# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Zhiyong Wang'
_publ_contact_author_email       ZWANG3@USTC.EDU.CN

_publ_section_title              
;
Influence of co-ligands and solvents on the packing
and photoluminescence of three related MnII metal-organic frameworks
;
loop_
_publ_author_name
'Zhiyong Wang.'
'Lexin Song.'
'Sujing Wang.'
'Shunshun Xiong.'

# Attachment 'B817418Kcompound1revised.CIF'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 688344'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Mn N0 O5 S4'
_chemical_formula_weight         415.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.4040(15)
_cell_length_b                   26.670(5)
_cell_length_c                   8.2180(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                90.00
_cell_volume                     1601.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    11.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1264
_exptl_absorpt_correction_T_max  0.3860
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7056
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         62.72
_reflns_number_total             2486
_reflns_number_gt                2084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 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)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00057(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2486
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Mn2 Mn 0.5000 0.5000 0.5000 0.01897(15) Uani 1 2 d S . .
Mn1 Mn 0.0000 0.5000 0.5000 0.01981(15) Uani 1 2 d S . .
S4 S 0.15378(8) 0.50404(2) 0.16059(7) 0.03242(18) Uani 1 1 d . . .
S3 S 0.60750(10) 0.24237(3) 0.71493(13) 0.0636(3) Uani 1 1 d . . .
S2 S 0.11336(9) 0.17900(2) 0.79647(9) 0.0412(2) Uani 1 1 d . . .
S1 S 0.12800(9) 0.32443(2) 0.72155(9) 0.0420(2) Uani 1 1 d . . .
O5 O 0.2248(2) 0.49862(6) 0.34541(18) 0.0263(4) Uani 1 1 d . . .
O4 O 0.0773(2) 0.06984(6) 0.8859(2) 0.0341(4) Uani 1 1 d . . .
O3 O 0.3464(2) 0.04632(6) 0.82008(18) 0.0281(4) Uani 1 1 d . . .
O2 O 0.3917(2) 0.44913(6) 0.66044(19) 0.0280(4) Uani 1 1 d . . .
O1 O 0.0918(2) 0.43276(6) 0.6344(2) 0.0321(4) Uani 1 1 d . . .
H12C H 0.2810 0.4738 -0.0542 0.089 Uiso 1 1 calc R . .
H12B H 0.4284 0.4762 0.1054 0.089 Uiso 1 1 calc R . .
H12A H 0.2846 0.4326 0.0822 0.089 Uiso 1 1 calc R . .
H11C H 0.3466 0.5701 0.1454 0.073 Uiso 1 1 calc R . .
H11B H 0.1977 0.5682 -0.0132 0.073 Uiso 1 1 calc R . .
H11A H 0.1481 0.5897 0.1516 0.073 Uiso 1 1 calc R . .
H8 H 0.541(4) 0.1274(11) 0.775(3) 0.041(8) Uiso 1 1 d . . .
H3 H 0.559(4) 0.3596(13) 0.660(4) 0.056(9) Uiso 1 1 d . . .
C12 C 0.3042(5) 0.46745(14) 0.0622(3) 0.0594(9) Uani 1 1 d . . .
C11 C 0.2191(4) 0.56501(12) 0.1047(3) 0.0488(7) Uani 1 1 d . . .
C10 C 0.2278(3) 0.07860(8) 0.8394(3) 0.0241(5) Uani 1 1 d . . .
C9 C 0.2731(3) 0.13109(8) 0.8028(3) 0.0287(5) Uani 1 1 d . . .
C8 C 0.4393(4) 0.14775(9) 0.7774(4) 0.0381(6) Uani 1 1 d . . .
C7 C 0.4405(4) 0.20001(9) 0.7520(4) 0.0405(7) Uani 1 1 d . . .
C6 C 0.2731(4) 0.22243(9) 0.7578(3) 0.0356(6) Uani 1 1 d . . .
C5 C 0.2788(4) 0.27513(9) 0.7330(3) 0.0353(6) Uani 1 1 d . . .
C4 C 0.4511(4) 0.29113(10) 0.7090(4) 0.0404(7) Uani 1 1 d . . .
C3 C 0.4611(4) 0.34307(9) 0.6832(3) 0.0372(6) Uani 1 1 d . . .
C2 C 0.2987(3) 0.36601(8) 0.6873(3) 0.0293(5) Uani 1 1 d . . .
C1 C 0.2573(3) 0.42002(8) 0.6579(3) 0.0237(5) Uani 1 1 d . . .


_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
Mn2 O5 2.2222(17) 3_666 ?
Mn2 O5 2.2222(17) . ?
Mn2 O4 2.2018(16) 4_665 ?
Mn2 O4 2.2018(16) 2_556 ?
Mn2 O2 2.1355(15) 3_666 ?
Mn2 O2 2.1355(15) . ?
Mn1 O5 2.2500(16) 3_566 ?
Mn1 O5 2.2500(16) . ?
Mn1 O3 2.1138(15) 4_565 ?
Mn1 O3 2.1138(15) 2_556 ?
Mn1 O1 2.1582(16) 3_566 ?
Mn1 O1 2.1582(16) . ?
S4 O5 1.5326(16) . ?
S4 C12 1.770(3) . ?
S4 C11 1.778(3) . ?
S3 C7 1.737(3) . ?
S3 C4 1.737(3) . ?
S2 C9 1.736(2) . ?
S2 C6 1.721(3) . ?
S1 C5 1.718(2) . ?
S1 C2 1.738(2) . ?
O4 Mn2 2.2018(16) 2_546 ?
O4 C10 1.256(3) . ?
O3 Mn1 2.1138(15) 2_546 ?
O3 C10 1.258(3) . ?
O2 C1 1.259(3) . ?
O1 C1 1.257(3) . ?
C9 C10 1.482(3) . ?
C8 C9 1.355(4) . ?
C7 C8 1.410(4) . ?
C7 C6 1.384(4) . ?
C6 C5 1.422(3) . ?
C4 C5 1.389(4) . ?
C4 C3 1.405(4) . ?
C2 C3 1.354(4) . ?
C2 C1 1.484(3) . ?

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
Mn2 O5 Mn1 111.74(6) . . ?
S4 O5 Mn2 134.67(9) . . ?
S4 O5 Mn1 112.97(9) . . ?
O5 S4 C12 105.03(13) . . ?
O5 S4 C11 106.14(11) . . ?
O5 Mn2 O5 180 . 3_666 ?
O5 Mn1 O5 180 . 3_566 ?
O4 Mn2 O5 91.13(6) 4_665 . ?
O4 Mn2 O5 91.13(6) 2_556 3_666 ?
O4 Mn2 O5 88.87(6) 4_665 3_666 ?
O4 Mn2 O5 88.87(6) 2_556 . ?
O4 Mn2 O4 180 2_556 4_665 ?
O4 C10 O3 125.6(2) . . ?
O4 C10 C9 118.6(2) . . ?
O3 Mn1 O5 92.32(6) 4_565 3_566 ?
O3 Mn1 O5 92.32(6) 2_556 . ?
O3 Mn1 O5 87.68(6) 4_565 . ?
O3 Mn1 O5 87.68(6) 2_556 3_566 ?
O3 Mn1 O3 180.00(7) 2_556 4_565 ?
O3 Mn1 O1 92.14(6) 4_565 3_566 ?
O3 Mn1 O1 92.14(6) 2_556 . ?
O3 Mn1 O1 87.86(6) 4_565 . ?
O3 Mn1 O1 87.86(6) 2_556 3_566 ?
O3 C10 C9 115.8(2) . . ?
O2 Mn2 O5 93.32(6) 3_666 . ?
O2 Mn2 O5 93.32(6) . 3_666 ?
O2 Mn2 O5 86.68(6) 3_666 3_666 ?
O2 Mn2 O5 86.68(6) . . ?
O2 Mn2 O4 97.22(6) 3_666 4_665 ?
O2 Mn2 O4 97.22(6) . 2_556 ?
O2 Mn2 O4 82.78(6) 3_666 2_556 ?
O2 Mn2 O4 82.78(6) . 4_665 ?
O2 Mn2 O2 180.00(6) 3_666 . ?
O2 C1 C2 117.0(2) . . ?
O1 Mn1 O5 94.28(6) 3_566 3_566 ?
O1 Mn1 O5 94.28(6) . . ?
O1 Mn1 O5 85.72(6) 3_566 . ?
O1 Mn1 O5 85.72(6) . 3_566 ?
O1 Mn1 O1 180.00(5) 3_566 . ?
O1 C1 O2 125.7(2) . . ?
O1 C1 C2 117.3(2) . . ?
C12 S4 C11 99.75(16) . . ?
C10 O4 Mn2 126.21(14) . 2_546 ?
C10 O3 Mn1 128.32(14) . 2_546 ?
C10 C9 S2 121.72(19) . . ?
C9 C8 C7 112.0(2) . . ?
C8 C9 S2 112.64(18) . . ?
C8 C9 C10 125.6(2) . . ?
C8 C7 S3 133.7(2) . . ?
C7 C6 S2 111.18(18) . . ?
C7 C6 C5 112.0(2) . . ?
C6 S2 C9 90.91(12) . . ?
C6 C7 S3 113.06(18) . . ?
C6 C7 C8 113.3(2) . . ?
C6 C5 S1 136.9(2) . . ?
C5 S1 C2 90.81(12) . . ?
C5 C6 S2 136.8(2) . . ?
C5 C4 S3 112.92(18) . . ?
C5 C4 C3 113.3(2) . . ?
C4 S3 C7 90.11(13) . . ?
C4 C5 S1 111.15(18) . . ?
C4 C5 C6 111.9(2) . . ?
C3 C4 S3 133.7(2) . . ?
C3 C2 S1 112.78(18) . . ?
C3 C2 C1 126.5(2) . . ?
C2 C3 C4 111.9(2) . . ?
C1 O2 Mn2 139.02(14) . . ?
C1 O1 Mn1 121.53(14) . . ?
C1 C2 S1 120.60(18) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        62.72
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.076

# Attachment 'B817418Kcompound3revised.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 688345'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Mn2 N2 O11 S6'
_chemical_formula_weight         836.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   11.0311(4)
_cell_length_b                   11.5197(5)
_cell_length_c                   27.0330(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.739(4)
_cell_angle_gamma                90.00
_cell_volume                     3375.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    10.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2377
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8414
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0202
_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       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         62.81
_reflns_number_total             2652
_reflns_number_gt                2356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 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)+(0.0621P)²+0.5882P] 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         2652
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.91794(3) 0.12666(3) 1.002544(13) 0.02388(15) Uani 1 1 d . . .
S3 S 0.47339(6) 0.37353(6) 0.68533(2) 0.03286(19) Uani 1 1 d . . .
S2 S 0.57329(6) 0.29036(7) 0.82663(2) 0.0369(2) Uani 1 1 d . . .
S1 S 0.83652(6) 0.44432(7) 0.75468(2) 0.0382(2) Uani 1 1 d . . .
O6 O 1.07614(19) 0.2367(2) 1.01253(8) 0.0509(5) Uani 1 1 d . . .
O5 O 0.7500 0.0150(2) 1.0000 0.0279(5) Uani 1 2 d S . .
O4 O 0.62388(17) 0.20192(18) 0.93037(6) 0.0386(5) Uani 1 1 d . . .
O3 O 0.82664(17) 0.23814(17) 0.94643(6) 0.0364(4) Uani 1 1 d . . .
O2 O 0.35985(17) 0.42157(18) 0.58449(6) 0.0372(5) Uani 1 1 d . . .
O1 O 0.52130(15) 0.48959(15) 0.55405(6) 0.0272(4) Uani 1 1 d . . .
N1 N 1.1823 0.3528 1.0719 0.106 Uani 1 1 d . . .
H13C H 1.1260 0.4498 1.0149 0.720 Uiso 1 1 calc R . .
H13B H 1.0366 0.4447 1.0536 0.720 Uiso 1 1 calc R . .
H13A H 1.1589 0.5169 1.0661 0.720 Uiso 1 1 calc R . .
H12C H 1.2295 0.3357 1.1463 0.290 Uiso 1 1 calc R . .
H12B H 1.3421 0.3267 1.1186 0.290 Uiso 1 1 calc R . .
H12A H 1.2833 0.4481 1.1258 0.290 Uiso 1 1 calc R . .
H11 H 1.1779 0.1917 1.0706 0.089 Uiso 1 1 calc R . .
H8 H 0.7185 0.4997 0.6396 0.036 Uiso 1 1 calc R . .
H3 H 0.8867 0.3483 0.8664 0.038 Uiso 1 1 calc R . .
C13 C 1.1215 0.4481 1.0500 0.480 Uani 1 1 d . . .
C12 C 1.2664 0.3670 1.1197 0.193 Uani 1 1 d . . .
C11 C 1.1464(4) 0.2569(3) 1.05222(18) 0.0745(12) Uani 1 1 d . . .
C10 C 0.4701(2) 0.4495(2) 0.58960(8) 0.0271(6) Uani 1 1 d . . .
C9 C 0.5464(2) 0.4372(2) 0.64022(9) 0.0283(6) Uani 1 1 d . . .
C8 C 0.6657(2) 0.4657(2) 0.65852(9) 0.0300(6) Uani 1 1 d . . .
C7 C 0.6044(2) 0.3876(2) 0.72995(9) 0.0302(6) Uani 1 1 d . . .
C6 C 0.6995(2) 0.4367(2) 0.71041(9) 0.0308(6) Uani 1 1 d . . .
C5 C 0.6416(2) 0.3552(2) 0.78135(9) 0.0306(6) Uani 1 1 d . . .
C4 C 0.7643(3) 0.3777(2) 0.79935(9) 0.0314(6) Uani 1 1 d . . .
C3 C 0.8060(2) 0.3408(2) 0.84908(9) 0.0315(6) Uani 1 1 d . . .
C2 C 0.7130(2) 0.2927(2) 0.86855(9) 0.0303(6) Uani 1 1 d . . .
C1 C 0.7214(2) 0.2396(2) 0.91933(9) 0.0291(6) Uani 1 1 d . . .


_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 O6 2.133(2) . ?
Mn1 O5 2.2457(14) . ?
Mn1 O4 2.1366(18) 2_657 ?
Mn1 O3 2.0966(17) . ?
Mn1 O1 2.2673(16) 3_545 ?
Mn1 O1 2.2283(17) 7_656 ?
S3 C9 1.744(2) . ?
S3 C7 1.709(3) . ?
S2 C5 1.723(3) . ?
S2 C2 1.735(3) . ?
S1 C6 1.746(3) . ?
S1 C4 1.744(3) . ?
O6 C11 1.223(4) . ?
O5 Mn1 2.2457(14) 2_657 ?
O4 Mn1 2.1366(18) 2_657 ?
O4 C1 1.247(3) . ?
O3 C1 1.252(3) . ?
O2 C10 1.240(3) . ?
O1 Mn1 2.2672(16) 3_454 ?
O1 Mn1 2.2283(17) 7_656 ?
O1 C10 1.288(3) . ?
N1 C13 1.3626 . ?
N1 C12 1.4531 . ?
N1 C11 1.258(4) . ?
C10 C9 1.474(3) . ?
C8 C9 1.357(4) . ?
C8 C6 1.422(3) . ?
C7 C6 1.380(4) . ?
C5 C7 1.424(3) . ?
C5 C4 1.375(4) . ?
C3 C4 1.403(4) . ?
C3 C2 1.355(4) . ?
C2 C1 1.490(3) . ?

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
Mn1 O5 Mn1 110.13(10) . 2_657 ?
Mn1 O1 Mn1 100.26(6) 7_656 3_454 ?
O6 Mn1 O5 174.28(6) . . ?
O6 Mn1 O4 87.27(8) . 2_657 ?
O6 Mn1 O1 95.76(8) . 7_656 ?
O6 Mn1 O1 91.73(8) . 3_545 ?
O6 C11 N1 129.5(4) . . ?
O5 Mn1 O1 86.42(6) . 3_545 ?
O4 Mn1 O5 87.19(6) 2_657 . ?
O4 Mn1 O1 85.68(7) 2_657 3_545 ?
O4 Mn1 O1 165.19(7) 2_657 7_656 ?
O4 C1 O3 127.0(2) . . ?
O4 C1 C2 117.1(2) . . ?
O3 Mn1 O6 89.94(8) . . ?
O3 Mn1 O5 92.65(7) . . ?
O3 Mn1 O4 102.42(8) . 2_657 ?
O3 Mn1 O1 92.10(7) . 7_656 ?
O3 Mn1 O1 171.80(7) . 3_545 ?
O3 C1 C2 115.9(2) . . ?
O2 C10 O1 124.6(2) . . ?
O2 C10 C9 117.2(2) . . ?
O1 Mn1 O5 89.24(6) 7_656 . ?
O1 Mn1 O1 79.74(6) 7_656 3_545 ?
O1 C10 C9 118.2(2) . . ?
C13 N1 C12 118.438(2) . . ?
C11 O6 Mn1 126.4(3) . . ?
C11 N1 C13 115.72(18) . . ?
C11 N1 C12 124.98(19) . . ?
C10 O1 Mn1 121.78(16) . 7_656 ?
C10 O1 Mn1 117.88(15) . 3_454 ?
C10 C9 S3 115.54(19) . . ?
C9 C8 C6 111.2(2) . . ?
C8 C9 S3 112.95(18) . . ?
C8 C9 C10 131.5(2) . . ?
C8 C6 S1 134.3(2) . . ?
C7 S3 C9 90.76(12) . . ?
C7 C6 S1 112.38(19) . . ?
C7 C6 C8 113.3(2) . . ?
C7 C5 S2 136.3(2) . . ?
C6 C7 S3 111.85(19) . . ?
C6 C7 C5 112.3(2) . . ?
C5 S2 C2 90.25(12) . . ?
C5 C7 S3 135.7(2) . . ?
C5 C4 S1 112.61(19) . . ?
C5 C4 C3 114.0(2) . . ?
C4 S1 C6 90.21(12) . . ?
C4 C5 S2 111.24(19) . . ?
C4 C5 C7 112.4(2) . . ?
C3 C4 S1 133.3(2) . . ?
C3 C2 S2 113.40(19) . . ?
C3 C2 C1 127.2(2) . . ?
C2 C3 C4 111.1(2) . . ?
C1 O4 Mn1 132.60(16) . 2_657 ?
C1 O3 Mn1 134.41(17) . . ?
C1 C2 S2 119.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        62.81
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.062


# Attachment 'B817418Kcompound2revised.cif'

data_1b
_database_code_depnum_ccdc_archive 'CCDC 688346'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H13 Mn N2 O5 S3'
_chemical_formula_weight         488.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   20.1491(3)
_cell_length_b                   7.65480(10)
_cell_length_c                   25.6413(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3954.85(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    8.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1800
_exptl_absorpt_correction_T_max  0.2751
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9836
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         62.76
_reflns_number_total             3113
_reflns_number_gt                2580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 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)+(0.0604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3113
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.180562(18) 0.25885(5) 0.159881(14) 0.02528(14) Uani 1 1 d . . .
S3 S 0.25946(3) 0.34375(9) -0.16568(2) 0.03085(18) Uani 1 1 d . . .
S2 S 0.41389(3) 0.61137(10) -0.09147(2) 0.03735(19) Uani 1 1 d . . .
S1 S 0.26248(3) 0.34467(9) -0.01290(2) 0.03174(18) Uani 1 1 d . . .
O5 O 0.09034(9) 0.1760(3) 0.20886(7) 0.0430(5) Uani 1 1 d . . .
O4 O 0.32373(8) 0.4844(2) -0.30387(6) 0.0336(4) Uani 1 1 d . . .
O3 O 0.23943(8) 0.3177(3) -0.27631(7) 0.0385(4) Uani 1 1 d . . .
O2 O 0.24933(9) 0.3203(3) 0.09971(6) 0.0378(4) Uani 1 1 d . . .
O1 O 0.33016(8) 0.5056(2) 0.12251(6) 0.0350(4) Uani 1 1 d . . .
N2 N 0.06036(11) 0.0424(3) 0.28428(9) 0.0428(6) Uani 1 1 d . . .
N1 N 0.10130(11) 0.3705(3) 0.10622(9) 0.0353(5) Uani 1 1 d . . .
H18C H 0.1192 -0.0396 0.3413 0.102 Uiso 1 1 calc R . .
H18B H 0.0441 -0.0804 0.3513 0.102 Uiso 1 1 calc R . .
H18A H 0.0845 -0.1924 0.3112 0.102 Uiso 1 1 calc R . .
H17C H 0.0064 0.2591 0.2915 0.092 Uiso 1 1 calc R . .
H17B H -0.0301 0.1109 0.2605 0.092 Uiso 1 1 calc R . .
H17A H -0.0238 0.0991 0.3213 0.092 Uiso 1 1 calc R . .
H16 H 0.1381 0.0018 0.2422 0.051 Uiso 1 1 calc R . .
H14 H 0.0913 0.6588 0.0161 0.090 Uiso 1 1 calc R . .
H13 H -0.0335 0.2687 0.0467 0.039 Uiso 1 1 calc R . .
H12 H 0.0347 0.1887 0.1137 0.040 Uiso 1 1 calc R . .
H11 H 0.1524 0.5749 0.0868 0.080 Uiso 1 1 calc R . .
H8 H 0.3931 0.5828 -0.2143 0.033 Uiso 1 1 calc R . .
H3 H 0.3977 0.5870 0.0314 0.038 Uiso 1 1 calc R . .
C18 C 0.07857(18) -0.0776(5) 0.32548(13) 0.0683(10) Uani 1 1 d . . .
C17 C -0.00212(15) 0.1358(5) 0.28988(13) 0.0612(9) Uani 1 1 d . . .
C16 C 0.09982(14) 0.0692(4) 0.24414(11) 0.0422(7) Uani 1 1 d . . .
C15 C 0.02074(12) 0.4738(4) 0.02274(11) 0.0381(6) Uani 1 1 d . . .
C14 C 0.07793(16) 0.5629(4) 0.03571(15) 0.0752(13) Uani 1 1 d . . .
C13 C 0.00484(12) 0.3324(3) 0.05333(10) 0.0328(6) Uani 1 1 d . . .
C12 C 0.04620(12) 0.2857(4) 0.09386(9) 0.0331(6) Uani 1 1 d . . .
C11 C 0.11525(18) 0.5093(5) 0.07789(14) 0.0666(11) Uani 1 1 d . . .
C10 C 0.28953(11) 0.4123(3) -0.26937(9) 0.0282(5) Uani 1 1 d . . .
C9 C 0.30890(11) 0.4366(3) -0.21382(9) 0.0279(5) Uani 1 1 d . . .
C8 C 0.36150(11) 0.5258(3) -0.19405(9) 0.0275(5) Uani 1 1 d . . .
C7 C 0.36219(11) 0.5213(3) -0.13919(9) 0.0281(5) Uani 1 1 d . . .
C6 C 0.31011(11) 0.4276(3) -0.11772(9) 0.0264(5) Uani 1 1 d . . .
C5 C 0.31098(11) 0.4275(3) -0.06240(9) 0.0270(5) Uani 1 1 d . . .
C4 C 0.36395(11) 0.5221(3) -0.04271(9) 0.0282(5) Uani 1 1 d . . .
C3 C 0.36528(12) 0.5291(3) 0.01219(9) 0.0313(6) Uani 1 1 d . . .
C2 C 0.31338(11) 0.4408(3) 0.03374(9) 0.0277(5) Uani 1 1 d . . .
C1 C 0.29627(13) 0.4218(3) 0.09026(9) 0.0284(6) Uani 1 1 d . . .


_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 O5 2.2988(18) . ?
Mn1 O4 2.1759(17) 2_565 ?
Mn1 O3 2.1041(17) 8_566 ?
Mn1 O2 2.1264(17) . ?
Mn1 O1 2.1736(18) 7_655 ?
Mn1 N1 2.275(2) . ?
S3 C9 1.738(2) . ?
S3 C6 1.722(2) . ?
S2 C7 1.749(2) . ?
S2 C4 1.745(2) . ?
S1 C5 1.723(2) . ?
S1 C2 1.739(2) . ?
O5 C16 1.234(3) . ?
O4 Mn1 2.1759(17) 2_564 ?
O4 C10 1.250(3) . ?
O3 Mn1 2.1041(17) 8_565 ?
O3 C10 1.255(3) . ?
O2 C1 1.248(3) . ?
O1 Mn1 2.1736(17) 7_665 ?
O1 C1 1.250(3) . ?
N2 C18 1.447(4) . ?
N2 C17 1.455(4) . ?
N2 C16 1.317(3) . ?
N1 C12 1.324(3) . ?
N1 C11 1.318(4) . ?
C15 C15 1.490(5) 5_565 ?
C15 C14 1.380(4) . ?
C13 C15 1.374(4) . ?
C13 C12 1.379(3) . ?
C11 C14 1.380(4) . ?
C9 C8 1.359(3) . ?
C9 C10 1.489(3) . ?
C8 C7 1.407(3) . ?
C7 C6 1.385(3) . ?
C5 C6 1.418(3) . ?
C5 C4 1.385(3) . ?
C3 C4 1.409(3) . ?
C3 C2 1.362(3) . ?
C1 C2 1.497(3) . ?

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
O5 C16 N2 125.6(3) . . ?
O4 Mn1 O5 89.11(7) 2_565 . ?
O4 Mn1 N1 83.76(7) 2_565 . ?
O4 C10 O3 126.7(2) . . ?
O4 C10 C9 118.5(2) . . ?
O3 Mn1 O5 86.79(7) 8_566 . ?
O3 Mn1 O4 86.66(7) 8_566 2_565 ?
O3 Mn1 O2 104.98(7) 8_566 . ?
O3 Mn1 O1 98.65(7) 8_566 7_655 ?
O3 Mn1 N1 166.12(7) 8_566 . ?
O3 C10 C9 114.8(2) . . ?
O2 Mn1 O5 166.60(7) . . ?
O2 Mn1 O4 97.82(7) . 2_565 ?
O2 Mn1 O1 86.69(7) . 7_655 ?
O2 Mn1 N1 86.30(8) . . ?
O2 C1 O1 127.2(2) . . ?
O2 C1 C2 115.0(2) . . ?
O1 Mn1 O5 85.18(7) 7_655 . ?
O1 Mn1 O4 171.96(7) 7_655 2_565 ?
O1 Mn1 N1 89.92(7) 7_655 . ?
O1 C1 C2 117.7(2) . . ?
N1 Mn1 O5 83.04(8) . . ?
N1 C12 C13 124.0(2) . . ?
N1 C11 C14 123.8(3) . . ?
C18 N2 C17 117.3(2) . . ?
C16 O5 Mn1 117.45(18) . . ?
C16 N2 C18 121.1(3) . . ?
C16 N2 C17 121.5(3) . . ?
C15 C14 C11 119.8(3) . . ?
C15 C13 C12 119.6(2) . . ?
C14 C15 C15 121.6(3) . 5_565 ?
C13 C15 C15 121.9(3) . 5_565 ?
C13 C15 C14 116.5(2) . . ?
C12 N1 Mn1 123.32(18) . . ?
C11 N1 Mn1 119.11(19) . . ?
C11 N1 C12 116.2(2) . . ?
C10 O4 Mn1 132.81(16) . 2_564 ?
C10 O3 Mn1 136.42(16) . 8_565 ?
C10 C9 S3 118.57(17) . . ?
C9 C8 C7 111.6(2) . . ?
C8 C9 S3 112.81(18) . . ?
C8 C9 C10 128.6(2) . . ?
C8 C7 S2 134.07(18) . . ?
C7 C6 S3 110.97(17) . . ?
C7 C6 C5 112.9(2) . . ?
C6 S3 C9 90.87(11) . . ?
C6 C7 S2 112.17(17) . . ?
C6 C7 C8 113.8(2) . . ?
C6 C5 S1 136.88(17) . . ?
C5 S1 C2 90.95(11) . . ?
C5 C6 S3 136.15(17) . . ?
C5 C4 S2 112.83(18) . . ?
C5 C4 C3 113.5(2) . . ?
C4 S2 C7 90.19(11) . . ?
C4 C5 S1 111.15(18) . . ?
C4 C5 C6 111.9(2) . . ?
C3 C4 S2 133.65(18) . . ?
C3 C2 S1 112.56(18) . . ?
C3 C2 C1 128.2(2) . . ?
C2 C3 C4 111.8(2) . . ?
C1 O2 Mn1 140.59(16) . . ?
C1 O1 Mn1 134.04(16) . 7_665 ?
C1 C2 S1 119.28(18) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        62.76
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.056

