# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_C24N16H83O5Mn4Sb3S12
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H83 Mn4 N16 O5 S12 Sb3'
_chemical_formula_weight         1645.79

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   15.529(2)
_cell_length_b                   7.9238(11)
_cell_length_c                   28.524(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.779(5)
_cell_angle_gamma                90.00
_cell_volume                     3046.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(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          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34546
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.60
_reflns_number_total             6925
_reflns_number_gt                5388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0524P)²+1.5000P] 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       ?
_refine_ls_number_reflns         6925
_refine_ls_number_parameters     273
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.079
_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
Sb2 Sb 0.5000 0.20512(4) 0.2500 0.02136(10) Uani 1 2 d S . .
Mn1 Mn 0.13812(5) 0.11575(8) 0.26394(3) 0.02491(15) Uani 1 1 d . . .
Mn2 Mn 0.23850(5) 0.30421(8) 0.02993(3) 0.02987(16) Uani 1 1 d . . .
S5 S 0.41314(9) 0.03516(15) 0.17432(5) 0.0389(3) Uani 1 1 d . . .
S6 S 0.39191(9) 0.37409(15) 0.26340(6) 0.0426(3) Uani 1 1 d . . .
O1 O 0.0740(3) 0.3054(7) -0.02901(18) 0.0824(15) Uani 1 1 d D . .
H3 H 0.0336 0.3887 -0.0512 0.099 Uiso 1 1 d RD . .
H4 H 0.0430 0.2774 -0.0080 0.099 Uiso 1 1 d RD . .
O2 O 0.2412(4) 0.0258(6) 0.04198(17) 0.0746(14) Uani 1 1 d D . .
H1 H 0.280(3) -0.001(8) 0.0751(10) 0.090 Uiso 1 1 d D . .
H2 H 0.185(2) -0.015(9) 0.035(2) 0.090 Uiso 1 1 d D . .
O3 O 0.5000 0.7068(7) 0.2500 0.0616(16) Uani 1 2 d SD . .
H5 H 0.540(4) 0.638(6) 0.247(3) 0.074 Uiso 1 1 d D . .
H6 H 0.5000 0.8144(15) 0.2500 0.074 Uiso 1 2 d SD . .
N8 N 0.2683(3) 0.2729(5) -0.04013(17) 0.0433(10) Uani 1 1 d . . .
H7 H 0.2515 0.1676 -0.0534 0.052 Uiso 1 1 calc . . .
H8 H 0.2299 0.3455 -0.0666 0.052 Uiso 1 1 calc . . .
N7 N 0.4110(3) 0.3241(5) 0.07017(16) 0.0410(10) Uani 1 1 d . . .
H9 H 0.4392 0.2653 0.1017 0.049 Uiso 1 1 calc . . .
N6 N 0.2078 0.3253 0.1008 0.040 Uani 1 1 d . . .
H10 H 0.1496 0.2746 0.0913 0.048 Uiso 1 1 calc . . .
H11 H 0.2555 0.2690 0.1293 0.048 Uiso 1 1 calc . . .
N5 N 0.2724(3) 0.5772(5) 0.05893(16) 0.0424(10) Uani 1 1 d . . .
H12 H 0.2611 0.6445 0.0306 0.051 Uiso 1 1 calc . . .
N4 N 0.2156 -0.1551 0.2750 0.024 Uani 1 1 d . . .
N3 N 0.1766 0.1119 0.1979 0.032 Uani 1 1 d . . .
H13 H 0.1285 0.1632 0.1683 0.038 Uiso 1 1 calc . . .
H14 H 0.2338 0.1678 0.2085 0.038 Uiso 1 1 calc . . .
N2 N 0.1139(3) 0.3960(4) 0.26139(14) 0.0284(8) Uani 1 1 d . . .
H15 H 0.0639 0.4184 0.2279 0.034 Uiso 1 1 calc . . .
H16 H 0.0902 0.4159 0.2839 0.034 Uiso 1 1 calc . . .
N1 N 0.2945(3) 0.1542(5) 0.33435(15) 0.0324(8) Uani 1 1 d . . .
H17 H 0.3243 0.2354 0.3254 0.039 Uiso 1 1 calc . . .
H18 H 0.2904 0.1912 0.3630 0.039 Uiso 1 1 calc . . .
C8 C 0.2025(5) 0.6244(8) 0.0780(3) 0.0625(17) Uani 1 1 d . . .
H19 H 0.1358 0.6318 0.0473 0.075 Uiso 1 1 calc . . .
H20 H 0.2203 0.7346 0.0950 0.075 Uiso 1 1 calc . . .
C12 C 0.4398(4) 0.5029(8) 0.0821(2) 0.0600(17) Uani 1 1 d . . .
H21 H 0.4331 0.5578 0.0501 0.072 Uiso 1 1 calc . . .
H22 H 0.5087 0.5106 0.1103 0.072 Uiso 1 1 calc . . .
C11 C 0.3755(5) 0.5902(7) 0.1000(2) 0.0587(16) Uani 1 1 d . . .
H23 H 0.3852 0.5395 0.1332 0.070 Uiso 1 1 calc . . .
H24 H 0.3942 0.7082 0.1070 0.070 Uiso 1 1 calc . . .
C10 C 0.3729(4) 0.3032(8) -0.0240(2) 0.0531(14) Uani 1 1 d . . .
H25 H 0.3832 0.4227 -0.0268 0.064 Uiso 1 1 calc . . .
H26 H 0.3893 0.2427 -0.0481 0.064 Uiso 1 1 calc . . .
C9 C 0.4393(4) 0.2448(8) 0.0332(2) 0.0524(14) Uani 1 1 d . . .
H27 H 0.4347 0.1231 0.0350 0.063 Uiso 1 1 calc . . .
H28 H 0.5076 0.2732 0.0444 0.063 Uiso 1 1 calc . . .
C7 C 0.2041(4) 0.4987(8) 0.1174(2) 0.0534(14) Uani 1 1 d . . .
H29 H 0.2615 0.5194 0.1526 0.064 Uiso 1 1 calc . . .
H30 H 0.1452 0.5128 0.1206 0.064 Uiso 1 1 calc . . .
C4 C 0.2566(3) -0.1562(6) 0.2378(2) 0.0350(10) Uani 1 1 d . . .
H31 H 0.2656 -0.2718 0.2299 0.042 Uiso 1 1 calc . . .
H32 H 0.3209 -0.1013 0.2551 0.042 Uiso 1 1 calc . . .
C6 C 0.2939(3) -0.1575(6) 0.33221(19) 0.0353(10) Uani 1 1 d . . .
H33 H 0.3369 -0.2535 0.3382 0.042 Uiso 1 1 calc . . .
H34 H 0.2633 -0.1728 0.3544 0.042 Uiso 1 1 calc . . .
C5 C 0.3569(4) 0.0028(6) 0.3503(2) 0.0401(11) Uani 1 1 d . . .
H35 H 0.3991 0.0013 0.3893 0.048 Uiso 1 1 calc . . .
H36 H 0.3993 0.0059 0.3343 0.048 Uiso 1 1 calc . . .
C3 C 0.1870(4) -0.0648(7) 0.18534(19) 0.0391(11) Uani 1 1 d . . .
H37 H 0.2137 -0.0686 0.1610 0.047 Uiso 1 1 calc . . .
H38 H 0.1226 -0.1194 0.1678 0.047 Uiso 1 1 calc . . .
C2 C 0.1887(4) 0.5269(6) 0.2732(2) 0.0436(13) Uani 1 1 d . . .
H39 H 0.2180 0.5093 0.2504 0.052 Uiso 1 1 calc . . .
H40 H 0.2410 0.5164 0.3105 0.052 Uiso 1 1 calc . . .
C1 C 0.1452(3) -0.2943(5) 0.26371(18) 0.0270(9) Uani 1 1 d . . .
H41 H 0.0928 -0.2857 0.2264 0.032 Uiso 1 1 calc . . .
H42 H 0.1150 -0.2792 0.2861 0.032 Uiso 1 1 calc . . .
Sb1 Sb 0.10653(2) 0.22242(4) 0.394782(11) 0.02757(9) Uani 1 1 d . . .
S1 S 0.05260(8) 0.03897(13) 0.31905(4) 0.0251(2) Uani 1 1 d . . .
S2 S 0.02334(10) 0.1465(2) 0.44029(5) 0.0445(3) Uani 1 1 d . . .
S3 S 0.27719(9) 0.19225(17) 0.44937(5) 0.0407(3) Uani 1 1 d . . .
S4 S 0.06708(11) 0.49690(16) 0.36357(5) 0.0466(3) 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
Sb2 S6 2.3224(12) 2_655 ?
Sb2 S6 2.3224(12) . ?
Sb2 S5 2.3239(12) . ?
Sb2 S5 2.3239(12) 2_655 ?
Mn1 N3 2.2416(7) . ?
Mn1 N2 2.247(3) . ?
Mn1 N1 2.276(4) . ?
Mn1 N4 2.4039(7) . ?
Mn1 S1 2.5845(12) . ?
Mn1 S1 2.7896(13) 2 ?
Mn2 O2 2.230(4) . ?
Mn2 O1 2.255(4) . ?
Mn2 N8 2.278(4) . ?
Mn2 N5 2.282(4) . ?
Mn2 N6 2.3012(7) . ?
Mn2 N7 2.338(4) . ?
O1 H3 0.9142 . ?
O1 H4 0.9621 . ?
O2 H1 0.858(10) . ?
O2 H2 0.855(10) . ?
O3 H5 0.860(10) . ?
O3 H6 0.852(10) . ?
N8 C10 1.471(7) . ?
N8 H7 0.9000 . ?
N8 H8 0.9000 . ?
N7 C9 1.469(7) . ?
N7 C12 1.473(7) . ?
N7 H9 0.9100 . ?
N6 C7 1.463(6) . ?
N6 H10 0.9000 . ?
N6 H11 0.9000 . ?
N5 C11 1.443(7) . ?
N5 C8 1.484(7) . ?
N5 H12 0.9100 . ?
N4 C1 1.472(4) . ?
N4 C6 1.473(5) . ?
N4 C4 1.482(5) . ?
N3 C3 1.474(5) . ?
N3 H13 0.9000 . ?
N3 H14 0.9000 . ?
N2 C2 1.466(6) . ?
N2 H15 0.9000 . ?
N2 H16 0.9000 . ?
N1 C5 1.466(6) . ?
N1 H17 0.9000 . ?
N1 H18 0.9000 . ?
C8 C7 1.492(8) . ?
C8 H19 0.9700 . ?
C8 H20 0.9700 . ?
C12 C11 1.497(8) . ?
C12 H21 0.9700 . ?
C12 H22 0.9700 . ?
C11 H23 0.9700 . ?
C11 H24 0.9700 . ?
C10 C9 1.507(8) . ?
C10 H25 0.9700 . ?
C10 H26 0.9700 . ?
C9 H27 0.9700 . ?
C9 H28 0.9700 . ?
C7 H29 0.9700 . ?
C7 H30 0.9700 . ?
C4 C3 1.526(7) . ?
C4 H31 0.9700 . ?
C4 H32 0.9700 . ?
C6 C5 1.528(7) . ?
C6 H33 0.9700 . ?
C6 H34 0.9700 . ?
C5 H35 0.9700 . ?
C5 H36 0.9700 . ?
C3 H37 0.9700 . ?
C3 H38 0.9700 . ?
C2 C1 1.535(6) 1_565 ?
C2 H39 0.9700 . ?
C2 H40 0.9700 . ?
C1 C2 1.535(6) 1_545 ?
C1 H41 0.9700 . ?
C1 H42 0.9700 . ?
Sb1 S4 2.3144(13) . ?
Sb1 S2 2.3198(13) . ?
Sb1 S3 2.3252(13) . ?
Sb1 S1 2.3840(10) . ?
S1 Mn1 2.7895(13) 2 ?

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
S6 Sb2 S6 109.59(6) 2_655 . ?
S6 Sb2 S5 108.35(5) 2_655 . ?
S6 Sb2 S5 110.70(5) . . ?
S6 Sb2 S5 110.70(5) 2_655 2_655 ?
S6 Sb2 S5 108.34(5) . 2_655 ?
S5 Sb2 S5 109.17(6) . 2_655 ?
N3 Mn1 N2 95.52(10) . . ?
N3 Mn1 N1 97.51(10) . . ?
N2 Mn1 N1 89.09(13) . . ?
N3 Mn1 N4 76.875(19) . . ?
N2 Mn1 N4 162.04(9) . . ?
N1 Mn1 N4 76.02(10) . . ?
N3 Mn1 S1 160.05(4) . . ?
N2 Mn1 S1 97.13(10) . . ?
N1 Mn1 S1 98.04(10) . . ?
N4 Mn1 S1 94.89(3) . . ?
N3 Mn1 S1 84.13(3) . 2 ?
N2 Mn1 S1 95.63(9) . 2 ?
N1 Mn1 S1 174.84(10) . 2 ?
N4 Mn1 S1 99.67(3) . 2 ?
S1 Mn1 S1 79.34(4) . 2 ?
O2 Mn2 O1 92.66(19) . . ?
O2 Mn2 N8 91.79(17) . . ?
O1 Mn2 N8 89.72(17) . . ?
O2 Mn2 N5 153.97(16) . . ?
O1 Mn2 N5 103.78(18) . . ?
N8 Mn2 N5 108.09(15) . . ?
O2 Mn2 N6 86.13(13) . . ?
O1 Mn2 N6 90.14(13) . . ?
N8 Mn2 N6 177.90(12) . . ?
N5 Mn2 N6 73.97(10) . . ?
O2 Mn2 N7 93.56(17) . . ?
O1 Mn2 N7 164.43(16) . . ?
N8 Mn2 N7 75.84(15) . . ?
N5 Mn2 N7 75.90(16) . . ?
N6 Mn2 N7 104.51(11) . . ?
Mn2 O1 H3 130.8 . . ?
Mn2 O1 H4 105.5 . . ?
H3 O1 H4 102.3 . . ?
Mn2 O2 H1 111(5) . . ?
Mn2 O2 H2 113(5) . . ?
H1 O2 H2 104(2) . . ?
H5 O3 H6 129(4) . . ?
C10 N8 Mn2 112.4(3) . . ?
C10 N8 H7 109.1 . . ?
Mn2 N8 H7 109.1 . . ?
C10 N8 H8 109.1 . . ?
Mn2 N8 H8 109.1 . . ?
H7 N8 H8 107.8 . . ?
C9 N7 C12 114.4(4) . . ?
C9 N7 Mn2 107.3(3) . . ?
C12 N7 Mn2 108.7(3) . . ?
C9 N7 H9 108.8 . . ?
C12 N7 H9 108.8 . . ?
Mn2 N7 H9 108.8 . . ?
C7 N6 Mn2 114.2(2) . . ?
C7 N6 H10 108.7 . . ?
Mn2 N6 H10 108.7 . . ?
C7 N6 H11 108.7 . . ?
Mn2 N6 H11 108.7 . . ?
H10 N6 H11 107.6 . . ?
C11 N5 C8 113.8(4) . . ?
C11 N5 Mn2 109.0(3) . . ?
C8 N5 Mn2 107.0(3) . . ?
C11 N5 H12 109.0 . . ?
C8 N5 H12 109.0 . . ?
Mn2 N5 H12 109.0 . . ?
C1 N4 C6 110.3(3) . . ?
C1 N4 C4 112.1(2) . . ?
C6 N4 C4 112.4(3) . . ?
C1 N4 Mn1 111.77(16) . . ?
C6 N4 Mn1 103.91(19) . . ?
C4 N4 Mn1 106.03(18) . . ?
C3 N3 Mn1 108.90(18) . . ?
C3 N3 H13 109.9 . . ?
Mn1 N3 H13 109.9 . . ?
C3 N3 H14 109.9 . . ?
Mn1 N3 H14 109.9 . . ?
H13 N3 H14 108.3 . . ?
C2 N2 Mn1 126.2(3) . . ?
C2 N2 H15 105.8 . . ?
Mn1 N2 H15 105.8 . . ?
C2 N2 H16 105.8 . . ?
Mn1 N2 H16 105.8 . . ?
H15 N2 H16 106.2 . . ?
C5 N1 Mn1 114.6(3) . . ?
C5 N1 H17 108.6 . . ?
Mn1 N1 H17 108.6 . . ?
C5 N1 H18 108.6 . . ?
Mn1 N1 H18 108.6 . . ?
H17 N1 H18 107.6 . . ?
N5 C8 C7 111.4(5) . . ?
N5 C8 H19 109.3 . . ?
C7 C8 H19 109.3 . . ?
N5 C8 H20 109.3 . . ?
C7 C8 H20 109.3 . . ?
H19 C8 H20 108.0 . . ?
N7 C12 C11 110.3(4) . . ?
N7 C12 H21 109.6 . . ?
C11 C12 H21 109.6 . . ?
N7 C12 H22 109.6 . . ?
C11 C12 H22 109.6 . . ?
H21 C12 H22 108.1 . . ?
N5 C11 C12 110.4(4) . . ?
N5 C11 H23 109.6 . . ?
C12 C11 H23 109.6 . . ?
N5 C11 H24 109.6 . . ?
C12 C11 H24 109.6 . . ?
H23 C11 H24 108.1 . . ?
N8 C10 C9 110.1(5) . . ?
N8 C10 H25 109.6 . . ?
C9 C10 H25 109.6 . . ?
N8 C10 H26 109.6 . . ?
C9 C10 H26 109.6 . . ?
H25 C10 H26 108.2 . . ?
N7 C9 C10 111.0(4) . . ?
N7 C9 H27 109.4 . . ?
C10 C9 H27 109.4 . . ?
N7 C9 H28 109.4 . . ?
C10 C9 H28 109.4 . . ?
H27 C9 H28 108.0 . . ?
N6 C7 C8 111.9(4) . . ?
N6 C7 H29 109.2 . . ?
C8 C7 H29 109.2 . . ?
N6 C7 H30 109.2 . . ?
C8 C7 H30 109.2 . . ?
H29 C7 H30 107.9 . . ?
N4 C4 C3 110.7(3) . . ?
N4 C4 H31 109.5 . . ?
C3 C4 H31 109.5 . . ?
N4 C4 H32 109.5 . . ?
C3 C4 H32 109.5 . . ?
H31 C4 H32 108.1 . . ?
N4 C6 C5 113.6(4) . . ?
N4 C6 H33 108.8 . . ?
C5 C6 H33 108.8 . . ?
N4 C6 H34 108.8 . . ?
C5 C6 H34 108.8 . . ?
H33 C6 H34 107.7 . . ?
N1 C5 C6 111.2(4) . . ?
N1 C5 H35 109.4 . . ?
C6 C5 H35 109.4 . . ?
N1 C5 H36 109.4 . . ?
C6 C5 H36 109.4 . . ?
H35 C5 H36 108.0 . . ?
N3 C3 C4 108.8(3) . . ?
N3 C3 H37 109.9 . . ?
C4 C3 H37 109.9 . . ?
N3 C3 H38 109.9 . . ?
C4 C3 H38 109.9 . . ?
H37 C3 H38 108.3 . . ?
N2 C2 C1 112.5(4) . 1_565 ?
N2 C2 H39 109.1 . . ?
C1 C2 H39 109.1 1_565 . ?
N2 C2 H40 109.1 . . ?
C1 C2 H40 109.1 1_565 . ?
H39 C2 H40 107.8 . . ?
N4 C1 C2 116.0(3) . 1_545 ?
N4 C1 H41 108.3 . . ?
C2 C1 H41 108.3 1_545 . ?
N4 C1 H42 108.3 . . ?
C2 C1 H42 108.3 1_545 . ?
H41 C1 H42 107.4 . . ?
S4 Sb1 S2 110.15(5) . . ?
S4 Sb1 S3 110.49(5) . . ?
S2 Sb1 S3 111.40(5) . . ?
S4 Sb1 S1 108.52(4) . . ?
S2 Sb1 S1 107.83(5) . . ?
S3 Sb1 S1 108.34(4) . . ?
Sb1 S1 Mn1 110.63(4) . . ?
Sb1 S1 Mn1 112.52(4) . 2 ?
Mn1 S1 Mn1 94.72(4) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn2 N8 C10 -100.5(4) . . . . ?
O1 Mn2 N8 C10 166.8(4) . . . . ?
N5 Mn2 N8 C10 62.4(4) . . . . ?
N6 Mn2 N8 C10 -107(3) . . . . ?
N7 Mn2 N8 C10 -7.3(3) . . . . ?
O2 Mn2 N7 C9 70.4(3) . . . . ?
O1 Mn2 N7 C9 -43.0(8) . . . . ?
N8 Mn2 N7 C9 -20.6(3) . . . . ?
N5 Mn2 N7 C9 -133.8(4) . . . . ?
N6 Mn2 N7 C9 157.3(3) . . . . ?
O2 Mn2 N7 C12 -165.5(4) . . . . ?
O1 Mn2 N7 C12 81.2(7) . . . . ?
N8 Mn2 N7 C12 103.6(4) . . . . ?
N5 Mn2 N7 C12 -9.6(3) . . . . ?
N6 Mn2 N7 C12 -78.6(3) . . . . ?
O2 Mn2 N6 C7 175.8(3) . . . . ?
O1 Mn2 N6 C7 -91.5(3) . . . . ?
N8 Mn2 N6 C7 -178(74) . . . . ?
N5 Mn2 N6 C7 12.8(3) . . . . ?
N7 Mn2 N6 C7 83.2(3) . . . . ?
O2 Mn2 N5 C11 48.6(6) . . . . ?
O1 Mn2 N5 C11 176.2(3) . . . . ?
N8 Mn2 N5 C11 -89.5(4) . . . . ?
N6 Mn2 N5 C11 90.1(3) . . . . ?
N7 Mn2 N5 C11 -19.8(3) . . . . ?
O2 Mn2 N5 C8 -74.9(6) . . . . ?
O1 Mn2 N5 C8 52.8(4) . . . . ?
N8 Mn2 N5 C8 147.1(3) . . . . ?
N6 Mn2 N5 C8 -33.3(3) . . . . ?
N7 Mn2 N5 C8 -143.3(4) . . . . ?
N3 Mn1 N4 C1 -114.14(19) . . . . ?
N2 Mn1 N4 C1 179.4(4) . . . . ?
N1 Mn1 N4 C1 144.5(2) . . . . ?
S1 Mn1 N4 C1 47.44(19) . . . . ?
S1 Mn1 N4 C1 -32.56(19) 2 . . . ?
N3 Mn1 N4 C6 126.9(2) . . . . ?
N2 Mn1 N4 C6 60.4(4) . . . . ?
N1 Mn1 N4 C6 25.6(2) . . . . ?
S1 Mn1 N4 C6 -71.5(2) . . . . ?
S1 Mn1 N4 C6 -151.5(2) 2 . . . ?
N3 Mn1 N4 C4 8.2(2) . . . . ?
N2 Mn1 N4 C4 -58.2(4) . . . . ?
N1 Mn1 N4 C4 -93.1(2) . . . . ?
S1 Mn1 N4 C4 169.8(2) . . . . ?
S1 Mn1 N4 C4 89.8(2) 2 . . . ?
N2 Mn1 N3 C3 -174.0(2) . . . . ?
N1 Mn1 N3 C3 96.2(2) . . . . ?
N4 Mn1 N3 C3 22.5(2) . . . . ?
S1 Mn1 N3 C3 -44.8(2) . . . . ?
S1 Mn1 N3 C3 -78.8(2) 2 . . . ?
N3 Mn1 N2 C2 -62.9(4) . . . . ?
N1 Mn1 N2 C2 34.6(4) . . . . ?
N4 Mn1 N2 C2 0.9(6) . . . . ?
S1 Mn1 N2 C2 132.6(4) . . . . ?
S1 Mn1 N2 C2 -147.5(4) 2 . . . ?
N3 Mn1 N1 C5 -76.1(3) . . . . ?
N2 Mn1 N1 C5 -171.6(3) . . . . ?
N4 Mn1 N1 C5 -1.7(3) . . . . ?
S1 Mn1 N1 C5 91.3(3) . . . . ?
S1 Mn1 N1 C5 32.1(13) 2 . . . ?
C11 N5 C8 C7 -68.8(6) . . . . ?
Mn2 N5 C8 C7 51.6(6) . . . . ?
C9 N7 C12 C11 157.0(5) . . . . ?
Mn2 N7 C12 C11 37.2(5) . . . . ?
C8 N5 C11 C12 166.5(5) . . . . ?
Mn2 N5 C11 C12 47.2(5) . . . . ?
N7 C12 C11 N5 -58.1(6) . . . . ?
Mn2 N8 C10 C9 33.9(5) . . . . ?
C12 N7 C9 C10 -74.5(6) . . . . ?
Mn2 N7 C9 C10 46.1(5) . . . . ?
N8 C10 C9 N7 -54.8(6) . . . . ?
Mn2 N6 C7 C8 10.6(5) . . . . ?
N5 C8 C7 N6 -41.7(7) . . . . ?
C1 N4 C4 C3 84.8(4) . . . . ?
C6 N4 C4 C3 -150.3(3) . . . . ?
Mn1 N4 C4 C3 -37.4(4) . . . . ?
C1 N4 C6 C5 -167.6(3) . . . . ?
C4 N4 C6 C5 66.6(4) . . . . ?
Mn1 N4 C6 C5 -47.6(4) . . . . ?
Mn1 N1 C5 C6 -22.5(5) . . . . ?
N4 C6 C5 N1 49.6(5) . . . . ?
Mn1 N3 C3 C4 -50.6(3) . . . . ?
N4 C4 C3 N3 60.9(4) . . . . ?
Mn1 N2 C2 C1 176.0(3) . . . 1_565 ?
C6 N4 C1 C2 -61.1(4) . . . 1_545 ?
C4 N4 C1 C2 65.0(4) . . . 1_545 ?
Mn1 N4 C1 C2 -176.2(3) . . . 1_545 ?
S4 Sb1 S1 Mn1 59.58(6) . . . . ?
S2 Sb1 S1 Mn1 178.88(5) . . . . ?
S3 Sb1 S1 Mn1 -60.42(6) . . . . ?
S4 Sb1 S1 Mn1 -44.97(6) . . . 2 ?
S2 Sb1 S1 Mn1 74.33(5) . . . 2 ?
S3 Sb1 S1 Mn1 -164.97(5) . . . 2 ?
N3 Mn1 S1 Sb1 -175.48(8) . . . . ?
N2 Mn1 S1 Sb1 -46.51(10) . . . . ?
N1 Mn1 S1 Sb1 43.58(11) . . . . ?
N4 Mn1 S1 Sb1 120.12(4) . . . . ?
S1 Mn1 S1 Sb1 -140.93(4) 2 . . . ?
N3 Mn1 S1 Mn1 -59.27(12) . . . 2 ?
N2 Mn1 S1 Mn1 69.70(9) . . . 2 ?
N1 Mn1 S1 Mn1 159.79(10) . . . 2 ?
N4 Mn1 S1 Mn1 -123.67(3) . . . 2 ?
S1 Mn1 S1 Mn1 -24.72(5) 2 . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H3 S4 0.91 2.87 3.395(5) 117.6 4_565
O1 H4 S2 0.96 2.80 3.752(5) 169.6 2
O2 H1 S5 0.858(10) 2.56(2) 3.373(4) 159(6) .
O2 H2 S2 0.855(10) 2.83(5) 3.460(5) 132(5) 4
O3 H5 S6 0.860(10) 2.43(2) 3.248(4) 159(6) 2_655
O3 H6 S5 0.852(10) 2.578(8) 3.218(4) 132.73(19) 2_665
O3 H6 S5 0.852(10) 2.578(8) 3.218(4) 132.73(19) 1_565
N8 H7 S3 0.90 2.87 3.706(5) 154.3 4
N8 H8 S4 0.90 2.63 3.480(4) 157.9 4_565
N7 H9 S5 0.91 2.93 3.738(4) 148.1 .
N6 H10 S2 0.90 2.58 3.4769(13) 176.0 2
N6 H11 S5 0.90 2.82 3.6344(13) 151.2 .
N5 H12 S3 0.91 2.77 3.653(4) 163.5 4_565
N3 H13 S2 0.90 2.81 3.6185(13) 149.7 2
N3 H14 S6 0.90 2.71 3.5750(13) 162.2 .
N2 H15 S4 0.90 2.46 3.361(4) 176.2 2
N2 H16 S4 0.90 2.55 3.431(4) 165.7 .
N1 H17 S6 0.90 2.70 3.530(4) 153.9 .
N1 H18 S3 0.90 2.57 3.435(4) 161.2 .

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.173
_database_code_depnum_ccdc_archive 'CCDC 961614'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C8N6H32OMnSb8S15
#================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H32 Mn N6 O S15 Sb8'
_chemical_formula_weight         1738.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 '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

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

_cell_length_a                   12.790(3)
_cell_length_b                   12.867(3)
_cell_length_c                   13.616(3)
_cell_angle_alpha                112.894(2)
_cell_angle_beta                 91.768(3)
_cell_angle_gamma                92.612(3)
_cell_volume                     2059.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            wine
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0823
_exptl_absorpt_correction_T_max  0.1893
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24618
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.81
_reflns_number_total             9417
_reflns_number_gt                7817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0138P)²+42.8104P] 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       ?
_refine_ls_number_reflns         9417
_refine_ls_number_parameters     358
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.009
_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 0.30643(10) 0.63572(12) 0.66394(11) 0.0251(3) Uani 1 1 d . . .
Sb1 Sb 0.44406(5) 0.86075(5) 0.58263(5) 0.03112(15) Uani 1 1 d . . .
Sb2 Sb 0.59534(4) 0.62179(4) 0.59299(4) 0.02003(12) Uani 1 1 d . . .
Sb3 Sb 0.54009(5) 0.64141(5) 0.30908(4) 0.02297(12) Uani 1 1 d . . .
Sb4 Sb 0.58171(5) 0.64024(5) 0.02172(4) 0.02335(13) Uani 1 1 d . . .
Sb5 Sb 0.40794(5) 0.87499(5) 0.16893(4) 0.02365(13) Uani 1 1 d . . .
Sb6 Sb 0.45262(4) 0.85729(5) 0.87762(4) 0.02178(12) Uani 1 1 d . . .
Sb7 Sb 0.26013(5) 0.77571(5) 0.34945(5) 0.02637(13) Uani 1 1 d . . .
Sb8 Sb 0.72622(4) 0.51851(5) 0.77734(4) 0.02236(12) Uani 1 1 d . . .
S1 S 0.86937(19) 0.38957(19) 0.7345(2) 0.0330(5) Uani 1 1 d . . .
S2 S 0.5551(2) 0.84476(19) 0.40714(18) 0.0300(5) Uani 1 1 d . . .
S3 S 0.21339(18) 0.8763(2) 0.23531(18) 0.0284(5) Uani 1 1 d . . .
S4 S 0.1772(3) 0.8762(2) 0.50829(19) 0.0440(7) Uani 1 1 d . . .
S5 S 0.7915(2) 0.6354(2) 0.95494(18) 0.0336(5) Uani 1 1 d . . .
S6 S 0.78207(17) 0.6317(2) 0.67686(18) 0.0265(4) Uani 1 1 d . . .
S7 S 0.31576(18) 0.85908(18) 0.74834(17) 0.0254(4) Uani 1 1 d . . .
S8 S 0.31283(17) 0.87140(19) 0.00702(17) 0.0258(4) Uani 1 1 d . . .
S9 S 0.68005(16) 0.59309(17) 0.42006(16) 0.0214(4) Uani 1 1 d . . .
S10 S 0.59509(17) 0.84042(17) 0.06441(17) 0.0237(4) Uani 1 1 d . . .
S11 S 0.67772(17) 0.63790(19) 0.18226(17) 0.0262(4) Uani 1 1 d . . .
S12 S 0.60744(17) 0.82996(17) 0.67391(17) 0.0226(4) Uani 1 1 d . . .
S13 S 0.40455(17) 0.67236(18) 0.12369(18) 0.0253(4) Uani 1 1 d . . .
S14 S 0.45841(18) 0.65486(18) 0.79865(17) 0.0262(4) Uani 1 1 d . . .
S15 S 0.40170(16) 0.65881(17) 0.50276(16) 0.0211(4) Uani 1 1 d . . .
N6 N 0.1600(6) 0.6218(7) 0.5617(6) 0.0337(18) Uani 1 1 d . . .
H66A H 0.1584 0.6830 0.5452 0.040 Uiso 1 1 calc . . .
H66B H 0.1612 0.5604 0.5004 0.040 Uiso 1 1 calc . . .
N5 N 0.7690(7) 0.9089(7) 0.2656(7) 0.038(2) Uani 1 1 d . . .
H55A H 0.7382 0.9564 0.2426 0.057 Uiso 1 1 calc . . .
H55B H 0.7762 0.9395 0.3366 0.057 Uiso 1 1 calc . . .
H55C H 0.7297 0.8443 0.2447 0.057 Uiso 1 1 calc . . .
N4 N 0.1700(6) 0.6491(8) 0.7785(7) 0.0364(19) Uani 1 1 d . . .
H44 H 0.1891 0.7112 0.8385 0.044 Uiso 1 1 calc . . .
N3 N 0.9338(6) 0.8475(7) 0.3731(6) 0.0361(19) Uani 1 1 d . . .
H33A H 0.9986 0.8794 0.3973 0.043 Uiso 1 1 calc R . .
H33B H 0.8886 0.9024 0.3978 0.043 Uiso 1 1 calc R . .
N2 N 0.7954(7) 0.8931(8) 0.5411(7) 0.039(2) Uani 1 1 d . . .
H22A H 0.7797 0.9263 0.6092 0.059 Uiso 1 1 calc . . .
H22B H 0.7403 0.8500 0.5031 0.059 Uiso 1 1 calc . . .
H22C H 0.8122 0.9457 0.5160 0.059 Uiso 1 1 calc . . .
N1 N 0.1772(11) 0.6155(11) 1.0090(10) 0.085(4) Uani 1 1 d . . .
H11A H 0.1446 0.6333 1.0697 0.128 Uiso 1 1 calc . . .
H11B H 0.2200 0.6737 1.0128 0.128 Uiso 1 1 calc . . .
H11C H 0.2143 0.5556 0.9987 0.128 Uiso 1 1 calc . . .
C6 C 0.9290(8) 0.8058(10) 0.2558(9) 0.045(3) Uani 1 1 d . . .
H6A H 0.8926 0.7315 0.2255 0.054 Uiso 1 1 calc . . .
H6B H 0.9994 0.7994 0.2304 0.054 Uiso 1 1 calc . . .
C7 C 0.9106(9) 0.7651(9) 0.4193(9) 0.044(3) Uani 1 1 d . . .
H7A H 0.9708 0.7205 0.4149 0.053 Uiso 1 1 calc . . .
H7B H 0.8519 0.7143 0.3793 0.053 Uiso 1 1 calc . . .
C4 C 0.0655(8) 0.6130(12) 0.6166(10) 0.055(3) Uani 1 1 d . . .
H4A H 0.0493 0.5344 0.6042 0.066 Uiso 1 1 calc . . .
H4B H 0.0071 0.6390 0.5871 0.066 Uiso 1 1 calc . . .
C8 C 0.8847(9) 0.8226(10) 0.5332(9) 0.047(3) Uani 1 1 d . . .
H8A H 0.8673 0.7665 0.5623 0.056 Uiso 1 1 calc . . .
H8B H 0.9450 0.8694 0.5744 0.056 Uiso 1 1 calc . . .
C5 C 0.8721(10) 0.8866(10) 0.2214(9) 0.049(3) Uani 1 1 d . . .
H5A H 0.9141 0.9574 0.2437 0.059 Uiso 1 1 calc . . .
H5B H 0.8638 0.8556 0.1441 0.059 Uiso 1 1 calc . . .
C3 C 0.0784(9) 0.6805(13) 0.7327(10) 0.058(3) Uani 1 1 d . . .
H3A H 0.0861 0.7602 0.7456 0.069 Uiso 1 1 calc . . .
H3B H 0.0163 0.6682 0.7669 0.069 Uiso 1 1 calc . . .
C2 C 0.1506(15) 0.5614(15) 0.8154(15) 0.095(6) Uani 1 1 d . . .
H2A H 0.2167 0.5287 0.8189 0.114 Uiso 1 1 calc . . .
H2B H 0.1053 0.5030 0.7617 0.114 Uiso 1 1 calc . . .
C1 C 0.1016(9) 0.5898(14) 0.9222(9) 0.060(4) Uani 1 1 d . . .
H1A H 0.0592 0.6541 0.9359 0.072 Uiso 1 1 calc . . .
H1B H 0.0555 0.5262 0.9185 0.072 Uiso 1 1 calc . . .
O1W O 0.2355(7) 0.1317(8) 0.1028(7) 0.056(2) Uani 1 1 d D . .
H1WA H 0.173(4) 0.109(11) 0.075(9) 0.084 Uiso 1 1 d D . .
H1WB H 0.225(9) 0.178(10) 0.166(4) 0.084 Uiso 1 1 d 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 N6 2.257(8) . ?
Mn1 N4 2.344(8) . ?
Mn1 S14 2.567(3) . ?
Mn1 S7 2.643(3) . ?
Mn1 S15 2.651(2) . ?
Mn1 S9 2.728(3) 2_666 ?
Sb1 S15 2.422(2) . ?
Sb1 S12 2.523(2) . ?
Sb1 S2 2.761(2) . ?
Sb1 S7 2.837(2) . ?
Sb2 S12 2.463(2) . ?
Sb2 S9 2.524(2) . ?
Sb2 S6 2.591(2) . ?
Sb2 S15 2.871(2) . ?
Sb3 S2 2.426(2) . ?
Sb3 S11 2.493(2) . ?
Sb3 S9 2.557(2) . ?
Sb4 S10 2.406(2) . ?
Sb4 S11 2.485(2) . ?
Sb4 S13 2.658(2) . ?
Sb4 S5 2.856(3) 1_554 ?
Sb5 S13 2.433(2) . ?
Sb5 S8 2.468(2) . ?
Sb5 S3 2.672(2) . ?
Sb5 S10 2.787(2) . ?
Sb6 S14 2.406(2) . ?
Sb6 S7 2.451(2) . ?
Sb6 S8 2.512(2) 1_556 ?
Sb7 S4 2.359(3) . ?
Sb7 S3 2.455(2) . ?
Sb7 S1 2.499(3) 2_666 ?
Sb8 S5 2.396(2) . ?
Sb8 S6 2.454(2) . ?
Sb8 S1 2.457(2) . ?
S1 Sb7 2.499(3) 2_666 ?
S5 Sb4 2.856(3) 1_556 ?
S8 Sb6 2.512(2) 1_554 ?
S9 Mn1 2.728(3) 2_666 ?
N6 C4 1.463(13) . ?
N6 H66A 0.9000 . ?
N6 H66B 0.9000 . ?
N5 C5 1.461(15) . ?
N5 H55A 0.8900 . ?
N5 H55B 0.8900 . ?
N5 H55C 0.8900 . ?
N4 C2 1.417(16) . ?
N4 C3 1.456(14) . ?
N4 H44 0.9100 . ?
N3 C7 1.453(13) . ?
N3 C6 1.472(13) . ?
N3 H33A 0.9000 . ?
N3 H33B 0.9000 . ?
N2 C8 1.471(14) . ?
N2 H22A 0.8900 . ?
N2 H22B 0.8900 . ?
N2 H22C 0.8900 . ?
N1 C1 1.428(15) . ?
N1 H11A 0.8900 . ?
N1 H11B 0.8900 . ?
N1 H11C 0.8900 . ?
C6 C5 1.503(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C3 1.477(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.518(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O1W H1WA 0.857(10) . ?
O1W H1WB 0.852(10) . ?

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
N6 Mn1 N4 76.0(3) . . ?
N6 Mn1 S14 173.1(2) . . ?
N4 Mn1 S14 97.2(2) . . ?
N6 Mn1 S7 93.7(2) . . ?
N4 Mn1 S7 85.0(2) . . ?
S14 Mn1 S7 85.31(8) . . ?
N6 Mn1 S15 83.4(2) . . ?
N4 Mn1 S15 156.4(2) . . ?
S14 Mn1 S15 103.28(8) . . ?
S7 Mn1 S15 85.07(8) . . ?
N6 Mn1 S9 91.7(2) . 2_666 ?
N4 Mn1 S9 99.3(2) . 2_666 ?
S14 Mn1 S9 89.66(8) . 2_666 ?
S7 Mn1 S9 173.77(9) . 2_666 ?
S15 Mn1 S9 92.53(7) . 2_666 ?
S15 Sb1 S12 90.35(7) . . ?
S15 Sb1 S2 89.72(7) . . ?
S12 Sb1 S2 90.38(8) . . ?
S15 Sb1 S7 85.40(7) . . ?
S12 Sb1 S7 92.95(7) . . ?
S2 Sb1 S7 174.11(7) . . ?
S12 Sb2 S9 98.87(7) . . ?
S12 Sb2 S6 86.89(7) . . ?
S9 Sb2 S6 87.35(7) . . ?
S12 Sb2 S15 81.84(6) . . ?
S9 Sb2 S15 89.29(7) . . ?
S6 Sb2 S15 167.60(7) . . ?
S2 Sb3 S11 95.47(8) . . ?
S2 Sb3 S9 97.15(8) . . ?
S11 Sb3 S9 87.79(7) . . ?
S10 Sb4 S11 99.21(8) . . ?
S10 Sb4 S13 87.36(7) . . ?
S11 Sb4 S13 90.18(7) . . ?
S10 Sb4 S5 87.18(7) . 1_554 ?
S11 Sb4 S5 80.16(7) . 1_554 ?
S13 Sb4 S5 168.00(7) . 1_554 ?
S13 Sb5 S8 98.49(8) . . ?
S13 Sb5 S3 89.24(7) . . ?
S8 Sb5 S3 81.94(7) . . ?
S13 Sb5 S10 83.99(7) . . ?
S8 Sb5 S10 90.59(7) . . ?
S3 Sb5 S10 169.10(7) . . ?
S14 Sb6 S7 93.24(7) . . ?
S14 Sb6 S8 98.71(8) . 1_556 ?
S7 Sb6 S8 88.56(8) . 1_556 ?
S4 Sb7 S3 102.71(9) . . ?
S4 Sb7 S1 100.10(9) . 2_666 ?
S3 Sb7 S1 97.08(9) . 2_666 ?
S5 Sb8 S6 101.90(9) . . ?
S5 Sb8 S1 96.42(9) . . ?
S6 Sb8 S1 98.02(8) . . ?
Sb8 S1 Sb7 90.27(8) . 2_666 ?
Sb3 S2 Sb1 99.71(8) . . ?
Sb7 S3 Sb5 92.58(8) . . ?
Sb8 S5 Sb4 88.47(8) . 1_556 ?
Sb8 S6 Sb2 93.03(8) . . ?
Sb6 S7 Mn1 89.20(7) . . ?
Sb6 S7 Sb1 99.12(8) . . ?
Mn1 S7 Sb1 89.33(7) . . ?
Sb5 S8 Sb6 104.76(8) . 1_554 ?
Sb2 S9 Sb3 104.36(8) . . ?
Sb2 S9 Mn1 100.93(7) . 2_666 ?
Sb3 S9 Mn1 108.08(8) . 2_666 ?
Sb4 S10 Sb5 92.99(7) . . ?
Sb4 S11 Sb3 105.37(9) . . ?
Sb2 S12 Sb1 97.61(7) . . ?
Sb5 S13 Sb4 95.65(7) . . ?
Sb6 S14 Mn1 92.02(8) . . ?
Sb1 S15 Mn1 98.80(8) . . ?
Sb1 S15 Sb2 89.88(7) . . ?
Mn1 S15 Sb2 88.09(7) . . ?
C4 N6 Mn1 111.4(6) . . ?
C4 N6 H66A 109.3 . . ?
Mn1 N6 H66A 109.3 . . ?
C4 N6 H66B 109.3 . . ?
Mn1 N6 H66B 109.3 . . ?
H66A N6 H66B 108.0 . . ?
C5 N5 H55A 109.5 . . ?
C5 N5 H55B 109.5 . . ?
H55A N5 H55B 109.5 . . ?
C5 N5 H55C 109.5 . . ?
H55A N5 H55C 109.5 . . ?
H55B N5 H55C 109.5 . . ?
C2 N4 C3 115.0(12) . . ?
C2 N4 Mn1 119.3(8) . . ?
C3 N4 Mn1 107.0(6) . . ?
C2 N4 H44 104.7 . . ?
C3 N4 H44 104.7 . . ?
Mn1 N4 H44 104.7 . . ?
C7 N3 C6 116.9(9) . . ?
C7 N3 H33A 108.1 . . ?
C6 N3 H33A 108.1 . . ?
C7 N3 H33B 108.1 . . ?
C6 N3 H33B 108.1 . . ?
H33A N3 H33B 107.3 . . ?
C8 N2 H22A 109.5 . . ?
C8 N2 H22B 109.5 . . ?
H22A N2 H22B 109.5 . . ?
C8 N2 H22C 109.5 . . ?
H22A N2 H22C 109.5 . . ?
H22B N2 H22C 109.5 . . ?
C1 N1 H11A 109.5 . . ?
C1 N1 H11B 109.5 . . ?
H11A N1 H11B 109.5 . . ?
C1 N1 H11C 109.5 . . ?
H11A N1 H11C 109.5 . . ?
H11B N1 H11C 109.5 . . ?
N3 C6 C5 109.3(9) . . ?
N3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C8 110.6(9) . . ?
N3 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N6 C4 C3 111.9(10) . . ?
N6 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N6 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C8 C7 109.9(9) . . ?
N2 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N5 C5 C6 112.8(9) . . ?
N5 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N5 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C3 C4 110.8(10) . . ?
N4 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N4 C2 C1 118.7(13) . . ?
N4 C2 H2A 107.6 . . ?
C1 C2 H2A 107.6 . . ?
N4 C2 H2B 107.6 . . ?
C1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?
N1 C1 C2 113.1(13) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
H1WA O1W H1WB 103(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S5 Sb8 S1 Sb7 136.68(9) . . . 2_666 ?
S6 Sb8 S1 Sb7 -120.29(8) . . . 2_666 ?
S11 Sb3 S2 Sb1 -166.55(8) . . . . ?
S9 Sb3 S2 Sb1 -78.10(8) . . . . ?
S15 Sb1 S2 Sb3 -3.98(9) . . . . ?
S12 Sb1 S2 Sb3 86.37(8) . . . . ?
S7 Sb1 S2 Sb3 -38.1(7) . . . . ?
S4 Sb7 S3 Sb5 136.11(9) . . . . ?
S1 Sb7 S3 Sb5 -121.81(8) 2_666 . . . ?
S13 Sb5 S3 Sb7 51.22(8) . . . . ?
S8 Sb5 S3 Sb7 149.91(9) . . . . ?
S10 Sb5 S3 Sb7 102.7(4) . . . . ?
S6 Sb8 S5 Sb4 121.19(7) . . . 1_556 ?
S1 Sb8 S5 Sb4 -139.19(8) . . . 1_556 ?
S5 Sb8 S6 Sb2 -127.79(8) . . . . ?
S1 Sb8 S6 Sb2 133.87(8) . . . . ?
S12 Sb2 S6 Sb8 122.17(8) . . . . ?
S9 Sb2 S6 Sb8 -138.79(8) . . . . ?
S15 Sb2 S6 Sb8 146.7(3) . . . . ?
S14 Sb6 S7 Mn1 3.72(8) . . . . ?
S8 Sb6 S7 Mn1 -94.93(8) 1_556 . . . ?
S14 Sb6 S7 Sb1 -85.48(8) . . . . ?
S8 Sb6 S7 Sb1 175.88(7) 1_556 . . . ?
N6 Mn1 S7 Sb6 169.7(2) . . . . ?
N4 Mn1 S7 Sb6 94.1(2) . . . . ?
S14 Mn1 S7 Sb6 -3.49(8) . . . . ?
S15 Mn1 S7 Sb6 -107.28(8) . . . . ?
S9 Mn1 S7 Sb6 -39.7(8) 2_666 . . . ?
N6 Mn1 S7 Sb1 -91.2(2) . . . . ?
N4 Mn1 S7 Sb1 -166.7(2) . . . . ?
S14 Mn1 S7 Sb1 95.64(8) . . . . ?
S15 Mn1 S7 Sb1 -8.15(7) . . . . ?
S9 Mn1 S7 Sb1 59.4(8) 2_666 . . . ?
S15 Sb1 S7 Sb6 98.01(8) . . . . ?
S12 Sb1 S7 Sb6 7.89(8) . . . . ?
S2 Sb1 S7 Sb6 132.2(7) . . . . ?
S15 Sb1 S7 Mn1 8.92(7) . . . . ?
S12 Sb1 S7 Mn1 -81.19(7) . . . . ?
S2 Sb1 S7 Mn1 43.2(7) . . . . ?
S13 Sb5 S8 Sb6 -88.78(9) . . . 1_554 ?
S3 Sb5 S8 Sb6 -176.80(9) . . . 1_554 ?
S10 Sb5 S8 Sb6 -4.77(8) . . . 1_554 ?
S12 Sb2 S9 Sb3 -75.06(8) . . . . ?
S6 Sb2 S9 Sb3 -161.49(8) . . . . ?
S15 Sb2 S9 Sb3 6.57(7) . . . . ?
S12 Sb2 S9 Mn1 172.87(7) . . . 2_666 ?
S6 Sb2 S9 Mn1 86.44(8) . . . 2_666 ?
S15 Sb2 S9 Mn1 -105.50(7) . . . 2_666 ?
S2 Sb3 S9 Sb2 73.63(9) . . . . ?
S11 Sb3 S9 Sb2 168.87(8) . . . . ?
S2 Sb3 S9 Mn1 -179.55(8) . . . 2_666 ?
S11 Sb3 S9 Mn1 -84.31(9) . . . 2_666 ?
S11 Sb4 S10 Sb5 -90.56(7) . . . . ?
S13 Sb4 S10 Sb5 -0.80(7) . . . . ?
S5 Sb4 S10 Sb5 -170.11(7) 1_554 . . . ?
S13 Sb5 S10 Sb4 0.88(7) . . . . ?
S8 Sb5 S10 Sb4 -97.60(8) . . . . ?
S3 Sb5 S10 Sb4 -51.0(4) . . . . ?
S10 Sb4 S11 Sb3 94.41(9) . . . . ?
S13 Sb4 S11 Sb3 7.05(9) . . . . ?
S5 Sb4 S11 Sb3 179.89(9) 1_554 . . . ?
S2 Sb3 S11 Sb4 -94.99(9) . . . . ?
S9 Sb3 S11 Sb4 168.03(9) . . . . ?
S9 Sb2 S12 Sb1 83.88(8) . . . . ?
S6 Sb2 S12 Sb1 170.70(8) . . . . ?
S15 Sb2 S12 Sb1 -4.12(7) . . . . ?
S15 Sb1 S12 Sb2 4.84(8) . . . . ?
S2 Sb1 S12 Sb2 -84.89(8) . . . . ?
S7 Sb1 S12 Sb2 90.25(7) . . . . ?
S8 Sb5 S13 Sb4 88.90(8) . . . . ?
S3 Sb5 S13 Sb4 170.64(8) . . . . ?
S10 Sb5 S13 Sb4 -0.80(7) . . . . ?
S10 Sb4 S13 Sb5 0.92(8) . . . . ?
S11 Sb4 S13 Sb5 100.14(8) . . . . ?
S5 Sb4 S13 Sb5 63.9(4) 1_554 . . . ?
S7 Sb6 S14 Mn1 -3.83(9) . . . . ?
S8 Sb6 S14 Mn1 85.21(8) 1_556 . . . ?
N6 Mn1 S14 Sb6 -78.4(19) . . . . ?
N4 Mn1 S14 Sb6 -80.8(2) . . . . ?
S7 Mn1 S14 Sb6 3.56(8) . . . . ?
S15 Mn1 S14 Sb6 87.36(8) . . . . ?
S9 Mn1 S14 Sb6 179.88(8) 2_666 . . . ?
S12 Sb1 S15 Mn1 83.93(8) . . . . ?
S2 Sb1 S15 Mn1 174.31(8) . . . . ?
S7 Sb1 S15 Mn1 -9.00(7) . . . . ?
S12 Sb1 S15 Sb2 -4.11(7) . . . . ?
S2 Sb1 S15 Sb2 86.26(7) . . . . ?
S7 Sb1 S15 Sb2 -97.04(6) . . . . ?
N6 Mn1 S15 Sb1 104.0(2) . . . . ?
N4 Mn1 S15 Sb1 75.1(6) . . . . ?
S14 Mn1 S15 Sb1 -74.32(9) . . . . ?
S7 Mn1 S15 Sb1 9.67(8) . . . . ?
S9 Mn1 S15 Sb1 -164.57(8) 2_666 . . . ?
N6 Mn1 S15 Sb2 -166.4(2) . . . . ?
N4 Mn1 S15 Sb2 164.6(6) . . . . ?
S14 Mn1 S15 Sb2 15.26(8) . . . . ?
S7 Mn1 S15 Sb2 99.25(7) . . . . ?
S9 Mn1 S15 Sb2 -74.99(7) 2_666 . . . ?
S12 Sb2 S15 Sb1 4.26(7) . . . . ?
S9 Sb2 S15 Sb1 -94.81(7) . . . . ?
S6 Sb2 S15 Sb1 -20.5(3) . . . . ?
S12 Sb2 S15 Mn1 -94.55(7) . . . . ?
S9 Sb2 S15 Mn1 166.38(7) . . . . ?
S6 Sb2 S15 Mn1 -119.4(3) . . . . ?
N4 Mn1 N6 C4 -7.8(8) . . . . ?
S14 Mn1 N6 C4 -10(2) . . . . ?
S7 Mn1 N6 C4 -91.7(8) . . . . ?
S15 Mn1 N6 C4 -176.3(8) . . . . ?
S9 Mn1 N6 C4 91.4(8) 2_666 . . . ?
N6 Mn1 N4 C2 113.2(12) . . . . ?
S14 Mn1 N4 C2 -67.1(12) . . . . ?
S7 Mn1 N4 C2 -151.7(12) . . . . ?
S15 Mn1 N4 C2 142.9(11) . . . . ?
S9 Mn1 N4 C2 23.7(12) 2_666 . . . ?
N6 Mn1 N4 C3 -19.6(8) . . . . ?
S14 Mn1 N4 C3 160.1(8) . . . . ?
S7 Mn1 N4 C3 75.5(8) . . . . ?
S15 Mn1 N4 C3 10.1(11) . . . . ?
S9 Mn1 N4 C3 -109.0(8) 2_666 . . . ?
C7 N3 C6 C5 135.7(10) . . . . ?
C6 N3 C7 C8 -161.7(9) . . . . ?
Mn1 N6 C4 C3 34.8(13) . . . . ?
N3 C7 C8 N2 57.5(12) . . . . ?
N3 C6 C5 N5 -53.9(12) . . . . ?
C2 N4 C3 C4 -90.3(14) . . . . ?
Mn1 N4 C3 C4 44.7(12) . . . . ?
N6 C4 C3 N4 -55.0(15) . . . . ?
C3 N4 C2 C1 -78.4(19) . . . . ?
Mn1 N4 C2 C1 152.4(11) . . . . ?
N4 C2 C1 N1 -93.5(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H66A S4 0.90 2.72 3.618(9) 173.0 .
N6 H66B S6 0.90 2.84 3.724(9) 165.9 2_666
N5 H55A S7 0.89 2.46 3.294(8) 156.1 2_676
N5 H55A S10 0.89 2.85 3.286(8) 111.8 .
N5 H55B S4 0.89 2.52 3.266(9) 142.2 2_676
N5 H55C S11 0.89 2.50 3.358(9) 161.1 .
N4 H44 S8 0.91 2.80 3.667(9) 160.8 1_556
N3 H33A S4 0.90 2.71 3.497(9) 146.5 1_655
N3 H33B N5 0.90 2.35 2.841(11) 113.9 .
N3 H33B N2 0.90 2.36 2.830(12) 112.8 .
N3 H33B S4 0.90 2.81 3.660(9) 157.5 2_676
N2 H22A S3 0.89 2.59 3.332(9) 141.0 2_676
N2 H22A S12 0.89 2.81 3.308(8) 116.9 .
N2 H22B S2 0.89 2.65 3.429(9) 146.1 .
N2 H22C S4 0.89 2.44 3.295(9) 161.8 2_676
N1 H11A S1 0.89 2.80 3.585(15) 147.4 2_667
N1 H11B S8 0.89 2.79 3.660(14) 166.8 1_556
N1 H11C S5 0.89 2.76 3.488(13) 139.4 2_667
O1W H1WB S6 0.852(10) 2.56(6) 3.363(9) 158(14) 2_666

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.81
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.230
_database_code_depnum_ccdc_archive 'CCDC 961615'
