# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Alexander Briceno'
_publ_contact_author_email       ABRICENO@IVIC.VE

_publ_section_title              
;
Combining hydrogen bonding and metal coordination for
controlling topochemical [2+2] cycloaddition from multi-component assemblies.
;
loop_
_publ_author_name
'Alexander Briceno'
'Graciela Diaz de Delgado'
'Teresa Gonzalez'
'Yennifer Hill'

# Attachment 'SHELXLE_EST-1.txt'

data_shelxle-1
_database_code_depnum_ccdc_archive 'CCDC 699470'

# CHEMICAL DATA
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Mn N4 O4, 4(C12 H10 N2), 2(Cl O4)'
_chemical_formula_sum            'C72 H68 Cl2 Mn N12 O12'
_chemical_formula_weight         1419.22
_chemical_compound_source        Synthesis

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'
Cl Cl 0.1484 0.1585 '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'

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

# Crystal Data

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.6305(19)
_cell_length_b                   13.778(2)
_cell_length_c                   14.123(2)
_cell_angle_alpha                80.66(3)
_cell_angle_beta                 74.33(2)
_cell_angle_gamma                87.61(3)
_cell_volume                     1780.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7906
_cell_measurement_theta_min      1.4978
_cell_measurement_theta_max      27.7731

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             739
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   'Multi Scan'
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       '\w '
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20826
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         28.11
_reflns_number_total             6778
_reflns_number_gt                3965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_molecular_graphics    
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_publication_material  
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and PLATON (Spek, 2003).
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.7791P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.781
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.060

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.0000 0.5000 0.5000 0.0376(3) Uani 1 2 d S . .
Cl Cl 0.33599(14) 0.05242(9) 0.15156(11) 0.0680(4) Uani 1 1 d . . .
N1 N 0.6440(4) 0.3536(3) -0.2809(3) 0.0508(9) Uani 1 1 d . . .
N2 N 0.1017(3) 0.4358(2) 0.3594(2) 0.0421(8) Uani 1 1 d . . .
N3 N 0.1458(5) 0.6190(3) -0.0215(4) 0.0766(13) Uani 1 1 d . . .
N4 N 0.1492(5) 1.2874(3) -0.2809(3) 0.0717(13) Uani 1 1 d . . .
N5 N 0.1190(4) 0.8194(3) 0.5042(3) 0.0629(11) Uani 1 1 d . . .
N6 N 0.6635(5) 1.3972(3) 0.4057(4) 0.0685(12) Uani 1 1 d . . .
O1 O 0.3363(6) 0.0958(4) 0.0546(3) 0.1319(19) Uani 1 1 d . . .
O2 O 0.4479(5) 0.0928(5) 0.1777(4) 0.146(2) Uani 1 1 d . . .
O3 O 0.3452(7) -0.0481(3) 0.1622(5) 0.166(3) Uani 1 1 d . . .
O4 O 0.2072(5) 0.0793(4) 0.2189(4) 0.1243(18) Uani 1 1 d . . .
C1 C 0.3371(4) 0.3458(3) 0.0845(3) 0.0430(10) Uani 1 1 d . . .
H1 H 0.3782 0.2834 0.0869 0.052 Uiso 1 1 calc R . .
C2 C 0.3609(4) 0.4039(3) -0.0039(3) 0.0450(10) Uani 1 1 d . . .
H2 H 0.3134 0.4640 -0.0053 0.054 Uiso 1 1 calc R . .
C3 C 0.2494(4) 0.3751(3) 0.1781(3) 0.0402(10) Uani 1 1 d . . .
C4 C 0.1667(5) 0.4595(3) 0.1808(3) 0.0485(11) Uani 1 1 d . . .
H4 H 0.1584 0.4977 0.1219 0.058 Uiso 1 1 calc R . .
C5 C 0.0965(4) 0.4867(3) 0.2716(3) 0.0480(11) Uani 1 1 d . . .
H5 H 0.0422 0.5441 0.2715 0.058 Uiso 1 1 calc R . .
C6 C 0.1779(5) 0.3522(3) 0.3568(3) 0.0487(11) Uani 1 1 d . . .
H6 H 0.1820 0.3143 0.4168 0.058 Uiso 1 1 calc R . .
C7 C 0.2509(4) 0.3196(3) 0.2693(3) 0.0462(10) Uani 1 1 d . . .
H7 H 0.3010 0.2605 0.2713 0.055 Uiso 1 1 calc R . .
C8 C 0.4543(4) 0.3823(3) -0.0986(3) 0.0413(10) Uani 1 1 d . . .
C9 C 0.4787(4) 0.4548(3) -0.1820(3) 0.0471(11) Uani 1 1 d . . .
H9 H 0.4315 0.5149 -0.1784 0.057 Uiso 1 1 calc R . .
C10 C 0.5732(5) 0.4374(3) -0.2702(3) 0.0519(11) Uani 1 1 d . . .
H10 H 0.5879 0.4871 -0.3250 0.062 Uiso 1 1 calc R . .
C11 C 0.6177(5) 0.2825(3) -0.2021(3) 0.0512(11) Uani 1 1 d . . .
H11 H 0.6645 0.2226 -0.2090 0.061 Uiso 1 1 calc R . .
C12 C 0.5247(4) 0.2929(3) -0.1109(3) 0.0464(11) Uani 1 1 d . . .
H12 H 0.5092 0.2408 -0.0583 0.056 Uiso 1 1 calc R . .
C13 C 0.0821(6) 0.9237(4) -0.1122(4) 0.0731(15) Uani 1 1 d . . .
H13 H -0.0067 0.9406 -0.1243 0.088 Uiso 1 1 calc R . .
C14 C 0.1774(6) 0.9944(4) -0.1304(4) 0.0754(16) Uani 1 1 d . . .
H14 H 0.2643 0.9785 -0.1149 0.090 Uiso 1 1 calc R . .
C15 C 0.1035(5) 0.8214(4) -0.0747(4) 0.0608(13) Uani 1 1 d . . .
C16 C -0.0071(6) 0.7547(4) -0.0547(5) 0.0809(18) Uani 1 1 d . . .
H16 H -0.0990 0.7756 -0.0580 0.097 Uiso 1 1 calc R . .
C17 C 0.0207(6) 0.6555(4) -0.0293(5) 0.091(2) Uani 1 1 d . . .
H17 H -0.0553 0.6117 -0.0169 0.110 Uiso 1 1 calc R . .
C18 C 0.2494(6) 0.6834(4) -0.0403(5) 0.0813(18) Uani 1 1 d . . .
H18 H 0.3396 0.6601 -0.0353 0.098 Uiso 1 1 calc R . .
C19 C 0.2353(6) 0.7824(4) -0.0666(4) 0.0763(16) Uani 1 1 d . . .
H19 H 0.3143 0.8237 -0.0790 0.092 Uiso 1 1 calc R . .
C20 C 0.1572(5) 1.0977(3) -0.1736(4) 0.0613(13) Uani 1 1 d . . .
C21 C 0.0390(5) 1.1318(4) -0.2052(4) 0.0732(16) Uani 1 1 d . . .
H21 H -0.0424 1.0923 -0.1903 0.088 Uiso 1 1 calc R . .
C22 C 0.0408(6) 1.2245(4) -0.2589(5) 0.0792(17) Uani 1 1 d . . .
H22 H -0.0398 1.2444 -0.2813 0.095 Uiso 1 1 calc R . .
C23 C 0.2609(6) 1.2546(4) -0.2463(4) 0.0735(16) Uani 1 1 d . . .
H23 H 0.3386 1.2970 -0.2585 0.088 Uiso 1 1 calc R . .
C24 C 0.2693(6) 1.1631(4) -0.1941(4) 0.0731(16) Uani 1 1 d . . .
H24 H 0.3510 1.1450 -0.1723 0.088 Uiso 1 1 calc R . .
C25 C 0.4350(5) 1.1325(3) 0.4230(4) 0.0597(13) Uani 1 1 d . . .
H25 H 0.4674 1.0993 0.3688 0.072 Uiso 1 1 calc R . .
C26 C 0.3262(5) 1.0917(3) 0.4951(4) 0.0596(13) Uani 1 1 d . . .
H26 H 0.2917 1.1247 0.5493 0.071 Uiso 1 1 calc R . .
C27 C 0.2546(5) 0.9990(3) 0.4977(4) 0.0546(12) Uani 1 1 d . . .
C28 C 0.1403(6) 0.9615(4) 0.5752(4) 0.0715(15) Uani 1 1 d . . .
H28 H 0.1052 0.9965 0.6279 0.086 Uiso 1 1 calc R . .
C29 C 0.0766(6) 0.8736(4) 0.5768(4) 0.0740(16) Uani 1 1 d . . .
H29 H 0.0002 0.8509 0.6312 0.089 Uiso 1 1 calc R . .
C30 C 0.2294(6) 0.8555(4) 0.4290(4) 0.0741(16) Uani 1 1 d . . .
H30 H 0.2622 0.8194 0.3771 0.089 Uiso 1 1 calc R . .
C31 C 0.2982(6) 0.9427(4) 0.4228(4) 0.0707(15) Uani 1 1 d . . .
H31 H 0.3746 0.9637 0.3678 0.085 Uiso 1 1 calc R . .
C32 C 0.5108(5) 1.2238(3) 0.4181(4) 0.0525(11) Uani 1 1 d . . .
C33 C 0.4717(5) 1.2847(3) 0.4895(4) 0.0622(13) Uani 1 1 d . . .
H33 H 0.3921 1.2691 0.5438 0.075 Uiso 1 1 calc R . .
C34 C 0.5499(6) 1.3680(4) 0.4803(4) 0.0699(15) Uani 1 1 d . . .
H34 H 0.5211 1.4068 0.5303 0.084 Uiso 1 1 calc R . .
C35 C 0.7003(6) 1.3399(4) 0.3365(5) 0.0791(16) Uani 1 1 d . . .
H35 H 0.7793 1.3583 0.2825 0.095 Uiso 1 1 calc R . .
C36 C 0.6282(6) 1.2543(4) 0.3395(4) 0.0715(15) Uani 1 1 d . . .
H36 H 0.6592 1.2171 0.2883 0.086 Uiso 1 1 calc R . .
O1W O -0.1811(3) 0.5509(2) 0.4372(2) 0.0483(7) Uani 1 1 d . . .
H1W1 H -0.2372 0.5053 0.4360 0.13(3) Uiso 1 1 d R . .
H2W1 H -0.1811 0.5994 0.3916 0.074(18) Uiso 1 1 d R . .
O2W O 0.1070(3) 0.6396(2) 0.4381(2) 0.0469(7) Uani 1 1 d . . .
H1W2 H 0.1062 0.6892 0.4670 0.066(16) Uiso 1 1 d R . .
H2W2 H 0.1872 0.6422 0.3939 0.10(2) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0438(5) 0.0328(5) 0.0331(5) -0.0060(4) -0.0037(4) -0.0051(4)
Cl 0.0666(8) 0.0536(8) 0.0801(10) 0.0007(7) -0.0191(7) -0.0066(6)
N1 0.051(2) 0.050(2) 0.046(2) -0.0105(19) -0.0013(17) -0.0065(18)
N2 0.050(2) 0.040(2) 0.0324(19) -0.0044(16) -0.0063(15) -0.0012(16)
N3 0.077(3) 0.057(3) 0.108(4) -0.005(3) -0.050(3) 0.001(2)
N4 0.077(3) 0.054(3) 0.087(3) 0.017(2) -0.040(3) -0.017(2)
N5 0.079(3) 0.047(2) 0.062(3) -0.012(2) -0.012(2) -0.015(2)
N6 0.079(3) 0.046(3) 0.088(3) -0.002(2) -0.037(3) -0.014(2)
O1 0.195(5) 0.115(4) 0.077(3) 0.013(3) -0.038(3) 0.008(4)
O2 0.082(3) 0.188(6) 0.175(5) -0.023(4) -0.044(3) -0.046(3)
O3 0.251(7) 0.046(3) 0.165(5) -0.005(3) 0.000(5) 0.004(3)
O4 0.075(3) 0.172(5) 0.121(4) -0.043(4) -0.010(3) 0.021(3)
C1 0.046(2) 0.042(2) 0.039(2) -0.008(2) -0.0057(18) 0.0034(18)
C2 0.045(2) 0.047(3) 0.042(3) -0.013(2) -0.0081(19) 0.0050(19)
C3 0.043(2) 0.038(2) 0.038(2) -0.0106(19) -0.0057(18) 0.0009(18)
C4 0.060(3) 0.049(3) 0.034(2) -0.004(2) -0.009(2) 0.005(2)
C5 0.055(3) 0.042(3) 0.042(3) -0.006(2) -0.006(2) 0.008(2)
C6 0.061(3) 0.042(3) 0.038(2) -0.001(2) -0.009(2) -0.001(2)
C7 0.054(3) 0.039(2) 0.041(2) -0.007(2) -0.004(2) 0.0064(19)
C8 0.045(2) 0.045(3) 0.035(2) -0.009(2) -0.0092(18) -0.0025(19)
C9 0.055(3) 0.047(3) 0.038(2) -0.010(2) -0.009(2) 0.004(2)
C10 0.067(3) 0.045(3) 0.039(3) 0.001(2) -0.010(2) -0.010(2)
C11 0.055(3) 0.044(3) 0.051(3) -0.013(2) -0.006(2) 0.004(2)
C12 0.048(2) 0.044(3) 0.042(3) -0.007(2) -0.003(2) 0.000(2)
C13 0.067(3) 0.057(3) 0.097(4) 0.009(3) -0.038(3) -0.005(3)
C14 0.073(3) 0.064(4) 0.094(4) 0.006(3) -0.039(3) -0.006(3)
C15 0.069(3) 0.052(3) 0.062(3) 0.011(2) -0.028(3) -0.009(2)
C16 0.060(3) 0.055(3) 0.133(5) 0.015(3) -0.051(3) -0.008(3)
C17 0.074(4) 0.057(4) 0.149(6) 0.009(4) -0.053(4) -0.008(3)
C18 0.065(3) 0.059(4) 0.124(5) 0.005(3) -0.044(3) 0.006(3)
C19 0.059(3) 0.081(4) 0.089(4) 0.011(3) -0.032(3) -0.019(3)
C20 0.070(3) 0.044(3) 0.073(3) 0.007(2) -0.031(3) -0.007(2)
C21 0.059(3) 0.056(3) 0.100(4) 0.016(3) -0.028(3) -0.014(2)
C22 0.069(3) 0.053(3) 0.116(5) 0.016(3) -0.043(3) -0.002(3)
C23 0.083(4) 0.056(3) 0.084(4) 0.009(3) -0.035(3) -0.026(3)
C24 0.076(3) 0.056(3) 0.096(4) 0.008(3) -0.047(3) -0.015(3)
C25 0.071(3) 0.043(3) 0.070(3) -0.014(2) -0.024(3) -0.006(2)
C26 0.077(3) 0.041(3) 0.066(3) -0.019(2) -0.021(3) -0.010(2)
C27 0.066(3) 0.040(3) 0.060(3) -0.010(2) -0.019(2) -0.005(2)
C28 0.085(4) 0.053(3) 0.071(4) -0.025(3) -0.001(3) -0.014(3)
C29 0.085(4) 0.058(3) 0.071(4) -0.021(3) 0.000(3) -0.017(3)
C30 0.107(4) 0.053(3) 0.060(3) -0.025(3) -0.004(3) -0.027(3)
C31 0.089(4) 0.061(3) 0.056(3) -0.013(3) -0.005(3) -0.025(3)
C32 0.060(3) 0.041(3) 0.062(3) -0.007(2) -0.025(2) -0.006(2)
C33 0.073(3) 0.049(3) 0.068(3) -0.016(3) -0.020(3) -0.012(2)
C34 0.087(4) 0.049(3) 0.084(4) -0.016(3) -0.035(3) -0.003(3)
C35 0.082(4) 0.067(4) 0.084(4) -0.001(3) -0.016(3) -0.021(3)
C36 0.084(4) 0.065(4) 0.066(3) -0.015(3) -0.016(3) -0.016(3)
O1W 0.0481(17) 0.0437(18) 0.0515(19) -0.0001(16) -0.0138(13) -0.0069(14)
O2W 0.0533(18) 0.0355(17) 0.0460(17) -0.0104(14) 0.0008(14) -0.0113(13)

_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 O2W 2.158(3) . ?
Mn1 O2W 2.158(3) 2_566 ?
Mn1 O1W 2.203(3) 2_566 ?
Mn1 O1W 2.203(3) . ?
Mn1 N2 2.265(3) . ?
Mn1 N2 2.265(3) 2_566 ?
Cl O3 1.371(4) . ?
Cl O2 1.392(5) . ?
Cl O1 1.401(5) . ?
Cl O4 1.421(4) . ?
N1 C10 1.325(5) . ?
N1 C11 1.333(5) . ?
N2 C5 1.334(5) . ?
N2 C6 1.341(5) . ?
N3 C18 1.307(6) . ?
N3 C17 1.312(6) . ?
N4 C22 1.324(6) . ?
N4 C23 1.331(6) . ?
N5 C30 1.330(6) . ?
N5 C29 1.331(6) . ?
N6 C34 1.321(6) . ?
N6 C35 1.321(7) . ?
C1 C2 1.337(6) . ?
C1 C3 1.472(5) . ?
C1 H1 0.9300 . ?
C2 C8 1.464(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 C7 1.390(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C8 C12 1.394(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.313(7) . ?
C13 C15 1.449(7) . ?
C13 H13 0.9300 . ?
C14 C20 1.481(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(6) . ?
C15 C19 1.384(7) . ?
C16 C17 1.388(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.365(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.370(7) . ?
C20 C24 1.376(6) . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.318(6) . ?
C25 C32 1.464(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.467(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(6) . ?
C27 C31 1.377(6) . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.375(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C36 1.377(7) . ?
C32 C33 1.381(6) . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8500 . ?
O2W H1W2 0.8499 . ?
O2W H2W2 0.8500 . ?

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
O2W Mn1 O2W 180.000(1) . 2_566 ?
O2W Mn1 O1W 90.05(11) . 2_566 ?
O2W Mn1 O1W 89.95(11) 2_566 2_566 ?
O2W Mn1 O1W 89.95(11) . . ?
O2W Mn1 O1W 90.05(11) 2_566 . ?
O1W Mn1 O1W 180.000(1) 2_566 . ?
O2W Mn1 N2 92.28(12) . . ?
O2W Mn1 N2 87.72(12) 2_566 . ?
O1W Mn1 N2 91.48(12) 2_566 . ?
O1W Mn1 N2 88.52(12) . . ?
O2W Mn1 N2 87.72(12) . 2_566 ?
O2W Mn1 N2 92.28(12) 2_566 2_566 ?
O1W Mn1 N2 88.52(12) 2_566 2_566 ?
O1W Mn1 N2 91.48(12) . 2_566 ?
N2 Mn1 N2 180.000(1) . 2_566 ?
O3 Cl O2 111.4(4) . . ?
O3 Cl O1 112.7(4) . . ?
O2 Cl O1 108.8(4) . . ?
O3 Cl O4 109.2(4) . . ?
O2 Cl O4 105.5(3) . . ?
O1 Cl O4 108.9(3) . . ?
C10 N1 C11 117.1(4) . . ?
C5 N2 C6 116.3(4) . . ?
C5 N2 Mn1 119.2(3) . . ?
C6 N2 Mn1 124.3(3) . . ?
C18 N3 C17 115.2(5) . . ?
C22 N4 C23 114.7(4) . . ?
C30 N5 C29 115.5(4) . . ?
C34 N6 C35 115.5(4) . . ?
C2 C1 C3 123.5(4) . . ?
C2 C1 H1 118.2 . . ?
C3 C1 H1 118.2 . . ?
C1 C2 C8 126.5(4) . . ?
C1 C2 H2 116.7 . . ?
C8 C2 H2 116.7 . . ?
C4 C3 C7 116.8(4) . . ?
C4 C3 C1 122.7(4) . . ?
C7 C3 C1 120.5(4) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N2 C5 C4 124.1(4) . . ?
N2 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C7 123.1(4) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C3 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C3 C7 H7 120.0 . . ?
C9 C8 C12 116.7(4) . . ?
C9 C8 C2 119.3(4) . . ?
C12 C8 C2 124.0(4) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C10 C9 123.5(4) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N1 C11 C12 123.6(4) . . ?
N1 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C8 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
C14 C13 C15 125.6(5) . . ?
C14 C13 H13 117.2 . . ?
C15 C13 H13 117.2 . . ?
C13 C14 C20 125.1(5) . . ?
C13 C14 H14 117.5 . . ?
C20 C14 H14 117.5 . . ?
C16 C15 C19 115.8(5) . . ?
C16 C15 C13 120.1(5) . . ?
C19 C15 C13 123.8(5) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N3 C17 C16 125.1(5) . . ?
N3 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N3 C18 C19 125.0(5) . . ?
N3 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C18 C19 C15 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C15 C19 H19 120.0 . . ?
C21 C20 C24 116.0(5) . . ?
C21 C20 C14 124.7(4) . . ?
C24 C20 C14 119.0(5) . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 124.6(5) . . ?
N4 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
N4 C23 C24 124.6(5) . . ?
N4 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C23 C24 C20 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
C26 C25 C32 127.7(5) . . ?
C26 C25 H25 116.2 . . ?
C32 C25 H25 116.2 . . ?
C25 C26 C27 125.9(5) . . ?
C25 C26 H26 117.1 . . ?
C27 C26 H26 117.1 . . ?
C28 C27 C31 115.1(4) . . ?
C28 C27 C26 122.6(4) . . ?
C31 C27 C26 122.3(4) . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N5 C29 C28 123.2(5) . . ?
N5 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N5 C30 C31 124.3(5) . . ?
N5 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C30 C31 C27 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C27 C31 H31 119.8 . . ?
C36 C32 C33 115.6(4) . . ?
C36 C32 C25 120.8(5) . . ?
C33 C32 C25 123.6(4) . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N6 C34 C33 124.8(5) . . ?
N6 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
N6 C35 C36 123.9(5) . . ?
N6 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C32 C36 C35 120.2(5) . . ?
C32 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
Mn1 O1W H1W1 114.4 . . ?
Mn1 O1W H2W1 126.9 . . ?
H1W1 O1W H2W1 111.7 . . ?
Mn1 O2W H1W2 127.9 . . ?
Mn1 O2W H2W2 120.0 . . ?
H1W2 O2W H2W2 105.6 . . ?

# End of CIF ============================================================

# Attachment 'SHELXLE_EST-2.txt'

data_shelxle-2
_database_code_depnum_ccdc_archive 'CCDC 699471'

# CHEMICAL DATA

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Mn N6 O2 S2'
_chemical_formula_sum            'C26 H24 Mn N6 O2 S2'
_chemical_formula_weight         571.57
_chemical_compound_source        Synthesis

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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.9044(16)
_cell_length_b                   10.124(3)
_cell_length_c                   10.675(4)
_cell_angle_alpha                89.66(3)
_cell_angle_beta                 81.52(2)
_cell_angle_gamma                70.28(2)
_cell_volume                     694.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2808
_cell_measurement_theta_min      1.9329
_cell_measurement_theta_max      26.9679

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             295
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   'Multi Scan'
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       '\w '
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7784
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.99
_reflns_number_total             2620
_reflns_number_gt                2103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_molecular_graphics    
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_publication_material  
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and PLATON (Spek, 2003).
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.4764P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2620
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 1.0000 0.0000 1.0000 0.0456(3) Uani 1 2 d S . .
S1 S 1.63944(18) -0.19481(14) 0.69946(11) 0.0863(4) Uani 1 1 d . . .
O1 O 0.8181(4) -0.1276(3) 0.9539(2) 0.0695(8) Uani 1 1 d . . .
H2W1 H 0.7933 -0.1365 0.8794 0.083 Uiso 1 1 d R . .
H1W1 H 0.7773 -0.1752 1.0112 0.083 Uiso 1 1 d R . .
N1 N 1.2711(5) -0.1340(3) 0.8692(3) 0.0685(9) Uani 1 1 d . . .
N2 N 0.9054(4) 0.1391(3) 0.8341(3) 0.0490(7) Uani 1 1 d . . .
N3 N 0.6901(4) 0.7162(3) 0.1360(3) 0.0536(7) Uani 1 1 d . . .
C1 C 0.7972(5) 0.4064(4) 0.4179(3) 0.0562(9) Uani 1 1 d . . .
H1 H 0.8381 0.3133 0.3883 0.067 Uiso 1 1 calc R . .
C2 C 0.7813(5) 0.4300(4) 0.5384(3) 0.0547(9) Uani 1 1 d . . .
H2 H 0.7373 0.5238 0.5662 0.066 Uiso 1 1 calc R . .
C3 C 0.8247(5) 0.3259(4) 0.6374(3) 0.0498(8) Uani 1 1 d . . .
C4 C 0.7769(5) 0.3720(4) 0.7627(3) 0.0512(8) Uani 1 1 d . . .
H3 H 0.7177 0.4676 0.7842 0.061 Uiso 1 1 calc R . .
C5 C 0.8160(5) 0.2777(4) 0.8559(3) 0.0526(8) Uani 1 1 d . . .
H4 H 0.7781 0.3123 0.9398 0.063 Uiso 1 1 calc R . .
C6 C 0.9536(6) 0.0934(4) 0.7127(3) 0.0592(9) Uani 1 1 d . . .
H5 H 1.0166 -0.0026 0.6940 0.071 Uiso 1 1 calc R . .
C7 C 0.9142(6) 0.1819(4) 0.6133(3) 0.0638(10) Uani 1 1 d . . .
H6 H 0.9477 0.1449 0.5303 0.077 Uiso 1 1 calc R . .
C8 C 0.7553(5) 0.5161(4) 0.3234(3) 0.0479(8) Uani 1 1 d . . .
C9 C 0.7927(5) 0.4772(4) 0.1957(3) 0.0548(9) Uani 1 1 d . . .
H7 H 0.8400 0.3828 0.1695 0.066 Uiso 1 1 calc R . .
C10 C 0.7597(6) 0.5786(4) 0.1081(3) 0.0600(9) Uani 1 1 d . . .
H8 H 0.7879 0.5492 0.0229 0.072 Uiso 1 1 calc R . .
C11 C 0.6485(5) 0.7547(4) 0.2591(3) 0.0509(8) Uani 1 1 d . . .
H9 H 0.5974 0.8501 0.2820 0.061 Uiso 1 1 calc R . .
C12 C 0.6777(5) 0.6597(4) 0.3548(3) 0.0511(8) Uani 1 1 d . . .
H10 H 0.6455 0.6917 0.4394 0.061 Uiso 1 1 calc R . .
C13 C 1.4228(6) -0.1604(3) 0.7988(3) 0.0526(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0564(5) 0.0439(4) 0.0409(4) 0.0126(3) -0.0120(3) -0.0210(3)
S1 0.0785(7) 0.1107(10) 0.0657(7) -0.0330(7) 0.0099(6) -0.0351(7)
O1 0.104(2) 0.0860(19) 0.0498(15) 0.0290(13) -0.0295(14) -0.0651(17)
N1 0.068(2) 0.068(2) 0.062(2) 0.0113(17) -0.0033(17) -0.0170(17)
N2 0.0587(16) 0.0471(17) 0.0471(16) 0.0128(13) -0.0170(13) -0.0222(13)
N3 0.0647(18) 0.0536(18) 0.0496(18) 0.0177(14) -0.0140(14) -0.0272(15)
C1 0.057(2) 0.058(2) 0.055(2) 0.0129(18) -0.0110(17) -0.0213(17)
C2 0.057(2) 0.054(2) 0.057(2) 0.0111(18) -0.0140(17) -0.0217(17)
C3 0.0493(18) 0.051(2) 0.055(2) 0.0203(17) -0.0175(16) -0.0205(16)
C4 0.058(2) 0.046(2) 0.052(2) 0.0116(16) -0.0141(16) -0.0177(16)
C5 0.060(2) 0.051(2) 0.048(2) 0.0077(16) -0.0134(16) -0.0182(17)
C6 0.085(3) 0.046(2) 0.048(2) 0.0078(17) -0.0184(19) -0.0205(19)
C7 0.092(3) 0.065(3) 0.0391(19) 0.0099(18) -0.0184(19) -0.029(2)
C8 0.0463(18) 0.050(2) 0.051(2) 0.0148(16) -0.0099(15) -0.0199(15)
C9 0.064(2) 0.046(2) 0.054(2) 0.0077(17) -0.0091(17) -0.0182(17)
C10 0.076(2) 0.064(3) 0.042(2) 0.0100(18) -0.0108(17) -0.026(2)
C11 0.057(2) 0.0435(19) 0.056(2) 0.0109(17) -0.0114(16) -0.0209(16)
C12 0.056(2) 0.061(2) 0.0395(18) 0.0083(16) -0.0077(15) -0.0234(17)
C13 0.069(2) 0.042(2) 0.045(2) 0.0019(16) -0.0146(17) -0.0146(17)

_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 2.185(2) . ?
Mn1 O1 2.185(2) 2_757 ?
Mn1 N1 2.198(3) . ?
Mn1 N1 2.198(3) 2_757 ?
Mn1 N2 2.289(3) 2_757 ?
Mn1 N2 2.289(3) . ?
S1 C13 1.633(4) . ?
O1 H2W1 0.8502 . ?
O1 H1W1 0.8501 . ?
N1 C13 1.147(4) . ?
N2 C6 1.334(4) . ?
N2 C5 1.335(4) . ?
N3 C10 1.331(4) . ?
N3 C11 1.335(4) . ?
C1 C2 1.291(5) . ?
C1 C8 1.480(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.478(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 C7 1.387(5) . ?
C4 C5 1.366(4) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C7 1.383(5) . ?
C6 H5 0.9300 . ?
C7 H6 0.9300 . ?
C8 C9 1.384(5) . ?
C8 C12 1.393(5) . ?
C9 C10 1.369(5) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H9 0.9300 . ?
C12 H10 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 O1 180.00(9) . 2_757 ?
O1 Mn1 N1 90.16(12) . . ?
O1 Mn1 N1 89.84(12) 2_757 . ?
O1 Mn1 N1 89.84(12) . 2_757 ?
O1 Mn1 N1 90.16(12) 2_757 2_757 ?
N1 Mn1 N1 180.000(1) . 2_757 ?
O1 Mn1 N2 89.37(9) . 2_757 ?
O1 Mn1 N2 90.63(9) 2_757 2_757 ?
N1 Mn1 N2 92.01(11) . 2_757 ?
N1 Mn1 N2 87.99(11) 2_757 2_757 ?
O1 Mn1 N2 90.63(9) . . ?
O1 Mn1 N2 89.37(9) 2_757 . ?
N1 Mn1 N2 87.99(11) . . ?
N1 Mn1 N2 92.01(11) 2_757 . ?
N2 Mn1 N2 180.000(1) 2_757 . ?
Mn1 O1 H2W1 122.7 . . ?
Mn1 O1 H1W1 119.3 . . ?
H2W1 O1 H1W1 118.0 . . ?
C13 N1 Mn1 156.3(3) . . ?
C6 N2 C5 116.2(3) . . ?
C6 N2 Mn1 124.3(2) . . ?
C5 N2 Mn1 119.2(2) . . ?
C10 N3 C11 116.1(3) . . ?
C2 C1 C8 125.0(4) . . ?
C2 C1 H1 117.5 . . ?
C8 C1 H1 117.5 . . ?
C1 C2 C3 127.8(4) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 H2 116.1 . . ?
C4 C3 C7 116.3(3) . . ?
C4 C3 C2 119.2(3) . . ?
C7 C3 C2 124.4(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H3 119.9 . . ?
C3 C4 H3 119.9 . . ?
N2 C5 C4 124.0(3) . . ?
N2 C5 H4 118.0 . . ?
C4 C5 H4 118.0 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 H5 118.4 . . ?
C7 C6 H5 118.4 . . ?
C6 C7 C3 120.0(3) . . ?
C6 C7 H6 120.0 . . ?
C3 C7 H6 120.0 . . ?
C9 C8 C12 116.5(3) . . ?
C9 C8 C1 119.6(3) . . ?
C12 C8 C1 123.8(3) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H7 120.2 . . ?
C8 C9 H7 120.2 . . ?
N3 C10 C9 124.7(3) . . ?
N3 C10 H8 117.7 . . ?
C9 C10 H8 117.7 . . ?
N3 C11 C12 123.4(3) . . ?
N3 C11 H9 118.3 . . ?
C12 C11 H9 118.3 . . ?
C11 C12 C8 119.6(3) . . ?
C11 C12 H10 120.2 . . ?
C8 C12 H10 120.2 . . ?
N1 C13 S1 178.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.781
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.058

# Attachment 'SHELXL_EST-3.CIF'

data_shelxl-3
_database_code_depnum_ccdc_archive 'CCDC 699472'

# CHEMICAL DATA

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Mn N6 O2 S2, C26 H24 Mn N6 O2 S2 '
_chemical_formula_sum            'C54 H52 Mn2 N12 O4 S4'
_chemical_formula_weight         1171.20
_chemical_compound_source        Synthesis

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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# Crystal Data

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.560(3)
_cell_length_b                   14.697(4)
_cell_length_c                   14.835(4)
_cell_angle_alpha                87.44(3)
_cell_angle_beta                 75.845(17)
_cell_angle_gamma                82.60(3)
_cell_volume                     2842.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16494
_cell_measurement_theta_min      1.3973
_cell_measurement_theta_max      28.1504

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   'Multi Scan'
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       '\w '
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31852
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.15
_reflns_number_total             10697
_reflns_number_gt                7184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_molecular_graphics    
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_publication_material  
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and PLATON (Spek, 2003).
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+3.2800P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10697
_refine_ls_number_parameters     691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.768
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.071

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S -0.22780(10) 0.46342(9) 1.45150(10) 0.0675(4) Uani 1 1 d . . .
S2 S 0.22927(10) 0.03602(9) 1.03668(9) 0.0626(3) Uani 1 1 d . . .
S3 S 0.19779(15) 0.00863(13) 0.75145(12) 0.1068(7) Uani 1 1 d . . .
S4 S 0.17181(11) -0.47076(9) 1.23308(10) 0.0683(4) Uani 1 1 d . . .
O1W O -0.0852(3) 0.1450(3) 1.3301(2) 0.0764(11) Uani 1 1 d . . .
H1W1 H -0.1217 0.1147 1.3063 0.115 Uiso 1 1 d R . .
H2W1 H -0.1206 0.1544 1.3854 0.115 Uiso 1 1 d R . .
O2W O 0.1032(4) 0.3439(3) 1.1680(2) 0.0884(14) Uani 1 1 d . . .
H1W2 H 0.0728 0.3977 1.1813 0.133 Uiso 1 1 d R . .
H2W2 H 0.1278 0.3399 1.1096 0.133 Uiso 1 1 d R . .
O3 O 0.5608(3) -0.0588(2) 0.6190(3) 0.0672(9) Uani 1 1 d . . .
H3O H 0.533(4) -0.121(4) 0.655(4) 0.101 Uiso 1 1 d . . .
O4 O 0.4461(2) -0.5385(2) 0.8784(2) 0.0632(9) Uani 1 1 d . . .
H4O H 0.4713 -0.5890 0.8513 0.095 Uiso 1 1 d R . .
N1 N 0.0714(3) 0.2633(2) 1.3753(2) 0.0459(8) Uani 1 1 d . . .
N2 N 0.1386(3) 0.3481(3) 1.9802(2) 0.0574(10) Uani 1 1 d . . .
N3 N -0.0644(3) 0.2305(2) 1.1254(2) 0.0440(8) Uani 1 1 d . . .
N4 N -0.1384(3) 0.1515(3) 0.5209(2) 0.0505(9) Uani 1 1 d . . .
N5 N -0.1141(4) 0.3597(3) 1.3016(3) 0.0784(14) Uani 1 1 d . . .
N6 N 0.1278(3) 0.1346(3) 1.1948(3) 0.0668(11) Uani 1 1 d . . .
N7 N 0.4937(3) 0.1477(2) 0.5488(3) 0.0492(9) Uani 1 1 d . . .
N8 N 0.5337(4) 0.7635(3) 0.6706(3) 0.0704(12) Uani 1 1 d . . .
N9 N 0.3457(3) -0.0067(3) 0.5858(3) 0.0680(12) Uani 1 1 d . . .
N10 N 0.4948(3) -0.3502(2) 0.9489(3) 0.0517(9) Uani 1 1 d . . .
N11 N 0.5007(3) 0.2827(2) 0.8229(3) 0.0561(10) Uani 1 1 d . . .
N12 N 0.3429(3) -0.4723(3) 1.0844(3) 0.0648(11) Uani 1 1 d . . .
Mn1 Mn 0.00586(5) 0.24669(4) 1.24880(4) 0.0433(2) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.5000 0.0467(2) Uani 1 2 d S . .
Mn3 Mn 0.5000 -0.5000 1.0000 0.0468(3) Uani 1 2 d S . .
C1 C 0.0619(4) 0.3428(3) 1.4180(3) 0.0523(11) Uani 1 1 d . . .
H1 H 0.0425 0.3964 1.3877 0.063 Uiso 1 1 calc R . .
C2 C 0.0794(4) 0.3495(3) 1.5054(3) 0.0539(11) Uani 1 1 d . . .
H2 H 0.0722 0.4067 1.5322 0.065 Uiso 1 1 calc R . .
C3 C 0.1076(3) 0.2713(3) 1.5528(3) 0.0434(9) Uani 1 1 d . . .
C4 C 0.1206(3) 0.1895(3) 1.5065(3) 0.0487(10) Uani 1 1 d . . .
H4 H 0.1416 0.1350 1.5344 0.058 Uiso 1 1 calc R . .
C5 C 0.1028(4) 0.1884(3) 1.4196(3) 0.0501(11) Uani 1 1 d . . .
H5 H 0.1132 0.1323 1.3899 0.060 Uiso 1 1 calc R . .
C6 C 0.1205(3) 0.2706(3) 1.6485(3) 0.0466(10) Uani 1 1 d . . .
H6 H 0.1402 0.2141 1.6737 0.056 Uiso 1 1 calc R . .
C7 C 0.1066(3) 0.3425(3) 1.7013(3) 0.0476(10) Uani 1 1 d . . .
H7 H 0.0876 0.3990 1.6756 0.057 Uiso 1 1 calc R . .
C8 C 0.1181(3) 0.3422(3) 1.7969(3) 0.0439(10) Uani 1 1 d . . .
C9 C 0.0987(4) 0.4234(3) 1.8446(3) 0.0603(13) Uani 1 1 d . . .
H9 H 0.0785 0.4780 1.8164 0.072 Uiso 1 1 calc R . .
C10 C 0.1095(5) 0.4229(4) 1.9343(3) 0.0673(14) Uani 1 1 d . . .
H10 H 0.0956 0.4785 1.9651 0.081 Uiso 1 1 calc R . .
C11 C 0.1549(3) 0.2699(3) 1.9341(3) 0.0513(11) Uani 1 1 d . . .
H11 H 0.1735 0.2162 1.9647 0.062 Uiso 1 1 calc R . .
C12 C 0.1462(3) 0.2630(3) 1.8447(3) 0.0482(10) Uani 1 1 d . . .
H12 H 0.1590 0.2062 1.8161 0.058 Uiso 1 1 calc R . .
C13 C -0.1010(3) 0.3052(3) 1.0830(3) 0.0492(11) Uani 1 1 d . . .
H13 H -0.1128 0.3608 1.1137 0.059 Uiso 1 1 calc R . .
C14 C -0.1220(3) 0.3048(3) 0.9970(3) 0.0465(10) Uani 1 1 d . . .
H14 H -0.1463 0.3591 0.9708 0.056 Uiso 1 1 calc R . .
C15 C -0.1070(3) 0.2233(3) 0.9498(3) 0.0405(9) Uani 1 1 d . . .
C16 C -0.0729(4) 0.1444(3) 0.9948(3) 0.0478(10) Uani 1 1 d . . .
H16 H -0.0637 0.0875 0.9669 0.057 Uiso 1 1 calc R . .
C17 C -0.0531(3) 0.1512(3) 1.0806(3) 0.0465(10) Uani 1 1 d . . .
H17 H -0.0304 0.0977 1.1092 0.056 Uiso 1 1 calc R . .
C18 C -0.1226(3) 0.2238(3) 0.8552(3) 0.0437(9) Uani 1 1 d . . .
H18 H -0.1438 0.2803 0.8309 0.052 Uiso 1 1 calc R . .
C19 C -0.1095(3) 0.1522(3) 0.8012(3) 0.0466(10) Uani 1 1 d . . .
H19 H -0.0907 0.0953 0.8262 0.056 Uiso 1 1 calc R . .
C20 C -0.1216(3) 0.1535(3) 0.7057(3) 0.0404(9) Uani 1 1 d . . .
C21 C -0.1459(3) 0.2345(3) 0.6582(3) 0.0448(10) Uani 1 1 d . . .
H21 H -0.1571 0.2908 0.6875 0.054 Uiso 1 1 calc R . .
C22 C -0.1531(3) 0.2296(3) 0.5672(3) 0.0454(10) Uani 1 1 d . . .
H22 H -0.1692 0.2840 0.5365 0.054 Uiso 1 1 calc R . .
C23 C -0.1157(4) 0.0758(3) 0.5666(3) 0.0581(12) Uani 1 1 d . . .
H23 H -0.1052 0.0206 0.5353 0.070 Uiso 1 1 calc R . .
C24 C -0.1062(4) 0.0723(3) 0.6575(3) 0.0539(12) Uani 1 1 d . . .
H24 H -0.0899 0.0165 0.6857 0.065 Uiso 1 1 calc R . .
C25 C -0.1621(4) 0.4030(3) 1.3631(3) 0.0518(11) Uani 1 1 d . . .
C26 C 0.1708(3) 0.0933(3) 1.1290(3) 0.0491(10) Uani 1 1 d . . .
C28 C 0.4062(3) 0.2049(3) 0.5628(3) 0.0557(12) Uani 1 1 d . . .
H28 H 0.3471 0.1814 0.5585 0.067 Uiso 1 1 calc R . .
C29 C 0.3987(3) 0.2965(3) 0.5831(3) 0.0542(11) Uani 1 1 d . . .
H29 H 0.3360 0.3330 0.5910 0.065 Uiso 1 1 calc R . .
C30 C 0.4835(3) 0.3341(3) 0.5916(3) 0.0493(10) Uani 1 1 d . . .
C31 C 0.5744(4) 0.2751(3) 0.5781(4) 0.0576(12) Uani 1 1 d . . .
H31 H 0.6343 0.2966 0.5835 0.069 Uiso 1 1 calc R . .
C32 C 0.5758(4) 0.1846(3) 0.5568(4) 0.0585(12) Uani 1 1 d . . .
H32 H 0.6379 0.1470 0.5474 0.070 Uiso 1 1 calc R . .
C33 C 0.4749(4) 0.4319(3) 0.6121(3) 0.0552(11) Uani 1 1 d . . .
H33 H 0.4145 0.4676 0.6074 0.066 Uiso 1 1 calc R . .
C34 C 0.5435(4) 0.4739(3) 0.6362(3) 0.0590(12) Uani 1 1 d . . .
H34 H 0.6018 0.4375 0.6451 0.071 Uiso 1 1 calc R . .
C35 C 0.5378(4) 0.5734(3) 0.6507(3) 0.0537(11) Uani 1 1 d . . .
C36 C 0.4493(4) 0.6351(3) 0.6525(3) 0.0626(13) Uani 1 1 d . . .
H36 H 0.3894 0.6135 0.6473 0.075 Uiso 1 1 calc R . .
C37 C 0.4511(5) 0.7272(3) 0.6621(4) 0.0691(14) Uani 1 1 d . . .
H37 H 0.3915 0.7666 0.6626 0.083 Uiso 1 1 calc R . .
C39 C 0.6173(5) 0.7036(4) 0.6713(4) 0.0780(16) Uani 1 1 d . . .
H39 H 0.6758 0.7268 0.6778 0.094 Uiso 1 1 calc R . .
C40 C 0.6217(5) 0.6107(3) 0.6629(4) 0.0716(15) Uani 1 1 d . . .
H40 H 0.6814 0.5727 0.6655 0.086 Uiso 1 1 calc R . .
C41 C 0.2847(4) -0.0013(3) 0.6548(4) 0.0530(11) Uani 1 1 d . . .
C42 C 0.4075(4) -0.3028(3) 0.9366(4) 0.0646(13) Uani 1 1 d . . .
H42 H 0.3500 -0.3336 0.9467 0.077 Uiso 1 1 calc R . .
C43 C 0.3972(4) -0.2114(3) 0.9102(4) 0.0676(14) Uani 1 1 d . . .
H43 H 0.3350 -0.1832 0.9008 0.081 Uiso 1 1 calc R . .
C44 C 0.4787(4) -0.1625(3) 0.8980(3) 0.0613(13) Uani 1 1 d . . .
C45 C 0.5697(4) -0.2105(3) 0.9112(4) 0.0670(14) Uani 1 1 d . . .
H45 H 0.6275 -0.1803 0.9032 0.080 Uiso 1 1 calc R . .
C46 C 0.5752(4) -0.3036(3) 0.9363(3) 0.0605(12) Uani 1 1 d . . .
H46 H 0.6370 -0.3340 0.9445 0.073 Uiso 1 1 calc R . .
C47 C 0.4647(4) -0.0633(3) 0.8723(4) 0.0667(14) Uani 1 1 d . . .
H47 H 0.4051 -0.0411 0.8542 0.080 Uiso 1 1 calc R . .
C48 C 0.5267(5) -0.0071(4) 0.8733(4) 0.0749(15) Uani 1 1 d . . .
H48 H 0.5865 -0.0311 0.8904 0.090 Uiso 1 1 calc R . .
C49 C 0.5171(4) 0.0922(3) 0.8506(3) 0.0593(13) Uani 1 1 d . . .
C50 C 0.4291(4) 0.1410(3) 0.8291(4) 0.0660(13) Uani 1 1 d . . .
H50 H 0.3746 0.1109 0.8236 0.079 Uiso 1 1 calc R . .
C51 C 0.4263(4) 0.2360(3) 0.8163(4) 0.0611(12) Uani 1 1 d . . .
H51 H 0.3681 0.2682 0.8023 0.073 Uiso 1 1 calc R . .
C53 C 0.5845(4) 0.2340(3) 0.8407(4) 0.0628(13) Uani 1 1 d . . .
H53 H 0.6388 0.2653 0.8441 0.075 Uiso 1 1 calc R . .
C54 C 0.5950(4) 0.1413(3) 0.8542(4) 0.0645(13) Uani 1 1 d . . .
H54 H 0.6554 0.1113 0.8659 0.077 Uiso 1 1 calc R . .
C55 C 0.2719(3) -0.4718(3) 1.1459(3) 0.0468(10) Uani 1 1 d . . .
C57 C 0.6522(5) -0.0411(4) 0.6416(4) 0.0840(17) Uani 1 1 d . . .
H57A H 0.6602 -0.0756 0.6964 0.126 Uiso 1 1 calc R . .
H57B H 0.6485 0.0232 0.6529 0.126 Uiso 1 1 calc R . .
H57C H 0.7097 -0.0588 0.5908 0.126 Uiso 1 1 calc R . .
C56 C 0.3491(5) -0.5149(5) 0.8595(5) 0.099(2) Uani 1 1 d . . .
H56A H 0.3483 -0.5415 0.8018 0.148 Uiso 1 1 calc R . .
H56B H 0.3352 -0.4493 0.8552 0.148 Uiso 1 1 calc R . .
H56C H 0.2976 -0.5377 0.9087 0.148 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0649(8) 0.0574(7) 0.0725(9) -0.0061(6) -0.0070(7) 0.0038(6)
S2 0.0657(8) 0.0568(7) 0.0610(8) -0.0043(6) -0.0099(6) -0.0004(6)
S3 0.1131(13) 0.1144(13) 0.0798(11) -0.0435(10) 0.0349(10) -0.0637(11)
S4 0.0710(8) 0.0549(7) 0.0678(9) -0.0098(6) 0.0092(7) -0.0137(6)
O1W 0.114(3) 0.099(3) 0.0298(16) 0.0036(16) -0.0167(18) -0.067(2)
O2W 0.157(4) 0.086(3) 0.0326(18) 0.0030(17) -0.014(2) -0.071(3)
O3 0.079(2) 0.0561(19) 0.077(2) 0.0104(17) -0.0337(19) -0.0198(17)
O4 0.067(2) 0.0484(18) 0.077(2) -0.0095(16) -0.0254(18) -0.0007(15)
N1 0.062(2) 0.052(2) 0.0298(18) -0.0004(15) -0.0172(16) -0.0183(17)
N2 0.082(3) 0.066(2) 0.0274(19) 0.0032(17) -0.0143(18) -0.020(2)
N3 0.058(2) 0.050(2) 0.0306(18) 0.0022(15) -0.0183(16) -0.0138(16)
N4 0.062(2) 0.066(2) 0.0300(18) 0.0042(17) -0.0178(17) -0.0201(19)
N5 0.099(4) 0.080(3) 0.058(3) -0.014(2) -0.030(3) 0.011(3)
N6 0.076(3) 0.069(3) 0.058(3) -0.008(2) -0.025(2) -0.001(2)
N7 0.049(2) 0.0407(18) 0.057(2) -0.0038(16) -0.0105(17) -0.0058(16)
N8 0.111(4) 0.046(2) 0.060(3) 0.0002(19) -0.027(3) -0.018(2)
N9 0.057(2) 0.065(3) 0.075(3) -0.010(2) 0.003(2) -0.017(2)
N10 0.059(2) 0.0400(18) 0.059(2) 0.0059(16) -0.0150(19) -0.0161(17)
N11 0.065(2) 0.0417(19) 0.063(3) 0.0033(17) -0.018(2) -0.0084(18)
N12 0.056(2) 0.062(3) 0.069(3) 0.005(2) -0.001(2) -0.007(2)
Mn1 0.0636(4) 0.0469(4) 0.0249(3) 0.0014(3) -0.0171(3) -0.0156(3)
Mn2 0.0456(5) 0.0388(5) 0.0533(6) -0.0033(4) -0.0046(4) -0.0095(4)
Mn3 0.0456(5) 0.0354(5) 0.0572(6) 0.0026(4) -0.0070(4) -0.0080(4)
C1 0.080(3) 0.050(2) 0.036(2) 0.0032(19) -0.025(2) -0.021(2)
C2 0.079(3) 0.051(2) 0.041(2) -0.006(2) -0.026(2) -0.016(2)
C3 0.043(2) 0.058(2) 0.033(2) -0.0019(18) -0.0129(18) -0.0128(19)
C4 0.060(3) 0.055(2) 0.038(2) 0.0010(19) -0.026(2) -0.009(2)
C5 0.066(3) 0.048(2) 0.043(2) -0.0052(19) -0.027(2) -0.005(2)
C6 0.052(2) 0.058(3) 0.034(2) 0.0001(19) -0.0176(19) -0.009(2)
C7 0.057(3) 0.055(2) 0.035(2) 0.0015(19) -0.018(2) -0.011(2)
C8 0.051(2) 0.053(2) 0.030(2) 0.0021(18) -0.0136(18) -0.0103(19)
C9 0.089(4) 0.053(3) 0.044(3) 0.004(2) -0.026(3) -0.014(2)
C10 0.105(4) 0.059(3) 0.041(3) -0.005(2) -0.019(3) -0.015(3)
C11 0.061(3) 0.056(3) 0.041(2) 0.010(2) -0.020(2) -0.011(2)
C12 0.054(3) 0.054(2) 0.039(2) -0.0053(19) -0.015(2) -0.006(2)
C13 0.063(3) 0.049(2) 0.040(2) -0.0061(19) -0.023(2) -0.002(2)
C14 0.058(3) 0.047(2) 0.038(2) 0.0017(18) -0.023(2) 0.000(2)
C15 0.044(2) 0.051(2) 0.032(2) 0.0025(17) -0.0144(17) -0.0138(18)
C16 0.070(3) 0.044(2) 0.039(2) -0.0017(18) -0.026(2) -0.015(2)
C17 0.066(3) 0.043(2) 0.040(2) 0.0038(18) -0.026(2) -0.016(2)
C18 0.054(2) 0.050(2) 0.034(2) 0.0046(18) -0.0217(19) -0.0083(19)
C19 0.065(3) 0.051(2) 0.029(2) 0.0048(18) -0.021(2) -0.012(2)
C20 0.048(2) 0.048(2) 0.030(2) 0.0068(17) -0.0123(18) -0.0179(18)
C21 0.057(3) 0.047(2) 0.033(2) -0.0033(18) -0.0156(19) -0.0048(19)
C22 0.052(2) 0.055(2) 0.032(2) 0.0081(18) -0.0157(19) -0.007(2)
C23 0.093(4) 0.051(3) 0.035(2) -0.004(2) -0.017(2) -0.021(2)
C24 0.089(3) 0.041(2) 0.038(2) 0.0062(18) -0.025(2) -0.016(2)
C25 0.056(3) 0.049(2) 0.056(3) 0.004(2) -0.026(2) -0.002(2)
C26 0.054(3) 0.046(2) 0.053(3) 0.007(2) -0.023(2) -0.007(2)
C28 0.050(3) 0.051(3) 0.065(3) -0.005(2) -0.012(2) -0.008(2)
C29 0.048(3) 0.047(2) 0.066(3) -0.007(2) -0.011(2) -0.001(2)
C30 0.058(3) 0.042(2) 0.048(3) -0.0012(19) -0.012(2) -0.006(2)
C31 0.053(3) 0.048(2) 0.076(3) -0.003(2) -0.021(2) -0.011(2)
C32 0.051(3) 0.045(2) 0.082(4) -0.006(2) -0.020(2) -0.003(2)
C33 0.057(3) 0.048(2) 0.060(3) -0.003(2) -0.014(2) -0.007(2)
C34 0.070(3) 0.050(3) 0.057(3) 0.003(2) -0.017(2) -0.004(2)
C35 0.075(3) 0.042(2) 0.046(3) 0.0050(19) -0.018(2) -0.011(2)
C36 0.071(3) 0.057(3) 0.064(3) -0.002(2) -0.021(3) -0.018(2)
C37 0.094(4) 0.046(3) 0.070(3) 0.004(2) -0.022(3) -0.014(3)
C39 0.102(4) 0.058(3) 0.088(4) 0.005(3) -0.045(4) -0.020(3)
C40 0.094(4) 0.052(3) 0.080(4) 0.003(3) -0.041(3) -0.015(3)
C41 0.054(3) 0.043(2) 0.063(3) -0.003(2) -0.009(2) -0.021(2)
C42 0.062(3) 0.048(3) 0.088(4) 0.011(2) -0.023(3) -0.015(2)
C43 0.080(4) 0.047(3) 0.074(4) 0.005(2) -0.016(3) -0.009(3)
C44 0.087(4) 0.042(2) 0.049(3) -0.001(2) -0.007(3) -0.005(3)
C45 0.080(4) 0.053(3) 0.070(3) -0.001(2) -0.007(3) -0.036(3)
C46 0.063(3) 0.052(3) 0.067(3) 0.002(2) -0.012(2) -0.016(2)
C47 0.083(4) 0.055(3) 0.060(3) 0.000(2) -0.009(3) -0.019(3)
C48 0.102(4) 0.055(3) 0.067(4) 0.004(3) -0.016(3) -0.017(3)
C49 0.083(4) 0.039(2) 0.048(3) 0.002(2) -0.004(2) 0.000(2)
C50 0.077(4) 0.054(3) 0.068(3) 0.005(2) -0.012(3) -0.024(3)
C51 0.067(3) 0.050(3) 0.071(3) 0.009(2) -0.026(3) -0.013(2)
C53 0.067(3) 0.054(3) 0.071(3) 0.000(2) -0.020(3) -0.010(2)
C54 0.069(3) 0.047(3) 0.076(4) 0.003(2) -0.017(3) -0.001(2)
C55 0.053(3) 0.035(2) 0.055(3) 0.0012(19) -0.019(2) -0.0069(19)
C57 0.080(4) 0.089(4) 0.085(4) -0.008(3) -0.020(3) -0.014(3)
C56 0.077(4) 0.114(5) 0.107(5) -0.019(4) -0.032(4) 0.009(4)

_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
S1 C25 1.622(5) . ?
S2 C26 1.617(5) . ?
S3 C41 1.616(5) . ?
S4 C55 1.629(5) . ?
O1W Mn1 2.191(3) . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8500 . ?
O2W Mn1 2.187(3) . ?
O2W H1W2 0.8499 . ?
O2W H2W2 0.8500 . ?
O3 C57 1.417(6) . ?
O3 Mn2 2.222(4) . ?
O3 H3O 1.10(6) . ?
O4 C56 1.408(6) . ?
O4 Mn3 2.225(3) . ?
O4 H4O 0.8501 . ?
N1 C1 1.331(5) . ?
N1 C5 1.334(5) . ?
N1 Mn1 2.299(3) . ?
N2 C11 1.330(6) . ?
N2 C10 1.334(6) . ?
N3 C17 1.340(5) . ?
N3 C13 1.340(5) . ?
N3 Mn1 2.295(3) . ?
N4 C23 1.319(6) . ?
N4 C22 1.331(5) . ?
N5 C25 1.146(6) . ?
N5 Mn1 2.195(5) . ?
N6 C26 1.159(6) . ?
N6 Mn1 2.204(4) . ?
N7 C32 1.332(5) . ?
N7 C28 1.340(5) . ?
N7 Mn2 2.303(3) . ?
N8 C37 1.335(7) . ?
N8 C39 1.344(7) . ?
N9 C41 1.147(6) . ?
N9 Mn2 2.179(4) . ?
N10 C46 1.331(6) . ?
N10 C42 1.342(6) . ?
N10 Mn3 2.294(3) . ?
N11 C51 1.316(6) . ?
N11 C53 1.340(6) . ?
N12 C55 1.153(6) . ?
N12 Mn3 2.188(4) . ?
Mn2 N9 2.179(4) 2_656 ?
Mn2 O3 2.222(4) 2_656 ?
Mn2 N7 2.303(3) 2_656 ?
Mn3 N12 2.188(4) 2_647 ?
Mn3 O4 2.225(3) 2_647 ?
Mn3 N10 2.294(3) 2_647 ?
C1 C2 1.383(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 C6 1.471(5) . ?
C4 C5 1.370(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.310(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(6) . ?
C8 C12 1.395(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(6) . ?
C15 C18 1.470(5) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.318(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.465(5) . ?
C19 H19 0.9300 . ?
C20 C24 1.384(6) . ?
C20 C21 1.400(6) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(6) . ?
C30 C33 1.466(6) . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.305(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.478(6) . ?
C34 H34 0.9300 . ?
C35 C40 1.377(7) . ?
C35 C36 1.403(7) . ?
C36 C37 1.371(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C42 C43 1.382(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.365(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(7) . ?
C44 C47 1.491(7) . ?
C45 C46 1.400(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.253(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.480(7) . ?
C48 H48 0.9300 . ?
C49 C54 1.366(7) . ?
C49 C50 1.409(7) . ?
C50 C51 1.397(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 C54 1.362(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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 O1W H1W1 121.7 . . ?
Mn1 O1W H2W1 122.8 . . ?
H1W1 O1W H2W1 103.7 . . ?
Mn1 O2W H1W2 107.6 . . ?
Mn1 O2W H2W2 123.1 . . ?
H1W2 O2W H2w2 109.9 . . ?
C57 O3 Mn2 126.8(3) . . ?
C57 O3 H3O 111(3) . . ?
Mn2 O3 H3O 120(3) . . ?
C56 O4 Mn3 128.3(3) . . ?
C56 O4 H4O 106.8 . . ?
Mn3 O4 H4O 119.4 . . ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Mn1 123.2(3) . . ?
C5 N1 Mn1 118.9(3) . . ?
C11 N2 C10 115.5(4) . . ?
C17 N3 C13 115.9(3) . . ?
C17 N3 Mn1 122.9(3) . . ?
C13 N3 Mn1 119.8(3) . . ?
C23 N4 C22 116.3(4) . . ?
C25 N5 Mn1 149.1(4) . . ?
C26 N6 Mn1 144.4(4) . . ?
C32 N7 C28 115.6(4) . . ?
C32 N7 Mn2 123.6(3) . . ?
C28 N7 Mn2 120.5(3) . . ?
C37 N8 C39 115.9(4) . . ?
C41 N9 Mn2 153.4(4) . . ?
C46 N10 C42 116.3(4) . . ?
C46 N10 Mn3 122.4(3) . . ?
C42 N10 Mn3 121.2(3) . . ?
C51 N11 C53 116.5(4) . . ?
C55 N12 Mn3 161.4(4) . . ?
O2W Mn1 O1W 177.36(15) . . ?
O2W Mn1 N5 90.45(19) . . ?
O1W Mn1 N5 91.89(18) . . ?
O2W Mn1 N6 88.74(18) . . ?
O1W Mn1 N6 88.91(17) . . ?
N5 Mn1 N6 179.19(18) . . ?
O2W Mn1 N3 90.38(13) . . ?
O1W Mn1 N3 90.83(12) . . ?
N5 Mn1 N3 90.36(15) . . ?
N6 Mn1 N3 89.74(14) . . ?
O2W Mn1 N1 90.81(13) . . ?
O1W Mn1 N1 88.03(12) . . ?
N5 Mn1 N1 88.40(15) . . ?
N6 Mn1 N1 91.52(14) . . ?
N3 Mn1 N1 178.29(12) . . ?
N9 Mn2 N9 180.0(2) . 2_656 ?
N9 Mn2 O3 91.48(16) . 2_656 ?
N9 Mn2 O3 88.52(16) 2_656 2_656 ?
N9 Mn2 O3 88.52(16) . . ?
N9 Mn2 O3 91.48(16) 2_656 . ?
O3 Mn2 O3 180.00(19) 2_656 . ?
N9 Mn2 N7 89.69(14) . . ?
N9 Mn2 N7 90.31(14) 2_656 . ?
O3 Mn2 N7 88.03(13) 2_656 . ?
O3 Mn2 N7 91.97(13) . . ?
N9 Mn2 N7 90.31(14) . 2_656 ?
N9 Mn2 N7 89.69(14) 2_656 2_656 ?
O3 Mn2 N7 91.97(13) 2_656 2_656 ?
O3 Mn2 N7 88.03(13) . 2_656 ?
N7 Mn2 N7 180.000(1) . 2_656 ?
N12 Mn3 N12 180.0(3) 2_647 . ?
N12 Mn3 O4 91.90(15) 2_647 2_647 ?
N12 Mn3 O4 88.10(15) . 2_647 ?
N12 Mn3 O4 88.10(15) 2_647 . ?
N12 Mn3 O4 91.90(15) . . ?
O4 Mn3 O4 180.0 2_647 . ?
N12 Mn3 N10 90.34(15) 2_647 2_647 ?
N12 Mn3 N10 89.66(15) . 2_647 ?
O4 Mn3 N10 90.24(13) 2_647 2_647 ?
O4 Mn3 N10 89.76(13) . 2_647 ?
N12 Mn3 N10 89.66(15) 2_647 . ?
N12 Mn3 N10 90.34(15) . . ?
O4 Mn3 N10 89.76(13) 2_647 . ?
O4 Mn3 N10 90.24(13) . . ?
N10 Mn3 N10 180.00(19) 2_647 . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C6 119.6(4) . . ?
C2 C3 C6 124.2(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 125.8(4) . . ?
C7 C6 H6 117.1 . . ?
C3 C6 H6 117.1 . . ?
C6 C7 C8 126.1(4) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C12 116.9(4) . . ?
C9 C8 C7 119.5(4) . . ?
C12 C8 C7 123.6(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 124.6(4) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N2 C11 C12 124.4(4) . . ?
N2 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C8 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
N3 C13 C14 124.2(4) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 116.8(4) . . ?
C14 C15 C18 119.7(4) . . ?
C16 C15 C18 123.5(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C16 123.8(4) . . ?
N3 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C19 C18 C15 126.6(4) . . ?
C19 C18 H18 116.7 . . ?
C15 C18 H18 116.7 . . ?
C18 C19 C20 126.3(4) . . ?
C18 C19 H19 116.8 . . ?
C20 C19 H19 116.8 . . ?
C24 C20 C21 117.1(4) . . ?
C24 C20 C19 119.9(4) . . ?
C21 C20 C19 123.0(4) . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N4 C22 C21 123.8(4) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C23 C24 125.0(4) . . ?
N4 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C23 C24 C20 118.7(4) . . ?
C23 C24 H24 120.7 . . ?
C20 C24 H24 120.7 . . ?
N5 C25 S1 178.6(5) . . ?
N6 C26 S2 179.1(4) . . ?
N7 C28 C29 123.9(4) . . ?
N7 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 116.3(4) . . ?
C29 C30 C33 119.8(4) . . ?
C31 C30 C33 123.9(4) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N7 C32 C31 124.1(4) . . ?
N7 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C34 C33 C30 126.6(5) . . ?
C34 C33 H33 116.7 . . ?
C30 C33 H33 116.7 . . ?
C33 C34 C35 126.6(5) . . ?
C33 C34 H34 116.7 . . ?
C35 C34 H34 116.7 . . ?
C40 C35 C36 116.2(4) . . ?
C40 C35 C34 120.6(4) . . ?
C36 C35 C34 123.2(5) . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N8 C37 C36 123.6(5) . . ?
N8 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
N8 C39 C40 124.1(5) . . ?
N8 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C35 120.1(5) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
N9 C41 S3 178.6(5) . . ?
N10 C42 C43 124.6(5) . . ?
N10 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 116.5(4) . . ?
C43 C44 C47 118.8(5) . . ?
C45 C44 C47 124.8(5) . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
N10 C46 C45 122.2(5) . . ?
N10 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C48 C47 C44 125.5(6) . . ?
C48 C47 H47 117.2 . . ?
C44 C47 H47 117.2 . . ?
C47 C48 C49 128.5(6) . . ?
C47 C48 H48 115.8 . . ?
C49 C48 H48 115.8 . . ?
C54 C49 C50 117.2(4) . . ?
C54 C49 C48 119.3(5) . . ?
C50 C49 C48 123.4(5) . . ?
C51 C50 C49 117.9(5) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
N11 C51 C50 124.1(5) . . ?
N11 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
N11 C53 C54 124.0(5) . . ?
N11 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C49 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
N12 C55 S4 179.7(5) . . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O4 C56 H56A 109.5 . . ?
O4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

# End of CIF ============================================================