# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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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_global

data_mf5-7b-final



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H21 Ge N3 O S6 Sb2'
_chemical_formula_weight         671.72

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'
Ge Ge 0.1547 1.8001 '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           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   6.7183(2)
_cell_length_b                   18.3065(4)
_cell_length_c                   31.5007(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3874.23(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11116
_cell_measurement_theta_min      2.2205
_cell_measurement_theta_max      28.9373

_exptl_crystal_description       clubbed
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.79454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11116
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.10
_reflns_number_total             4239
_reflns_number_gt                3021
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 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^)+(0.0164P)^2^+0.0000P] 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         4239
_refine_ls_number_parameters     203
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_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
Sb1 Sb 0.79950(5) 0.235025(16) 0.147125(12) 0.02251(10) Uani 1 1 d . . .
Sb2 Sb 0.29796(5) 0.227326(17) 0.221707(12) 0.02368(10) Uani 1 1 d . . .
Ge1 Ge 0.30516(8) 0.24527(3) 0.103103(19) 0.02081(13) Uani 1 1 d . . .
S1 S 0.0876(2) 0.15910(6) 0.12105(6) 0.0354(4) Uani 1 1 d . . .
S2 S 0.3731(2) 0.31536(7) 0.15881(5) 0.0271(3) Uani 1 1 d . . .
S3 S 0.58515(19) 0.18162(6) 0.08893(5) 0.0237(3) Uani 1 1 d . . .
S4 S 0.2279(2) 0.30931(7) 0.04830(5) 0.0335(4) Uani 1 1 d . . .
S5 S 0.7073(2) 0.14871(7) 0.19959(5) 0.0317(4) Uani 1 1 d . . .
S6 S 0.00069(19) 0.30690(7) 0.23361(5) 0.0262(3) Uani 1 1 d . . .
N1 N 0.4658(8) 0.0149(2) 0.13847(18) 0.0530(17) Uani 1 1 d . . .
H1C H 0.5018 0.0619 0.1352 0.064 Uiso 1 1 calc R . .
H1D H 0.3756 0.0125 0.1595 0.064 Uiso 1 1 calc RD . .
N2 N 0.6977(7) -0.0591(2) 0.07529(18) 0.0351(13) Uani 1 1 d . . .
N3 N 0.7566(6) -0.1864(2) 0.02403(16) 0.0379(13) Uani 1 1 d . . .
H3C H 0.7479 -0.2187 0.0030 0.057 Uiso 1 1 calc R . .
H3D H 0.6453 -0.1875 0.0393 0.057 Uiso 1 1 calc R . .
H3E H 0.8598 -0.1975 0.0405 0.057 Uiso 1 1 calc R . .
C1 C 0.3754(9) -0.0128(3) 0.0982(2) 0.048(2) Uani 1 1 d . . .
H1A H 0.3202 -0.0610 0.1030 0.058 Uiso 1 1 calc R . .
H1B H 0.2676 0.0193 0.0897 0.058 Uiso 1 1 calc R . .
C2 C 0.5249(8) -0.0165(3) 0.0636(2) 0.0388(17) Uani 1 1 d . . .
H2A H 0.4638 -0.0380 0.0387 0.047 Uiso 1 1 calc R . .
H2B H 0.5667 0.0326 0.0563 0.047 Uiso 1 1 calc R . .
C3 C 0.7875(9) -0.0300(3) 0.1144(3) 0.052(2) Uani 1 1 d . . .
H5A H 0.8342 0.0194 0.1093 0.062 Uiso 1 1 calc R . .
H5B H 0.9014 -0.0597 0.1221 0.062 Uiso 1 1 calc R . .
C4 C 0.6426(12) -0.0295(3) 0.1498(3) 0.067(2) Uani 1 1 d . . .
H6A H 0.7050 -0.0093 0.1750 0.080 Uiso 1 1 calc R . .
H6B H 0.6016 -0.0791 0.1561 0.080 Uiso 1 1 calc R . .
C5 C 0.8423(9) -0.0608(3) 0.0409(3) 0.063(3) Uani 1 1 d . . .
H3A H 0.9712 -0.0746 0.0522 0.075 Uiso 1 1 calc R . .
H3B H 0.8546 -0.0122 0.0288 0.075 Uiso 1 1 calc R . .
C6 C 0.7840(9) -0.1136(3) 0.0064(2) 0.0486(19) Uani 1 1 d . . .
H4A H 0.6613 -0.0974 -0.0068 0.058 Uiso 1 1 calc R . .
H4B H 0.8868 -0.1149 -0.0152 0.058 Uiso 1 1 calc R . .
O1 O 0.1401(19) 0.0264(7) 0.1898(4) 0.103(4) Uani 0.652(14) 1 d PDU A 1
H1E H 0.2512 0.0442 0.1929 0.154 Uiso 0.652(14) 1 d PR A 1
C7 C 0.094(3) -0.0141(9) 0.2277(6) 0.105(6) Uani 0.652(14) 1 d PDU A 1
H7A H 0.1531 -0.0618 0.2260 0.158 Uiso 0.652(14) 1 calc PR A 1
H7B H -0.0476 -0.0188 0.2304 0.158 Uiso 0.652(14) 1 calc PR A 1
H7C H 0.1463 0.0112 0.2520 0.158 Uiso 0.652(14) 1 calc PR A 1
O1B O 0.292(4) -0.0254(12) 0.2149(3) 0.163(10) Uani 0.348(14) 1 d PDU A 2
H1F H 0.3506 0.0086 0.2262 0.244 Uiso 0.348(14) 1 d PRD A 2
C7B C 0.104(5) 0.014(3) 0.2114(16) 0.123(11) Uani 0.348(14) 1 d PDU A 2
H7D H 0.1144 0.0503 0.1898 0.185 Uiso 0.348(14) 1 calc PR A 2
H7E H 0.0731 0.0364 0.2381 0.185 Uiso 0.348(14) 1 calc PR A 2
H7F H -0.0001 -0.0201 0.2041 0.185 Uiso 0.348(14) 1 calc PR A 2

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
Sb1 0.02009(19) 0.02383(16) 0.0236(2) 0.00024(17) -0.00049(18) -0.00178(15)
Sb2 0.01994(19) 0.02998(18) 0.0211(2) -0.00363(17) -0.00030(17) -0.00092(16)
Ge1 0.0180(3) 0.0246(2) 0.0198(3) -0.0025(2) -0.0004(3) 0.0006(2)
S1 0.0198(7) 0.0285(7) 0.0578(13) -0.0049(8) 0.0072(8) -0.0023(6)
S2 0.0340(8) 0.0276(6) 0.0198(9) -0.0027(6) 0.0052(7) -0.0031(6)
S3 0.0194(7) 0.0271(6) 0.0245(9) -0.0056(6) 0.0003(6) 0.0024(6)
S4 0.0438(9) 0.0322(7) 0.0244(9) -0.0025(7) -0.0080(8) 0.0118(7)
S5 0.0453(9) 0.0269(6) 0.0227(9) 0.0004(6) 0.0040(8) -0.0053(7)
S6 0.0173(7) 0.0338(7) 0.0274(9) 0.0072(7) 0.0019(7) 0.0010(6)
N1 0.075(4) 0.038(3) 0.047(4) -0.018(3) 0.017(4) -0.014(3)
N2 0.027(3) 0.029(2) 0.050(4) -0.016(3) -0.004(3) 0.002(2)
N3 0.044(3) 0.034(2) 0.035(4) -0.008(3) -0.005(3) 0.008(2)
C1 0.039(4) 0.039(3) 0.068(6) -0.013(4) 0.006(4) -0.005(3)
C2 0.041(4) 0.026(3) 0.049(5) -0.002(3) -0.003(4) 0.003(3)
C3 0.042(4) 0.039(3) 0.074(6) -0.016(4) -0.026(4) 0.005(3)
C4 0.112(7) 0.039(3) 0.049(6) -0.003(4) -0.028(5) 0.007(4)
C5 0.045(4) 0.044(3) 0.100(8) -0.020(4) 0.020(4) -0.003(3)
C6 0.060(4) 0.037(3) 0.049(5) -0.001(3) 0.025(4) 0.008(3)
O1 0.101(8) 0.127(9) 0.080(10) 0.016(7) 0.041(7) -0.016(6)
C7 0.115(12) 0.078(10) 0.123(16) 0.050(9) -0.025(12) 0.011(10)
O1B 0.175(19) 0.127(15) 0.19(2) 0.046(15) 0.015(17) 0.001(14)
C7B 0.112(19) 0.13(2) 0.13(2) 0.04(2) 0.00(2) -0.03(2)

_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
Sb1 S5 2.3690(14) . ?
Sb1 S1 2.5207(14) 1_655 ?
Sb1 S3 2.5279(14) . ?
Sb2 S6 2.4409(14) 6_656 ?
Sb2 S6 2.5002(13) . ?
Sb2 S2 2.6034(14) . ?
Sb2 S5 2.9308(16) 6_556 ?
Sb2 S5 3.1810(15) . ?
Ge1 S4 2.1503(16) . ?
Ge1 S2 2.2211(15) . ?
Ge1 S1 2.2234(14) . ?
Ge1 S3 2.2573(13) . ?
S1 Sb1 2.5207(14) 1_455 ?
S5 Sb2 2.9308(16) 6_656 ?
S6 Sb2 2.4409(14) 6_556 ?
N1 C4 1.482(8) . ?
N1 C1 1.495(8) . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 C2 1.446(6) . ?
N2 C5 1.456(8) . ?
N2 C3 1.470(8) . ?
N3 C6 1.454(6) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
C1 C2 1.483(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.481(10) . ?
C3 H5A 0.9700 . ?
C3 H5B 0.9700 . ?
C4 H6A 0.9700 . ?
C4 H6B 0.9700 . ?
C5 C6 1.505(8) . ?
C5 H3A 0.9700 . ?
C5 H3B 0.9700 . ?
C6 H4A 0.9700 . ?
C6 H4B 0.9700 . ?
O1 C7 1.440(9) . ?
O1 H1E 0.8200 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1B C7B 1.455(10) . ?
O1B H1E 1.4767 . ?
O1B H1F 0.8199 . ?
C7B H1E 1.2784 . ?
C7B H7D 0.9600 . ?
C7B H7E 0.9600 . ?
C7B H7F 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
S5 Sb1 S1 93.46(5) . 1_655 ?
S5 Sb1 S3 95.68(5) . . ?
S1 Sb1 S3 89.31(5) 1_655 . ?
S6 Sb2 S6 90.66(4) 6_656 . ?
S6 Sb2 S2 87.78(5) 6_656 . ?
S6 Sb2 S2 84.74(4) . . ?
S6 Sb2 S5 85.48(5) 6_656 6_556 ?
S6 Sb2 S5 89.61(4) . 6_556 ?
S2 Sb2 S5 171.16(4) . 6_556 ?
S6 Sb2 S5 85.06(4) 6_656 . ?
S6 Sb2 S5 170.75(4) . . ?
S2 Sb2 S5 86.89(4) . . ?
S5 Sb2 S5 98.21(4) 6_556 . ?
S4 Ge1 S2 111.65(5) . . ?
S4 Ge1 S1 115.62(6) . . ?
S2 Ge1 S1 110.12(6) . . ?
S4 Ge1 S3 108.88(6) . . ?
S2 Ge1 S3 106.45(6) . . ?
S1 Ge1 S3 103.40(5) . . ?
Ge1 S1 Sb1 101.33(5) . 1_455 ?
Ge1 S2 Sb2 101.76(5) . . ?
Ge1 S3 Sb1 97.57(5) . . ?
Sb1 S5 Sb2 102.02(4) . 6_656 ?
Sb1 S5 Sb2 94.42(4) . . ?
Sb2 S5 Sb2 76.83(3) 6_656 . ?
Sb2 S6 Sb2 100.63(5) 6_556 . ?
C4 N1 C1 110.1(5) . . ?
C4 N1 H1C 109.6 . . ?
C1 N1 H1C 109.6 . . ?
C4 N1 H1D 109.6 . . ?
C1 N1 H1D 109.6 . . ?
H1C N1 H1D 108.1 . . ?
C2 N2 C5 111.0(5) . . ?
C2 N2 C3 110.3(4) . . ?
C5 N2 C3 110.9(5) . . ?
C6 N3 H3C 109.5 . . ?
C6 N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C6 N3 H3E 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C2 C1 N1 111.3(5) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 112.4(5) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 111.3(5) . . ?
N2 C3 H5A 109.4 . . ?
C4 C3 H5A 109.4 . . ?
N2 C3 H5B 109.4 . . ?
C4 C3 H5B 109.4 . . ?
H5A C3 H5B 108.0 . . ?
C3 C4 N1 110.4(6) . . ?
C3 C4 H6A 109.6 . . ?
N1 C4 H6A 109.6 . . ?
C3 C4 H6B 109.6 . . ?
N1 C4 H6B 109.6 . . ?
H6A C4 H6B 108.1 . . ?
N2 C5 C6 112.1(5) . . ?
N2 C5 H3A 109.2 . . ?
C6 C5 H3A 109.2 . . ?
N2 C5 H3B 109.2 . . ?
C6 C5 H3B 109.2 . . ?
H3A C5 H3B 107.9 . . ?
N3 C6 C5 110.3(6) . . ?
N3 C6 H4A 109.6 . . ?
C5 C6 H4A 109.6 . . ?
N3 C6 H4B 109.6 . . ?
C5 C6 H4B 109.6 . . ?
H4A C6 H4B 108.1 . . ?
C7 O1 H1E 107.5 . . ?
C7B O1B H1E 51.7 . . ?
C7B O1B H1F 94.5 . . ?
H1E O1B H1F 68.6 . . ?
O1B C7B H1E 65.0 . . ?
O1B C7B H7D 109.5 . . ?
O1B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
O1B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?

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
S4 Ge1 S1 Sb1 -69.54(8) . . . 1_455 ?
S2 Ge1 S1 Sb1 58.16(7) . . . 1_455 ?
S3 Ge1 S1 Sb1 171.57(6) . . . 1_455 ?
S4 Ge1 S2 Sb2 155.28(6) . . . . ?
S1 Ge1 S2 Sb2 25.42(7) . . . . ?
S3 Ge1 S2 Sb2 -86.02(6) . . . . ?
S6 Sb2 S2 Ge1 160.62(6) 6_656 . . . ?
S6 Sb2 S2 Ge1 -108.51(6) . . . . ?
S5 Sb2 S2 Ge1 -159.0(3) 6_556 . . . ?
S5 Sb2 S2 Ge1 75.44(5) . . . . ?
S4 Ge1 S3 Sb1 119.81(6) . . . . ?
S2 Ge1 S3 Sb1 -0.69(6) . . . . ?
S1 Ge1 S3 Sb1 -116.74(6) . . . . ?
S5 Sb1 S3 Ge1 88.57(5) . . . . ?
S1 Sb1 S3 Ge1 -178.02(5) 1_655 . . . ?
S1 Sb1 S5 Sb2 112.54(5) 1_655 . . 6_656 ?
S3 Sb1 S5 Sb2 -157.81(5) . . . 6_656 ?
S1 Sb1 S5 Sb2 -170.00(5) 1_655 . . . ?
S3 Sb1 S5 Sb2 -80.35(4) . . . . ?
S6 Sb2 S5 Sb1 -82.18(5) 6_656 . . . ?
S6 Sb2 S5 Sb1 -19.4(3) . . . . ?
S2 Sb2 S5 Sb1 5.86(5) . . . . ?
S5 Sb2 S5 Sb1 -166.89(4) 6_556 . . . ?
S6 Sb2 S5 Sb2 19.14(4) 6_656 . . 6_656 ?
S6 Sb2 S5 Sb2 81.9(3) . . . 6_656 ?
S2 Sb2 S5 Sb2 107.18(4) . . . 6_656 ?
S5 Sb2 S5 Sb2 -65.56(5) 6_556 . . 6_656 ?
S6 Sb2 S6 Sb2 -109.79(8) 6_656 . . 6_556 ?
S2 Sb2 S6 Sb2 162.49(6) . . . 6_556 ?
S5 Sb2 S6 Sb2 -24.32(5) 6_556 . . 6_556 ?
S5 Sb2 S6 Sb2 -172.1(3) . . . 6_556 ?
C4 N1 C1 C2 -53.8(7) . . . . ?
C5 N2 C2 C1 -179.2(5) . . . . ?
C3 N2 C2 C1 -55.9(6) . . . . ?
N1 C1 C2 N2 54.6(6) . . . . ?
C2 N2 C3 C4 57.8(6) . . . . ?
C5 N2 C3 C4 -178.8(5) . . . . ?
N2 C3 C4 N1 -58.3(7) . . . . ?
C1 N1 C4 C3 55.8(7) . . . . ?
C2 N2 C5 C6 -77.9(6) . . . . ?
C3 N2 C5 C6 159.1(5) . . . . ?
N2 C5 C6 N3 -56.5(7) . . . . ?

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
N1 H1C S3 0.90 2.69 3.521(5) 153.7 .
N1 H1C S5 0.90 2.92 3.513(5) 124.6 .
N1 H1D O1 0.90 1.86 2.729(12) 160.4 .
N1 H1D O1B 0.90 1.96 2.777(14) 150.1 .
N3 H3C S4 0.89 2.32 3.204(5) 171.3 5_655
N3 H3D S4 0.89 2.52 3.345(5) 153.6 8_655
N3 H3E S3 0.89 2.71 3.339(5) 128.4 8_755
N3 H3E S4 0.89 2.78 3.547(5) 144.7 8_755

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.147


_database_code_depnum_ccdc_archive 'CCDC 918322'