.0023(13) 0.0024(11) 0.0065(13)
O3 0.0256(13) 0.117(3) 0.0517(17) 0.0087(17) 0.0041(12) -0.0018(15)
O4 0.0310(13) 0.085(2) 0.0439(15) 0.0025(14) 0.0116(11) -0.0032(13)
O5 0.110(9) 0.139(11) 0.153(12) 0.000 0.029(8) 0.000
O6 0.181(16) 0.165(16) 0.26(2) 0.000 0.080(15) 0.000
O7 0.051(14) 0.15(3) 0.27(5) 0.000 0.05(2) 0.000
N1 0.0401(16) 0.0387(16) 0.0492(18) -0.0006(13) 0.0061(14) 0.0012(13)
N2 0.0433(17) 0.0453(19) 0.0521(19) 0.0009(15) 0.0058(15) 0.0023(14)
C1 0.049(2) 0.041(2) 0.057(2) 0.0000(18) -0.0015(19) -0.0033(17)
C2 0.045(2) 0.045(2) 0.055(2) 0.0029(18) -0.0031(18) 0.0012(17)
C3 0.042(2) 0.0349(18) 0.045(2) -0.0013(15) 0.0094(16) 0.0002(15)
C4 0.071(3) 0.039(2) 0.063(3) 0.000(2) -0.019(2) -0.005(2)
C5 0.071(3) 0.040(2) 0.070(3) 0.001(2) -0.019(2) 0.002(2)
C6 0.0414(19) 0.041(2) 0.045(2) -0.0008(16) 0.0077(16) 0.0023(16)
C7 0.145(7) 0.045(3) 0.168(7) -0.008(4) -0.100(6) 0.004(4)
C8 0.124(6) 0.040(3) 0.154(7) -0.001(3) -0.080(5) 0.007(3)
C9 0.137(6) 0.046(3) 0.180(8) -0.006(4) -0.103(6) 0.003(4)
C10 0.135(6) 0.048(3) 0.181(8) 0.004(4) -0.111(6) -0.002(4)
C11 0.0252(15) 0.0408(19) 0.0414(18) -0.0009(14) 0.0053(13) 0.0006(13)
C12 0.0335(19) 0.090(3) 0.045(2) 0.010(2) 0.0130(16) 0.000(2)
C13 0.041(2) 0.121(5) 0.041(2) 0.020(2) 0.0077(17) 0.007(2)
C14 0.0295(18) 0.109(4) 0.046(2) 0.013(2) 0.0066(16) 0.007(2)
C15 0.0275(17) 0.061(2) 0.0413(19) 0.0003(17) 0.0067(14) 0.0021(15)
C16 0.0287(16) 0.046(2) 0.0375(17) -0.0002(14) 0.0057(13) -0.0011(14)
C17 0.0255(15) 0.0308(17) 0.0457(19) -0.0009(14) 0.0042(13) -0.0023(12)
C18 0.0255(16) 0.053(2) 0.053(2) 0.0007(17) 0.0062(15) 0.0011(15)
C19 0.10(2) 0.071(18) 0.22(4) -0.03(2) -0.02(3) 0.007(16)
C20 0.065(9) 0.045(8) 0.160(18) -0.062(10) -0.044(10) 0.024(7)

_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
Mn O2 2.101(3) 2_656 ?
Mn O1 2.142(3) . ?
Mn O4 2.227(3) 1_455 ?
Mn N2 2.232(4) 1_565 ?
Mn N1 2.266(3) . ?
Mn O3 2.302(3) 1_455 ?
Mn C18 2.592(4) 1_455 ?
O1 C17 1.245(4) . ?
O2 C17 1.234(5) . ?
O2 Mn 2.101(3) 2_656 ?
O3 C18 1.245(5) . ?
O3 Mn 2.302(3) 1_655 ?
O4 C18 1.242(5) . ?
O4 Mn 2.227(3) 1_655 ?
O8 C20 1.325(4) . ?
N1 C5 1.326(5) . ?
N1 C1 1.342(5) . ?
N2 C9 1.273(6) . ?
N2 C8 1.304(6) . ?
N2 Mn 2.232(4) 1_545 ?
C1 C2 1.348(6) . ?
C2 C3 1.379(5) . ?
C3 C4 1.383(5) . ?
C3 C6 1.469(6) . ?
C4 C5 1.359(6) . ?
C6 C7 1.309(6) . ?
C6 C10 1.332(6) . ?
C7 C8 1.384(8) . ?
C9 C10 1.370(8) . ?
C11 C16 1.369(5) . ?
C11 C12 1.382(6) . ?
C11 C17 1.507(4) . ?
C12 C13 1.371(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.364(6) . ?
C15 C16 1.389(5) . ?
C15 C18 1.498(5) . ?
C18 Mn 2.592(4) 1_655 ?
C19 C20 1.497(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
O2 Mn O1 124.22(11) 2_656 . ?
O2 Mn O4 90.26(12) 2_656 1_455 ?
O1 Mn O4 145.46(11) . 1_455 ?
O2 Mn N2 88.43(12) 2_656 1_565 ?
O1 Mn N2 90.68(11) . 1_565 ?
O4 Mn N2 92.35(12) 1_455 1_565 ?
O2 Mn N1 88.20(12) 2_656 . ?
O1 Mn N1 88.36(11) . . ?
O4 Mn N1 91.12(12) 1_455 . ?
N2 Mn N1 175.17(12) 1_565 . ?
O2 Mn O3 147.43(11) 2_656 1_455 ?
O1 Mn O3 88.22(10) . 1_455 ?
O4 Mn O3 57.25(10) 1_455 1_455 ?
N2 Mn O3 94.68(13) 1_565 1_455 ?
N1 Mn O3 90.02(13) . 1_455 ?
O2 Mn C18 118.75(12) 2_656 1_455 ?
O1 Mn C18 116.86(12) . 1_455 ?
O4 Mn C18 28.61(11) 1_455 1_455 ?
N2 Mn C18 95.25(12) 1_565 1_455 ?
N1 Mn C18 89.40(12) . 1_455 ?
O3 Mn C18 28.69(11) 1_455 1_455 ?
C17 O1 Mn 115.0(2) . . ?
C17 O2 Mn 171.0(3) . 2_656 ?
C18 O3 Mn 88.7(3) . 1_655 ?
C18 O4 Mn 92.3(2) . 1_655 ?
C5 N1 C1 115.6(4) . . ?
C5 N1 Mn 122.8(3) . . ?
C1 N1 Mn 121.3(3) . . ?
C9 N2 C8 111.6(5) . . ?
C9 N2 Mn 122.7(3) . 1_545 ?
C8 N2 Mn 125.7(3) . 1_545 ?
N1 C1 C2 124.0(4) . . ?
C1 C2 C3 119.9(4) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C6 120.7(3) . . ?
C4 C3 C6 122.5(3) . . ?
C5 C4 C3 119.3(4) . . ?
N1 C5 C4 124.4(4) . . ?
C7 C6 C10 114.4(5) . . ?
C7 C6 C3 122.2(4) . . ?
C10 C6 C3 123.4(4) . . ?
C6 C7 C8 120.9(5) . . ?
N2 C8 C7 125.6(5) . . ?
N2 C9 C10 126.4(5) . . ?
C6 C10 C9 121.1(5) . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C17 121.0(3) . . ?
C12 C11 C17 119.9(3) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 119.5(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 C18 120.1(3) . . ?
C16 C15 C18 120.2(4) . . ?
C11 C16 C15 120.5(3) . . ?
O2 C17 O1 123.1(3) . . ?
O2 C17 C11 118.7(3) . . ?
O1 C17 C11 118.2(3) . . ?
O4 C18 O3 121.6(4) . . ?
O4 C18 C15 118.6(3) . . ?
O3 C18 C15 119.8(4) . . ?
O4 C18 Mn 59.1(2) . 1_655 ?
O3 C18 Mn 62.6(2) . 1_655 ?
C15 C18 Mn 175.6(3) . 1_655 ?
O8 C20 C19 77(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 Mn O1 C17 -2.3(3) 2_656 . . . ?
O4 Mn O1 C17 174.0(2) 1_455 . . . ?
N2 Mn O1 C17 -90.8(3) 1_565 . . . ?
N1 Mn O1 C17 84.4(3) . . . . ?
O3 Mn O1 C17 174.5(3) 1_455 . . . ?
C18 Mn O1 C17 172.9(2) 1_455 . . . ?
O2 Mn N1 C5 -44.5(4) 2_656 . . . ?
O1 Mn N1 C5 -168.8(4) . . . . ?
O4 Mn N1 C5 45.7(4) 1_455 . . . ?
N2 Mn N1 C5 -90.3(13) 1_565 . . . ?
O3 Mn N1 C5 102.9(4) 1_455 . . . ?
C18 Mn N1 C5 74.3(4) 1_455 . . . ?
O2 Mn N1 C1 142.0(3) 2_656 . . . ?
O1 Mn N1 C1 17.7(3) . . . . ?
O4 Mn N1 C1 -127.8(3) 1_455 . . . ?
N2 Mn N1 C1 96.3(13) 1_565 . . . ?
O3 Mn N1 C1 -70.5(3) 1_455 . . . ?
C18 Mn N1 C1 -99.2(3) 1_455 . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
Mn N1 C1 C2 173.7(4) . . . . ?
N1 C1 C2 C3 0.7(7) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C6 179.6(4) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C6 C3 C4 C5 179.8(5) . . . . ?
C1 N1 C5 C4 -0.4(8) . . . . ?
Mn N1 C5 C4 -174.2(5) . . . . ?
C3 C4 C5 N1 0.5(9) . . . . ?
C2 C3 C6 C7 -4.0(8) . . . . ?
C4 C3 C6 C7 176.3(7) . . . . ?
C2 C3 C6 C10 177.4(7) . . . . ?
C4 C3 C6 C10 -2.4(8) . . . . ?
C10 C6 C7 C8 -0.4(13) . . . . ?
C3 C6 C7 C8 -179.1(8) . . . . ?
C9 N2 C8 C7 1.2(14) . . . . ?
Mn N2 C8 C7 -179.5(8) 1_545 . . . ?
C6 C7 C8 N2 0.0(17) . . . . ?
C8 N2 C9 C10 -2.2(15) . . . . ?
Mn N2 C9 C10 178.4(9) 1_545 . . . ?
C7 C6 C10 C9 -0.6(14) . . . . ?
C3 C6 C10 C9 178.2(9) . . . . ?
N2 C9 C10 C6 2.1(19) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
C17 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 1.8(9) . . . . ?
C12 C13 C14 C15 -1.9(9) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C13 C14 C15 C18 -179.7(5) . . . . ?
C12 C11 C16 C15 -3.2(6) . . . . ?
C17 C11 C16 C15 178.1(3) . . . . ?
C14 C15 C16 C11 3.1(6) . . . . ?
C18 C15 C16 C11 -177.8(4) . . . . ?
Mn O2 C17 O1 -78.4(17) 2_656 . . . ?
Mn O2 C17 C11 102.2(16) 2_656 . . . ?
Mn O1 C17 O2 9.3(5) . . . . ?
Mn O1 C17 C11 -171.4(2) . . . . ?
C16 C11 C17 O2 9.4(5) . . . . ?
C12 C11 C17 O2 -169.3(4) . . . . ?
C16 C11 C17 O1 -170.0(3) . . . . ?
C12 C11 C17 O1 11.3(5) . . . . ?
Mn O4 C18 O3 4.8(4) 1_655 . . . ?
Mn O4 C18 C15 -175.6(3) 1_655 . . . ?
Mn O3 C18 O4 -4.6(4) 1_655 . . . ?
Mn O3 C18 C15 175.8(3) 1_655 . . . ?
C14 C15 C18 O4 168.6(4) . . . . ?
C16 C15 C18 O4 -10.4(6) . . . . ?
C14 C15 C18 O3 -11.7(7) . . . . ?
C16 C15 C18 O3 169.2(4) . . . . ?
C14 C15 C18 Mn 110(4) . . . 1_655 ?
C16 C15 C18 Mn -69(4) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.085

#=========END

data_3
_database_code_CSD               190376

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18 H12 Mn N2 O4'
_chemical_formula_sum            'C18 H12 Mn N2 O4'
_chemical_formula_weight         375.24

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3349(7)
_cell_length_b                   10.3142(8)
_cell_length_c                   11.4065(8)
_cell_angle_alpha                92.0230(10)
_cell_angle_beta                 112.8640(10)
_cell_angle_gamma                116.479(2)
_cell_volume                     876.36(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2512
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.05

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             382
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .6385
_exptl_absorpt_correction_T_max  1.0000

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4558
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3066
_reflns_number_gt                2313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0802P)^2^+0.6290P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3066
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_r_factor_ref          0.0791
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Mn Mn 2.49672(8) 0.37241(6) 1.35059(5) 0.0333(2) Uani 1 1 d . . .
N1 N 2.2870(5) 0.3718(4) 1.1615(4) 0.0490(9) Uani 1 1 d . . .
N2 N 1.6946(5) 0.3548(4) 0.5337(3) 0.0466(9) Uani 1 1 d . . .
O1 O 2.4088(5) 0.1268(4) 1.2540(4) 0.0634(10) Uani 1 1 d . . .
O2 O 2.5981(4) 0.3229(3) 1.2209(3) 0.0579(9) Uani 1 1 d . . .
O3 O 2.6606(4) 0.6046(3) 1.3839(3) 0.0518(8) Uani 1 1 d . . .
O4 O 2.6890(4) 0.6923(3) 1.5767(3) 0.0521(8) Uani 1 1 d . . .
C1 C 2.3384(8) 0.4651(7) 1.0927(6) 0.094(2) Uani 1 1 d . . .
H1A H 2.4584 0.5396 1.1305 0.113 Uiso 1 1 calc R . .
C2 C 2.2288(7) 0.4616(7) 0.9689(6) 0.095(2) Uani 1 1 d . . .
H2B H 2.2757 0.5323 0.9264 0.114 Uiso 1 1 calc R . .
C3 C 2.0514(6) 0.3551(5) 0.9078(4) 0.0471(11) Uani 1 1 d . . .
C4 C 1.9980(8) 0.2574(8) 0.9783(6) 0.105(3) Uani 1 1 d . . .
H4A H 1.8796 0.1798 0.9413 0.125 Uiso 1 1 calc R . .
C5 C 2.1154(7) 0.2703(7) 1.1039(6) 0.093(2) Uani 1 1 d . . .
H5A H 2.0708 0.2038 1.1502 0.112 Uiso 1 1 calc R . .
C6 C 1.9286(6) 0.3507(5) 0.7768(4) 0.0462(11) Uani 1 1 d . . .
C7 C 1.9830(6) 0.4674(6) 0.7178(5) 0.0559(13) Uani 1 1 d . . .
H7A H 2.1000 0.5473 0.7594 0.067 Uiso 1 1 calc R . .
C8 C 1.8647(6) 0.4647(6) 0.5991(5) 0.0560(13) Uani 1 1 d . . .
H8A H 1.9050 0.5438 0.5617 0.067 Uiso 1 1 calc R . .
C9 C 1.6462(7) 0.2417(6) 0.5877(5) 0.0608(14) Uani 1 1 d . . .
H9A H 1.5298 0.1614 0.5420 0.073 Uiso 1 1 calc R . .
C10 C 1.7544(6) 0.2336(5) 0.7059(5) 0.0585(13) Uani 1 1 d . . .
H10A H 1.7114 0.1504 0.7382 0.070 Uiso 1 1 calc R . .
C11 C 2.4637(11) 0.1111(8) 0.9737(6) 0.099(2) Uani 1 1 d . . .
H11A H 2.4391 0.1879 0.9539 0.119 Uiso 1 1 calc R . .
C12 C 2.5017(6) 0.0880(5) 1.0962(4) 0.0449(10) Uani 1 1 d . . .
C13 C 2.5392(11) -0.0229(8) 1.1219(6) 0.100(2) Uani 1 1 d . . .
H13A H 2.5674 -0.0402 1.2053 0.120 Uiso 1 1 calc R . .
C14 C 2.5019(6) 0.1836(5) 1.1974(4) 0.0438(10) Uani 1 1 d . . .
C15 C 2.9323(7) 0.9810(5) 1.5902(5) 0.0530(12) Uani 1 1 d . . .
H15A H 2.8871 0.9688 1.6513 0.064 Uiso 1 1 calc R . .
C16 C 2.8672(6) 0.8586(4) 1.4906(4) 0.0399(10) Uani 1 1 d . . .
C17 C 2.9365(7) 0.8796(5) 1.4010(5) 0.0524(12) Uani 1 1 d . . .
H17A H 2.8940 0.7986 1.3339 0.063 Uiso 1 1 calc R . .
C18 C 2.7269(5) 0.7071(4) 1.4822(4) 0.0389(9) Uani 1 1 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
Mn 0.0335(4) 0.0298(3) 0.0268(3) 0.0043(2) 0.0103(3) 0.0111(3)
N1 0.041(2) 0.051(2) 0.041(2) 0.0157(18) 0.0104(18) 0.0182(18)
N2 0.047(2) 0.045(2) 0.037(2) 0.0124(17) 0.0128(18) 0.0201(18)
O1 0.081(2) 0.0417(18) 0.068(2) 0.0073(16) 0.050(2) 0.0176(17)
O2 0.062(2) 0.0408(18) 0.064(2) 0.0007(15) 0.0369(18) 0.0147(16)
O3 0.0548(19) 0.0292(15) 0.0421(17) 0.0040(13) 0.0144(15) 0.0049(14)
O4 0.0511(19) 0.0477(18) 0.0535(19) 0.0149(15) 0.0327(16) 0.0138(15)
C1 0.050(3) 0.086(4) 0.061(4) 0.043(3) -0.007(3) -0.007(3)
C2 0.054(3) 0.086(4) 0.063(4) 0.045(3) -0.002(3) -0.007(3)
C3 0.040(2) 0.053(3) 0.044(2) 0.022(2) 0.016(2) 0.021(2)
C4 0.044(3) 0.106(5) 0.079(4) 0.060(4) -0.001(3) -0.006(3)
C5 0.053(3) 0.103(5) 0.065(4) 0.057(4) 0.008(3) 0.008(3)
C6 0.043(2) 0.050(3) 0.038(2) 0.013(2) 0.013(2) 0.023(2)
C7 0.032(2) 0.060(3) 0.057(3) 0.026(2) 0.013(2) 0.014(2)
C8 0.040(3) 0.061(3) 0.055(3) 0.028(2) 0.015(2) 0.020(2)
C9 0.046(3) 0.049(3) 0.052(3) 0.013(2) 0.005(2) 0.011(2)
C10 0.047(3) 0.052(3) 0.053(3) 0.024(2) 0.010(2) 0.017(2)
C11 0.162(7) 0.111(5) 0.068(4) 0.026(4) 0.050(5) 0.103(6)
C12 0.048(3) 0.035(2) 0.051(3) 0.004(2) 0.027(2) 0.016(2)
C13 0.169(7) 0.121(6) 0.051(3) 0.020(4) 0.048(4) 0.106(6)
C14 0.047(3) 0.039(2) 0.040(2) 0.0053(19) 0.019(2) 0.017(2)
C15 0.067(3) 0.038(2) 0.049(3) 0.004(2) 0.040(3) 0.010(2)
C16 0.043(2) 0.033(2) 0.038(2) 0.0094(18) 0.021(2) 0.0120(18)
C17 0.066(3) 0.032(2) 0.049(3) -0.0023(19) 0.036(2) 0.008(2)
C18 0.035(2) 0.031(2) 0.040(2) 0.0084(18) 0.0125(19) 0.0123(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
Mn O4 2.065(3) 2_:68 ?
Mn O3 2.106(3) . ?
Mn O2 2.193(3) . ?
Mn N2 2.266(4) 1_656 ?
Mn N1 2.278(4) . ?
Mn O1 2.356(3) . ?
Mn C14 2.600(4) . ?
N1 C1 1.306(6) . ?
N1 C5 1.316(6) . ?
N2 C9 1.320(6) . ?
N2 C8 1.334(6) . ?
N2 Mn 2.266(4) 1_454 ?
O1 C14 1.235(5) . ?
O2 C14 1.256(5) . ?
O3 C18 1.246(5) . ?
O4 C18 1.253(5) . ?
O4 Mn 2.065(3) 2_:68 ?
C1 C2 1.372(7) . ?
C2 C3 1.364(7) . ?
C3 C4 1.354(7) . ?
C3 C6 1.472(6) . ?
C4 C5 1.381(7) . ?
C6 C10 1.384(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.364(6) . ?
C9 C10 1.366(7) . ?
C11 C12 1.360(8) . ?
C11 C13 1.379(8) 2_:57 ?
C12 C13 1.349(7) . ?
C12 C14 1.490(6) . ?
C13 C11 1.379(8) 2_:57 ?
C15 C16 1.390(6) . ?
C15 C17 1.379(6) 2_;78 ?
C16 C17 1.384(6) . ?
C16 C18 1.494(6) . ?
C17 C15 1.379(6) 2_;78 ?

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 Mn O3 116.31(13) 2_:68 . ?
O4 Mn O2 151.01(13) 2_:68 . ?
O3 Mn O2 91.57(12) . . ?
O4 Mn N2 90.89(13) 2_:68 1_656 ?
O3 Mn N2 94.22(13) . 1_656 ?
O2 Mn N2 94.97(14) . 1_656 ?
O4 Mn N1 88.18(13) 2_:68 . ?
O3 Mn N1 89.80(13) . . ?
O2 Mn N1 83.94(14) . . ?
N2 Mn N1 175.86(13) 1_656 . ?
O4 Mn O1 95.09(12) 2_:68 . ?
O3 Mn O1 148.54(13) . . ?
O2 Mn O1 57.07(11) . . ?
N2 Mn O1 86.79(13) 1_656 . ?
N1 Mn O1 89.28(14) . . ?
O4 Mn C14 122.73(14) 2_:68 . ?
O3 Mn C14 120.39(14) . . ?
O2 Mn C14 28.82(12) . . ?
N2 Mn C14 92.45(14) 1_656 . ?
N1 Mn C14 84.66(14) . . ?
O1 Mn C14 28.33(12) . . ?
C1 N1 C5 114.8(4) . . ?
C1 N1 Mn 119.5(3) . . ?
C5 N1 Mn 125.0(3) . . ?
C9 N2 C8 115.9(4) . . ?
C9 N2 Mn 122.4(3) . 1_454 ?
C8 N2 Mn 121.5(3) . 1_454 ?
C14 O1 Mn 86.8(3) . . ?
C14 O2 Mn 93.9(3) . . ?
C18 O3 Mn 129.2(3) . . ?
C18 O4 Mn 150.7(3) . 2_:68 ?
N1 C1 C2 125.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 C6 123.2(4) . . ?
C2 C3 C6 122.0(4) . . ?
C3 C4 C5 121.5(5) . . ?
N1 C5 C4 123.5(5) . . ?
C10 C6 C7 116.1(4) . . ?
C10 C6 C3 123.0(4) . . ?
C7 C6 C3 120.9(4) . . ?
C8 C7 C6 120.1(4) . . ?
N2 C8 C7 123.6(4) . . ?
N2 C9 C10 124.9(4) . . ?
C9 C10 C6 119.3(4) . . ?
C12 C11 C13 121.3(6) . 2_:57 ?
C13 C12 C11 117.7(5) . . ?
C13 C12 C14 121.9(4) . . ?
C11 C12 C14 120.3(4) . . ?
C12 C13 C11 121.0(6) . 2_:57 ?
O1 C14 O2 121.9(4) . . ?
O1 C14 C12 120.7(4) . . ?
O2 C14 C12 117.5(4) . . ?
O1 C14 Mn 64.8(2) . . ?
O2 C14 Mn 57.3(2) . . ?
C12 C14 Mn 172.1(3) . . ?
C16 C15 C17 120.3(4) . 2_;78 ?
C15 C16 C17 118.8(4) . . ?
C15 C16 C18 120.4(4) . . ?
C17 C16 C18 120.9(4) . . ?
C16 C17 C15 120.9(4) . 2_;78 ?
O3 C18 O4 125.1(4) . . ?
O3 C18 C16 117.7(4) . . ?
O4 C18 C16 117.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077

#===END