# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_section_title              
;A trimanganese cluster-based 2D layer
framework with facile single-crystal-to-single-crystal
transformation to afford a 1D chain structure
;
_publ_contact_author_name        'Cheng-Bing Ma'
_publ_contact_author_email       MCB@FJIRSM.AC.CN
loop_
_publ_author_name
'Cheng-Bing Ma'
'Hui Chen'
'Chang-Neng Chen'
'Ming-Qiang Hu'
'Qiutian Liu'
'Mei Wang'
'Chun-Xia Zhang'
# Attachment 'CIF_TO_CEC.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 751446'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 Mn3 N4 O14'
_chemical_formula_weight         1005.56

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                   9.782(2)
_cell_length_b                   13.609(3)
_cell_length_c                   17.742(3)
_cell_angle_alpha                68.476(6)
_cell_angle_beta                 82.789(7)
_cell_angle_gamma                71.747(5)
_cell_volume                     2086.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4735
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .790
_exptl_absorpt_correction_T_max  .910

_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  'Bruker P4'
_diffrn_measurement_method       '\w 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            16444
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9451
_reflns_number_gt                7571
_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^)+(0.0952P)^2^+1.0369P] 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_number_reflns         9451
_refine_ls_number_parameters     589
_refine_ls_number_restraints     6
_refine_ls_R_factor_ref          0.0675
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.011
_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 0.92132(5) 0.77268(4) 0.44883(3) 0.02835(13) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.5000 0.5000 0.02593(15) Uani 1 2 d S . .
Mn3 Mn 0.55574(5) 0.79466(4) -0.07384(3) 0.03148(14) Uani 1 1 d . . .
Mn4 Mn 0.5000 1.0000 0.0000 0.03077(16) Uani 1 2 d S . .
O1 O 0.8269(2) 0.63891(18) 0.52063(14) 0.0348(5) Uani 1 1 d . . .
O2 O 0.6416(3) 0.7877(2) 0.48369(16) 0.0449(6) Uani 1 1 d . . .
O1W O 0.9685(7) 0.3964(5) 0.0454(5) 0.210(4) Uani 1 1 d D . .
H1WA H 0.9856 0.4593 0.0187 0.050 Uiso 1 1 d RD . .
H1WB H 1.0196 0.3257 0.0697 0.050 Uiso 1 1 d RD . .
O2W O 0.7283(11) 0.3608(8) 0.1236(6) 0.291(6) Uani 1 1 d D . .
H2WA H 0.7075 0.3143 0.1084 0.050 Uiso 1 1 d RD . .
H2WB H 0.8083 0.3739 0.1014 0.050 Uiso 1 1 d RD . .
O3 O 0.1374(2) 0.5565(2) 0.54599(14) 0.0410(6) Uani 1 1 d . . .
O4 O 0.1503(2) 0.7266(2) 0.47568(15) 0.0410(6) Uani 1 1 d . . .
O5 O 0.8521(3) 0.7784(2) 0.33341(15) 0.0470(6) Uani 1 1 d . . .
O6 O 1.0176(2) 0.6205(2) 0.38349(13) 0.0401(5) Uani 1 1 d . . .
O7 O 0.5681(3) 0.8415(2) 0.09559(15) 0.0540(7) Uani 1 1 d . . .
O8 O 0.6112(3) 0.7060(2) 0.04628(15) 0.0515(7) Uani 1 1 d . . .
O9 O -0.3574(2) 0.9324(2) -0.08324(15) 0.0408(5) Uani 1 1 d . . .
O10 O -0.1806(3) 0.7992(2) -0.1041(2) 0.0579(7) Uani 1 1 d . . .
O11 O 0.3489(3) 0.9531(3) -0.05462(17) 0.0605(8) Uani 1 1 d . . .
O12 O 0.3227(3) 0.8034(3) -0.06321(17) 0.0550(7) Uani 1 1 d . . .
C1 C 0.5897(3) 0.6163(2) 0.54881(17) 0.0268(6) Uani 1 1 d . . .
C2 C 0.4486(3) 0.6559(2) 0.52199(18) 0.0287(6) Uani 1 1 d . . .
H2A H 0.4170 0.7258 0.4830 0.034 Uiso 1 1 calc R . .
C3 C 0.3549(3) 0.5925(3) 0.55270(18) 0.0292(6) Uani 1 1 d . . .
C4 C 0.4028(3) 0.4883(3) 0.6122(2) 0.0377(7) Uani 1 1 d . . .
H4A H 0.3402 0.4453 0.6338 0.045 Uiso 1 1 calc R . .
C5 C 0.5430(3) 0.4488(3) 0.6392(2) 0.0378(7) Uani 1 1 d . . .
H5A H 0.5741 0.3798 0.6793 0.045 Uiso 1 1 calc R . .
C6 C 0.6371(3) 0.5117(3) 0.60670(18) 0.0314(6) Uani 1 1 d . . .
H6A H 0.7322 0.4840 0.6236 0.038 Uiso 1 1 calc R . .
C7 C 0.6898(3) 0.6866(3) 0.51473(18) 0.0289(6) Uani 1 1 d . . .
C8 C 0.2038(3) 0.6280(3) 0.52202(18) 0.0307(6) Uani 1 1 d . . .
C9 C 0.8887(3) 0.6462(3) 0.26940(18) 0.0326(6) Uani 1 1 d . . .
C10 C 0.7764(3) 0.7104(2) 0.21568(17) 0.0315(6) Uani 1 1 d . . .
H10A H 0.7214 0.7786 0.2183 0.038 Uiso 1 1 calc R . .
C11 C 0.7456(4) 0.6740(3) 0.1584(2) 0.0397(8) Uani 1 1 d . . .
C12 C 0.8274(6) 0.5716(4) 0.1563(3) 0.0753(16) Uani 1 1 d . . .
H12A H 0.8073 0.5461 0.1182 0.090 Uiso 1 1 calc R . .
C13 C 0.9379(7) 0.5073(4) 0.2096(3) 0.091(2) Uani 1 1 d . . .
H13A H 0.9914 0.4384 0.2077 0.110 Uiso 1 1 calc R . .
C14 C 0.9696(5) 0.5444(3) 0.2655(3) 0.0588(12) Uani 1 1 d . . .
H14A H 1.0455 0.5011 0.3009 0.071 Uiso 1 1 calc R . .
C15 C 0.9212(3) 0.6850(3) 0.33181(18) 0.0327(6) Uani 1 1 d . . .
C16 C 0.6317(4) 0.7465(3) 0.09565(19) 0.0403(8) Uani 1 1 d . . .
C17 C -0.1224(3) 0.9558(3) -0.10178(19) 0.0327(6) Uani 1 1 d . . .
C18 C 0.0225(3) 0.9016(3) -0.08395(18) 0.0335(7) Uani 1 1 d . . .
H18A H 0.0567 0.8256 -0.0713 0.040 Uiso 1 1 calc R . .
C19 C 0.1156(3) 0.9602(3) -0.08493(18) 0.0345(7) Uani 1 1 d . . .
C20 C 0.0656(4) 1.0729(3) -0.1057(2) 0.0469(9) Uani 1 1 d . . .
H20A H 0.1282 1.1122 -0.1058 0.056 Uiso 1 1 calc R . .
C21 C -0.0776(4) 1.1287(3) -0.1264(3) 0.0514(9) Uani 1 1 d . . .
H21A H -0.1095 1.2053 -0.1426 0.062 Uiso 1 1 calc R . .
C22 C -0.1728(4) 1.0699(3) -0.1229(2) 0.0420(8) Uani 1 1 d . . .
H22A H -0.2696 1.1065 -0.1345 0.050 Uiso 1 1 calc R . .
C23 C -0.2232(3) 0.8906(3) -0.09554(19) 0.0353(7) Uani 1 1 d . . .
C24 C 0.2727(4) 0.9012(4) -0.0652(2) 0.0438(9) Uani 1 1 d . . .
C25 C 0.8568(4) 1.0092(3) 0.3103(2) 0.0378(7) Uani 1 1 d . . .
H25A H 0.8780 0.9673 0.2768 0.045 Uiso 1 1 calc R . .
C26 C 0.8171(4) 1.1243(3) 0.2748(2) 0.0440(8) Uani 1 1 d . . .
H26A H 0.8115 1.1584 0.2188 0.053 Uiso 1 1 calc R . .
C27 C 0.7866(4) 1.1854(3) 0.3245(2) 0.0453(8) Uani 1 1 d . . .
H27A H 0.7598 1.2621 0.3026 0.054 Uiso 1 1 calc R . .
C28 C 0.7961(4) 1.1321(3) 0.4079(2) 0.0415(8) Uani 1 1 d . . .
H28A H 0.7769 1.1725 0.4424 0.050 Uiso 1 1 calc R . .
C29 C 0.8347(3) 1.0173(3) 0.4392(2) 0.0313(6) Uani 1 1 d . . .
C30 C 0.8457(3) 0.9543(3) 0.5277(2) 0.0325(6) Uani 1 1 d . . .
C31 C 0.8235(4) 1.0040(3) 0.5859(2) 0.0421(8) Uani 1 1 d . . .
H31A H 0.7999 1.0804 0.5703 0.051 Uiso 1 1 calc R . .
C32 C 0.8364(4) 0.9395(4) 0.6667(2) 0.0487(9) Uani 1 1 d . . .
H32A H 0.8215 0.9718 0.7062 0.058 Uiso 1 1 calc R . .
C33 C 0.8720(4) 0.8264(4) 0.6884(2) 0.0489(9) Uani 1 1 d . . .
H33A H 0.8820 0.7812 0.7426 0.059 Uiso 1 1 calc R . .
C34 C 0.8924(4) 0.7815(3) 0.6279(2) 0.0422(8) Uani 1 1 d . . .
H34A H 0.9160 0.7052 0.6424 0.051 Uiso 1 1 calc R . .
C35 C 0.6460(5) 0.5454(4) -0.0647(3) 0.0642(12) Uani 1 1 d . . .
H35A H 0.6633 0.5298 -0.0106 0.077 Uiso 1 1 calc R . .
C36 C 0.6568(7) 0.4586(5) -0.0912(5) 0.097(2) Uani 1 1 d . . .
H36A H 0.6804 0.3859 -0.0556 0.116 Uiso 1 1 calc R . .
C37 C 0.6320(9) 0.4831(7) -0.1698(6) 0.127(3) Uani 1 1 d . . .
H37A H 0.6381 0.4268 -0.1891 0.152 Uiso 1 1 calc R . .
C38 C 0.5974(7) 0.5915(6) -0.2224(4) 0.095(2) Uani 1 1 d . . .
H38A H 0.5806 0.6080 -0.2767 0.114 Uiso 1 1 calc R . .
C39 C 0.5880(4) 0.6742(4) -0.1937(3) 0.0546(10) Uani 1 1 d . . .
C40 C 0.5508(4) 0.7922(4) -0.2456(2) 0.0506(10) Uani 1 1 d . . .
C41 C 0.5381(4) 0.8316(6) -0.3304(3) 0.0773(18) Uani 1 1 d . . .
H41A H 0.5551 0.7822 -0.3579 0.093 Uiso 1 1 calc R . .
C42 C 0.5008(5) 0.9424(7) -0.3723(3) 0.092(2) Uani 1 1 d . . .
H42A H 0.4940 0.9688 -0.4284 0.110 Uiso 1 1 calc R . .
C43 C 0.4734(5) 1.0141(5) -0.3318(3) 0.0802(19) Uani 1 1 d . . .
H43A H 0.4452 1.0898 -0.3595 0.096 Uiso 1 1 calc R . .
C44 C 0.4884(4) 0.9726(4) -0.2490(3) 0.0595(12) Uani 1 1 d . . .
H44A H 0.4708 1.0217 -0.2214 0.071 Uiso 1 1 calc R . .
N1 N 0.8656(3) 0.9571(2) 0.39033(16) 0.0332(6) Uani 1 1 d . . .
N2 N 0.8795(3) 0.8438(2) 0.54931(16) 0.0340(6) Uani 1 1 d . . .
N3 N 0.6115(3) 0.6500(3) -0.11474(18) 0.0423(7) Uani 1 1 d . . .
N4 N 0.5273(3) 0.8639(3) -0.20672(17) 0.0454(7) 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
Mn1 0.0257(2) 0.0289(2) 0.0350(3) -0.01394(18) -0.00474(18) -0.00919(18)
Mn2 0.0216(3) 0.0282(3) 0.0317(3) -0.0108(2) -0.0043(2) -0.0103(2)
Mn3 0.0295(3) 0.0372(3) 0.0324(2) -0.01443(19) -0.00574(18) -0.0111(2)
Mn4 0.0258(3) 0.0353(4) 0.0368(3) -0.0170(3) -0.0053(3) -0.0091(3)
O1 0.0205(10) 0.0371(12) 0.0538(14) -0.0229(10) 0.0031(9) -0.0107(9)
O2 0.0360(13) 0.0346(13) 0.0616(16) -0.0080(11) -0.0084(11) -0.0144(10)
O1W 0.166(6) 0.075(4) 0.343(11) -0.058(5) -0.039(7) 0.025(4)
O2W 0.382(15) 0.253(12) 0.315(13) -0.105(10) 0.038(11) -0.202(11)
O3 0.0331(12) 0.0622(16) 0.0415(12) -0.0192(11) -0.0038(9) -0.0298(11)
O4 0.0254(11) 0.0406(13) 0.0635(15) -0.0264(11) -0.0120(10) -0.0040(9)
O5 0.0661(17) 0.0384(13) 0.0441(13) -0.0202(10) -0.0155(12) -0.0129(12)
O6 0.0349(12) 0.0539(15) 0.0306(11) -0.0052(10) -0.0079(9) -0.0201(11)
O7 0.0660(18) 0.0445(15) 0.0418(14) -0.0131(11) -0.0220(12) 0.0031(13)
O8 0.0747(18) 0.0504(15) 0.0356(13) -0.0104(11) -0.0239(12) -0.0227(14)
O9 0.0235(11) 0.0605(15) 0.0515(14) -0.0301(12) 0.0058(9) -0.0195(10)
O10 0.0405(14) 0.0528(17) 0.097(2) -0.0412(16) -0.0064(14) -0.0152(12)
O11 0.0397(14) 0.106(3) 0.0533(16) -0.0268(16) -0.0014(12) -0.0461(16)
O12 0.0288(13) 0.075(2) 0.0612(17) -0.0259(14) -0.0042(11) -0.0102(13)
C1 0.0211(13) 0.0312(14) 0.0345(14) -0.0165(11) -0.0007(11) -0.0100(11)
C2 0.0225(13) 0.0310(15) 0.0363(15) -0.0158(12) -0.0021(11) -0.0073(11)
C3 0.0223(13) 0.0357(16) 0.0359(15) -0.0176(12) -0.0027(11) -0.0097(12)
C4 0.0321(16) 0.0418(18) 0.0444(18) -0.0147(14) 0.0010(13) -0.0189(14)
C5 0.0308(16) 0.0388(17) 0.0390(17) -0.0057(13) -0.0055(13) -0.0111(13)
C6 0.0238(14) 0.0376(16) 0.0338(15) -0.0134(12) -0.0045(11) -0.0075(12)
C7 0.0259(14) 0.0349(16) 0.0325(14) -0.0156(12) -0.0023(11) -0.0119(12)
C8 0.0234(14) 0.0436(17) 0.0356(15) -0.0248(13) 0.0003(11) -0.0108(12)
C9 0.0389(17) 0.0343(16) 0.0290(14) -0.0118(12) -0.0068(12) -0.0130(13)
C10 0.0398(17) 0.0273(14) 0.0273(14) -0.0090(11) -0.0023(12) -0.0095(12)
C11 0.051(2) 0.0318(16) 0.0351(16) -0.0086(12) -0.0160(14) -0.0083(14)
C12 0.120(4) 0.051(2) 0.060(3) -0.034(2) -0.045(3) 0.004(3)
C13 0.127(5) 0.054(3) 0.085(3) -0.045(3) -0.067(3) 0.035(3)
C14 0.068(3) 0.043(2) 0.056(2) -0.0221(17) -0.032(2) 0.0138(19)
C15 0.0343(16) 0.0386(17) 0.0288(14) -0.0081(12) -0.0033(12) -0.0184(13)
C16 0.050(2) 0.0437(19) 0.0282(15) -0.0076(13) -0.0099(14) -0.0165(16)
C17 0.0254(14) 0.0432(17) 0.0348(15) -0.0168(13) 0.0019(11) -0.0140(13)
C18 0.0255(14) 0.0461(18) 0.0356(15) -0.0184(13) 0.0001(12) -0.0144(13)
C19 0.0270(15) 0.053(2) 0.0313(15) -0.0180(13) 0.0016(12) -0.0196(14)
C20 0.0430(19) 0.061(2) 0.051(2) -0.0217(17) 0.0081(15) -0.0335(18)
C21 0.050(2) 0.042(2) 0.064(2) -0.0156(17) 0.0006(18) -0.0208(17)
C22 0.0294(16) 0.0441(19) 0.050(2) -0.0145(15) -0.0001(14) -0.0103(14)
C23 0.0277(15) 0.0493(19) 0.0368(16) -0.0196(14) -0.0013(12) -0.0160(14)
C24 0.0269(16) 0.077(3) 0.0328(16) -0.0173(16) 0.0012(12) -0.0253(17)
C25 0.0400(18) 0.0413(18) 0.0382(17) -0.0173(14) -0.0005(13) -0.0156(14)
C26 0.0405(19) 0.044(2) 0.0463(19) -0.0106(15) -0.0005(15) -0.0170(15)
C27 0.0401(19) 0.0322(17) 0.061(2) -0.0127(15) -0.0049(16) -0.0102(14)
C28 0.0344(17) 0.0354(17) 0.061(2) -0.0241(16) 0.0000(15) -0.0109(14)
C29 0.0201(13) 0.0335(15) 0.0484(18) -0.0211(13) -0.0015(12) -0.0099(11)
C30 0.0212(13) 0.0437(18) 0.0426(17) -0.0240(14) -0.0004(12) -0.0122(12)
C31 0.0343(17) 0.052(2) 0.053(2) -0.0317(17) 0.0035(14) -0.0158(15)
C32 0.0362(18) 0.076(3) 0.052(2) -0.041(2) 0.0052(15) -0.0220(18)
C33 0.0401(19) 0.073(3) 0.0396(18) -0.0212(18) -0.0002(15) -0.0229(18)
C34 0.0418(19) 0.053(2) 0.0391(17) -0.0162(15) -0.0024(14) -0.0217(16)
C35 0.069(3) 0.049(2) 0.082(3) -0.030(2) -0.001(2) -0.018(2)
C36 0.116(5) 0.058(3) 0.130(6) -0.052(3) 0.008(4) -0.025(3)
C37 0.161(8) 0.126(7) 0.142(7) -0.107(6) -0.001(6) -0.035(6)
C38 0.112(5) 0.104(5) 0.093(4) -0.072(4) -0.006(4) -0.017(4)
C39 0.047(2) 0.083(3) 0.053(2) -0.046(2) 0.0043(17) -0.021(2)
C40 0.0315(17) 0.091(3) 0.0396(18) -0.030(2) -0.0009(14) -0.0237(19)
C41 0.038(2) 0.171(6) 0.044(2) -0.053(3) 0.0067(18) -0.043(3)
C42 0.047(3) 0.176(7) 0.029(2) 0.007(3) -0.0064(18) -0.048(3)
C43 0.042(2) 0.118(5) 0.046(3) 0.020(3) -0.0131(19) -0.030(3)
C44 0.040(2) 0.065(3) 0.052(2) 0.0049(19) -0.0074(17) -0.0142(19)
N1 0.0318(13) 0.0330(13) 0.0417(14) -0.0183(11) -0.0029(11) -0.0114(11)
N2 0.0277(13) 0.0406(15) 0.0404(14) -0.0191(11) -0.0006(10) -0.0129(11)
N3 0.0391(15) 0.0484(17) 0.0482(17) -0.0271(14) 0.0000(12) -0.0123(13)
N4 0.0339(15) 0.064(2) 0.0348(15) -0.0101(13) -0.0050(11) -0.0160(14)

_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 2.193(2) 1_655 ?
Mn1 O1 2.201(2) . ?
Mn1 O5 2.204(2) . ?
Mn1 N1 2.246(3) . ?
Mn1 N2 2.262(3) . ?
Mn2 O3 2.109(2) 2_666 ?
Mn2 O3 2.109(2) 1_655 ?
Mn2 O6 2.143(2) 2_766 ?
Mn2 O6 2.143(2) . ?
Mn2 O1 2.219(2) . ?
Mn2 O1 2.219(2) 2_766 ?
Mn3 O8 2.070(2) . ?
Mn3 N4 2.212(3) . ?
Mn3 N3 2.230(3) . ?
Mn3 O12 2.233(3) . ?
Mn3 O9 2.235(2) 1_655 ?
Mn4 O9 2.156(2) 2_575 ?
Mn4 O9 2.156(2) 1_655 ?
Mn4 O7 2.161(3) . ?
Mn4 O7 2.161(3) 2_675 ?
Mn4 O11 2.221(3) . ?
Mn4 O11 2.221(3) 2_675 ?
O1 C7 1.293(3) . ?
O2 C7 1.233(4) . ?
O1W H1WA 0.8703 . ?
O1W H1WB 0.9000 . ?
O2W H2WA 0.8578 . ?
O2W H2WB 0.8708 . ?
O3 C8 1.254(4) . ?
O3 Mn2 2.109(2) 1_455 ?
O4 C8 1.268(4) . ?
O4 Mn1 2.193(2) 1_455 ?
O5 C15 1.248(4) . ?
O6 C15 1.268(4) . ?
O7 C16 1.247(4) . ?
O8 C16 1.256(4) . ?
O9 C23 1.283(4) . ?
O9 Mn4 2.156(2) 1_455 ?
O9 Mn3 2.235(2) 1_455 ?
O10 C23 1.241(4) . ?
O11 C24 1.246(5) . ?
O12 C24 1.255(5) . ?
C1 C2 1.390(4) . ?
C1 C6 1.389(4) . ?
C1 C7 1.501(4) . ?
C2 C3 1.382(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.399(4) . ?
C3 C8 1.508(4) . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C9 C14 1.386(5) . ?
C9 C10 1.389(4) . ?
C9 C15 1.493(4) . ?
C10 C11 1.382(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(5) . ?
C11 C16 1.507(4) . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C17 C22 1.391(5) . ?
C17 C18 1.393(4) . ?
C17 C23 1.490(4) . ?
C18 C19 1.381(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(5) . ?
C19 C24 1.512(5) . ?
C20 C21 1.390(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.389(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C25 N1 1.333(4) . ?
C25 C26 1.399(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.371(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.392(5) . ?
C28 H28A 0.9300 . ?
C29 N1 1.347(4) . ?
C29 C30 1.486(5) . ?
C30 N2 1.347(4) . ?
C30 C31 1.392(5) . ?
C31 C32 1.376(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.379(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.385(5) . ?
C33 H33A 0.9300 . ?
C34 N2 1.337(4) . ?
C34 H34A 0.9300 . ?
C35 N3 1.333(6) . ?
C35 C36 1.395(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.345(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(10) . ?
C37 H37A 0.9300 . ?
C38 C39 1.370(7) . ?
C38 H38A 0.9300 . ?
C39 N3 1.349(5) . ?
C39 C40 1.481(7) . ?
C40 N4 1.339(5) . ?
C40 C41 1.408(5) . ?
C41 C42 1.364(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.357(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.375(6) . ?
C43 H43A 0.9300 . ?
C44 N4 1.341(5) . ?
C44 H44A 0.9300 . ?

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 O1 110.94(9) 1_655 . ?
O4 Mn1 O5 120.96(10) 1_655 . ?
O1 Mn1 O5 92.69(10) . . ?
O4 Mn1 N1 102.53(9) 1_655 . ?
O1 Mn1 N1 142.11(9) . . ?
O5 Mn1 N1 84.68(10) . . ?
O4 Mn1 N2 86.29(9) 1_655 . ?
O1 Mn1 N2 91.96(9) . . ?
O5 Mn1 N2 148.18(10) . . ?
N1 Mn1 N2 72.61(10) . . ?
O3 Mn2 O3 180.0 2_666 1_655 ?
O3 Mn2 O6 88.53(9) 2_666 2_766 ?
O3 Mn2 O6 91.47(9) 1_655 2_766 ?
O3 Mn2 O6 91.47(9) 2_666 . ?
O3 Mn2 O6 88.53(9) 1_655 . ?
O6 Mn2 O6 180.00(9) 2_766 . ?
O3 Mn2 O1 95.18(9) 2_666 . ?
O3 Mn2 O1 84.82(9) 1_655 . ?
O6 Mn2 O1 96.26(9) 2_766 . ?
O6 Mn2 O1 83.74(9) . . ?
O3 Mn2 O1 84.82(9) 2_666 2_766 ?
O3 Mn2 O1 95.18(9) 1_655 2_766 ?
O6 Mn2 O1 83.74(9) 2_766 2_766 ?
O6 Mn2 O1 96.26(9) . 2_766 ?
O1 Mn2 O1 180.00(12) . 2_766 ?
O8 Mn3 N4 169.43(13) . . ?
O8 Mn3 N3 96.70(11) . . ?
N4 Mn3 N3 74.10(12) . . ?
O8 Mn3 O12 98.52(11) . . ?
N4 Mn3 O12 87.12(11) . . ?
N3 Mn3 O12 91.57(11) . . ?
O8 Mn3 O9 94.98(10) . 1_655 ?
N4 Mn3 O9 88.99(11) . 1_655 ?
N3 Mn3 O9 139.24(10) . 1_655 ?
O12 Mn3 O9 124.99(11) . 1_655 ?
O9 Mn4 O9 180.000(1) 2_575 1_655 ?
O9 Mn4 O7 90.54(10) 2_575 . ?
O9 Mn4 O7 89.46(10) 1_655 . ?
O9 Mn4 O7 89.46(10) 2_575 2_675 ?
O9 Mn4 O7 90.54(10) 1_655 2_675 ?
O7 Mn4 O7 180.00(13) . 2_675 ?
O9 Mn4 O11 100.59(10) 2_575 . ?
O9 Mn4 O11 79.41(10) 1_655 . ?
O7 Mn4 O11 94.92(12) . . ?
O7 Mn4 O11 85.08(12) 2_675 . ?
O9 Mn4 O11 79.41(10) 2_575 2_675 ?
O9 Mn4 O11 100.59(10) 1_655 2_675 ?
O7 Mn4 O11 85.08(12) . 2_675 ?
O7 Mn4 O11 94.92(12) 2_675 2_675 ?
O11 Mn4 O11 180.000(1) . 2_675 ?
C7 O1 Mn1 103.65(18) . . ?
C7 O1 Mn2 143.2(2) . . ?
Mn1 O1 Mn2 97.85(8) . . ?
H1WA O1W H1WB 137.6 . . ?
H2WA O2W H2WB 111.5 . . ?
C8 O3 Mn2 139.4(2) . 1_455 ?
C8 O4 Mn1 115.5(2) . 1_455 ?
C15 O5 Mn1 102.0(2) . . ?
C15 O6 Mn2 129.9(2) . . ?
C16 O7 Mn4 133.1(2) . . ?
C16 O8 Mn3 124.8(2) . . ?
C23 O9 Mn4 141.0(2) . 1_455 ?
C23 O9 Mn3 100.8(2) . 1_455 ?
Mn4 O9 Mn3 100.34(9) 1_455 1_455 ?
C24 O11 Mn4 161.9(3) . . ?
C24 O12 Mn3 98.0(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 119.8(3) . . ?
C6 C1 C7 120.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C8 122.9(3) . . ?
C4 C3 C8 117.8(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O2 C7 O1 121.1(3) . . ?
O2 C7 C1 120.4(3) . . ?
O1 C7 C1 118.4(3) . . ?
O3 C8 O4 123.9(3) . . ?
O3 C8 C3 116.5(3) . . ?
O4 C8 C3 119.6(3) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C15 120.0(3) . . ?
C10 C9 C15 120.7(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 C16 121.1(3) . . ?
C12 C11 C16 120.0(3) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
O5 C15 O6 121.3(3) . . ?
O5 C15 C9 120.0(3) . . ?
O6 C15 C9 118.7(3) . . ?
O7 C16 O8 125.4(3) . . ?
O7 C16 C11 118.1(3) . . ?
O8 C16 C11 116.5(3) . . ?
C22 C17 C18 119.8(3) . . ?
C22 C17 C23 120.5(3) . . ?
C18 C17 C23 119.7(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 C24 119.9(3) . . ?
C18 C19 C24 120.3(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 H22A 120.2 . . ?
C17 C22 H22A 120.2 . . ?
O10 C23 O9 120.0(3) . . ?
O10 C23 C17 121.6(3) . . ?
O9 C23 C17 118.4(3) . . ?
O11 C24 O12 122.5(3) . . ?
O11 C24 C19 118.6(4) . . ?
O12 C24 C19 118.9(3) . . ?
N1 C25 C26 122.7(3) . . ?
N1 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
N1 C29 C28 121.4(3) . . ?
N1 C29 C30 116.3(3) . . ?
C28 C29 C30 122.3(3) . . ?
N2 C30 C31 120.9(3) . . ?
N2 C30 C29 115.8(3) . . ?
C31 C30 C29 123.3(3) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
N2 C34 C33 122.4(4) . . ?
N2 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
N3 C35 C36 121.9(5) . . ?
N3 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C37 C36 C35 117.9(6) . . ?
C37 C36 H36A 121.0 . . ?
C35 C36 H36A 121.0 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
N3 C39 C38 120.1(5) . . ?
N3 C39 C40 116.8(4) . . ?
C38 C39 C40 123.1(5) . . ?
N4 C40 C41 119.7(5) . . ?
N4 C40 C39 115.8(3) . . ?
C41 C40 C39 124.5(4) . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 118.7(6) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
N4 C44 C43 122.5(5) . . ?
N4 C44 H44A 118.8 . . ?
C43 C44 H44A 118.8 . . ?
C25 N1 C29 118.9(3) . . ?
C25 N1 Mn1 123.3(2) . . ?
C29 N1 Mn1 117.8(2) . . ?
C34 N2 C30 119.3(3) . . ?
C34 N2 Mn1 123.2(2) . . ?
C30 N2 Mn1 117.5(2) . . ?
C35 N3 C39 120.0(4) . . ?
C35 N3 Mn3 123.9(3) . . ?
C39 N3 Mn3 115.4(3) . . ?
C40 N4 C44 119.5(4) . . ?
C40 N4 Mn3 117.2(3) . . ?
C44 N4 Mn3 123.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.077

_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
;
#=======END

data_2
_database_code_depnum_ccdc_archive 'CCDC 751447'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Mn N2 O7'
_chemical_formula_weight         429.28

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(1)/c

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

_cell_length_a                   12.596(5)
_cell_length_b                   9.623(3)
_cell_length_c                   15.059(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.715(7)
_cell_angle_gamma                90.00
_cell_volume                     1816.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3200
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.47

_exptl_crystal_description       diamond
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .850
_exptl_absorpt_correction_T_max  .930

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      170(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  'Bruker P4'
_diffrn_measurement_method       '\w 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            13710
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4128
_reflns_number_gt                3653
_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^)+(0.0622P)^2^+0.0995P] 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         4128
_refine_ls_number_parameters     277
_refine_ls_number_restraints     6
_refine_ls_R_factor_ref          0.0375
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.248397(17) 0.23430(2) -0.402877(14) 0.01353(9) Uani 1 1 d . . .
O1 O 0.25315(8) 0.41573(11) -0.31920(7) 0.0179(2) Uani 1 1 d . . .
O2 O 0.36441(9) 0.55670(12) -0.38338(7) 0.0210(2) Uani 1 1 d . . .
O3 O 0.41596(9) 0.56394(11) 0.08237(7) 0.0196(2) Uani 1 1 d . . .
O4 O 0.28951(9) 0.42803(11) 0.01241(7) 0.0198(2) Uani 1 1 d . . .
O5 O 0.37743(9) 0.15545(13) -0.31064(8) 0.0238(3) Uani 1 1 d D . .
H5A H 0.4098(18) 0.087(2) -0.3293(15) 0.047(7) Uiso 1 1 d D . .
H5B H 0.404(2) 0.173(3) -0.2567(12) 0.062(8) Uiso 1 1 d D . .
O6 O 0.30427(9) 0.36993(12) -0.50718(7) 0.0207(2) Uani 1 1 d D . .
H6A H 0.3317(18) 0.440(2) -0.4781(14) 0.046(7) Uiso 1 1 d D . .
H6B H 0.3496(14) 0.344(2) -0.5417(12) 0.031(5) Uiso 1 1 d D . .
O7 O 0.54926(9) 0.70837(13) -0.37045(7) 0.0187(2) Uani 1 1 d D . .
H7A H 0.4944(15) 0.656(2) -0.3726(14) 0.044(6) Uiso 1 1 d D . .
H7B H 0.5210(17) 0.7884(19) -0.3851(14) 0.039(6) Uiso 1 1 d D . .
N1 N 0.07895(11) 0.25533(13) -0.47170(9) 0.0183(3) Uani 1 1 d . . .
N2 N 0.13434(10) 0.09507(14) -0.32942(9) 0.0186(3) Uani 1 1 d . . .
C1 C 0.33490(11) 0.60063(15) -0.23322(9) 0.0136(3) Uani 1 1 d . . .
C2 C 0.33088(11) 0.53423(15) -0.15162(10) 0.0143(3) Uani 1 1 d . . .
H2A H 0.3094 0.4418 -0.1503 0.017 Uiso 1 1 calc R . .
C3 C 0.35867(11) 0.60454(15) -0.07177(9) 0.0142(3) Uani 1 1 d . . .
C4 C 0.38626(13) 0.74487(15) -0.07396(11) 0.0160(3) Uani 1 1 d . . .
H4A H 0.4050 0.7926 -0.0210 0.019 Uiso 1 1 calc R . .
C5 C 0.38573(12) 0.81324(16) -0.15521(10) 0.0181(3) Uani 1 1 d . . .
H5C H 0.4017 0.9075 -0.1563 0.022 Uiso 1 1 calc R . .
C6 C 0.36158(12) 0.74184(15) -0.23477(11) 0.0153(3) Uani 1 1 d . . .
H6C H 0.3631 0.7877 -0.2890 0.018 Uiso 1 1 calc R . .
C7 C 0.31570(11) 0.51832(15) -0.31836(10) 0.0145(3) Uani 1 1 d . . .
C8 C 0.35597(11) 0.52727(15) 0.01493(10) 0.0149(3) Uani 1 1 d . . .
C9 C 0.05275(13) 0.34235(18) -0.53981(11) 0.0251(4) Uani 1 1 d . . .
H9A H 0.1058 0.3986 -0.5594 0.030 Uiso 1 1 calc R . .
C10 C -0.04972(15) 0.3525(2) -0.58254(12) 0.0318(4) Uani 1 1 d . . .
H10A H -0.0653 0.4153 -0.6289 0.038 Uiso 1 1 calc R . .
C11 C -0.12804(15) 0.2673(2) -0.55468(14) 0.0324(4) Uani 1 1 d . . .
H11A H -0.1974 0.2718 -0.5821 0.039 Uiso 1 1 calc R . .
C12 C -0.10207(13) 0.1755(2) -0.48563(12) 0.0280(4) Uani 1 1 d . . .
H12A H -0.1535 0.1160 -0.4667 0.034 Uiso 1 1 calc R . .
C13 C 0.00178(11) 0.17280(16) -0.44456(10) 0.0181(3) Uani 1 1 d . . .
C14 C 0.03359(12) 0.07997(16) -0.36758(10) 0.0184(3) Uani 1 1 d . . .
C15 C -0.03668(13) -0.01516(19) -0.33560(13) 0.0283(4) Uani 1 1 d . . .
H15A H -0.1060 -0.0235 -0.3627 0.034 Uiso 1 1 calc R . .
C16 C -0.00201(15) -0.0971(2) -0.26296(14) 0.0342(4) Uani 1 1 d . . .
H16A H -0.0477 -0.1612 -0.2406 0.041 Uiso 1 1 calc R . .
C17 C 0.10150(15) -0.0824(2) -0.22412(13) 0.0316(4) Uani 1 1 d . . .
H17A H 0.1269 -0.1366 -0.1755 0.038 Uiso 1 1 calc R . .
C18 C 0.16642(13) 0.01476(18) -0.25923(11) 0.0247(3) Uani 1 1 d . . .
H18A H 0.2359 0.0249 -0.2328 0.030 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 0.01375(13) 0.01309(14) 0.01376(14) -0.00179(8) 0.00143(9) -0.00102(8)
O1 0.0209(5) 0.0157(5) 0.0173(5) -0.0029(4) 0.0031(4) -0.0038(4)
O2 0.0284(6) 0.0204(6) 0.0149(5) -0.0023(4) 0.0055(4) -0.0076(4)
O3 0.0259(6) 0.0169(5) 0.0150(5) -0.0001(4) -0.0022(4) -0.0023(4)
O4 0.0217(5) 0.0193(6) 0.0179(6) 0.0044(4) -0.0003(4) -0.0043(4)
O5 0.0214(6) 0.0278(7) 0.0208(6) -0.0080(5) -0.0049(5) 0.0066(5)
O6 0.0255(6) 0.0193(6) 0.0183(6) -0.0041(5) 0.0079(5) -0.0063(5)
O7 0.0168(5) 0.0191(6) 0.0202(6) 0.0006(5) 0.0017(4) -0.0005(4)
N1 0.0181(6) 0.0165(6) 0.0199(7) -0.0018(5) -0.0002(5) -0.0005(5)
N2 0.0188(6) 0.0174(6) 0.0202(7) -0.0002(5) 0.0044(5) 0.0003(5)
C1 0.0125(6) 0.0130(7) 0.0156(7) -0.0008(5) 0.0022(5) 0.0009(5)
C2 0.0140(6) 0.0105(6) 0.0185(7) -0.0002(5) 0.0025(5) 0.0002(5)
C3 0.0139(6) 0.0140(7) 0.0148(7) 0.0007(5) 0.0016(5) 0.0019(5)
C4 0.0199(7) 0.0134(7) 0.0146(7) -0.0026(5) 0.0015(6) -0.0014(5)
C5 0.0232(7) 0.0105(7) 0.0206(8) 0.0006(6) 0.0020(6) -0.0017(6)
C6 0.0174(7) 0.0139(7) 0.0149(7) 0.0019(5) 0.0023(6) -0.0001(5)
C7 0.0152(6) 0.0131(7) 0.0151(7) 0.0010(5) 0.0007(5) 0.0019(5)
C8 0.0157(7) 0.0124(7) 0.0168(7) 0.0002(5) 0.0033(5) 0.0040(5)
C9 0.0260(8) 0.0221(8) 0.0267(9) 0.0044(7) 0.0001(7) -0.0013(7)
C10 0.0311(9) 0.0319(10) 0.0304(10) 0.0051(8) -0.0065(7) 0.0060(8)
C11 0.0190(8) 0.0403(11) 0.0358(11) -0.0010(8) -0.0080(8) 0.0048(7)
C12 0.0164(7) 0.0316(10) 0.0357(10) -0.0017(8) 0.0005(7) -0.0031(7)
C13 0.0159(7) 0.0164(7) 0.0220(8) -0.0062(6) 0.0025(6) -0.0001(6)
C14 0.0164(7) 0.0170(7) 0.0226(8) -0.0042(6) 0.0057(6) 0.0004(6)
C15 0.0193(7) 0.0255(9) 0.0413(10) -0.0004(8) 0.0087(7) -0.0042(7)
C16 0.0329(9) 0.0249(9) 0.0476(11) 0.0081(8) 0.0181(8) -0.0056(7)
C17 0.0359(10) 0.0272(9) 0.0334(10) 0.0112(8) 0.0109(8) 0.0015(8)
C18 0.0235(8) 0.0270(9) 0.0239(8) 0.0042(7) 0.0034(6) 0.0013(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
Mn1 O4 2.1137(12) 4_565 ?
Mn1 O1 2.1506(12) . ?
Mn1 O5 2.1673(12) . ?
Mn1 O6 2.2105(12) . ?
Mn1 N1 2.2869(15) . ?
Mn1 N2 2.3237(14) . ?
O1 C7 1.2624(18) . ?
O2 C7 1.2614(18) . ?
O3 C8 1.2546(18) . ?
O4 C8 1.2680(19) . ?
O4 Mn1 2.1137(12) 4_566 ?
O5 H5A 0.840(16) . ?
O5 H5B 0.864(16) . ?
O6 H6A 0.857(16) . ?
O6 H6B 0.848(15) . ?
O7 H7A 0.854(16) . ?
O7 H7B 0.867(16) . ?
N1 C9 1.340(2) . ?
N1 C13 1.350(2) . ?
N2 C14 1.348(2) . ?
N2 C18 1.339(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.401(2) . ?
C1 C7 1.506(2) . ?
C2 C3 1.394(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(2) . ?
C3 C8 1.506(2) . ?
C4 C5 1.389(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(2) . ?
C5 H5C 0.9300 . ?
C6 H6C 0.9300 . ?
C9 C10 1.387(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.487(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?

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 O1 163.64(4) 4_565 . ?
O4 Mn1 O5 85.12(5) 4_565 . ?
O1 Mn1 O5 86.18(5) . . ?
O4 Mn1 O6 83.86(5) 4_565 . ?
O1 Mn1 O6 86.83(5) . . ?
O5 Mn1 O6 112.99(5) . . ?
O4 Mn1 N1 93.76(5) 4_565 . ?
O1 Mn1 N1 99.44(5) . . ?
O5 Mn1 N1 158.11(5) . . ?
O6 Mn1 N1 88.54(5) . . ?
O4 Mn1 N2 93.52(5) 4_565 . ?
O1 Mn1 N2 99.88(5) . . ?
O5 Mn1 N2 87.29(5) . . ?
O6 Mn1 N2 159.14(5) . . ?
N1 Mn1 N2 70.94(5) . . ?
C7 O1 Mn1 128.44(10) . . ?
C8 O4 Mn1 137.67(10) . 4_566 ?
Mn1 O5 H5A 114.8(16) . . ?
Mn1 O5 H5B 137.1(19) . . ?
H5A O5 H5B 108(2) . . ?
Mn1 O6 H6A 103.9(16) . . ?
Mn1 O6 H6B 122.9(15) . . ?
H6A O6 H6B 107(2) . . ?
H7A O7 H7B 102(2) . . ?
C9 N1 C13 118.01(14) . . ?
C9 N1 Mn1 123.36(11) . . ?
C13 N1 Mn1 118.59(11) . . ?
C14 N2 C18 118.14(14) . . ?
C14 N2 Mn1 117.37(10) . . ?
C18 N2 Mn1 123.80(11) . . ?
C2 C1 C6 119.38(14) . . ?
C2 C1 C7 119.59(13) . . ?
C6 C1 C7 120.97(13) . . ?
C1 C2 C3 120.74(13) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 119.41(14) . . ?
C2 C3 C8 118.87(13) . . ?
C4 C3 C8 121.70(13) . . ?
C5 C4 C3 119.99(14) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.48(14) . . ?
C4 C5 H5C 119.8 . . ?
C6 C5 H5C 119.8 . . ?
C5 C6 C1 119.88(14) . . ?
C5 C6 H6C 120.1 . . ?
C1 C6 H6C 120.1 . . ?
O1 C7 O2 124.93(14) . . ?
O1 C7 C1 117.84(13) . . ?
O2 C7 C1 117.23(13) . . ?
O3 C8 O4 125.36(14) . . ?
O3 C8 C3 119.94(13) . . ?
O4 C8 C3 114.69(13) . . ?
N1 C9 C10 123.10(16) . . ?
N1 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C11 C10 C9 118.53(17) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 119.14(16) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C13 119.30(17) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N1 C13 C12 121.90(15) . . ?
N1 C13 C14 116.32(13) . . ?
C12 C13 C14 121.77(15) . . ?
N2 C14 C15 121.84(15) . . ?
N2 C14 C13 115.90(13) . . ?
C15 C14 C13 122.25(14) . . ?
C16 C15 C14 119.12(16) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C17 C16 C15 119.11(16) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C18 C17 C16 118.47(17) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
N2 C18 C17 123.31(16) . . ?
N2 C18 H18A 118.3 . . ?
C17 C18 H18A 118.3 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056

_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
;
#========END