# 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        'Liya Wang'
_publ_contact_author_email       WLYA@LYNU.EDU.CN

_publ_section_title              
;
Synthesis, structures and properties of Mn(II)
metal-organic frameworks based on R-isophthalate (R = -CH3, -C(CH3)3)
and different pyridyl-containing ligands
;
loop_
_publ_author_name
'Liya Wang.'
'Lu-Fang Ma.'
'Jian-ge Wang.'
'Yao-Yu Wang.'

# Attachment '11.cif'

data_c
_database_code_depnum_ccdc_archive 'CCDC 694054'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 Mn2 N4 O8'
_chemical_formula_weight         862.68

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   C2/c

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

_cell_length_a                   18.438(2)
_cell_length_b                   14.6000(16)
_cell_length_c                   15.5025(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1400(10)
_cell_angle_gamma                90.00
_cell_volume                     4173.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5412
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15195
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3891
_reflns_number_gt                3636
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0593P)²+5.9832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3891
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.210950(15) 0.728859(19) 0.133528(18) 0.02496(12) Uani 1 1 d . . .
O1 O 0.27846(8) 0.84270(10) 0.11402(10) 0.0350(3) Uani 1 1 d . . .
O2 O 0.32536(10) 0.82928(10) -0.01782(10) 0.0413(4) Uani 1 1 d . . .
O3 O 0.33708(10) 1.12842(11) 0.28109(10) 0.0436(4) Uani 1 1 d . . .
O4 O 0.30732(13) 1.25262(13) 0.20961(14) 0.0610(6) Uani 1 1 d . . .
N1 N 0.31008(10) 0.62986(12) 0.13551(13) 0.0375(4) Uani 1 1 d . . .
N2 N 0.61232(10) 0.32476(12) 0.12594(12) 0.0347(4) Uani 1 1 d . . .
C1 C 0.33064(11) 0.97459(13) 0.05110(12) 0.0270(4) Uani 1 1 d . . .
C2 C 0.32224(11) 1.02389(14) 0.12730(12) 0.0279(4) Uani 1 1 d . . .
H2 H 0.3077 0.9943 0.1775 0.033 Uiso 1 1 calc R . .
C3 C 0.33576(12) 1.11789(14) 0.12804(13) 0.0319(4) Uani 1 1 d . . .
C4 C 0.35631(14) 1.16171(15) 0.05254(15) 0.0404(5) Uani 1 1 d . . .
H4 H 0.3622 1.2250 0.0529 0.049 Uiso 1 1 calc R . .
C5 C 0.36830(13) 1.11386(16) -0.02355(14) 0.0391(5) Uani 1 1 d . . .
C6 C 0.35596(12) 1.01916(16) -0.02290(13) 0.0347(5) Uani 1 1 d . . .
H6 H 0.3648 0.9853 -0.0726 0.042 Uiso 1 1 calc R . .
C7 C 0.31004(11) 0.87490(13) 0.04847(13) 0.0271(4) Uani 1 1 d . . .
C8 C 0.32644(12) 1.17059(15) 0.21107(15) 0.0365(5) Uani 1 1 d . . .
C9 C 0.39807(17) 1.16236(19) -0.10465(16) 0.0531(7) Uani 1 1 d . . .
C10 C 0.3777(3) 1.2660(2) -0.1047(2) 0.0800(11) Uani 1 1 d . . .
H10A H 0.3987 1.2952 -0.0551 0.120 Uiso 1 1 calc R . .
H10B H 0.3259 1.2724 -0.1028 0.120 Uiso 1 1 calc R . .
H10C H 0.3959 1.2944 -0.1561 0.120 Uiso 1 1 calc R . .
C11 C 0.3654(2) 1.1228(2) -0.18672(17) 0.0695(10) Uani 1 1 d . . .
H11A H 0.3827 1.1567 -0.2356 0.104 Uiso 1 1 calc R . .
H11B H 0.3135 1.1270 -0.1841 0.104 Uiso 1 1 calc R . .
H11C H 0.3794 1.0598 -0.1923 0.104 Uiso 1 1 calc R . .
C12 C 0.4796(2) 1.1540(3) -0.1034(2) 0.0867(12) Uani 1 1 d . . .
H12A H 0.4982 1.1802 -0.0511 0.130 Uiso 1 1 calc R . .
H12B H 0.4995 1.1860 -0.1520 0.130 Uiso 1 1 calc R . .
H12C H 0.4930 1.0906 -0.1063 0.130 Uiso 1 1 calc R . .
C13 C 0.37703(14) 0.65714(17) 0.1171(2) 0.0599(8) Uani 1 1 d . . .
H13 H 0.3844 0.7188 0.1051 0.072 Uiso 1 1 calc R . .
C14 C 0.43619(14) 0.59943(18) 0.1147(2) 0.0618(9) Uani 1 1 d . . .
H14 H 0.4818 0.6229 0.1017 0.074 Uiso 1 1 calc R . .
C15 C 0.42826(12) 0.50694(14) 0.13158(15) 0.0342(5) Uani 1 1 d . . .
C16 C 0.35861(14) 0.47795(17) 0.1500(2) 0.0540(7) Uani 1 1 d . . .
H16 H 0.3497 0.4165 0.1617 0.065 Uiso 1 1 calc R . .
C17 C 0.30217(13) 0.54056(17) 0.1511(2) 0.0538(7) Uani 1 1 d . . .
H17 H 0.2559 0.5190 0.1635 0.065 Uiso 1 1 calc R . .
C18 C 0.49144(11) 0.44337(14) 0.12926(14) 0.0332(5) Uani 1 1 d . . .
C19 C 0.56165(14) 0.47533(17) 0.1213(2) 0.0649(9) Uani 1 1 d . . .
H19 H 0.5700 0.5379 0.1165 0.078 Uiso 1 1 calc R . .
C20 C 0.61960(14) 0.41525(18) 0.1205(2) 0.0614(9) Uani 1 1 d . . .
H20 H 0.6661 0.4394 0.1159 0.074 Uiso 1 1 calc R . .
C21 C 0.54480(14) 0.29411(16) 0.1340(2) 0.0525(7) Uani 1 1 d . . .
H21 H 0.5380 0.2311 0.1381 0.063 Uiso 1 1 calc R . .
C22 C 0.48404(13) 0.34947(16) 0.1369(2) 0.0498(7) Uani 1 1 d . . .
H22 H 0.4383 0.3236 0.1439 0.060 Uiso 1 1 calc R . .


_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 O2 2.0930(15) 7_565 ?
Mn1 O1 2.0989(15) . ?
Mn1 O3 2.1662(16) 4_545 ?
Mn1 N2 2.2980(17) 3_455 ?
Mn1 N1 2.3304(18) . ?
Mn1 O4 2.480(2) 4_545 ?
O1 C7 1.263(2) . ?
O2 C7 1.257(2) . ?
O2 Mn1 2.0930(15) 7_565 ?
O3 C8 1.263(3) . ?
O3 Mn1 2.1662(16) 4 ?
O4 C8 1.249(3) . ?
O4 Mn1 2.480(2) 4 ?
N1 C13 1.329(3) . ?
N1 C17 1.334(3) . ?
N2 C21 1.329(3) . ?
N2 C20 1.331(3) . ?
N2 Mn1 2.2979(17) 3_545 ?
C1 C2 1.392(3) . ?
C1 C6 1.400(3) . ?
C1 C7 1.505(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(3) . ?
C3 C8 1.510(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(3) . ?
C5 C9 1.545(3) . ?
C6 H6 0.9300 . ?
C9 C12 1.508(5) . ?
C9 C11 1.520(4) . ?
C9 C10 1.560(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C18 1.490(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 C22 1.383(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 H22 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
O2 Mn1 O1 112.72(6) 7_565 . ?
O2 Mn1 O3 96.82(7) 7_565 4_545 ?
O1 Mn1 O3 150.19(7) . 4_545 ?
O2 Mn1 N2 87.23(7) 7_565 3_455 ?
O1 Mn1 N2 88.84(6) . 3_455 ?
O3 Mn1 N2 96.84(7) 4_545 3_455 ?
O2 Mn1 N1 90.52(7) 7_565 . ?
O1 Mn1 N1 91.58(6) . . ?
O3 Mn1 N1 83.91(7) 4_545 . ?
N2 Mn1 N1 177.70(7) 3_455 . ?
O2 Mn1 O4 148.55(7) 7_565 4_545 ?
O1 Mn1 O4 96.46(6) . 4_545 ?
O3 Mn1 O4 55.87(6) 4_545 4_545 ?
N2 Mn1 O4 81.69(7) 3_455 4_545 ?
N1 Mn1 O4 100.50(7) . 4_545 ?
C7 O1 Mn1 133.27(13) . . ?
C7 O2 Mn1 147.49(15) . 7_565 ?
C8 O3 Mn1 97.60(14) . 4 ?
C8 O4 Mn1 83.52(15) . 4 ?
C13 N1 C17 115.7(2) . . ?
C13 N1 Mn1 122.70(15) . . ?
C17 N1 Mn1 121.50(15) . . ?
C21 N2 C20 115.8(2) . . ?
C21 N2 Mn1 122.10(15) . 3_545 ?
C20 N2 Mn1 121.89(16) . 3_545 ?
C2 C1 C6 119.54(18) . . ?
C2 C1 C7 119.63(17) . . ?
C6 C1 C7 120.80(18) . . ?
C1 C2 C3 119.69(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.74(19) . . ?
C4 C3 C8 121.07(19) . . ?
C2 C3 C8 119.19(19) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.64(19) . . ?
C4 C5 C9 121.2(2) . . ?
C6 C5 C9 121.1(2) . . ?
C1 C6 C5 121.26(19) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O2 C7 O1 124.42(19) . . ?
O2 C7 C1 118.51(18) . . ?
O1 C7 C1 117.07(17) . . ?
O4 C8 O3 121.8(2) . . ?
O4 C8 C3 120.4(2) . . ?
O3 C8 C3 117.81(19) . . ?
C12 C9 C11 111.9(3) . . ?
C12 C9 C5 108.0(2) . . ?
C11 C9 C5 111.5(2) . . ?
C12 C9 C10 108.6(3) . . ?
C11 C9 C10 105.9(3) . . ?
C5 C9 C10 111.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.9(2) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 115.9(2) . . ?
C16 C15 C18 122.7(2) . . ?
C14 C15 C18 121.4(2) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 124.1(2) . . ?
N1 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C19 C18 C22 115.8(2) . . ?
C19 C18 C15 121.6(2) . . ?
C22 C18 C15 122.6(2) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N2 C20 C19 123.5(2) . . ?
N2 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N2 C21 C22 124.4(2) . . ?
N2 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C18 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?

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 Mn1 O1 C7 -12.4(2) 7_565 . . . ?
O3 Mn1 O1 C7 159.36(17) 4_545 . . . ?
N2 Mn1 O1 C7 -98.87(19) 3_455 . . . ?
N1 Mn1 O1 C7 78.87(19) . . . . ?
O4 Mn1 O1 C7 179.62(18) 4_545 . . . ?
O2 Mn1 N1 C13 105.7(2) 7_565 . . . ?
O1 Mn1 N1 C13 -7.0(2) . . . . ?
O3 Mn1 N1 C13 -157.5(2) 4_545 . . . ?
N2 Mn1 N1 C13 93.4(17) 3_455 . . . ?
O4 Mn1 N1 C13 -103.9(2) 4_545 . . . ?
O2 Mn1 N1 C17 -70.8(2) 7_565 . . . ?
O1 Mn1 N1 C17 176.5(2) . . . . ?
O3 Mn1 N1 C17 26.0(2) 4_545 . . . ?
N2 Mn1 N1 C17 -83.1(17) 3_455 . . . ?
O4 Mn1 N1 C17 79.6(2) 4_545 . . . ?
C6 C1 C2 C3 3.1(3) . . . . ?
C7 C1 C2 C3 -174.88(18) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C8 179.99(19) . . . . ?
C2 C3 C4 C5 -4.0(4) . . . . ?
C8 C3 C4 C5 177.1(2) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C3 C4 C5 C9 -174.2(2) . . . . ?
C2 C1 C6 C5 -4.5(3) . . . . ?
C7 C1 C6 C5 173.5(2) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C9 C5 C6 C1 178.4(2) . . . . ?
Mn1 O2 C7 O1 78.9(3) 7_565 . . . ?
Mn1 O2 C7 C1 -101.4(3) 7_565 . . . ?
Mn1 O1 C7 O2 -22.6(3) . . . . ?
Mn1 O1 C7 C1 157.69(14) . . . . ?
C2 C1 C7 O2 -172.35(19) . . . . ?
C6 C1 C7 O2 9.7(3) . . . . ?
C2 C1 C7 O1 7.4(3) . . . . ?
C6 C1 C7 O1 -170.54(19) . . . . ?
Mn1 O4 C8 O3 -10.6(2) 4 . . . ?
Mn1 O4 C8 C3 167.85(19) 4 . . . ?
Mn1 O3 C8 O4 12.2(3) 4 . . . ?
Mn1 O3 C8 C3 -166.30(16) 4 . . . ?
C4 C3 C8 O4 29.8(3) . . . . ?
C2 C3 C8 O4 -149.1(2) . . . . ?
C4 C3 C8 O3 -151.7(2) . . . . ?
C2 C3 C8 O3 29.4(3) . . . . ?
C4 C5 C9 C12 92.1(3) . . . . ?
C6 C5 C9 C12 -84.6(3) . . . . ?
C4 C5 C9 C11 -144.6(3) . . . . ?
C6 C5 C9 C11 38.7(4) . . . . ?
C4 C5 C9 C10 -26.8(4) . . . . ?
C6 C5 C9 C10 156.5(3) . . . . ?
C17 N1 C13 C14 -0.8(5) . . . . ?
Mn1 N1 C13 C14 -177.6(3) . . . . ?
N1 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 C18 179.9(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C18 C15 C16 C17 -180.0(3) . . . . ?
C13 N1 C17 C16 0.8(5) . . . . ?
Mn1 N1 C17 C16 177.5(2) . . . . ?
C15 C16 C17 N1 -0.2(5) . . . . ?
C16 C15 C18 C19 -171.8(3) . . . . ?
C14 C15 C18 C19 8.5(4) . . . . ?
C16 C15 C18 C22 6.6(4) . . . . ?
C14 C15 C18 C22 -173.0(3) . . . . ?
C22 C18 C19 C20 0.6(5) . . . . ?
C15 C18 C19 C20 179.1(3) . . . . ?
C21 N2 C20 C19 -1.2(5) . . . . ?
Mn1 N2 C20 C19 -175.7(3) 3_545 . . . ?
C18 C19 C20 N2 0.9(6) . . . . ?
C20 N2 C21 C22 0.1(5) . . . . ?
Mn1 N2 C21 C22 174.6(2) 3_545 . . . ?
N2 C21 C22 C18 1.4(5) . . . . ?
C19 C18 C22 C21 -1.6(4) . . . . ?
C15 C18 C22 C21 179.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.105

# Attachment '21.cif'

data_b
_database_code_depnum_ccdc_archive 'CCDC 694055'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H50 Mn2 N4 O11'
_chemical_formula_weight         968.80

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   C2/c

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

_cell_length_a                   24.291(3)
_cell_length_b                   13.5583(18)
_cell_length_c                   16.280(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.495(2)
_cell_angle_gamma                90.00
_cell_volume                     5022.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1176
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      17.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_process_details   sadabs

_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15680
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4606
_reflns_number_gt                2638
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. For the disorder of methyl
of tert-butyl group, the Uij of carbon atom is not reasonable.
So the carbon atoms of methyl of tert-butyl group was restrains to
have the same Uij with effective standard deviation 0.02.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0986P)²+90.0721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4606
_refine_ls_number_parameters     297
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1318
_refine_ls_wR_factor_ref         0.3305
_refine_ls_wR_factor_gt          0.2909
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_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
C10 C 0.3555(9) 0.3205(13) 0.6990(11) 0.126(6) Uani 0.759(16) 1 d PGU A 1
H10A H 0.3143 0.3280 0.6883 0.189 Uiso 0.759(16) 1 calc PR A 1
H10B H 0.3739 0.3843 0.7075 0.189 Uiso 0.759(16) 1 calc PR A 1
H10C H 0.3731 0.2812 0.7506 0.189 Uiso 0.759(16) 1 calc PR A 1
C11 C 0.3280(7) 0.1727(11) 0.6033(9) 0.086(5) Uani 0.759(16) 1 d PGU A 1
H11A H 0.3400 0.1322 0.5642 0.128 Uiso 0.759(16) 1 calc PR A 1
H11B H 0.2869 0.1875 0.5770 0.128 Uiso 0.759(16) 1 calc PR A 1
H11C H 0.3350 0.1382 0.6575 0.128 Uiso 0.759(16) 1 calc PR A 1
C12 C 0.4277(6) 0.2435(13) 0.6425(11) 0.094(5) Uani 0.759(16) 1 d PGU A 1
H12A H 0.4404 0.2014 0.6931 0.141 Uiso 0.759(16) 1 calc PR A 1
H12B H 0.4512 0.3024 0.6543 0.141 Uiso 0.759(16) 1 calc PR A 1
H12C H 0.4321 0.2096 0.5934 0.141 Uiso 0.759(16) 1 calc PR A 1
C10' C 0.3216(8) 0.2832(14) 0.6737(12) 0.126(6) Uani 0.241(16) 1 d PGU A 2
H10D H 0.3265 0.2288 0.7134 0.189 Uiso 0.241(16) 1 calc PR A 2
H10E H 0.2818 0.2848 0.6336 0.189 Uiso 0.241(16) 1 calc PR A 2
H10F H 0.3304 0.3437 0.7063 0.189 Uiso 0.241(16) 1 calc PR A 2
C11' C 0.3608(8) 0.1613(10) 0.5949(9) 0.086(5) Uani 0.241(16) 1 d PGU A 2
H11D H 0.3861 0.1501 0.5620 0.128 Uiso 0.241(16) 1 calc PR A 2
H11E H 0.3211 0.1448 0.5596 0.128 Uiso 0.241(16) 1 calc PR A 2
H11F H 0.3732 0.1209 0.6466 0.128 Uiso 0.241(16) 1 calc PR A 2
C12' C 0.4245(7) 0.2966(12) 0.6792(10) 0.094(5) Uani 0.241(16) 1 d PGU A 2
H12D H 0.4396 0.2460 0.7226 0.141 Uiso 0.241(16) 1 calc PR A 2
H12E H 0.4239 0.3583 0.7077 0.141 Uiso 0.241(16) 1 calc PR A 2
H12F H 0.4492 0.3021 0.6446 0.141 Uiso 0.241(16) 1 calc PR A 2
Mn1 Mn 0.29459(7) 0.26481(9) 0.13576(9) 0.0488(5) Uani 1 1 d . . .
O1 O 0.3350(3) 0.3760(5) 0.2433(4) 0.0642(19) Uani 1 1 d . . .
O2 O 0.3196(4) 0.2276(5) 0.2836(5) 0.072(2) Uani 1 1 d . . .
O3 O 0.3000(4) 0.6351(5) 0.5422(5) 0.070(2) Uani 1 1 d . . .
O4 O 0.2479(3) 0.6285(4) 0.3975(4) 0.0615(19) Uani 1 1 d . . .
O5 O 0.4722(7) 0.4696(11) 0.313(2) 0.330(16) Uani 1 1 d . . .
H1W H 0.4645 0.5104 0.2725 0.495 Uiso 1 1 d R . .
H2W H 0.4959 0.4899 0.3599 0.495 Uiso 1 1 d R . .
N1 N 0.2080(4) 0.3417(6) 0.1235(5) 0.054(2) Uani 1 1 d . . .
N2 N -0.1210(4) 0.7000(6) 0.1328(5) 0.054(2) Uani 1 1 d . . .
C1 C 0.3263(4) 0.3582(6) 0.3847(6) 0.045(2) Uani 1 1 d . . .
C2 C 0.3081(4) 0.4529(6) 0.3881(6) 0.049(2) Uani 1 1 d . . .
H2 H 0.2975 0.4924 0.3383 0.058 Uiso 1 1 calc R . .
C3 C 0.3055(4) 0.4897(6) 0.4652(6) 0.048(2) Uani 1 1 d . . .
C4 C 0.3257(4) 0.4331(7) 0.5413(6) 0.049(2) Uani 1 1 d . . .
H4 H 0.3280 0.4612 0.5945 0.058 Uiso 1 1 calc R . .
C5 C 0.3421(5) 0.3364(7) 0.5394(6) 0.054(2) Uani 1 1 d . A .
C6 C 0.3431(4) 0.2999(7) 0.4595(6) 0.049(2) Uani 1 1 d . . .
H6 H 0.3553 0.2355 0.4565 0.058 Uiso 1 1 calc R . .
C7 C 0.3282(4) 0.3171(7) 0.2996(6) 0.052(2) Uani 1 1 d . . .
C8 C 0.2820(5) 0.5921(7) 0.4683(6) 0.054(2) Uani 1 1 d . . .
C9 C 0.3639(6) 0.2705(9) 0.6216(7) 0.085(4) Uani 1 1 d . . .
C13 C 0.2072(5) 0.4375(8) 0.1424(7) 0.066(3) Uani 1 1 d . . .
H13 H 0.2424 0.4724 0.1580 0.079 Uiso 1 1 calc R . .
C14 C 0.1580(5) 0.4870(7) 0.1403(7) 0.062(3) Uani 1 1 d . . .
H14 H 0.1603 0.5539 0.1537 0.074 Uiso 1 1 calc R . .
C15 C 0.1055(5) 0.4397(8) 0.1188(7) 0.061(3) Uani 1 1 d . . .
C16 C 0.1056(5) 0.3391(7) 0.0977(6) 0.059(3) Uani 1 1 d . . .
H16 H 0.0710 0.3028 0.0810 0.071 Uiso 1 1 calc R . .
C17 C 0.1557(5) 0.2964(7) 0.1017(7) 0.059(3) Uani 1 1 d . . .
H17 H 0.1544 0.2296 0.0883 0.071 Uiso 1 1 calc R . .
C18 C 0.0515(5) 0.4836(9) 0.1164(7) 0.068(3) Uani 1 1 d . . .
H18 H 0.0187 0.4428 0.1008 0.082 Uiso 1 1 calc R . .
C19 C 0.0435(5) 0.5776(9) 0.1343(7) 0.069(3) Uani 1 1 d . . .
H19 H 0.0754 0.6204 0.1483 0.082 Uiso 1 1 calc R . .
C20 C -0.1116(5) 0.6023(7) 0.1320(8) 0.068(3) Uani 1 1 d . . .
H20 H -0.1421 0.5608 0.1319 0.082 Uiso 1 1 calc R . .
C21 C -0.0622(5) 0.5598(8) 0.1313(8) 0.072(3) Uani 1 1 d . . .
H21 H -0.0600 0.4914 0.1298 0.086 Uiso 1 1 calc R . .
C22 C -0.0138(5) 0.6169(8) 0.1327(6) 0.061(3) Uani 1 1 d . . .
C23 C -0.0210(5) 0.7180(8) 0.1357(8) 0.071(3) Uani 1 1 d . . .
H23 H 0.0094 0.7606 0.1378 0.085 Uiso 1 1 calc R . .
C24 C -0.0739(5) 0.7544(7) 0.1354(7) 0.069(3) Uani 1 1 d . . .
H24 H -0.0775 0.8226 0.1373 0.083 Uiso 1 1 calc R . .
O6 O 0.4641(15) 0.511(2) 0.488(3) 0.27(2) Uani 0.50 1 d P B -1
H3W H 0.4599 0.5733 0.4810 0.398 Uiso 0.50 1 d PR B -1
H4W H 0.4327 0.4835 0.4613 0.398 Uiso 0.50 1 d PR B -1


_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
C10 C9 1.507(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C9 1.557(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C9 1.511(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10' C9 1.554(19) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C9 1.537(17) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' C9 1.485(19) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
Mn1 O3 2.078(6) 6_565 ?
Mn1 O4 2.093(6) 4_545 ?
Mn1 N2 2.246(9) 3_545 ?
Mn1 O1 2.257(7) . ?
Mn1 N1 2.292(9) . ?
Mn1 O2 2.322(7) . ?
Mn1 C7 2.600(9) . ?
O1 C7 1.269(12) . ?
O2 C7 1.244(11) . ?
O3 C8 1.269(11) . ?
O3 Mn1 2.078(6) 6_566 ?
O4 C8 1.261(11) . ?
O4 Mn1 2.093(6) 4 ?
O5 H1W 0.8317 . ?
O5 H2W 0.8258 . ?
N1 C13 1.337(13) . ?
N1 C17 1.344(12) . ?
N2 C20 1.345(12) . ?
N2 C24 1.351(13) . ?
N2 Mn1 2.246(9) 3_455 ?
C1 C2 1.365(11) . ?
C1 C6 1.387(12) . ?
C1 C7 1.510(12) . ?
C2 C3 1.372(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(12) . ?
C3 C8 1.509(12) . ?
C4 C5 1.374(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(12) . ?
C5 C9 1.540(13) . ?
C6 H6 0.9300 . ?
C13 C14 1.361(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(14) . ?
C15 C18 1.427(15) . ?
C16 C17 1.327(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.337(15) . ?
C18 H18 0.9300 . ?
C19 C22 1.482(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.335(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(14) . ?
C23 C24 1.374(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O6 H3W 0.8508 . ?
O6 H4W 0.8241 . ?

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
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O3 Mn1 O4 122.6(3) 6_565 4_545 ?
O3 Mn1 N2 87.0(3) 6_565 3_545 ?
O4 Mn1 N2 91.2(3) 4_545 3_545 ?
O3 Mn1 O1 90.6(3) 6_565 . ?
O4 Mn1 O1 146.2(3) 4_545 . ?
N2 Mn1 O1 97.2(3) 3_545 . ?
O3 Mn1 N1 86.0(3) 6_565 . ?
O4 Mn1 N1 91.4(3) 4_545 . ?
N2 Mn1 N1 172.8(3) 3_545 . ?
O1 Mn1 N1 84.3(3) . . ?
O3 Mn1 O2 147.2(3) 6_565 . ?
O4 Mn1 O2 90.2(3) 4_545 . ?
N2 Mn1 O2 91.6(3) 3_545 . ?
O1 Mn1 O2 57.1(2) . . ?
N1 Mn1 O2 95.1(3) . . ?
O3 Mn1 C7 119.7(3) 6_565 . ?
O4 Mn1 C7 117.1(3) 4_545 . ?
N2 Mn1 C7 99.6(3) 3_545 . ?
O1 Mn1 C7 29.2(3) . . ?
N1 Mn1 C7 85.1(3) . . ?
O2 Mn1 C7 28.6(3) . . ?
C7 O1 Mn1 90.5(6) . . ?
C7 O2 Mn1 88.2(6) . . ?
C8 O3 Mn1 155.0(7) . 6_566 ?
C8 O4 Mn1 133.5(6) . 4 ?
H1W O5 H2W 113.7 . . ?
C13 N1 C17 114.6(9) . . ?
C13 N1 Mn1 120.6(7) . . ?
C17 N1 Mn1 124.7(7) . . ?
C20 N2 C24 113.2(9) . . ?
C20 N2 Mn1 123.0(7) . 3_455 ?
C24 N2 Mn1 123.7(7) . 3_455 ?
C2 C1 C6 120.0(8) . . ?
C2 C1 C7 119.9(8) . . ?
C6 C1 C7 120.1(8) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 C8 120.3(8) . . ?
C4 C3 C8 119.8(8) . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.3(8) . . ?
C4 C5 C9 123.2(9) . . ?
C6 C5 C9 119.3(8) . . ?
C1 C6 C5 121.3(8) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O2 C7 O1 121.2(9) . . ?
O2 C7 C1 119.7(9) . . ?
O1 C7 C1 119.0(8) . . ?
O2 C7 Mn1 63.2(5) . . ?
O1 C7 Mn1 60.3(5) . . ?
C1 C7 Mn1 160.5(6) . . ?
O4 C8 O3 125.8(9) . . ?
O4 C8 C3 117.7(8) . . ?
O3 C8 C3 116.5(9) . . ?
C12' C9 C10 76.0(7) . . ?
C12' C9 C12 37.2(4) . . ?
C10 C9 C12 110.4(10) . . ?
C12' C9 C11' 110.3(9) . . ?
C10 C9 C11' 131.5(11) . . ?
C12 C9 C11' 77.0(7) . . ?
C12' C9 C5 112.0(12) . . ?
C10 C9 C5 111.1(11) . . ?
C12 C9 C5 110.5(11) . . ?
C11' C9 C5 110.2(10) . . ?
C12' C9 C10' 109.1(9) . . ?
C10 C9 C10' 35.4(4) . . ?
C12 C9 C10' 136.5(10) . . ?
C11' C9 C10' 106.5(10) . . ?
C5 C9 C10' 108.5(11) . . ?
C12' C9 C11 133.5(10) . . ?
C10 C9 C11 108.2(10) . . ?
C12 C9 C11 107.4(9) . . ?
C11' C9 C11 32.6(3) . . ?
C5 C9 C11 109.2(10) . . ?
C10' C9 C11 76.4(8) . . ?
N1 C13 C14 123.8(10) . . ?
N1 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 116.0(10) . . ?
C14 C15 C18 125.4(10) . . ?
C16 C15 C18 118.6(11) . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 N1 125.5(10) . . ?
C16 C17 H17 117.3 . . ?
N1 C17 H17 117.3 . . ?
C19 C18 C15 126.4(11) . . ?
C19 C18 H18 116.8 . . ?
C15 C18 H18 116.8 . . ?
C18 C19 C22 123.1(11) . . ?
C18 C19 H19 118.4 . . ?
C22 C19 H19 118.4 . . ?
C21 C20 N2 125.6(11) . . ?
C21 C20 H20 117.2 . . ?
N2 C20 H20 117.2 . . ?
C20 C21 C22 120.9(10) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 115.5(11) . . ?
C23 C22 C19 119.0(11) . . ?
C21 C22 C19 125.4(10) . . ?
C24 C23 C22 119.1(11) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N2 C24 C23 125.8(10) . . ?
N2 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
H3W O6 H4W 109.6 . . ?

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
O3 Mn1 O1 C7 176.1(6) 6_565 . . . ?
O4 Mn1 O1 C7 6.3(8) 4_545 . . . ?
N2 Mn1 O1 C7 -96.8(6) 3_545 . . . ?
N1 Mn1 O1 C7 90.2(6) . . . . ?
O2 Mn1 O1 C7 -9.6(5) . . . . ?
O3 Mn1 O2 C7 20.5(9) 6_565 . . . ?
O4 Mn1 O2 C7 -161.4(6) 4_545 . . . ?
N2 Mn1 O2 C7 107.4(6) 3_545 . . . ?
O1 Mn1 O2 C7 9.8(6) . . . . ?
N1 Mn1 O2 C7 -70.0(6) . . . . ?
O3 Mn1 N1 C13 -60.7(8) 6_565 . . . ?
O4 Mn1 N1 C13 176.7(8) 4_545 . . . ?
N2 Mn1 N1 C13 -72(3) 3_545 . . . ?
O1 Mn1 N1 C13 30.3(8) . . . . ?
O2 Mn1 N1 C13 86.4(8) . . . . ?
C7 Mn1 N1 C13 59.6(8) . . . . ?
O3 Mn1 N1 C17 122.6(8) 6_565 . . . ?
O4 Mn1 N1 C17 0.0(8) 4_545 . . . ?
N2 Mn1 N1 C17 111(2) 3_545 . . . ?
O1 Mn1 N1 C17 -146.4(8) . . . . ?
O2 Mn1 N1 C17 -90.2(8) . . . . ?
C7 Mn1 N1 C17 -117.0(8) . . . . ?
C6 C1 C2 C3 -1.2(15) . . . . ?
C7 C1 C2 C3 179.0(9) . . . . ?
C1 C2 C3 C4 4.9(15) . . . . ?
C1 C2 C3 C8 -176.3(9) . . . . ?
C2 C3 C4 C5 -7.5(16) . . . . ?
C8 C3 C4 C5 173.7(9) . . . . ?
C3 C4 C5 C6 6.0(15) . . . . ?
C3 C4 C5 C9 -179.3(11) . . . . ?
C2 C1 C6 C5 -0.2(15) . . . . ?
C7 C1 C6 C5 179.6(9) . . . . ?
C4 C5 C6 C1 -2.2(15) . . . . ?
C9 C5 C6 C1 -177.1(10) . . . . ?
Mn1 O2 C7 O1 -17.4(10) . . . . ?
Mn1 O2 C7 C1 158.1(8) . . . . ?
Mn1 O1 C7 O2 17.9(10) . . . . ?
Mn1 O1 C7 C1 -157.6(8) . . . . ?
C2 C1 C7 O2 -149.2(10) . . . . ?
C6 C1 C7 O2 31.1(14) . . . . ?
C2 C1 C7 O1 26.4(14) . . . . ?
C6 C1 C7 O1 -153.4(9) . . . . ?
C2 C1 C7 Mn1 -56(3) . . . . ?
C6 C1 C7 Mn1 124.3(19) . . . . ?
O3 Mn1 C7 O2 -167.4(6) 6_565 . . . ?
O4 Mn1 C7 O2 21.0(7) 4_545 . . . ?
N2 Mn1 C7 O2 -75.3(6) 3_545 . . . ?
O1 Mn1 C7 O2 -162.9(10) . . . . ?
N1 Mn1 C7 O2 110.1(6) . . . . ?
O3 Mn1 C7 O1 -4.5(7) 6_565 . . . ?
O4 Mn1 C7 O1 -176.1(5) 4_545 . . . ?
N2 Mn1 C7 O1 87.6(6) 3_545 . . . ?
N1 Mn1 C7 O1 -87.0(6) . . . . ?
O2 Mn1 C7 O1 162.9(10) . . . . ?
O3 Mn1 C7 C1 89(2) 6_565 . . . ?
O4 Mn1 C7 C1 -83(2) 4_545 . . . ?
N2 Mn1 C7 C1 -179(2) 3_545 . . . ?
O1 Mn1 C7 C1 93(2) . . . . ?
N1 Mn1 C7 C1 6(2) . . . . ?
O2 Mn1 C7 C1 -104(2) . . . . ?
Mn1 O4 C8 O3 -0.4(17) 4 . . . ?
Mn1 O4 C8 C3 -178.2(7) 4 . . . ?
Mn1 O3 C8 O4 27(2) 6_566 . . . ?
Mn1 O3 C8 C3 -155.0(13) 6_566 . . . ?
C2 C3 C8 O4 23.3(15) . . . . ?
C4 C3 C8 O4 -157.9(10) . . . . ?
C2 C3 C8 O3 -154.7(10) . . . . ?
C4 C3 C8 O3 24.1(14) . . . . ?
C4 C5 C9 C12' -73.9(15) . . . . ?
C6 C5 C9 C12' 100.7(13) . . . . ?
C4 C5 C9 C10 9.1(18) . . . . ?
C6 C5 C9 C10 -176.3(12) . . . . ?
C4 C5 C9 C12 -113.9(13) . . . . ?
C6 C5 C9 C12 60.8(15) . . . . ?
C4 C5 C9 C11' 162.9(12) . . . . ?
C6 C5 C9 C11' -22.5(16) . . . . ?
C4 C5 C9 C10' 46.7(16) . . . . ?
C6 C5 C9 C10' -138.7(12) . . . . ?
C4 C5 C9 C11 128.3(12) . . . . ?
C6 C5 C9 C11 -57.1(15) . . . . ?
C17 N1 C13 C14 -0.1(16) . . . . ?
Mn1 N1 C13 C14 -177.0(8) . . . . ?
N1 C13 C14 C15 0.6(18) . . . . ?
C13 C14 C15 C16 -1.3(16) . . . . ?
C13 C14 C15 C18 178.5(11) . . . . ?
C14 C15 C16 C17 1.5(15) . . . . ?
C18 C15 C16 C17 -178.3(10) . . . . ?
C15 C16 C17 N1 -1.1(17) . . . . ?
C13 N1 C17 C16 0.3(16) . . . . ?
Mn1 N1 C17 C16 177.2(8) . . . . ?
C14 C15 C18 C19 0.3(19) . . . . ?
C16 C15 C18 C19 -179.9(11) . . . . ?
C15 C18 C19 C22 -178.2(10) . . . . ?
C24 N2 C20 C21 -1.8(17) . . . . ?
Mn1 N2 C20 C21 -179.2(10) 3_455 . . . ?
N2 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 0.5(17) . . . . ?
C20 C21 C22 C19 178.4(11) . . . . ?
C18 C19 C22 C23 -167.9(11) . . . . ?
C18 C19 C22 C21 14.2(17) . . . . ?
C21 C22 C23 C24 -1.1(17) . . . . ?
C19 C22 C23 C24 -179.1(10) . . . . ?
C20 N2 C24 C23 1.2(16) . . . . ?
Mn1 N2 C24 C23 178.5(9) 3_455 . . . ?
C22 C23 C24 N2 0.2(18) . . . . ?

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 H1W O5 0.83 2.47 2.83(5) 106.8 2_655
O5 H2W O6 0.83 2.32 3.07(6) 151.5 5_666
O5 H2W O6 0.83 2.48 2.97(6) 119.5 .

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.170
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.112

# Attachment '31.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 694056'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Mn N2 O4'
_chemical_formula_weight         459.39

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                   10.3090(12)
_cell_length_b                   11.4973(14)
_cell_length_c                   11.4980(14)
_cell_angle_alpha                73.4920(10)
_cell_angle_beta                 71.7230(10)
_cell_angle_gamma                76.4970(10)
_cell_volume                     1225.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3058
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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            8939
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4436
_reflns_number_gt                3594
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.For the disorder of methyl
of tert-butyl group, the Uij of carbon atom is not reasonable.
So the carbon atoms of methyl of tert-butyl group was restrains to
have the same Uij with effective standard deviation 0.02.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0952P)²+0.3767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4436
_refine_ls_number_parameters     283
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.070
_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 0.60794(4) 0.09480(4) 1.06872(4) 0.03228(18) Uani 1 1 d . . .
O1 O 0.6799(2) 0.2320(2) 1.1478(2) 0.0468(5) Uani 1 1 d . . .
O2 O 0.8270(2) 0.0982(2) 1.0484(3) 0.0514(6) Uani 1 1 d . . .
O3 O 1.3910(2) 0.1482(2) 1.1349(2) 0.0427(5) Uani 1 1 d . . .
O4 O 1.3292(2) 0.0331(2) 1.0439(3) 0.0601(7) Uani 1 1 d . . .
N1 N 0.5874(3) 0.2596(2) 0.9028(2) 0.0426(6) Uani 1 1 d . . .
N2 N 0.5959(3) 0.9586(2) 0.2593(3) 0.0513(7) Uani 1 1 d . . .
C1 C 0.8011(3) 0.1816(3) 1.1067(3) 0.0369(7) Uani 1 1 d . . .
C2 C 0.9201(3) 0.2199(3) 1.1289(3) 0.0339(6) Uani 1 1 d . . .
C3 C 1.0520(3) 0.1523(2) 1.1010(3) 0.0325(6) Uani 1 1 d . . .
H3 H 1.0682 0.0836 1.0680 0.039 Uiso 1 1 calc R . .
C4 C 1.1598(3) 0.1899(2) 1.1234(3) 0.0320(6) Uani 1 1 d . . .
C5 C 1.1342(3) 0.2951(3) 1.1691(3) 0.0346(6) Uani 1 1 d . . .
H5 H 1.2066 0.3185 1.1846 0.041 Uiso 1 1 calc R . .
C6 C 1.0048(3) 0.3662(3) 1.1922(3) 0.0378(7) Uani 1 1 d . . .
C7 C 0.8975(3) 0.3247(3) 1.1739(3) 0.0379(7) Uani 1 1 d . . .
H7 H 0.8083 0.3684 1.1925 0.045 Uiso 1 1 calc R . .
C8 C 1.3033(3) 0.1181(2) 1.0977(3) 0.0331(6) Uani 1 1 d . . .
C9 C 0.9775(4) 0.4847(3) 1.2388(4) 0.0510(8) Uani 1 1 d . . .
C10 C 1.1102(6) 0.5465(5) 1.1877(7) 0.1076(19) Uani 1 1 d U . .
H10A H 1.0948 0.6166 1.2228 0.161 Uiso 1 1 calc R . .
H10B H 1.1308 0.5724 1.0977 0.161 Uiso 1 1 calc R . .
H10C H 1.1865 0.4887 1.2112 0.161 Uiso 1 1 calc R . .
C11 C 0.9394(9) 0.4535(5) 1.3788(5) 0.118(2) Uani 1 1 d U . .
H11A H 0.8531 0.4224 1.4104 0.177 Uiso 1 1 calc R . .
H11B H 0.9301 0.5258 1.4085 0.177 Uiso 1 1 calc R . .
H11C H 1.0103 0.3921 1.4077 0.177 Uiso 1 1 calc R . .
C12 C 0.8696(5) 0.5799(4) 1.1859(5) 0.0756(13) Uani 1 1 d U . .
H12A H 0.7795 0.5582 1.2295 0.113 Uiso 1 1 calc R . .
H12B H 0.8875 0.5831 1.0980 0.113 Uiso 1 1 calc R . .
H12C H 0.8731 0.6588 1.1965 0.113 Uiso 1 1 calc R . .
C13 C 0.5093(3) 0.3661(3) 0.9265(3) 0.0472(8) Uani 1 1 d . . .
H13 H 0.4644 0.3694 1.0097 0.057 Uiso 1 1 calc R . .
C14 C 0.4927(4) 0.4698(3) 0.8344(3) 0.0504(8) Uani 1 1 d . . .
H14 H 0.4383 0.5414 0.8556 0.061 Uiso 1 1 calc R . .
C15 C 0.5570(4) 0.4677(3) 0.7097(3) 0.0539(9) Uani 1 1 d . . .
C16 C 0.6355(6) 0.3586(4) 0.6866(4) 0.0730(12) Uani 1 1 d . . .
H16 H 0.6807 0.3525 0.6042 0.088 Uiso 1 1 calc R . .
C17 C 0.6482(5) 0.2577(3) 0.7841(4) 0.0633(10) Uani 1 1 d . . .
H17 H 0.7021 0.1851 0.7651 0.076 Uiso 1 1 calc R . .
C18 C 0.5406(6) 0.5801(4) 0.6047(4) 0.0703(12) Uani 1 1 d . . .
H18A H 0.5891 0.5581 0.5249 0.084 Uiso 1 1 calc R . .
H18B H 0.4432 0.6033 0.6071 0.084 Uiso 1 1 calc R . .
C19 C 0.5928(5) 0.6902(3) 0.6091(4) 0.0629(10) Uani 1 1 d . . .
H19A H 0.5344 0.7223 0.6811 0.076 Uiso 1 1 calc R . .
H19B H 0.6860 0.6657 0.6190 0.076 Uiso 1 1 calc R . .
C20 C 0.5926(4) 0.7886(3) 0.4911(3) 0.0554(9) Uani 1 1 d . . .
C21 C 0.4743(5) 0.8614(4) 0.4656(4) 0.0747(12) Uani 1 1 d . . .
H21 H 0.3899 0.8548 0.5259 0.090 Uiso 1 1 calc R . .
C22 C 0.4792(4) 0.9441(4) 0.3517(4) 0.0709(12) Uani 1 1 d . . .
H22 H 0.3970 0.9925 0.3381 0.085 Uiso 1 1 calc R . .
C23 C 0.7126(5) 0.8931(4) 0.2875(4) 0.0751(13) Uani 1 1 d . . .
H23 H 0.7962 0.9048 0.2276 0.090 Uiso 1 1 calc R . .
C24 C 0.7162(5) 0.8098(4) 0.3994(4) 0.0784(13) Uani 1 1 d . . .
H24 H 0.8005 0.7678 0.4139 0.094 Uiso 1 1 calc R . .


_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(2) 2_757 ?
Mn1 O3 2.124(2) 1_455 ?
Mn1 O2 2.205(2) . ?
Mn1 N2 2.289(3) 1_546 ?
Mn1 N1 2.299(3) . ?
Mn1 O1 2.377(2) . ?
Mn1 C1 2.622(3) . ?
O1 C1 1.252(4) . ?
O2 C1 1.255(4) . ?
O3 C8 1.262(3) . ?
O3 Mn1 2.124(2) 1_655 ?
O4 C8 1.236(4) . ?
O4 Mn1 2.090(2) 2_757 ?
N1 C17 1.315(5) . ?
N1 C13 1.347(4) . ?
N2 C22 1.341(5) . ?
N2 C23 1.342(5) . ?
N2 Mn1 2.289(3) 1_564 ?
C1 C2 1.509(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 C8 1.501(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(4) . ?
C6 C9 1.536(4) . ?
C7 H7 0.9300 . ?
C9 C11 1.489(7) . ?
C9 C12 1.511(5) . ?
C9 C10 1.561(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(6) . ?
C15 C18 1.515(5) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.506(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.499(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.372(6) . ?
C20 C24 1.397(6) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9300 . ?
C24 H24 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 O3 116.16(9) 2_757 1_455 ?
O4 Mn1 O2 89.27(9) 2_757 . ?
O3 Mn1 O2 154.57(9) 1_455 . ?
O4 Mn1 N2 97.84(11) 2_757 1_546 ?
O3 Mn1 N2 86.95(10) 1_455 1_546 ?
O2 Mn1 N2 89.89(11) . 1_546 ?
O4 Mn1 N1 93.53(11) 2_757 . ?
O3 Mn1 N1 83.77(9) 1_455 . ?
O2 Mn1 N1 95.01(10) . . ?
N2 Mn1 N1 167.68(10) 1_546 . ?
O4 Mn1 O1 145.78(9) 2_757 . ?
O3 Mn1 O1 97.70(8) 1_455 . ?
O2 Mn1 O1 56.96(7) . . ?
N2 Mn1 O1 88.27(10) 1_546 . ?
N1 Mn1 O1 84.97(9) . . ?
O4 Mn1 C1 117.66(9) 2_757 . ?
O3 Mn1 C1 126.12(9) 1_455 . ?
O2 Mn1 C1 28.49(9) . . ?
N2 Mn1 C1 88.37(10) 1_546 . ?
N1 Mn1 C1 90.56(9) . . ?
O1 Mn1 C1 28.48(8) . . ?
C1 O1 Mn1 86.67(17) . . ?
C1 O2 Mn1 94.53(17) . . ?
C8 O3 Mn1 123.24(19) . 1_655 ?
C8 O4 Mn1 171.6(2) . 2_757 ?
C17 N1 C13 116.8(3) . . ?
C17 N1 Mn1 124.2(2) . . ?
C13 N1 Mn1 119.0(2) . . ?
C22 N2 C23 115.5(3) . . ?
C22 N2 Mn1 124.5(2) . 1_564 ?
C23 N2 Mn1 119.8(3) . 1_564 ?
O1 C1 O2 121.8(3) . . ?
O1 C1 C2 119.7(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 Mn1 64.85(15) . . ?
O2 C1 Mn1 56.98(14) . . ?
C2 C1 Mn1 174.8(2) . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 C1 119.5(2) . . ?
C3 C2 C1 120.0(2) . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 C8 119.7(2) . . ?
C3 C4 C8 120.5(2) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 117.1(3) . . ?
C5 C6 C9 122.3(3) . . ?
C7 C6 C9 120.7(3) . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O4 C8 O3 123.7(3) . . ?
O4 C8 C4 119.4(2) . . ?
O3 C8 C4 116.8(2) . . ?
C11 C9 C12 112.6(4) . . ?
C11 C9 C6 109.0(3) . . ?
C12 C9 C6 111.5(3) . . ?
C11 C9 C10 109.3(5) . . ?
C12 C9 C10 104.3(4) . . ?
C6 C9 C10 110.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.3(3) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 116.4(3) . . ?
C16 C15 C18 122.1(4) . . ?
C14 C15 C18 121.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N1 C17 C16 123.0(4) . . ?
N1 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C19 C18 C15 115.3(3) . . ?
C19 C18 H18A 108.5 . . ?
C15 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C15 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 110.9(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C24 116.2(3) . . ?
C21 C20 C19 123.2(4) . . ?
C24 C20 C19 120.6(4) . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N2 C22 C21 123.6(4) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N2 C23 C24 124.1(4) . . ?
N2 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C20 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C20 C24 H24 120.2 . . ?

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
O4 Mn1 O1 C1 -11.6(3) 2_757 . . . ?
O3 Mn1 O1 C1 176.47(18) 1_455 . . . ?
O2 Mn1 O1 C1 -1.22(18) . . . . ?
N2 Mn1 O1 C1 89.78(19) 1_546 . . . ?
N1 Mn1 O1 C1 -100.53(19) . . . . ?
O4 Mn1 O2 C1 175.4(2) 2_757 . . . ?
O3 Mn1 O2 C1 -4.1(3) 1_455 . . . ?
N2 Mn1 O2 C1 -86.8(2) 1_546 . . . ?
N1 Mn1 O2 C1 81.9(2) . . . . ?
O1 Mn1 O2 C1 1.22(18) . . . . ?
O4 Mn1 N1 C17 -20.2(3) 2_757 . . . ?
O3 Mn1 N1 C17 -136.2(3) 1_455 . . . ?
O2 Mn1 N1 C17 69.3(3) . . . . ?
N2 Mn1 N1 C17 -177.6(5) 1_546 . . . ?
O1 Mn1 N1 C17 125.5(3) . . . . ?
C1 Mn1 N1 C17 97.5(3) . . . . ?
O4 Mn1 N1 C13 160.1(2) 2_757 . . . ?
O3 Mn1 N1 C13 44.2(2) 1_455 . . . ?
O2 Mn1 N1 C13 -110.3(2) . . . . ?
N2 Mn1 N1 C13 2.8(6) 1_546 . . . ?
O1 Mn1 N1 C13 -54.1(2) . . . . ?
C1 Mn1 N1 C13 -82.1(2) . . . . ?
Mn1 O1 C1 O2 2.1(3) . . . . ?
Mn1 O1 C1 C2 -177.1(3) . . . . ?
Mn1 O2 C1 O1 -2.3(3) . . . . ?
Mn1 O2 C1 C2 176.9(2) . . . . ?
O4 Mn1 C1 O1 172.64(18) 2_757 . . . ?
O3 Mn1 C1 O1 -4.3(2) 1_455 . . . ?
O2 Mn1 C1 O1 177.9(3) . . . . ?
N2 Mn1 C1 O1 -89.37(19) 1_546 . . . ?
N1 Mn1 C1 O1 78.35(19) . . . . ?
O4 Mn1 C1 O2 -5.2(2) 2_757 . . . ?
O3 Mn1 C1 O2 177.81(18) 1_455 . . . ?
N2 Mn1 C1 O2 92.8(2) 1_546 . . . ?
N1 Mn1 C1 O2 -99.5(2) . . . . ?
O1 Mn1 C1 O2 -177.9(3) . . . . ?
O4 Mn1 C1 C2 -37(2) 2_757 . . . ?
O3 Mn1 C1 C2 146(2) 1_455 . . . ?
O2 Mn1 C1 C2 -31(2) . . . . ?
N2 Mn1 C1 C2 61(2) 1_546 . . . ?
N1 Mn1 C1 C2 -131(2) . . . . ?
O1 Mn1 C1 C2 151(3) . . . . ?
O1 C1 C2 C7 -11.5(4) . . . . ?
O2 C1 C2 C7 169.3(3) . . . . ?
Mn1 C1 C2 C7 -161(2) . . . . ?
O1 C1 C2 C3 170.2(3) . . . . ?
O2 C1 C2 C3 -9.0(4) . . . . ?
Mn1 C1 C2 C3 21(3) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C3 C4 C8 178.5(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C8 C4 C5 C6 178.8(3) . . . . ?
C4 C5 C6 C7 3.2(4) . . . . ?
C4 C5 C6 C9 -178.1(3) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C5 C6 C7 C2 -3.0(5) . . . . ?
C9 C6 C7 C2 178.3(3) . . . . ?
Mn1 O4 C8 O3 -66.3(16) 2_757 . . . ?
Mn1 O4 C8 C4 114.6(14) 2_757 . . . ?
Mn1 O3 C8 O4 17.7(4) 1_655 . . . ?
Mn1 O3 C8 C4 -163.19(18) 1_655 . . . ?
C5 C4 C8 O4 -171.8(3) . . . . ?
C3 C4 C8 O4 7.8(4) . . . . ?
C5 C4 C8 O3 9.1(4) . . . . ?
C3 C4 C8 O3 -171.3(3) . . . . ?
C5 C6 C9 C11 -89.3(5) . . . . ?
C7 C6 C9 C11 89.4(5) . . . . ?
C5 C6 C9 C12 145.8(4) . . . . ?
C7 C6 C9 C12 -35.6(5) . . . . ?
C5 C6 C9 C10 30.5(5) . . . . ?
C7 C6 C9 C10 -150.8(4) . . . . ?
C17 N1 C13 C14 -0.8(5) . . . . ?
Mn1 N1 C13 C14 178.9(3) . . . . ?
N1 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C14 C15 C18 179.6(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C18 C15 C16 C17 -179.8(4) . . . . ?
C13 N1 C17 C16 0.5(6) . . . . ?
Mn1 N1 C17 C16 -179.1(3) . . . . ?
C15 C16 C17 N1 -0.1(7) . . . . ?
C16 C15 C18 C19 -118.8(5) . . . . ?
C14 C15 C18 C19 61.5(6) . . . . ?
C15 C18 C19 C20 170.9(4) . . . . ?
C18 C19 C20 C21 74.5(5) . . . . ?
C18 C19 C20 C24 -104.8(5) . . . . ?
C24 C20 C21 C22 4.2(7) . . . . ?
C19 C20 C21 C22 -175.1(4) . . . . ?
C23 N2 C22 C21 -4.8(7) . . . . ?
Mn1 N2 C22 C21 179.9(4) 1_564 . . . ?
C20 C21 C22 N2 0.7(8) . . . . ?
C22 N2 C23 C24 4.0(7) . . . . ?
Mn1 N2 C23 C24 179.6(4) 1_564 . . . ?
N2 C23 C24 C20 0.8(8) . . . . ?
C21 C20 C24 C23 -4.9(7) . . . . ?
C19 C20 C24 C23 174.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.076

# Attachment '41.cif'

data_e
_database_code_depnum_ccdc_archive 'CCDC 694057'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Mn N2 O4'
_chemical_formula_weight         417.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.934(11)
_cell_length_b                   10.242(11)
_cell_length_c                   11.064(12)
_cell_angle_alpha                78.351(12)
_cell_angle_beta                 82.391(13)
_cell_angle_gamma                67.257(12)
_cell_volume                     1014.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2202
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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            6765
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0354
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3680
_reflns_number_gt                2986
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.4324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3680
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.46213(5) 0.86228(4) 0.38081(4) 0.02949(16) Uani 1 1 d . . .
O1 O 0.3523(3) 0.8054(2) 0.23458(19) 0.0453(5) Uani 1 1 d . . .
O2 O 0.5005(2) 0.6377(2) 0.36678(18) 0.0379(5) Uani 1 1 d . . .
O3 O 0.3929(2) 0.1818(2) 0.48130(17) 0.0413(5) Uani 1 1 d . . .
O4 O 0.3720(2) 0.0875(2) 0.32350(18) 0.0380(5) Uani 1 1 d . . .
N1 N 0.2739(3) 0.8595(3) 0.5243(2) 0.0406(6) Uani 1 1 d . . .
N2 N -0.3515(3) 0.8617(3) 1.2320(2) 0.0383(6) Uani 1 1 d . . .
C1 C 0.3799(3) 0.5606(3) 0.2399(3) 0.0329(6) Uani 1 1 d . . .
C2 C 0.3917(3) 0.4345(3) 0.3216(3) 0.0333(6) Uani 1 1 d . . .
H2 H 0.4167 0.4229 0.4022 0.040 Uiso 1 1 calc R . .
C3 C 0.3659(3) 0.3253(3) 0.2820(2) 0.0313(6) Uani 1 1 d . . .
C4 C 0.3308(3) 0.3438(3) 0.1603(3) 0.0340(6) Uani 1 1 d . . .
H4 H 0.3160 0.2702 0.1335 0.041 Uiso 1 1 calc R . .
C5 C 0.3173(3) 0.4693(3) 0.0781(3) 0.0361(7) Uani 1 1 d . . .
C6 C 0.3408(3) 0.5786(3) 0.1198(3) 0.0371(7) Uani 1 1 d . . .
H6 H 0.3300 0.6643 0.0665 0.044 Uiso 1 1 calc R . .
C7 C 0.4127(3) 0.6757(3) 0.2826(3) 0.0338(6) Uani 1 1 d . . .
C8 C 0.3791(3) 0.1882(3) 0.3693(2) 0.0310(6) Uani 1 1 d . . .
C9 C 0.2788(4) 0.4853(4) -0.0532(3) 0.0545(9) Uani 1 1 d . . .
H9A H 0.3316 0.3969 -0.0840 0.082 Uiso 1 1 calc R . .
H9B H 0.3046 0.5609 -0.1041 0.082 Uiso 1 1 calc R . .
H9C H 0.1757 0.5084 -0.0547 0.082 Uiso 1 1 calc R . .
C10 C 0.1850(4) 0.9775(4) 0.5696(3) 0.0549(9) Uani 1 1 d . . .
H10 H 0.1976 1.0637 0.5387 0.066 Uiso 1 1 calc R . .
C11 C 0.0745(4) 0.9768(4) 0.6609(3) 0.0614(10) Uani 1 1 d . . .
H11 H 0.0151 1.0614 0.6895 0.074 Uiso 1 1 calc R . .
C12 C 0.0527(3) 0.8501(4) 0.7093(3) 0.0440(8) Uani 1 1 d . . .
C13 C 0.1447(4) 0.7288(4) 0.6626(3) 0.0516(9) Uani 1 1 d . . .
H13 H 0.1345 0.6412 0.6923 0.062 Uiso 1 1 calc R . .
C14 C 0.2519(4) 0.7373(4) 0.5718(3) 0.0477(8) Uani 1 1 d . . .
H14 H 0.3121 0.6539 0.5418 0.057 Uiso 1 1 calc R . .
C15 C -0.0616(4) 0.8445(5) 0.8130(3) 0.0569(10) Uani 1 1 d . . .
H15A H -0.1552 0.9175 0.7891 0.068 Uiso 1 1 calc R . .
H15B H -0.0709 0.7518 0.8251 0.068 Uiso 1 1 calc R . .
C16 C -0.0261(4) 0.8674(5) 0.9321(3) 0.0637(11) Uani 1 1 d . . .
H16A H -0.0159 0.9597 0.9192 0.076 Uiso 1 1 calc R . .
H16B H 0.0674 0.7941 0.9557 0.076 Uiso 1 1 calc R . .
C17 C -0.3810(4) 0.9598(4) 1.1292(3) 0.0544(9) Uani 1 1 d . . .
H17 H -0.4750 1.0291 1.1227 0.065 Uiso 1 1 calc R . .
C18 C -0.2791(4) 0.9633(4) 1.0323(3) 0.0572(10) Uani 1 1 d . . .
H18 H -0.3054 1.0339 0.9629 0.069 Uiso 1 1 calc R . .
C19 C -0.1391(4) 0.8633(4) 1.0375(3) 0.0455(8) Uani 1 1 d . . .
C20 C -0.1081(4) 0.7609(4) 1.1434(3) 0.0551(9) Uani 1 1 d . . .
H20 H -0.0151 0.6902 1.1518 0.066 Uiso 1 1 calc R . .
C21 C -0.2163(4) 0.7644(4) 1.2367(3) 0.0487(8) Uani 1 1 d . . .
H21 H -0.1928 0.6945 1.3069 0.058 Uiso 1 1 calc R . .


_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 2.099(3) 2_666 ?
Mn1 O4 2.119(3) 1_565 ?
Mn1 O2 2.216(3) . ?
Mn1 N1 2.292(3) . ?
Mn1 N2 2.308(3) 1_654 ?
Mn1 O1 2.343(3) . ?
Mn1 C7 2.604(3) . ?
O1 C7 1.260(4) . ?
O2 C7 1.260(4) . ?
O3 C8 1.250(3) . ?
O3 Mn1 2.099(3) 2_666 ?
O4 C8 1.266(3) . ?
O4 Mn1 2.118(3) 1_545 ?
N1 C10 1.339(4) . ?
N1 C14 1.344(4) . ?
N2 C21 1.328(4) . ?
N2 C17 1.337(4) . ?
N2 Mn1 2.308(3) 1_456 ?
C1 C6 1.390(4) . ?
C1 C2 1.392(4) . ?
C1 C7 1.511(4) . ?
C2 C3 1.400(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 C8 1.505(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 C9 1.512(4) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(5) . ?
C12 C15 1.512(4) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.493(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.514(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 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
O3 Mn1 O4 108.22(8) 2_666 1_565 ?
O3 Mn1 O2 97.95(8) 2_666 . ?
O4 Mn1 O2 153.58(9) 1_565 . ?
O3 Mn1 N1 92.08(13) 2_666 . ?
O4 Mn1 N1 94.07(9) 1_565 . ?
O2 Mn1 N1 88.35(9) . . ?
O3 Mn1 N2 89.56(12) 2_666 1_654 ?
O4 Mn1 N2 86.48(9) 1_565 1_654 ?
O2 Mn1 N2 90.32(8) . 1_654 ?
N1 Mn1 N2 178.01(9) . 1_654 ?
O3 Mn1 O1 155.42(9) 2_666 . ?
O4 Mn1 O1 95.89(9) 1_565 . ?
O2 Mn1 O1 57.74(7) . . ?
N1 Mn1 O1 90.91(12) . . ?
N2 Mn1 O1 87.14(12) 1_654 . ?
O3 Mn1 C7 126.84(10) 2_666 . ?
O4 Mn1 C7 124.79(11) 1_565 . ?
O2 Mn1 C7 28.89(9) . . ?
N1 Mn1 C7 88.15(11) . . ?
N2 Mn1 C7 89.97(10) 1_654 . ?
O1 Mn1 C7 28.92(8) . . ?
C7 O1 Mn1 87.09(18) . . ?
C7 O2 Mn1 92.91(16) . . ?
C8 O3 Mn1 146.5(2) . 2_666 ?
C8 O4 Mn1 130.42(19) . 1_545 ?
C10 N1 C14 116.5(3) . . ?
C10 N1 Mn1 122.0(2) . . ?
C14 N1 Mn1 121.4(2) . . ?
C21 N2 C17 116.2(3) . . ?
C21 N2 Mn1 124.6(2) . 1_456 ?
C17 N2 Mn1 119.0(2) . 1_456 ?
C6 C1 C2 120.0(3) . . ?
C6 C1 C7 120.7(2) . . ?
C2 C1 C7 119.3(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C8 120.5(2) . . ?
C2 C3 C8 120.2(3) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C9 120.1(3) . . ?
C6 C5 C9 121.5(3) . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 122.0(3) . . ?
O2 C7 C1 118.0(3) . . ?
O1 C7 C1 120.0(3) . . ?
O2 C7 Mn1 58.20(14) . . ?
O1 C7 Mn1 63.99(17) . . ?
C1 C7 Mn1 173.69(19) . . ?
O3 C8 O4 124.4(3) . . ?
O3 C8 C3 118.7(2) . . ?
O4 C8 C3 116.8(2) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 122.9(3) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 C15 121.8(3) . . ?
C11 C12 C15 121.3(3) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N1 C14 C13 123.6(3) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C12 112.9(3) . . ?
C16 C15 H15A 109.0 . . ?
C12 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C19 114.2(3) . . ?
C15 C16 H16A 108.7 . . ?
C19 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C19 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N2 C17 C18 123.3(3) . . ?
N2 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 116.5(3) . . ?
C18 C19 C16 120.8(3) . . ?
C20 C19 C16 122.7(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N2 C21 C20 123.9(3) . . ?
N2 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?

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
O3 Mn1 O1 C7 12.5(3) 2_666 . . . ?
O4 Mn1 O1 C7 -178.70(17) 1_565 . . . ?
O2 Mn1 O1 C7 2.95(16) . . . . ?
N1 Mn1 O1 C7 -84.52(18) . . . . ?
N2 Mn1 O1 C7 95.14(18) 1_654 . . . ?
O3 Mn1 O2 C7 -178.97(17) 2_666 . . . ?
O4 Mn1 O2 C7 -6.7(3) 1_565 . . . ?
N1 Mn1 O2 C7 89.16(19) . . . . ?
N2 Mn1 O2 C7 -89.37(19) 1_654 . . . ?
O1 Mn1 O2 C7 -2.96(16) . . . . ?
O3 Mn1 N1 C10 88.3(3) 2_666 . . . ?
O4 Mn1 N1 C10 -20.2(3) 1_565 . . . ?
O2 Mn1 N1 C10 -173.8(3) . . . . ?
N2 Mn1 N1 C10 -126(3) 1_654 . . . ?
O1 Mn1 N1 C10 -116.1(3) . . . . ?
C7 Mn1 N1 C10 -144.9(3) . . . . ?
O3 Mn1 N1 C14 -88.4(3) 2_666 . . . ?
O4 Mn1 N1 C14 163.2(3) 1_565 . . . ?
O2 Mn1 N1 C14 9.5(3) . . . . ?
N2 Mn1 N1 C14 57(3) 1_654 . . . ?
O1 Mn1 N1 C14 67.2(3) . . . . ?
C7 Mn1 N1 C14 38.4(3) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C7 C1 C2 C3 -178.1(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C8 179.7(3) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C8 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C9 -179.9(3) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
C7 C1 C6 C5 176.9(3) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C9 C5 C6 C1 -178.3(3) . . . . ?
Mn1 O2 C7 O1 5.5(3) . . . . ?
Mn1 O2 C7 C1 -174.2(2) . . . . ?
Mn1 O1 C7 O2 -5.2(3) . . . . ?
Mn1 O1 C7 C1 174.5(2) . . . . ?
C6 C1 C7 O2 -151.7(3) . . . . ?
C2 C1 C7 O2 27.2(4) . . . . ?
C6 C1 C7 O1 28.6(4) . . . . ?
C2 C1 C7 O1 -152.5(3) . . . . ?
C6 C1 C7 Mn1 156.7(18) . . . . ?
C2 C1 C7 Mn1 -24(2) . . . . ?
O3 Mn1 C7 O2 1.3(2) 2_666 . . . ?
O4 Mn1 C7 O2 176.40(15) 1_565 . . . ?
N1 Mn1 C7 O2 -89.94(19) . . . . ?
N2 Mn1 C7 O2 90.70(18) 1_654 . . . ?
O1 Mn1 C7 O2 174.8(3) . . . . ?
O3 Mn1 C7 O1 -173.55(15) 2_666 . . . ?
O4 Mn1 C7 O1 1.6(2) 1_565 . . . ?
O2 Mn1 C7 O1 -174.8(3) . . . . ?
N1 Mn1 C7 O1 95.24(19) . . . . ?
N2 Mn1 C7 O1 -84.12(19) 1_654 . . . ?
O3 Mn1 C7 C1 56(2) 2_666 . . . ?
O4 Mn1 C7 C1 -129(2) 1_565 . . . ?
O2 Mn1 C7 C1 54.5(19) . . . . ?
N1 Mn1 C7 C1 -35(2) . . . . ?
N2 Mn1 C7 C1 145(2) 1_654 . . . ?
O1 Mn1 C7 C1 -131(2) . . . . ?
Mn1 O3 C8 O4 94.7(4) 2_666 . . . ?
Mn1 O3 C8 C3 -86.9(4) 2_666 . . . ?
Mn1 O4 C8 O3 -28.6(4) 1_545 . . . ?
Mn1 O4 C8 C3 152.9(2) 1_545 . . . ?
C4 C3 C8 O3 -171.4(3) . . . . ?
C2 C3 C8 O3 9.9(4) . . . . ?
C4 C3 C8 O4 7.2(4) . . . . ?
C2 C3 C8 O4 -171.6(3) . . . . ?
C14 N1 C10 C11 -0.1(5) . . . . ?
Mn1 N1 C10 C11 -176.9(3) . . . . ?
N1 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C15 177.0(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C15 C12 C13 C14 -177.2(3) . . . . ?
C10 N1 C14 C13 -0.1(5) . . . . ?
Mn1 N1 C14 C13 176.7(3) . . . . ?
C12 C13 C14 N1 0.2(5) . . . . ?
C13 C12 C15 C16 109.3(4) . . . . ?
C11 C12 C15 C16 -67.5(5) . . . . ?
C12 C15 C16 C19 179.6(3) . . . . ?
C21 N2 C17 C18 -0.4(5) . . . . ?
Mn1 N2 C17 C18 -176.4(3) 1_456 . . . ?
N2 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C17 C18 C19 C16 -179.4(3) . . . . ?
C15 C16 C19 C18 -63.3(5) . . . . ?
C15 C16 C19 C20 116.9(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C16 C19 C20 C21 179.4(3) . . . . ?
C17 N2 C21 C20 0.4(5) . . . . ?
Mn1 N2 C21 C20 176.1(3) 1_456 . . . ?
C19 C20 C21 N2 0.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.060

# Attachment '51.cif'

data_c2
_database_code_depnum_ccdc_archive 'CCDC 694058'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Mn3 N4 O20'
_chemical_formula_weight         1347.98

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                   9.8326(13)
_cell_length_b                   10.9290(15)
_cell_length_c                   16.539(2)
_cell_angle_alpha                71.419(2)
_cell_angle_beta                 79.114(2)
_cell_angle_gamma                70.6480(10)
_cell_volume                     1582.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             697
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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            11860
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5848
_reflns_number_gt                4936
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.6738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5848
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.42282(3) 0.34860(3) 0.417211(19) 0.02978(9) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.5000 0.02615(11) Uani 1 2 d S . .
O1 O 0.50506(17) 0.26649(14) 0.31008(10) 0.0457(4) Uani 1 1 d . . .
O2 O 0.54731(16) 0.04341(14) 0.36509(9) 0.0428(4) Uani 1 1 d . . .
O3 O 0.8659(3) -0.26219(19) 0.19950(13) 0.0793(6) Uani 1 1 d . . .
H3 H 0.9117 -0.3341 0.1891 0.119 Uiso 1 1 calc R . .
O4 O 0.9150(3) -0.1829(2) 0.06057(14) 0.1068(9) Uani 1 1 d . . .
O5 O 0.15986(15) 0.36943(14) 0.41371(10) 0.0411(4) Uani 1 1 d . . .
O6 O 0.31689(13) 0.19206(13) 0.48595(9) 0.0347(3) Uani 1 1 d . . .
O7 O -0.36114(15) 0.33606(14) 0.44276(10) 0.0433(4) Uani 1 1 d . . .
O8 O -0.38352(16) 0.13302(16) 0.50486(11) 0.0495(4) Uani 1 1 d . . .
O9 O 0.33643(18) 0.44113(17) 0.52058(11) 0.0565(5) Uani 1 1 d . . .
H1W H 0.2623 0.4242 0.5478 0.085 Uiso 1 1 d R . .
H2W H 0.3496 0.5057 0.5309 0.085 Uiso 1 1 d R . .
O10 O 0.0886(2) 0.40824(19) 0.61511(13) 0.0705(5) Uani 1 1 d . . .
H3W H 0.0182 0.4775 0.6092 0.106 Uiso 1 1 d R . .
H4W H 0.0882 0.3583 0.6647 0.106 Uiso 1 1 d R . .
N1 N 0.4035(2) 0.54809(18) 0.32006(13) 0.0472(5) Uani 1 1 d . . .
N2 N 0.0080(3) 1.5030(2) 0.17372(15) 0.0664(6) Uani 1 1 d . . .
C1 C 0.5561(2) 0.1466(2) 0.30597(13) 0.0352(5) Uani 1 1 d . . .
C2 C 0.6372(2) 0.1243(2) 0.22237(13) 0.0383(5) Uani 1 1 d . . .
C3 C 0.6447(2) 0.2339(2) 0.15172(15) 0.0466(5) Uani 1 1 d . . .
H3A H 0.5985 0.3208 0.1565 0.056 Uiso 1 1 calc R . .
C4 C 0.7198(3) 0.2162(3) 0.07412(16) 0.0561(6) Uani 1 1 d . . .
C5 C 0.7913(3) 0.0855(3) 0.06938(16) 0.0587(7) Uani 1 1 d . . .
H5 H 0.8438 0.0718 0.0184 0.070 Uiso 1 1 calc R . .
C6 C 0.7860(3) -0.0255(2) 0.13934(15) 0.0497(6) Uani 1 1 d . . .
C7 C 0.7082(2) -0.0062(2) 0.21598(14) 0.0417(5) Uani 1 1 d . . .
H7 H 0.7036 -0.0800 0.2627 0.050 Uiso 1 1 calc R . .
C8 C 0.8629(3) -0.1639(3) 0.12925(18) 0.0604(7) Uani 1 1 d . . .
C9 C 0.7219(4) 0.3372(3) -0.00328(18) 0.0816(10) Uani 1 1 d . . .
H9A H 0.8119 0.3175 -0.0381 0.122 Uiso 1 1 calc R . .
H9B H 0.7121 0.4143 0.0157 0.122 Uiso 1 1 calc R . .
H9C H 0.6432 0.3560 -0.0362 0.122 Uiso 1 1 calc R . .
C10 C 0.18695(19) 0.25643(19) 0.46718(13) 0.0299(4) Uani 1 1 d . . .
C11 C 0.07011(19) 0.19186(18) 0.51214(13) 0.0294(4) Uani 1 1 d . . .
C12 C -0.06663(19) 0.24055(18) 0.48297(13) 0.0301(4) Uani 1 1 d . . .
H12 H -0.0897 0.3184 0.4378 0.036 Uiso 1 1 calc R . .
C13 C -0.16918(19) 0.17156(19) 0.52210(13) 0.0309(4) Uani 1 1 d . . .
C14 C -0.1345(2) 0.0559(2) 0.59016(14) 0.0352(5) Uani 1 1 d . . .
H14 H -0.2025 0.0093 0.6148 0.042 Uiso 1 1 calc R . .
C15 C -0.0001(2) 0.0088(2) 0.62210(13) 0.0352(5) Uani 1 1 d . . .
C16 C 0.1015(2) 0.07844(19) 0.58198(13) 0.0325(4) Uani 1 1 d . . .
H16 H 0.1921 0.0483 0.6024 0.039 Uiso 1 1 calc R . .
C17 C 0.0384(3) -0.1175(2) 0.69567(16) 0.0501(6) Uani 1 1 d . . .
H17A H -0.0338 -0.1636 0.7067 0.075 Uiso 1 1 calc R . .
H17B H 0.0426 -0.0934 0.7459 0.075 Uiso 1 1 calc R . .
H17C H 0.1310 -0.1756 0.6811 0.075 Uiso 1 1 calc R . .
C18 C -0.3137(2) 0.2161(2) 0.48772(14) 0.0341(5) Uani 1 1 d . . .
C19 C 0.5210(3) 0.5684(3) 0.2681(2) 0.0851(11) Uani 1 1 d . . .
H19 H 0.6074 0.4991 0.2753 0.102 Uiso 1 1 calc R . .
C20 C 0.5211(4) 0.6849(3) 0.2054(2) 0.0901(12) Uani 1 1 d . . .
H20 H 0.6067 0.6935 0.1721 0.108 Uiso 1 1 calc R . .
C21 C 0.3976(3) 0.7884(2) 0.19118(17) 0.0580(7) Uani 1 1 d . . .
C22 C 0.2733(3) 0.7681(3) 0.2433(2) 0.0675(8) Uani 1 1 d . . .
H22 H 0.1850 0.8348 0.2353 0.081 Uiso 1 1 calc R . .
C23 C 0.2823(3) 0.6474(2) 0.30720(17) 0.0543(6) Uani 1 1 d . . .
H23 H 0.1990 0.6363 0.3424 0.065 Uiso 1 1 calc R . .
C24 C 0.3963(4) 0.9201(3) 0.1227(2) 0.0747(9) Uani 1 1 d . . .
H24A H 0.4946 0.9260 0.1079 0.090 Uiso 1 1 calc R . .
H24B H 0.3619 0.9193 0.0716 0.090 Uiso 1 1 calc R . .
C25 C 0.3039(4) 1.0417(3) 0.1494(2) 0.0774(9) Uani 1 1 d . . .
H25A H 0.3330 1.0378 0.2033 0.093 Uiso 1 1 calc R . .
H25B H 0.2043 1.0389 0.1597 0.093 Uiso 1 1 calc R . .
C26 C 0.3100(3) 1.1765(2) 0.08479(18) 0.0613(7) Uani 1 1 d . . .
H26A H 0.4072 1.1844 0.0778 0.074 Uiso 1 1 calc R . .
H26B H 0.2865 1.1798 0.0296 0.074 Uiso 1 1 calc R . .
C27 C 0.2045(3) 1.2917(2) 0.11556(15) 0.0511(6) Uani 1 1 d . . .
C28 C 0.0652(3) 1.3464(3) 0.09147(19) 0.0686(8) Uani 1 1 d . . .
H28 H 0.0348 1.3125 0.0554 0.082 Uiso 1 1 calc R . .
C29 C -0.0282(3) 1.4511(3) 0.1211(2) 0.0781(9) Uani 1 1 d . . .
H29 H -0.1212 1.4875 0.1036 0.094 Uiso 1 1 calc R . .
C30 C 0.1400(4) 1.4461(3) 0.19955(19) 0.0686(8) Uani 1 1 d . . .
H30 H 0.1666 1.4786 0.2379 0.082 Uiso 1 1 calc R . .
C31 C 0.2387(3) 1.3421(3) 0.17238(18) 0.0629(7) Uani 1 1 d . . .
H31 H 0.3297 1.3052 0.1927 0.076 Uiso 1 1 calc R . .


_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 O1 2.1424(15) . ?
Mn1 O9 2.1566(16) . ?
Mn1 O6 2.1905(13) . ?
Mn1 O7 2.1952(14) 1_655 ?
Mn1 N1 2.2315(18) . ?
Mn1 O5 2.5295(14) . ?
Mn2 O2 2.1212(15) . ?
Mn2 O2 2.1212(15) 2_656 ?
Mn2 O8 2.1550(14) 1_655 ?
Mn2 O8 2.1551(14) 2_556 ?
Mn2 O6 2.2459(13) . ?
Mn2 O6 2.2459(13) 2_656 ?
O1 C1 1.258(2) . ?
O2 C1 1.251(2) . ?
O3 C8 1.305(3) . ?
O3 H3 0.8200 . ?
O4 C8 1.207(3) . ?
O5 C10 1.246(2) . ?
O6 C10 1.280(2) . ?
O7 C18 1.263(3) . ?
O7 Mn1 2.1952(14) 1_455 ?
O8 C18 1.245(2) . ?
O8 Mn2 2.1550(14) 1_455 ?
O9 H1W 0.8244 . ?
O9 H2W 0.8302 . ?
O10 H3W 0.8326 . ?
O10 H4W 0.8276 . ?
N1 C23 1.317(3) . ?
N1 C19 1.340(3) . ?
N2 C30 1.326(4) . ?
N2 C29 1.330(4) . ?
C1 C2 1.509(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.391(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C9 1.522(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(3) . ?
C6 C8 1.497(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.500(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.397(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(3) . ?
C13 C18 1.500(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(3) . ?
C15 C17 1.512(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.362(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(4) . ?
C21 C24 1.520(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.486(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.532(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.505(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C31 1.368(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.366(4) . ?
C30 H30 0.9300 . ?
C31 H31 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
O1 Mn1 O9 177.12(6) . . ?
O1 Mn1 O6 93.75(6) . . ?
O9 Mn1 O6 88.22(6) . . ?
O1 Mn1 O7 93.25(6) . 1_655 ?
O9 Mn1 O7 87.46(6) . 1_655 ?
O6 Mn1 O7 122.19(5) . 1_655 ?
O1 Mn1 N1 84.91(7) . . ?
O9 Mn1 N1 92.28(7) . . ?
O6 Mn1 N1 146.21(6) . . ?
O7 Mn1 N1 91.57(6) 1_655 . ?
O1 Mn1 O5 96.55(6) . . ?
O9 Mn1 O5 82.87(6) . . ?
O6 Mn1 O5 54.78(5) . . ?
O7 Mn1 O5 169.90(6) 1_655 . ?
N1 Mn1 O5 91.74(6) . . ?
O2 Mn2 O2 180.00(8) . 2_656 ?
O2 Mn2 O8 90.62(6) . 1_655 ?
O2 Mn2 O8 89.38(6) 2_656 1_655 ?
O2 Mn2 O8 89.38(6) . 2_556 ?
O2 Mn2 O8 90.62(6) 2_656 2_556 ?
O8 Mn2 O8 180.0 1_655 2_556 ?
O2 Mn2 O6 90.86(5) . . ?
O2 Mn2 O6 89.14(5) 2_656 . ?
O8 Mn2 O6 80.86(5) 1_655 . ?
O8 Mn2 O6 99.14(5) 2_556 . ?
O2 Mn2 O6 89.14(5) . 2_656 ?
O2 Mn2 O6 90.86(5) 2_656 2_656 ?
O8 Mn2 O6 99.14(5) 1_655 2_656 ?
O8 Mn2 O6 80.86(5) 2_556 2_656 ?
O6 Mn2 O6 180.0 . 2_656 ?
C1 O1 Mn1 131.43(14) . . ?
C1 O2 Mn2 134.88(13) . . ?
C8 O3 H3 109.5 . . ?
C10 O5 Mn1 84.71(11) . . ?
C10 O6 Mn1 99.58(11) . . ?
C10 O6 Mn2 148.18(12) . . ?
Mn1 O6 Mn2 103.37(5) . . ?
C18 O7 Mn1 103.91(12) . 1_455 ?
C18 O8 Mn2 165.57(16) . 1_455 ?
Mn1 O9 H1W 114.8 . . ?
Mn1 O9 H2W 131.8 . . ?
H1W O9 H2W 111.2 . . ?
H3W O10 H4W 112.1 . . ?
C23 N1 C19 116.6(2) . . ?
C23 N1 Mn1 124.64(16) . . ?
C19 N1 Mn1 118.69(17) . . ?
C30 N2 C29 116.9(2) . . ?
O2 C1 O1 126.13(19) . . ?
O2 C1 C2 116.64(18) . . ?
O1 C1 C2 117.23(19) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 120.33(19) . . ?
C7 C2 C1 120.14(19) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C9 121.3(2) . . ?
C3 C4 C9 120.6(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C8 121.6(2) . . ?
C5 C6 C8 118.6(2) . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O4 C8 O3 122.6(3) . . ?
O4 C8 C6 122.2(3) . . ?
O3 C8 C6 115.2(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 O6 120.40(17) . . ?
O5 C10 C11 121.79(17) . . ?
O6 C10 C11 117.81(17) . . ?
C12 C11 C16 119.79(17) . . ?
C12 C11 C10 120.96(17) . . ?
C16 C11 C10 119.20(16) . . ?
C11 C12 C13 119.43(18) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.99(17) . . ?
C14 C13 C18 119.43(17) . . ?
C12 C13 C18 120.47(18) . . ?
C15 C14 C13 121.27(18) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.02(18) . . ?
C14 C15 C17 121.43(18) . . ?
C16 C15 C17 120.50(18) . . ?
C11 C16 C15 121.43(18) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 O7 122.04(18) . . ?
O8 C18 C13 118.65(19) . . ?
O7 C18 C13 119.31(17) . . ?
N1 C19 C20 123.8(3) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 116.6(2) . . ?
C20 C21 C24 121.3(3) . . ?
C22 C21 C24 122.1(3) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N1 C23 C22 122.9(2) . . ?
N1 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C21 113.5(2) . . ?
C25 C24 H24A 108.9 . . ?
C21 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C21 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 114.8(2) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 110.1(2) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C31 C27 C28 116.7(2) . . ?
C31 C27 C26 121.9(3) . . ?
C28 C27 C26 121.2(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N2 C29 C28 123.2(3) . . ?
N2 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N2 C30 C31 123.0(3) . . ?
N2 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C27 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C27 C31 H31 119.8 . . ?

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
O9 Mn1 O1 C1 -171.8(11) . . . . ?
O6 Mn1 O1 C1 -38.54(19) . . . . ?
O7 Mn1 O1 C1 84.03(19) 1_655 . . . ?
N1 Mn1 O1 C1 175.3(2) . . . . ?
O5 Mn1 O1 C1 -93.50(19) . . . . ?
O2 Mn2 O2 C1 -118(14) 2_656 . . . ?
O8 Mn2 O2 C1 -37.5(2) 1_655 . . . ?
O8 Mn2 O2 C1 142.5(2) 2_556 . . . ?
O6 Mn2 O2 C1 43.4(2) . . . . ?
O6 Mn2 O2 C1 -136.6(2) 2_656 . . . ?
O1 Mn1 O5 C10 94.16(12) . . . . ?
O9 Mn1 O5 C10 -88.69(12) . . . . ?
O6 Mn1 O5 C10 4.18(11) . . . . ?
O7 Mn1 O5 C10 -71.7(3) 1_655 . . . ?
N1 Mn1 O5 C10 179.23(12) . . . . ?
O1 Mn1 O6 C10 -99.48(12) . . . . ?
O9 Mn1 O6 C10 78.42(12) . . . . ?
O7 Mn1 O6 C10 164.30(11) 1_655 . . . ?
N1 Mn1 O6 C10 -13.03(18) . . . . ?
O5 Mn1 O6 C10 -4.11(11) . . . . ?
O1 Mn1 O6 Mn2 58.30(7) . . . . ?
O9 Mn1 O6 Mn2 -123.79(7) . . . . ?
O7 Mn1 O6 Mn2 -37.91(8) 1_655 . . . ?
N1 Mn1 O6 Mn2 144.75(10) . . . . ?
O5 Mn1 O6 Mn2 153.68(8) . . . . ?
O2 Mn2 O6 C10 76.3(2) . . . . ?
O2 Mn2 O6 C10 -103.7(2) 2_656 . . . ?
O8 Mn2 O6 C10 166.8(3) 1_655 . . . ?
O8 Mn2 O6 C10 -13.2(3) 2_556 . . . ?
O6 Mn2 O6 C10 -57(15) 2_656 . . . ?
O2 Mn2 O6 Mn1 -58.68(6) . . . . ?
O2 Mn2 O6 Mn1 121.32(6) 2_656 . . . ?
O8 Mn2 O6 Mn1 31.81(7) 1_655 . . . ?
O8 Mn2 O6 Mn1 -148.19(7) 2_556 . . . ?
O6 Mn2 O6 Mn1 168(15) 2_656 . . . ?
O1 Mn1 N1 C23 122.5(2) . . . . ?
O9 Mn1 N1 C23 -56.8(2) . . . . ?
O6 Mn1 N1 C23 33.4(3) . . . . ?
O7 Mn1 N1 C23 -144.4(2) 1_655 . . . ?
O5 Mn1 N1 C23 26.1(2) . . . . ?
O1 Mn1 N1 C19 -54.6(2) . . . . ?
O9 Mn1 N1 C19 126.0(2) . . . . ?
O6 Mn1 N1 C19 -143.8(2) . . . . ?
O7 Mn1 N1 C19 38.5(2) 1_655 . . . ?
O5 Mn1 N1 C19 -151.1(2) . . . . ?
Mn2 O2 C1 O1 -17.8(3) . . . . ?
Mn2 O2 C1 C2 161.48(14) . . . . ?
Mn1 O1 C1 O2 13.7(3) . . . . ?
Mn1 O1 C1 C2 -165.58(14) . . . . ?
O2 C1 C2 C3 176.1(2) . . . . ?
O1 C1 C2 C3 -4.5(3) . . . . ?
O2 C1 C2 C7 -5.4(3) . . . . ?
O1 C1 C2 C7 173.9(2) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 C9 177.7(3) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C9 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C4 C5 C6 C8 178.6(3) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C8 C6 C7 C2 -179.5(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C1 C2 C7 C6 -178.2(2) . . . . ?
C7 C6 C8 O4 170.3(3) . . . . ?
C5 C6 C8 O4 -8.5(4) . . . . ?
C7 C6 C8 O3 -7.8(4) . . . . ?
C5 C6 C8 O3 173.3(3) . . . . ?
Mn1 O5 C10 O6 -6.79(17) . . . . ?
Mn1 O5 C10 C11 172.63(17) . . . . ?
Mn1 O6 C10 O5 7.9(2) . . . . ?
Mn2 O6 C10 O5 -127.9(2) . . . . ?
Mn1 O6 C10 C11 -171.52(14) . . . . ?
Mn2 O6 C10 C11 52.7(3) . . . . ?
O5 C10 C11 C12 14.3(3) . . . . ?
O6 C10 C11 C12 -166.30(17) . . . . ?
O5 C10 C11 C16 -168.23(18) . . . . ?
O6 C10 C11 C16 11.2(3) . . . . ?
C16 C11 C12 C13 -2.6(3) . . . . ?
C10 C11 C12 C13 174.90(17) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C11 C12 C13 C18 -175.46(17) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C18 C13 C14 C15 177.89(18) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C13 C14 C15 C17 -179.6(2) . . . . ?
C12 C11 C16 C15 2.3(3) . . . . ?
C10 C11 C16 C15 -175.26(18) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C17 C15 C16 C11 177.55(19) . . . . ?
Mn2 O8 C18 O7 59.6(6) 1_455 . . . ?
Mn2 O8 C18 C13 -120.7(5) 1_455 . . . ?
Mn1 O7 C18 O8 3.1(2) 1_455 . . . ?
Mn1 O7 C18 C13 -176.63(14) 1_455 . . . ?
C14 C13 C18 O8 -18.2(3) . . . . ?
C12 C13 C18 O8 157.88(19) . . . . ?
C14 C13 C18 O7 161.54(19) . . . . ?
C12 C13 C18 O7 -22.4(3) . . . . ?
C23 N1 C19 C20 1.2(5) . . . . ?
Mn1 N1 C19 C20 178.5(3) . . . . ?
N1 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C24 178.8(3) . . . . ?
C20 C21 C22 C23 1.7(5) . . . . ?
C24 C21 C22 C23 -177.4(3) . . . . ?
C19 N1 C23 C22 0.3(4) . . . . ?
Mn1 N1 C23 C22 -176.9(2) . . . . ?
C21 C22 C23 N1 -1.7(4) . . . . ?
C20 C21 C24 C25 -139.9(4) . . . . ?
C22 C21 C24 C25 39.2(5) . . . . ?
C21 C24 C25 C26 175.1(3) . . . . ?
C24 C25 C26 C27 175.8(3) . . . . ?
C25 C26 C27 C31 83.7(3) . . . . ?
C25 C26 C27 C28 -92.4(3) . . . . ?
C31 C27 C28 C29 3.4(4) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C30 N2 C29 C28 -2.0(5) . . . . ?
C27 C28 C29 N2 -0.9(5) . . . . ?
C29 N2 C30 C31 2.2(5) . . . . ?
N2 C30 C31 C27 0.4(5) . . . . ?
C28 C27 C31 C30 -3.2(4) . . . . ?
C26 C27 C31 C30 -179.5(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
O3 H3 N2 0.82 1.79 2.611(3) 176.1 1_635
O9 H1W O10 0.82 1.88 2.701(2) 171.6 .
O9 H2W O7 0.83 1.96 2.783(2) 174.7 2_566
O10 H3W O5 0.83 1.98 2.805(2) 172.1 2_566
O10 H4W O3 0.83 2.22 3.013(3) 161.1 2_656

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045


