# Electronic Supplementary Material (ESI) for Dalton Transactions.
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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,
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#  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_i2t0267

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 Li2 N4 O2 S2'
_chemical_formula_sum            'C26 H46 Li2 N4 O2 S2'
_chemical_formula_weight         524.67

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   9.359(2)
_cell_length_b                   17.329(3)
_cell_length_c                   21.126(4)
_cell_angle_alpha                112.474(14)
_cell_angle_beta                 93.934(18)
_cell_angle_gamma                90.274(18)
_cell_volume                     3156.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3408
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59454
_exptl_absorpt_correction_T_max  1.49370
_exptl_absorpt_process_details   'Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  IPDS2T
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39931
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10941
_reflns_number_gt                7252
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.

 A comparatively large residual density peak of 1.75 eA-3 is observed at a 
distance of 1.11 A from the sulfur atom S3. The next three highest peaks of 
1.11, 1.11 and 0.85 eA-3 are also located at distances of up to 1.3 A away 
from the sulfur atoms S2, S3 and S4, respectively. They may indicate a 
disorder of the S(-CH2)Ph fragments. Trials to apply a model of disorder 
-either for individual S atoms, parts or the whole S(-CH2)Ph fragments- gave,
 however, non-reliable results.
The here reported large R(int) value is certainly problematic. 
Crystals of that compound, approximately plate-like with dimensions of 
ca. 0.5x0.5x0.1 mm-3, suitable for x-ray crystallographic studies, 
could be grown from concentrated solutions at ca. 7 degree C only. 
Crystallisation at lower temperatures gave extremely tiny crystals only, 
not suitable for crystallographic studies. 
For the crystal selection under the optical microscope the schlenk flask 
were taken into dewar devices, cooled with water ice. Due to this lowered 
temperature (now ca. 0 degree C) the original formed crystals did grow 
quickly further on selected crystals faces. This further material around 
the original single crystals appeared to be of slightly different colour 
under the optical microscope including the use of a polarization filter. 
This material could not be removed completely from the original single 
crystals. The data integration revealed that the crystals were (slightly)
 twinned with more than 2 additional individual domains. As the additional
 minor domains overlapped to a very high extend with the major domain it 
was tried to perform the measurement at longer crystal-to-detector distances.
 Therefore, however, unusual large exposure times for the measurement of 
individual frames were required, leading to an icing of the used crystal 
at poor data set completnesses. Due to that the reported data refer to a 
measurement at a short distance, intensities and/or positions of individual
 reflections could be read poorly only, which is expressed by the poor R(int)
 value.  
The carbon atoms C17/18 and C49/50 were refined disordered on two positions 
with occupation factors of 0.56vs.0.44 and 0.46vs.0.54, respectively. 
The thereby used constraints are given below:
DELU     0.010   0.010 C47 C48 C49' C50' C51 C52 N7 N8 LI4
SIMU     0.040   0.080   1.700 C47 C48 C49' C50' C51 C52 N7 N8 LI4
ISOR     0.100 C47 C48 C49' C50' C51 C52 N7 N8 LI4
DELU     0.010   0.010 C47 C48 C49 C50 C51 C52 N7 N8 LI4
SIMU     0.040   0.080   1.700 C47 C48 C49 C50 C51 C52 N7 N8 LI4
ISOR     0.100 C47 C48 C49 C50 C51 C52 N7 N8 LI4
DFIX     1.450   0.020 N2 C17
DFIX     1.450   0.020 C17 C18
DFIX     1.450   0.020 C18 N1
DFIX     1.450   0.020 N2 C17'
DFIX     1.450   0.020 C17' C18'
DFIX     1.450   0.020 C18' N1
DELU     0.010   0.010 C15 C16 C17' C18' C19 C20 N2 LI1
SIMU     0.040   0.080   1.700 C15 C16 C17' C18' C19 C20 N2 LI1
ISOR     0.100 C15 C16 C17' C18' C19 C20 N2 LI1
DELU     0.010   0.010 C15 C16 C17 C18 C19 C20 N1 N2 LI1
SIMU     0.040   0.080   1.700 C15 C16 C17 C18 C19 C20 N1 N2 LI1
ISOR     0.100 C15 C16 C17 C18 C19 C20 N1 N2 LI1
DANG     2.850   0.040 LI4 C50'
DANG     2.250   0.040 C19 C18'
DANG     2.40   0.040 C17' C16
DANG     2.40   0.040 C47 C49'
DANG     2.300   0.040 C15 C17

;

_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)+(0.1575P)²+1.2888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10941
_refine_ls_number_parameters     707
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2823
_refine_ls_wR_factor_gt          0.2546
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
C1 C -0.3079(6) -0.4082(3) 0.0710(3) 0.0685(14) Uani 1 1 d . . .
H39B H -0.2589 -0.4584 0.0638 0.082 Uiso 1 1 calc R . .
H39A H -0.3769 -0.4054 0.0368 0.082 Uiso 1 1 calc R . .
C2 C -0.1691(5) -0.2591(3) 0.1137(2) 0.0478(9) Uani 1 1 d . . .
C3 C -0.1879(5) -0.2606(3) 0.0476(2) 0.0557(11) Uani 1 1 d . . .
H28A H -0.2559 -0.2989 0.0153 0.067 Uiso 1 1 calc R . .
C4 C -0.1089(7) -0.2070(4) 0.0282(3) 0.0734(16) Uani 1 1 d . . .
H34A H -0.1214 -0.2103 -0.0178 0.088 Uiso 1 1 calc R . .
C5 C -0.0143(7) -0.1501(4) 0.0731(4) 0.0764(17) Uani 1 1 d . . .
H47A H 0.0388 -0.1133 0.0591 0.092 Uiso 1 1 calc R . .
C6 C 0.0044(6) -0.1461(3) 0.1396(3) 0.0719(16) Uani 1 1 d . . .
H32A H 0.0698 -0.1055 0.1717 0.086 Uiso 1 1 calc R . .
C7 C -0.0706(5) -0.2003(3) 0.1603(3) 0.0583(11) Uani 1 1 d . . .
H22A H -0.0553 -0.1975 0.2060 0.070 Uiso 1 1 calc R . .
C8 C 0.1392(9) -0.3250(4) 0.4198(3) 0.094(2) Uani 1 1 d . . .
H66B H 0.0421 -0.3336 0.4266 0.113 Uiso 1 1 calc R . .
H66A H 0.2126 -0.3212 0.4544 0.113 Uiso 1 1 calc R . .
C9 C 0.2199(5) -0.2054(3) 0.3784(3) 0.0600(12) Uani 1 1 d . . .
C10 C 0.1966(7) -0.1653(4) 0.3338(3) 0.0794(16) Uani 1 1 d . . .
H60A H 0.1513 -0.1944 0.2892 0.095 Uiso 1 1 calc R . .
C11 C 0.2402(10) -0.0809(5) 0.3549(5) 0.107(3) Uani 1 1 d . . .
H64A H 0.2278 -0.0524 0.3244 0.128 Uiso 1 1 calc R . .
C12 C 0.3019(9) -0.0402(5) 0.4212(5) 0.108(3) Uani 1 1 d . . .
H69A H 0.3291 0.0173 0.4366 0.130 Uiso 1 1 calc R . .
C13 C 0.3239(8) -0.0795(5) 0.4637(5) 0.105(3) Uani 1 1 d . . .
H61A H 0.3668 -0.0500 0.5088 0.126 Uiso 1 1 calc R . .
C14 C 0.2853(6) -0.1622(4) 0.4433(3) 0.0766(16) Uani 1 1 d . . .
H42A H 0.3035 -0.1901 0.4739 0.092 Uiso 1 1 calc R . .
C15 C -0.1422(10) -0.1366(6) 0.4166(5) 0.136(3) Uani 1 1 d DU A .
H67C H -0.0759 -0.1062 0.3998 0.169(17) Uiso 1 1 calc R . .
H67B H -0.0879 -0.1712 0.4365 0.169(17) Uiso 1 1 calc R . .
H67A H -0.1972 -0.0966 0.4519 0.169(17) Uiso 1 1 calc R . .
C16 C -0.2922(13) -0.1406(5) 0.3223(5) 0.131(3) Uani 1 1 d DU A .
H73C H -0.2117 -0.1126 0.3116 0.169(17) Uiso 1 1 calc R . .
H73B H -0.3567 -0.0987 0.3499 0.169(17) Uiso 1 1 calc R . .
H73A H -0.3446 -0.1776 0.2796 0.169(17) Uiso 1 1 calc R . .
C17 C -0.334(3) -0.2167(10) 0.3996(14) 0.117(6) Uani 0.56(3) 1 d PDU A 1
H17A H -0.3045 -0.1854 0.4488 0.140 Uiso 0.56(3) 1 calc PR A 1
H17B H -0.4313 -0.1990 0.3911 0.140 Uiso 0.56(3) 1 calc PR A 1
C18 C -0.345(3) -0.3007(8) 0.3892(9) 0.088(4) Uani 0.56(3) 1 d PDU A 1
H18A H -0.4464 -0.3129 0.3932 0.105 Uiso 0.56(3) 1 calc PR A 1
H18B H -0.2890 -0.3072 0.4283 0.105 Uiso 0.56(3) 1 calc PR A 1
C17' C -0.3774(19) -0.2234(12) 0.3688(15) 0.092(5) Uani 0.44(3) 1 d PDU A 2
H17C H -0.4053 -0.1867 0.4148 0.111 Uiso 0.44(3) 1 calc PR A 2
H17D H -0.4473 -0.2145 0.3351 0.111 Uiso 0.44(3) 1 calc PR A 2
C18' C -0.403(2) -0.3037(10) 0.3636(15) 0.092(6) Uani 0.44(3) 1 d PDU A 2
H18C H -0.4995 -0.3223 0.3401 0.110 Uiso 0.44(3) 1 calc PR A 2
H18D H -0.4055 -0.3029 0.4106 0.110 Uiso 0.44(3) 1 calc PR A 2
C19 C -0.4031(8) -0.4115(5) 0.2686(4) 0.098(2) Uani 1 1 d DU A .
H58C H -0.3538 -0.4566 0.2346 0.154(15) Uiso 1 1 calc R . .
H58B H -0.4408 -0.3732 0.2479 0.154(15) Uiso 1 1 calc R . .
H58A H -0.4824 -0.4354 0.2841 0.154(15) Uiso 1 1 calc R . .
C20 C -0.2428(9) -0.4221(6) 0.3582(5) 0.112(3) Uani 1 1 d U A .
H79C H -0.1649 -0.3931 0.3928 0.154(15) Uiso 1 1 calc R . .
H79B H -0.2057 -0.4710 0.3224 0.154(15) Uiso 1 1 calc R . .
H79A H -0.3181 -0.4401 0.3801 0.154(15) Uiso 1 1 calc R . .
C21 C 0.3021(6) -0.3140(3) 0.1641(3) 0.0635(13) Uani 1 1 d . . .
H20C H 0.2620 -0.2634 0.1609 0.060(6) Uiso 1 1 calc R . .
H20B H 0.3889 -0.3277 0.1391 0.060(6) Uiso 1 1 calc R . .
H20A H 0.3261 -0.3045 0.2124 0.060(6) Uiso 1 1 calc R . .
C22 C 0.1398(6) -0.3858(3) 0.0657(2) 0.0580(11) Uani 1 1 d . . .
H25C H 0.1027 -0.3311 0.0709 0.060(6) Uiso 1 1 calc R . .
H25B H 0.0625 -0.4285 0.0467 0.060(6) Uiso 1 1 calc R . .
H25A H 0.2171 -0.3992 0.0345 0.060(6) Uiso 1 1 calc R . .
C23 C 0.2649(5) -0.4625(3) 0.1279(3) 0.0549(11) Uani 1 1 d . . .
H95B H 0.3217 -0.4540 0.1714 0.066 Uiso 1 1 calc R . .
H95A H 0.3315 -0.4775 0.0909 0.066 Uiso 1 1 calc R . .
C24 C 0.1571(5) -0.5334(3) 0.1123(3) 0.0569(11) Uani 1 1 d . . .
H21B H 0.1027 -0.5435 0.0678 0.068 Uiso 1 1 calc R . .
H21A H 0.2081 -0.5849 0.1080 0.068 Uiso 1 1 calc R . .
C25 C 0.1246(7) -0.5308(3) 0.2257(3) 0.0693(14) Uani 1 1 d . . .
H41C H 0.0565 -0.5210 0.2610 0.088(8) Uiso 1 1 calc R . .
H41B H 0.2087 -0.4931 0.2450 0.088(8) Uiso 1 1 calc R . .
H41A H 0.1544 -0.5889 0.2100 0.088(8) Uiso 1 1 calc R . .
C26 C -0.0742(7) -0.5685(4) 0.1392(4) 0.0795(16) Uani 1 1 d . . .
H48C H -0.1435 -0.5547 0.1744 0.088(8) Uiso 1 1 calc R . .
H48B H -0.0493 -0.6272 0.1257 0.088(8) Uiso 1 1 calc R . .
H48A H -0.1164 -0.5594 0.0990 0.088(8) Uiso 1 1 calc R . .
C27 C -0.5303(12) 0.1838(5) 0.4198(4) 0.120(3) Uani 1 1 d . . .
H70B H -0.4343 0.1722 0.4301 0.144 Uiso 1 1 calc R . .
H70A H -0.6001 0.1902 0.4519 0.144 Uiso 1 1 calc R . .
C28 C -0.5958(5) 0.3041(3) 0.3753(3) 0.0609(12) Uani 1 1 d . . .
C29 C -0.5824(7) 0.3397(3) 0.3280(3) 0.0752(15) Uani 1 1 d . . .
H46A H -0.5553 0.3075 0.2832 0.090 Uiso 1 1 calc R . .
C30 C -0.6102(9) 0.4261(5) 0.3478(5) 0.105(3) Uani 1 1 d . . .
H68A H -0.6038 0.4531 0.3164 0.126 Uiso 1 1 calc R . .
C31 C -0.6474(11) 0.4702(5) 0.4150(7) 0.134(4) Uani 1 1 d . . .
H80A H -0.6650 0.5282 0.4296 0.161 Uiso 1 1 calc R . .
C32 C -0.6584(11) 0.4323(6) 0.4590(5) 0.122(3) Uani 1 1 d . . .
H75A H -0.6838 0.4637 0.5043 0.147 Uiso 1 1 calc R . .
C33 C -0.6342(7) 0.3511(4) 0.4402(3) 0.0835(18) Uani 1 1 d . . .
H40A H -0.6437 0.3253 0.4722 0.100 Uiso 1 1 calc R . .
C34 C -0.1670(7) 0.0887(4) 0.0706(3) 0.0735(15) Uani 1 1 d . . .
H27B H -0.2183 0.0385 0.0641 0.088 Uiso 1 1 calc R . .
H27A H -0.1095 0.0910 0.0360 0.088 Uiso 1 1 calc R . .
C35 C -0.2924(5) 0.2379(3) 0.1126(2) 0.0482(10) Uani 1 1 d . . .
C36 C -0.2952(6) 0.2346(3) 0.0459(3) 0.0595(12) Uani 1 1 d . . .
H26A H -0.2379 0.1959 0.0138 0.071 Uiso 1 1 calc R . .
C37 C -0.3809(7) 0.2874(4) 0.0255(3) 0.0755(16) Uani 1 1 d . . .
H43A H -0.3841 0.2832 -0.0208 0.091 Uiso 1 1 calc R . .
C38 C -0.4621(7) 0.3464(3) 0.0722(4) 0.0796(18) Uani 1 1 d . . .
H33A H -0.5212 0.3824 0.0583 0.096 Uiso 1 1 calc R . .
C39 C -0.4551(6) 0.3515(3) 0.1385(4) 0.0776(17) Uani 1 1 d . . .
H37A H -0.5071 0.3930 0.1713 0.093 Uiso 1 1 calc R . .
C40 C -0.3729(5) 0.2966(3) 0.1592(3) 0.0595(12) Uani 1 1 d . . .
H19A H -0.3725 0.2998 0.2051 0.071 Uiso 1 1 calc R . .
C41 C -0.7496(6) 0.1862(3) 0.1647(3) 0.0688(14) Uani 1 1 d . . .
H38C H -0.7039 0.2384 0.1674 0.083 Uiso 1 1 calc R . .
H38B H -0.7710 0.1910 0.2109 0.083 Uiso 1 1 calc R . .
H38A H -0.8388 0.1750 0.1351 0.083 Uiso 1 1 calc R . .
C42 C -0.6177(6) 0.1123(3) 0.0673(3) 0.0640(12) Uani 1 1 d . . .
H36C H -0.5783 0.1666 0.0712 0.077 Uiso 1 1 calc R . .
H36B H -0.7052 0.0980 0.0363 0.077 Uiso 1 1 calc R . .
H36A H -0.5471 0.0694 0.0489 0.077 Uiso 1 1 calc R . .
C43 C -0.7229(5) 0.0379(3) 0.1304(3) 0.0622(12) Uani 1 1 d . . .
H30B H -0.8010 0.0220 0.0933 0.075 Uiso 1 1 calc R . .
H30A H -0.7662 0.0466 0.1740 0.075 Uiso 1 1 calc R . .
C44 C -0.6191(6) -0.0325(3) 0.1155(3) 0.0611(12) Uani 1 1 d . . .
H31B H -0.6713 -0.0844 0.1110 0.073 Uiso 1 1 calc R . .
H31A H -0.5776 -0.0424 0.0714 0.073 Uiso 1 1 calc R . .
C45 C -0.5508(8) -0.0284(3) 0.2296(3) 0.0770(16) Uani 1 1 d . . .
H35C H -0.4735 -0.0125 0.2664 0.092 Uiso 1 1 calc R . .
H35B H -0.5761 -0.0879 0.2154 0.092 Uiso 1 1 calc R . .
H35A H -0.6348 0.0047 0.2462 0.092 Uiso 1 1 calc R . .
C46 C -0.3807(7) -0.0670(4) 0.1436(4) 0.0825(17) Uani 1 1 d . . .
H52C H -0.3039 -0.0557 0.1802 0.099 Uiso 1 1 calc R . .
H52B H -0.3448 -0.0551 0.1056 0.099 Uiso 1 1 calc R . .
H52A H -0.4127 -0.1258 0.1270 0.099 Uiso 1 1 calc R . .
C47 C -0.0135(8) 0.0850(5) 0.2755(4) 0.100(2) Uani 1 1 d DU B .
H49C H -0.0631 0.0311 0.2494 0.120 Uiso 1 1 calc R . .
H49B H 0.0812 0.0757 0.2937 0.120 Uiso 1 1 calc R . .
H49A H -0.0024 0.1153 0.2452 0.120 Uiso 1 1 calc R . .
C48 C -0.1578(9) 0.0801(6) 0.3623(5) 0.114(3) Uani 1 1 d U B .
H76C H -0.2218 0.1128 0.3969 0.137 Uiso 1 1 calc R . .
H76B H -0.0809 0.0585 0.3842 0.137 Uiso 1 1 calc R . .
H76A H -0.2122 0.0333 0.3267 0.137 Uiso 1 1 calc R . .
C49 C -0.038(2) 0.1994(11) 0.3945(7) 0.069(4) Uani 0.46(3) 1 d PU B 1
H49D H -0.1036 0.2047 0.4307 0.083 Uiso 0.46(3) 1 calc PR B 1
H49E H 0.0550 0.1816 0.4085 0.083 Uiso 0.46(3) 1 calc PR B 1
C50 C -0.017(4) 0.281(2) 0.3930(16) 0.096(7) Uani 0.46(3) 1 d PU B 1
H50A H 0.0757 0.2818 0.3729 0.116 Uiso 0.46(3) 1 calc PR B 1
H50B H -0.0067 0.3221 0.4410 0.116 Uiso 0.46(3) 1 calc PR B 1
C49' C 0.015(3) 0.2035(10) 0.3693(17) 0.114(7) Uani 0.54(3) 1 d PDU B 2
H49F H 0.0248 0.2085 0.4176 0.137 Uiso 0.54(3) 1 calc PR B 2
H49G H 0.1081 0.1839 0.3500 0.137 Uiso 0.54(3) 1 calc PR B 2
C50' C 0.003(2) 0.2732(16) 0.3706(16) 0.092(5) Uani 0.54(3) 1 d PDU B 2
H50C H 0.0730 0.2793 0.3397 0.111 Uiso 0.54(3) 1 calc PR B 2
H50D H 0.0379 0.3110 0.4176 0.111 Uiso 0.54(3) 1 calc PR B 2
C51 C -0.0810(11) 0.3551(5) 0.3136(4) 0.116(3) Uani 1 1 d U B .
H51C H -0.1559 0.3924 0.3091 0.139 Uiso 1 1 calc R . .
H51B H -0.0611 0.3152 0.2679 0.139 Uiso 1 1 calc R . .
H51A H 0.0064 0.3881 0.3365 0.139 Uiso 1 1 calc R . .
C52 C -0.2064(8) 0.3654(4) 0.4105(4) 0.103(2) Uani 1 1 d U B .
H56C H -0.2934 0.3831 0.3919 0.124 Uiso 1 1 calc R . .
H56B H -0.1451 0.4146 0.4376 0.124 Uiso 1 1 calc R . .
H56A H -0.2327 0.3362 0.4398 0.124 Uiso 1 1 calc R . .
N1 N -0.3020(5) -0.3658(3) 0.3276(2) 0.0653(10) Uani 1 1 d DU . .
N2 N -0.2389(6) -0.1891(3) 0.3605(3) 0.0776(13) Uani 1 1 d DU . .
N3 N 0.1962(4) -0.3837(2) 0.13389(19) 0.0488(8) Uani 1 1 d . . .
N4 N 0.0555(4) -0.5149(2) 0.16708(19) 0.0509(9) Uani 1 1 d . . .
N5 N -0.6518(4) 0.1167(2) 0.1358(2) 0.0526(9) Uani 1 1 d . . .
N6 N -0.5026(4) -0.0129(2) 0.1706(2) 0.0546(9) Uani 1 1 d . . .
N7 N -0.0959(5) 0.1332(2) 0.3313(2) 0.0580(9) Uani 1 1 d U . .
N8 N -0.1295(5) 0.3097(2) 0.3543(2) 0.0616(10) Uani 1 1 d U . .
O1 O -0.1573(3) -0.3347(2) 0.19746(16) 0.0569(8) Uani 1 1 d . . .
O2 O 0.0538(3) -0.3235(2) 0.29439(16) 0.0598(8) Uani 1 1 d . . .
O3 O -0.4561(4) 0.1814(2) 0.29643(17) 0.0630(9) Uani 1 1 d . . .
O4 O -0.2751(3) 0.1633(2) 0.19683(16) 0.0566(8) Uani 1 1 d . . .
S1 S -0.27306(12) -0.32519(7) 0.14331(6) 0.0515(3) Uani 1 1 d . A .
S2 S 0.17943(14) -0.31673(8) 0.34994(7) 0.0649(4) Uani 1 1 d . A .
S3 S -0.57464(15) 0.19251(9) 0.34788(7) 0.0663(4) Uani 1 1 d . B .
S4 S -0.17785(12) 0.17161(7) 0.14175(6) 0.0528(3) Uani 1 1 d . B .
Li1 Li -0.1458(8) -0.3022(4) 0.2933(4) 0.0501(15) Uani 1 1 d U A .
Li2 Li 0.0257(7) -0.3819(4) 0.1987(4) 0.0462(15) Uani 1 1 d . A .
Li3 Li -0.4604(8) 0.1192(4) 0.1997(4) 0.0503(16) Uani 1 1 d . B .
Li4 Li -0.2539(8) 0.1983(4) 0.2940(4) 0.0522(15) Uani 1 1 d DU B .


_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
C1 S1 1.660(5) . ?
C1 H39B 0.9500 . ?
C1 H39A 0.9500 . ?
C2 C3 1.385(6) . ?
C2 C7 1.399(7) . ?
C2 S1 1.809(5) . ?
C3 C4 1.378(8) . ?
C3 H28A 0.9500 . ?
C4 C5 1.349(9) . ?
C4 H34A 0.9500 . ?
C5 C6 1.377(9) . ?
C5 H47A 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H32A 0.9500 . ?
C7 H22A 0.9500 . ?
C8 S2 1.606(7) . ?
C8 H66B 0.9500 . ?
C8 H66A 0.9500 . ?
C9 C10 1.375(8) . ?
C9 C14 1.382(8) . ?
C9 S2 1.817(5) . ?
C10 C11 1.406(10) . ?
C10 H60A 0.9500 . ?
C11 C12 1.387(13) . ?
C11 H64A 0.9500 . ?
C12 C13 1.325(13) . ?
C12 H69A 0.9500 . ?
C13 C14 1.368(10) . ?
C13 H61A 0.9500 . ?
C14 H42A 0.9500 . ?
C15 N2 1.440(11) . ?
C15 H67C 0.9800 . ?
C15 H67B 0.9800 . ?
C15 H67A 0.9800 . ?
C16 N2 1.439(9) . ?
C16 H73C 0.9800 . ?
C16 H73B 0.9800 . ?
C16 H73A 0.9800 . ?
C17 C18 1.388(15) . ?
C17 N2 1.449(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N1 1.442(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17' C18' 1.372(16) . ?
C17' N2 1.473(14) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' N1 1.453(14) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19 N1 1.467(8) . ?
C19 H58C 0.9800 . ?
C19 H58B 0.9800 . ?
C19 H58A 0.9800 . ?
C20 N1 1.455(8) . ?
C20 H79C 0.9800 . ?
C20 H79B 0.9800 . ?
C20 H79A 0.9800 . ?
C21 N3 1.470(6) . ?
C21 H20C 0.9800 . ?
C21 H20B 0.9800 . ?
C21 H20A 0.9800 . ?
C22 N3 1.487(6) . ?
C22 H25C 0.9800 . ?
C22 H25B 0.9800 . ?
C22 H25A 0.9800 . ?
C23 N3 1.476(6) . ?
C23 C24 1.506(7) . ?
C23 H95B 0.9900 . ?
C23 H95A 0.9900 . ?
C24 N4 1.489(6) . ?
C24 H21B 0.9900 . ?
C24 H21A 0.9900 . ?
C25 N4 1.477(6) . ?
C25 H41C 0.9800 . ?
C25 H41B 0.9800 . ?
C25 H41A 0.9800 . ?
C26 N4 1.468(7) . ?
C26 H48C 0.9800 . ?
C26 H48B 0.9800 . ?
C26 H48A 0.9800 . ?
C27 S3 1.611(8) . ?
C27 H70B 0.9500 . ?
C27 H70A 0.9500 . ?
C28 C29 1.371(8) . ?
C28 C33 1.376(8) . ?
C28 S3 1.811(5) . ?
C29 C30 1.423(10) . ?
C29 H46A 0.9500 . ?
C30 C31 1.401(14) . ?
C30 H68A 0.9500 . ?
C31 C32 1.336(15) . ?
C31 H80A 0.9500 . ?
C32 C33 1.333(11) . ?
C32 H75A 0.9500 . ?
C33 H40A 0.9500 . ?
C34 S4 1.645(6) . ?
C34 H27B 0.9500 . ?
C34 H27A 0.9500 . ?
C35 C40 1.384(7) . ?
C35 C36 1.387(7) . ?
C35 S4 1.819(5) . ?
C36 C37 1.388(8) . ?
C36 H26A 0.9500 . ?
C37 C38 1.391(10) . ?
C37 H43A 0.9500 . ?
C38 C39 1.366(9) . ?
C38 H33A 0.9500 . ?
C39 C40 1.400(8) . ?
C39 H37A 0.9500 . ?
C40 H19A 0.9500 . ?
C41 N5 1.478(6) . ?
C41 H38C 0.9800 . ?
C41 H38B 0.9800 . ?
C41 H38A 0.9800 . ?
C42 N5 1.478(6) . ?
C42 H36C 0.9800 . ?
C42 H36B 0.9800 . ?
C42 H36A 0.9800 . ?
C43 N5 1.478(6) . ?
C43 C44 1.514(7) . ?
C43 H30B 0.9900 . ?
C43 H30A 0.9900 . ?
C44 N6 1.476(6) . ?
C44 H31B 0.9900 . ?
C44 H31A 0.9900 . ?
C45 N6 1.468(7) . ?
C45 H35C 0.9800 . ?
C45 H35B 0.9800 . ?
C45 H35A 0.9800 . ?
C46 N6 1.482(7) . ?
C46 H52C 0.9800 . ?
C46 H52B 0.9800 . ?
C46 H52A 0.9800 . ?
C47 N7 1.436(8) . ?
C47 H49C 0.9800 . ?
C47 H49B 0.9800 . ?
C47 H49A 0.9800 . ?
C48 N7 1.455(8) . ?
C48 H76C 0.9800 . ?
C48 H76B 0.9800 . ?
C48 H76A 0.9800 . ?
C49 C50 1.44(4) . ?
C49 N7 1.454(16) . ?
C49 H49D 0.9900 . ?
C49 H49E 0.9900 . ?
C50 N8 1.49(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49' C50' 1.20(3) . ?
C49' N7 1.529(16) . ?
C49' H49F 0.9900 . ?
C49' H49G 0.9900 . ?
C50' N8 1.47(2) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51 N8 1.460(8) . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C52 N8 1.451(8) . ?
C52 H56C 0.9800 . ?
C52 H56B 0.9800 . ?
C52 H56A 0.9800 . ?
N1 Li1 2.148(8) . ?
N2 Li1 2.162(8) . ?
N3 Li2 2.165(8) . ?
N4 Li2 2.167(8) . ?
N5 Li3 2.157(8) . ?
N6 Li3 2.158(8) . ?
N7 Li4 2.150(8) . ?
N8 Li4 2.145(8) . ?
O1 S1 1.576(3) . ?
O1 Li1 1.878(8) . ?
O1 Li2 1.904(8) . ?
O2 S2 1.574(3) . ?
O2 Li2 1.882(8) . ?
O2 Li1 1.906(8) . ?
O3 S3 1.568(3) . ?
O3 Li3 1.909(8) . ?
O3 Li4 1.920(9) . ?
O4 S4 1.573(3) . ?
O4 Li4 1.900(8) . ?
O4 Li3 1.906(8) . ?
Li1 Li2 2.614(10) . ?
Li3 Li4 2.634(11) . ?

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
S1 C1 H39B 120.0 . . ?
S1 C1 H39A 120.0 . . ?
H39B C1 H39A 120.0 . . ?
C3 C2 C7 117.9(4) . . ?
C3 C2 S1 123.1(4) . . ?
C7 C2 S1 118.9(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H28A 119.6 . . ?
C2 C3 H28A 119.6 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H34A 119.3 . . ?
C3 C4 H34A 119.3 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H47A 120.4 . . ?
C6 C5 H47A 120.4 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H32A 119.5 . . ?
C7 C6 H32A 119.5 . . ?
C6 C7 C2 119.8(5) . . ?
C6 C7 H22A 120.1 . . ?
C2 C7 H22A 120.1 . . ?
S2 C8 H66B 120.0 . . ?
S2 C8 H66A 120.0 . . ?
H66B C8 H66A 120.0 . . ?
C10 C9 C14 119.7(6) . . ?
C10 C9 S2 120.3(4) . . ?
C14 C9 S2 119.8(5) . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H60A 120.3 . . ?
C11 C10 H60A 120.3 . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 H64A 120.9 . . ?
C10 C11 H64A 120.9 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H69A 119.2 . . ?
C11 C12 H69A 119.2 . . ?
C12 C13 C14 120.6(8) . . ?
C12 C13 H61A 119.7 . . ?
C14 C13 H61A 119.7 . . ?
C13 C14 C9 120.3(7) . . ?
C13 C14 H42A 119.9 . . ?
C9 C14 H42A 119.9 . . ?
N2 C15 H67C 109.5 . . ?
N2 C15 H67B 109.5 . . ?
H67C C15 H67B 109.5 . . ?
N2 C15 H67A 109.5 . . ?
H67C C15 H67A 109.5 . . ?
H67B C15 H67A 109.5 . . ?
N2 C16 H73C 109.5 . . ?
N2 C16 H73B 109.5 . . ?
H73C C16 H73B 109.5 . . ?
N2 C16 H73A 109.5 . . ?
H73C C16 H73A 109.5 . . ?
H73B C16 H73A 109.5 . . ?
C18 C17 N2 120.2(13) . . ?
C18 C17 H17A 107.3 . . ?
N2 C17 H17A 107.3 . . ?
C18 C17 H17B 107.3 . . ?
N2 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C17 C18 N1 122.2(12) . . ?
C17 C18 H18A 106.8 . . ?
N1 C18 H18A 106.8 . . ?
C17 C18 H18B 106.8 . . ?
N1 C18 H18B 106.8 . . ?
H18A C18 H18B 106.6 . . ?
C18' C17' N2 125.4(16) . . ?
C18' C17' H17C 106.0 . . ?
N2 C17' H17C 106.0 . . ?
C18' C17' H17D 106.0 . . ?
N2 C17' H17D 106.0 . . ?
H17C C17' H17D 106.3 . . ?
C17' C18' N1 117.0(15) . . ?
C17' C18' H18C 108.0 . . ?
N1 C18' H18C 108.0 . . ?
C17' C18' H18D 108.1 . . ?
N1 C18' H18D 108.1 . . ?
H18C C18' H18D 107.3 . . ?
N1 C19 H58C 109.5 . . ?
N1 C19 H58B 109.5 . . ?
H58C C19 H58B 109.5 . . ?
N1 C19 H58A 109.5 . . ?
H58C C19 H58A 109.5 . . ?
H58B C19 H58A 109.5 . . ?
N1 C20 H79C 109.5 . . ?
N1 C20 H79B 109.5 . . ?
H79C C20 H79B 109.5 . . ?
N1 C20 H79A 109.5 . . ?
H79C C20 H79A 109.5 . . ?
H79B C20 H79A 109.5 . . ?
N3 C21 H20C 109.5 . . ?
N3 C21 H20B 109.5 . . ?
H20C C21 H20B 109.5 . . ?
N3 C21 H20A 109.5 . . ?
H20C C21 H20A 109.5 . . ?
H20B C21 H20A 109.5 . . ?
N3 C22 H25C 109.5 . . ?
N3 C22 H25B 109.5 . . ?
H25C C22 H25B 109.5 . . ?
N3 C22 H25A 109.5 . . ?
H25C C22 H25A 109.5 . . ?
H25B C22 H25A 109.5 . . ?
N3 C23 C24 112.3(4) . . ?
N3 C23 H95B 109.1 . . ?
C24 C23 H95B 109.1 . . ?
N3 C23 H95A 109.1 . . ?
C24 C23 H95A 109.1 . . ?
H95B C23 H95A 107.9 . . ?
N4 C24 C23 111.5(4) . . ?
N4 C24 H21B 109.3 . . ?
C23 C24 H21B 109.3 . . ?
N4 C24 H21A 109.3 . . ?
C23 C24 H21A 109.3 . . ?
H21B C24 H21A 108.0 . . ?
N4 C25 H41C 109.5 . . ?
N4 C25 H41B 109.5 . . ?
H41C C25 H41B 109.5 . . ?
N4 C25 H41A 109.5 . . ?
H41C C25 H41A 109.5 . . ?
H41B C25 H41A 109.5 . . ?
N4 C26 H48C 109.5 . . ?
N4 C26 H48B 109.5 . . ?
H48C C26 H48B 109.5 . . ?
N4 C26 H48A 109.5 . . ?
H48C C26 H48A 109.5 . . ?
H48B C26 H48A 109.5 . . ?
S3 C27 H70B 120.0 . . ?
S3 C27 H70A 120.0 . . ?
H70B C27 H70A 120.0 . . ?
C29 C28 C33 120.6(6) . . ?
C29 C28 S3 118.2(4) . . ?
C33 C28 S3 121.0(5) . . ?
C28 C29 C30 118.4(7) . . ?
C28 C29 H46A 120.8 . . ?
C30 C29 H46A 120.8 . . ?
C31 C30 C29 117.8(8) . . ?
C31 C30 H68A 121.1 . . ?
C29 C30 H68A 121.1 . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H80A 119.4 . . ?
C30 C31 H80A 119.4 . . ?
C33 C32 C31 120.9(8) . . ?
C33 C32 H75A 119.6 . . ?
C31 C32 H75A 119.6 . . ?
C32 C33 C28 121.0(8) . . ?
C32 C33 H40A 119.5 . . ?
C28 C33 H40A 119.5 . . ?
S4 C34 H27B 120.0 . . ?
S4 C34 H27A 120.0 . . ?
H27B C34 H27A 120.0 . . ?
C40 C35 C36 118.8(5) . . ?
C40 C35 S4 119.3(4) . . ?
C36 C35 S4 121.9(4) . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H26A 119.7 . . ?
C37 C36 H26A 119.7 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H43A 119.8 . . ?
C38 C37 H43A 119.8 . . ?
C39 C38 C37 118.7(5) . . ?
C39 C38 H33A 120.7 . . ?
C37 C38 H33A 120.7 . . ?
C38 C39 C40 121.3(5) . . ?
C38 C39 H37A 119.3 . . ?
C40 C39 H37A 119.3 . . ?
C35 C40 C39 120.0(5) . . ?
C35 C40 H19A 120.0 . . ?
C39 C40 H19A 120.0 . . ?
N5 C41 H38C 109.5 . . ?
N5 C41 H38B 109.5 . . ?
H38C C41 H38B 109.5 . . ?
N5 C41 H38A 109.5 . . ?
H38C C41 H38A 109.5 . . ?
H38B C41 H38A 109.5 . . ?
N5 C42 H36C 109.5 . . ?
N5 C42 H36B 109.5 . . ?
H36C C42 H36B 109.5 . . ?
N5 C42 H36A 109.5 . . ?
H36C C42 H36A 109.5 . . ?
H36B C42 H36A 109.5 . . ?
N5 C43 C44 111.9(4) . . ?
N5 C43 H30B 109.2 . . ?
C44 C43 H30B 109.2 . . ?
N5 C43 H30A 109.2 . . ?
C44 C43 H30A 109.2 . . ?
H30B C43 H30A 107.9 . . ?
N6 C44 C43 111.3(4) . . ?
N6 C44 H31B 109.4 . . ?
C43 C44 H31B 109.4 . . ?
N6 C44 H31A 109.4 . . ?
C43 C44 H31A 109.4 . . ?
H31B C44 H31A 108.0 . . ?
N6 C45 H35C 109.5 . . ?
N6 C45 H35B 109.5 . . ?
H35C C45 H35B 109.5 . . ?
N6 C45 H35A 109.5 . . ?
H35C C45 H35A 109.5 . . ?
H35B C45 H35A 109.5 . . ?
N6 C46 H52C 109.5 . . ?
N6 C46 H52B 109.5 . . ?
H52C C46 H52B 109.5 . . ?
N6 C46 H52A 109.5 . . ?
H52C C46 H52A 109.5 . . ?
H52B C46 H52A 109.5 . . ?
N7 C47 H49C 109.5 . . ?
N7 C47 H49B 109.5 . . ?
H49C C47 H49B 109.5 . . ?
N7 C47 H49A 109.5 . . ?
H49C C47 H49A 109.5 . . ?
H49B C47 H49A 109.5 . . ?
N7 C48 H76C 109.5 . . ?
N7 C48 H76B 109.5 . . ?
H76C C48 H76B 109.5 . . ?
N7 C48 H76A 109.5 . . ?
H76C C48 H76A 109.5 . . ?
H76B C48 H76A 109.5 . . ?
C50 C49 N7 117.3(15) . . ?
C50 C49 H49D 108.0 . . ?
N7 C49 H49D 108.0 . . ?
C50 C49 H49E 108.0 . . ?
N7 C49 H49E 108.0 . . ?
H49D C49 H49E 107.2 . . ?
C49 C50 N8 117(2) . . ?
C49 C50 H50A 108.0 . . ?
N8 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
N8 C50 H50B 108.0 . . ?
H50A C50 H50B 107.3 . . ?
C50' C49' N7 122.5(17) . . ?
C50' C49' H49F 106.7 . . ?
N7 C49' H49F 106.7 . . ?
C50' C49' H49G 106.7 . . ?
N7 C49' H49G 106.7 . . ?
H49F C49' H49G 106.6 . . ?
C49' C50' N8 127(2) . . ?
C49' C50' H50C 105.6 . . ?
N8 C50' H50C 105.6 . . ?
C49' C50' H50D 105.6 . . ?
N8 C50' H50D 105.6 . . ?
H50C C50' H50D 106.1 . . ?
N8 C51 H51C 109.5 . . ?
N8 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
N8 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
N8 C52 H56C 109.5 . . ?
N8 C52 H56B 109.5 . . ?
H56C C52 H56B 109.5 . . ?
N8 C52 H56A 109.5 . . ?
H56C C52 H56A 109.5 . . ?
H56B C52 H56A 109.5 . . ?
C18 N1 C18' 29.1(9) . . ?
C18 N1 C20 98.5(10) . . ?
C18' N1 C20 120.1(13) . . ?
C18 N1 C19 123.0(12) . . ?
C18' N1 C19 95.2(12) . . ?
C20 N1 C19 110.2(6) . . ?
C18 N1 Li1 102.6(7) . . ?
C18' N1 Li1 106.7(8) . . ?
C20 N1 Li1 114.8(4) . . ?
C19 N1 Li1 107.8(4) . . ?
C16 N2 C15 108.4(7) . . ?
C16 N2 C17 120.4(13) . . ?
C15 N2 C17 98.3(13) . . ?
C16 N2 C17' 98.0(11) . . ?
C15 N2 C17' 124.3(13) . . ?
C17 N2 C17' 28.2(12) . . ?
C16 N2 Li1 110.6(5) . . ?
C15 N2 Li1 114.2(5) . . ?
C17 N2 Li1 104.6(8) . . ?
C17' N2 Li1 100.0(9) . . ?
C21 N3 C23 109.3(4) . . ?
C21 N3 C22 108.3(4) . . ?
C23 N3 C22 111.5(4) . . ?
C21 N3 Li2 114.6(4) . . ?
C23 N3 Li2 101.0(3) . . ?
C22 N3 Li2 111.9(3) . . ?
C26 N4 C25 110.3(4) . . ?
C26 N4 C24 109.1(4) . . ?
C25 N4 C24 109.3(4) . . ?
C26 N4 Li2 115.8(4) . . ?
C25 N4 Li2 108.6(3) . . ?
C24 N4 Li2 103.5(3) . . ?
C41 N5 C42 108.5(4) . . ?
C41 N5 C43 109.1(4) . . ?
C42 N5 C43 110.5(4) . . ?
C41 N5 Li3 116.0(4) . . ?
C42 N5 Li3 111.6(4) . . ?
C43 N5 Li3 101.0(3) . . ?
C45 N6 C44 110.8(4) . . ?
C45 N6 C46 108.8(4) . . ?
C44 N6 C46 108.8(4) . . ?
C45 N6 Li3 109.6(4) . . ?
C44 N6 Li3 103.3(3) . . ?
C46 N6 Li3 115.3(4) . . ?
C47 N7 C49 125.2(10) . . ?
C47 N7 C48 110.6(6) . . ?
C49 N7 C48 97.6(10) . . ?
C47 N7 C49' 98.2(15) . . ?
C49 N7 C49' 30.1(11) . . ?
C48 N7 C49' 123.5(14) . . ?
C47 N7 Li4 108.6(4) . . ?
C49 N7 Li4 101.4(7) . . ?
C48 N7 Li4 113.1(4) . . ?
C49' N7 Li4 101.1(7) . . ?
C52 N8 C51 109.4(6) . . ?
C52 N8 C50' 118.7(13) . . ?
C51 N8 C50' 103.0(14) . . ?
C52 N8 C50 100.7(14) . . ?
C51 N8 C50 117.0(16) . . ?
C50' N8 C50 19(2) . . ?
C52 N8 Li4 111.9(4) . . ?
C51 N8 Li4 113.0(4) . . ?
C50' N8 Li4 100.4(10) . . ?
C50 N8 Li4 104.2(14) . . ?
S1 O1 Li1 134.1(3) . . ?
S1 O1 Li2 138.5(3) . . ?
Li1 O1 Li2 87.4(3) . . ?
S2 O2 Li2 134.2(3) . . ?
S2 O2 Li1 137.0(3) . . ?
Li2 O2 Li1 87.3(3) . . ?
S3 O3 Li3 130.5(3) . . ?
S3 O3 Li4 141.7(3) . . ?
Li3 O3 Li4 86.9(3) . . ?
S4 O4 Li4 134.1(3) . . ?
S4 O4 Li3 138.3(3) . . ?
Li4 O4 Li3 87.6(3) . . ?
O1 S1 C1 116.9(3) . . ?
O1 S1 C2 98.61(19) . . ?
C1 S1 C2 101.3(2) . . ?
O2 S2 C8 117.9(3) . . ?
O2 S2 C9 97.9(2) . . ?
C8 S2 C9 102.0(3) . . ?
O3 S3 C27 118.3(4) . . ?
O3 S3 C28 99.0(2) . . ?
C27 S3 C28 101.6(4) . . ?
O4 S4 C34 117.3(3) . . ?
O4 S4 C35 98.04(19) . . ?
C34 S4 C35 102.1(3) . . ?
O1 Li1 O2 90.9(3) . . ?
O1 Li1 N1 113.2(4) . . ?
O2 Li1 N1 123.9(4) . . ?
O1 Li1 N2 122.3(4) . . ?
O2 Li1 N2 124.5(4) . . ?
N1 Li1 N2 85.1(3) . . ?
O1 Li1 Li2 46.7(2) . . ?
O2 Li1 Li2 46.0(2) . . ?
N1 Li1 Li2 122.5(4) . . ?
N2 Li1 Li2 152.0(4) . . ?
O2 Li2 O1 90.8(3) . . ?
O2 Li2 N3 119.9(4) . . ?
O1 Li2 N3 126.6(4) . . ?
O2 Li2 N4 113.0(4) . . ?
O1 Li2 N4 123.2(4) . . ?
N3 Li2 N4 85.9(3) . . ?
O2 Li2 Li1 46.7(2) . . ?
O1 Li2 Li1 45.9(2) . . ?
N3 Li2 Li1 151.6(4) . . ?
N4 Li2 Li1 121.8(3) . . ?
O4 Li3 O3 90.8(3) . . ?
O4 Li3 N5 127.5(4) . . ?
O3 Li3 N5 119.4(4) . . ?
O4 Li3 N6 122.0(4) . . ?
O3 Li3 N6 113.4(4) . . ?
N5 Li3 N6 86.2(3) . . ?
O4 Li3 Li4 46.1(2) . . ?
O3 Li3 Li4 46.7(3) . . ?
N5 Li3 Li4 152.3(4) . . ?
N6 Li3 Li4 120.7(4) . . ?
O4 Li4 O3 90.7(4) . . ?
O4 Li4 N8 119.8(4) . . ?
O3 Li4 N8 125.9(4) . . ?
O4 Li4 N7 114.7(4) . . ?
O3 Li4 N7 122.7(4) . . ?
N8 Li4 N7 86.0(3) . . ?
O4 Li4 Li3 46.3(3) . . ?
O3 Li4 Li3 46.4(3) . . ?
N8 Li4 Li3 151.1(4) . . ?
N7 Li4 Li3 122.3(3) . . ?

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
C7 C2 C3 C4 1.7(7) . . . . ?
S1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
S1 C2 C7 C6 -176.6(4) . . . . ?
C14 C9 C10 C11 0.3(9) . . . . ?
S2 C9 C10 C11 -174.4(5) . . . . ?
C9 C10 C11 C12 -1.9(10) . . . . ?
C10 C11 C12 C13 2.0(12) . . . . ?
C11 C12 C13 C14 -0.3(12) . . . . ?
C12 C13 C14 C9 -1.4(11) . . . . ?
C10 C9 C14 C13 1.4(9) . . . . ?
S2 C9 C14 C13 176.1(5) . . . . ?
N2 C17 C18 N1 -20(3) . . . . ?
N2 C17' C18' N1 -19(3) . . . . ?
N3 C23 C24 N4 -59.9(5) . . . . ?
C33 C28 C29 C30 -0.4(9) . . . . ?
S3 C28 C29 C30 175.1(5) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C30 C31 C32 C33 0.0(15) . . . . ?
C31 C32 C33 C28 0.7(14) . . . . ?
C29 C28 C33 C32 -0.5(10) . . . . ?
S3 C28 C33 C32 -175.8(6) . . . . ?
C40 C35 C36 C37 -2.1(7) . . . . ?
S4 C35 C36 C37 -178.4(4) . . . . ?
C35 C36 C37 C38 2.0(8) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C37 C38 C39 C40 -2.6(8) . . . . ?
C36 C35 C40 C39 -0.1(7) . . . . ?
S4 C35 C40 C39 176.2(4) . . . . ?
C38 C39 C40 C35 2.5(8) . . . . ?
N5 C43 C44 N6 60.6(6) . . . . ?
N7 C49 C50 N8 40(3) . . . . ?
N7 C49' C50' N8 17(4) . . . . ?
C17 C18 N1 C18' -76(3) . . . . ?
C17 C18 N1 C20 143.4(17) . . . . ?
C17 C18 N1 C19 -95.7(17) . . . . ?
C17 C18 N1 Li1 25.5(19) . . . . ?
C17' C18' N1 C18 85(3) . . . . ?
C17' C18' N1 C20 131.6(17) . . . . ?
C17' C18' N1 C19 -111.5(19) . . . . ?
C17' C18' N1 Li1 -1(2) . . . . ?
C18 C17 N2 C16 126.3(18) . . . . ?
C18 C17 N2 C15 -117(2) . . . . ?
C18 C17 N2 C17' 85(3) . . . . ?
C18 C17 N2 Li1 1(2) . . . . ?
C18' C17' N2 C16 140(2) . . . . ?
C18' C17' N2 C15 -102(2) . . . . ?
C18' C17' N2 C17 -75(3) . . . . ?
C18' C17' N2 Li1 27(2) . . . . ?
C24 C23 N3 C21 167.3(4) . . . . ?
C24 C23 N3 C22 -73.0(5) . . . . ?
C24 C23 N3 Li2 46.1(5) . . . . ?
C23 C24 N4 C26 159.4(4) . . . . ?
C23 C24 N4 C25 -79.9(5) . . . . ?
C23 C24 N4 Li2 35.7(5) . . . . ?
C44 C43 N5 C41 -168.0(5) . . . . ?
C44 C43 N5 C42 72.9(5) . . . . ?
C44 C43 N5 Li3 -45.3(5) . . . . ?
C43 C44 N6 C45 80.1(5) . . . . ?
C43 C44 N6 C46 -160.3(5) . . . . ?
C43 C44 N6 Li3 -37.3(5) . . . . ?
C50 C49 N7 C47 82.3(19) . . . . ?
C50 C49 N7 C48 -155.7(18) . . . . ?
C50 C49 N7 C49' 52(2) . . . . ?
C50 C49 N7 Li4 -40.3(19) . . . . ?
C50' C49' N7 C47 109(3) . . . . ?
C50' C49' N7 C49 -96(4) . . . . ?
C50' C49' N7 C48 -130(3) . . . . ?
C50' C49' N7 Li4 -2(3) . . . . ?
C49' C50' N8 C52 101(3) . . . . ?
C49' C50' N8 C51 -138(3) . . . . ?
C49' C50' N8 C50 83(8) . . . . ?
C49' C50' N8 Li4 -21(3) . . . . ?
C49 C50 N8 C52 101(2) . . . . ?
C49 C50 N8 C51 -140.2(19) . . . . ?
C49 C50 N8 C50' -95(7) . . . . ?
C49 C50 N8 Li4 -15(3) . . . . ?
Li1 O1 S1 C1 -136.8(4) . . . . ?
Li2 O1 S1 C1 42.5(5) . . . . ?
Li1 O1 S1 C2 115.8(4) . . . . ?
Li2 O1 S1 C2 -64.9(5) . . . . ?
C3 C2 S1 O1 149.8(4) . . . . ?
C7 C2 S1 O1 -34.0(4) . . . . ?
C3 C2 S1 C1 30.0(4) . . . . ?
C7 C2 S1 C1 -153.8(4) . . . . ?
Li2 O2 S2 C8 -133.7(5) . . . . ?
Li1 O2 S2 C8 27.0(6) . . . . ?
Li2 O2 S2 C9 118.2(4) . . . . ?
Li1 O2 S2 C9 -81.1(5) . . . . ?
C10 C9 S2 O2 -29.5(5) . . . . ?
C14 C9 S2 O2 155.8(4) . . . . ?
C10 C9 S2 C8 -150.4(5) . . . . ?
C14 C9 S2 C8 34.9(5) . . . . ?
Li3 O3 S3 C27 134.4(5) . . . . ?
Li4 O3 S3 C27 -31.1(7) . . . . ?
Li3 O3 S3 C28 -117.2(4) . . . . ?
Li4 O3 S3 C28 77.3(5) . . . . ?
C29 C28 S3 O3 35.2(5) . . . . ?
C33 C28 S3 O3 -149.3(5) . . . . ?
C29 C28 S3 C27 156.7(6) . . . . ?
C33 C28 S3 C27 -27.9(6) . . . . ?
Li4 O4 S4 C34 136.9(4) . . . . ?
Li3 O4 S4 C34 -45.1(5) . . . . ?
Li4 O4 S4 C35 -115.0(4) . . . . ?
Li3 O4 S4 C35 63.0(5) . . . . ?
C40 C35 S4 O4 34.0(4) . . . . ?
C36 C35 S4 O4 -149.7(4) . . . . ?
C40 C35 S4 C34 154.3(4) . . . . ?
C36 C35 S4 C34 -29.5(4) . . . . ?
S1 O1 Li1 O2 -166.2(3) . . . . ?
Li2 O1 Li1 O2 14.3(3) . . . . ?
S1 O1 Li1 N1 66.0(5) . . . . ?
Li2 O1 Li1 N1 -113.5(4) . . . . ?
S1 O1 Li1 N2 -33.4(7) . . . . ?
Li2 O1 Li1 N2 147.1(5) . . . . ?
S1 O1 Li1 Li2 179.5(5) . . . . ?
S2 O2 Li1 O1 179.3(3) . . . . ?
Li2 O2 Li1 O1 -14.4(3) . . . . ?
S2 O2 Li1 N1 -61.7(7) . . . . ?
Li2 O2 Li1 N1 104.6(5) . . . . ?
S2 O2 Li1 N2 48.0(7) . . . . ?
Li2 O2 Li1 N2 -145.7(5) . . . . ?
S2 O2 Li1 Li2 -166.3(5) . . . . ?
C18 N1 Li1 O1 -140.9(12) . . . . ?
C18' N1 Li1 O1 -111.1(14) . . . . ?
C20 N1 Li1 O1 113.3(6) . . . . ?
C19 N1 Li1 O1 -9.8(6) . . . . ?
C18 N1 Li1 O2 111.1(12) . . . . ?
C18' N1 Li1 O2 141.0(14) . . . . ?
C20 N1 Li1 O2 5.4(8) . . . . ?
C19 N1 Li1 O2 -117.8(6) . . . . ?
C18 N1 Li1 N2 -17.8(12) . . . . ?
C18' N1 Li1 N2 12.1(14) . . . . ?
C20 N1 Li1 N2 -123.5(6) . . . . ?
C19 N1 Li1 N2 113.3(5) . . . . ?
C18 N1 Li1 Li2 166.8(12) . . . . ?
C18' N1 Li1 Li2 -163.4(14) . . . . ?
C20 N1 Li1 Li2 61.0(7) . . . . ?
C19 N1 Li1 Li2 -62.1(6) . . . . ?
C16 N2 Li1 O1 -6.8(8) . . . . ?
C15 N2 Li1 O1 -129.4(7) . . . . ?
C17 N2 Li1 O1 124.3(15) . . . . ?
C17' N2 Li1 O1 95.7(13) . . . . ?
C16 N2 Li1 O2 110.4(7) . . . . ?
C15 N2 Li1 O2 -12.2(8) . . . . ?
C17 N2 Li1 O2 -118.5(15) . . . . ?
C17' N2 Li1 O2 -147.1(12) . . . . ?
C16 N2 Li1 N1 -121.3(6) . . . . ?
C15 N2 Li1 N1 116.2(7) . . . . ?
C17 N2 Li1 N1 9.8(15) . . . . ?
C17' N2 Li1 N1 -18.7(12) . . . . ?
C16 N2 Li1 Li2 50.6(11) . . . . ?
C15 N2 Li1 Li2 -71.9(11) . . . . ?
C17 N2 Li1 Li2 -178.3(16) . . . . ?
C17' N2 Li1 Li2 153.2(14) . . . . ?
S2 O2 Li2 O1 -178.8(3) . . . . ?
Li1 O2 Li2 O1 14.2(3) . . . . ?
S2 O2 Li2 N3 -44.7(6) . . . . ?
Li1 O2 Li2 N3 148.4(4) . . . . ?
S2 O2 Li2 N4 54.3(6) . . . . ?
Li1 O2 Li2 N4 -112.7(4) . . . . ?
S2 O2 Li2 Li1 166.9(5) . . . . ?
S1 O1 Li2 O2 166.1(3) . . . . ?
Li1 O1 Li2 O2 -14.5(3) . . . . ?
S1 O1 Li2 N3 36.9(7) . . . . ?
Li1 O1 Li2 N3 -143.6(5) . . . . ?
S1 O1 Li2 N4 -75.5(6) . . . . ?
Li1 O1 Li2 N4 104.0(4) . . . . ?
S1 O1 Li2 Li1 -179.5(5) . . . . ?
C21 N3 Li2 O2 -22.8(6) . . . . ?
C23 N3 Li2 O2 94.6(5) . . . . ?
C22 N3 Li2 O2 -146.7(4) . . . . ?
C21 N3 Li2 O1 93.8(5) . . . . ?
C23 N3 Li2 O1 -148.8(4) . . . . ?
C22 N3 Li2 O1 -30.0(6) . . . . ?
C21 N3 Li2 N4 -137.1(4) . . . . ?
C23 N3 Li2 N4 -19.7(3) . . . . ?
C22 N3 Li2 N4 99.1(3) . . . . ?
C21 N3 Li2 Li1 30.5(9) . . . . ?
C23 N3 Li2 Li1 147.8(8) . . . . ?
C22 N3 Li2 Li1 -93.4(8) . . . . ?
C26 N4 Li2 O2 111.7(5) . . . . ?
C25 N4 Li2 O2 -12.9(5) . . . . ?
C24 N4 Li2 O2 -129.0(4) . . . . ?
C26 N4 Li2 O1 4.5(6) . . . . ?
C25 N4 Li2 O1 -120.2(5) . . . . ?
C24 N4 Li2 O1 123.8(4) . . . . ?
C26 N4 Li2 N3 -127.4(4) . . . . ?
C25 N4 Li2 N3 107.9(4) . . . . ?
C24 N4 Li2 N3 -8.2(4) . . . . ?
C26 N4 Li2 Li1 59.5(6) . . . . ?
C25 N4 Li2 Li1 -65.2(5) . . . . ?
C24 N4 Li2 Li1 178.8(4) . . . . ?
O1 Li1 Li2 O2 160.0(5) . . . . ?
N1 Li1 Li2 O2 -107.7(5) . . . . ?
N2 Li1 Li2 O2 81.9(9) . . . . ?
O2 Li1 Li2 O1 -160.0(5) . . . . ?
N1 Li1 Li2 O1 92.4(5) . . . . ?
N2 Li1 Li2 O1 -78.0(9) . . . . ?
O1 Li1 Li2 N3 87.5(8) . . . . ?
O2 Li1 Li2 N3 -72.5(8) . . . . ?
N1 Li1 Li2 N3 179.8(6) . . . . ?
N2 Li1 Li2 N3 9.4(15) . . . . ?
O1 Li1 Li2 N4 -107.2(4) . . . . ?
O2 Li1 Li2 N4 92.8(4) . . . . ?
N1 Li1 Li2 N4 -14.8(6) . . . . ?
N2 Li1 Li2 N4 174.8(7) . . . . ?
S4 O4 Li3 O3 -163.5(3) . . . . ?
Li4 O4 Li3 O3 15.0(3) . . . . ?
S4 O4 Li3 N5 -34.4(7) . . . . ?
Li4 O4 Li3 N5 144.1(5) . . . . ?
S4 O4 Li3 N6 77.9(6) . . . . ?
Li4 O4 Li3 N6 -103.5(5) . . . . ?
S4 O4 Li3 Li4 -178.5(5) . . . . ?
S3 O3 Li3 O4 174.1(3) . . . . ?
Li4 O3 Li3 O4 -14.9(3) . . . . ?
S3 O3 Li3 N5 39.0(6) . . . . ?
Li4 O3 Li3 N5 -149.9(4) . . . . ?
S3 O3 Li3 N6 -60.2(5) . . . . ?
Li4 O3 Li3 N6 110.8(4) . . . . ?
S3 O3 Li3 Li4 -171.0(5) . . . . ?
C41 N5 Li3 O4 -95.4(6) . . . . ?
C42 N5 Li3 O4 29.5(6) . . . . ?
C43 N5 Li3 O4 146.9(5) . . . . ?
C41 N5 Li3 O3 21.6(6) . . . . ?
C42 N5 Li3 O3 146.5(4) . . . . ?
C43 N5 Li3 O3 -96.1(5) . . . . ?
C41 N5 Li3 N6 136.5(4) . . . . ?
C42 N5 Li3 N6 -98.7(4) . . . . ?
C43 N5 Li3 N6 18.7(4) . . . . ?
C41 N5 Li3 Li4 -30.0(10) . . . . ?
C42 N5 Li3 Li4 94.8(9) . . . . ?
C43 N5 Li3 Li4 -147.8(8) . . . . ?
C45 N6 Li3 O4 118.9(5) . . . . ?
C44 N6 Li3 O4 -123.0(5) . . . . ?
C46 N6 Li3 O4 -4.4(7) . . . . ?
C45 N6 Li3 O3 12.0(6) . . . . ?
C44 N6 Li3 O3 130.2(4) . . . . ?
C46 N6 Li3 O3 -111.2(5) . . . . ?
C45 N6 Li3 N5 -108.4(4) . . . . ?
C44 N6 Li3 N5 9.7(4) . . . . ?
C46 N6 Li3 N5 128.3(4) . . . . ?
C45 N6 Li3 Li4 64.3(6) . . . . ?
C44 N6 Li3 Li4 -177.5(4) . . . . ?
C46 N6 Li3 Li4 -58.9(6) . . . . ?
S4 O4 Li4 O3 163.7(3) . . . . ?
Li3 O4 Li4 O3 -14.9(3) . . . . ?
S4 O4 Li4 N8 30.6(6) . . . . ?
Li3 O4 Li4 N8 -148.0(4) . . . . ?
S4 O4 Li4 N7 -69.5(5) . . . . ?
Li3 O4 Li4 N7 111.9(4) . . . . ?
S4 O4 Li4 Li3 178.6(5) . . . . ?
S3 O3 Li4 O4 -176.1(4) . . . . ?
Li3 O3 Li4 O4 14.9(3) . . . . ?
S3 O3 Li4 N8 -47.6(7) . . . . ?
Li3 O3 Li4 N8 143.4(5) . . . . ?
S3 O3 Li4 N7 63.7(7) . . . . ?
Li3 O3 Li4 N7 -105.3(5) . . . . ?
S3 O3 Li4 Li3 169.0(6) . . . . ?
C52 N8 Li4 O4 129.8(6) . . . . ?
C51 N8 Li4 O4 5.7(7) . . . . ?
C50' N8 Li4 O4 -103.3(14) . . . . ?
C50 N8 Li4 O4 -122.3(16) . . . . ?
C52 N8 Li4 O3 14.2(7) . . . . ?
C51 N8 Li4 O3 -109.8(7) . . . . ?
C50' N8 Li4 O3 141.1(14) . . . . ?
C50 N8 Li4 O3 122.2(16) . . . . ?
C52 N8 Li4 N7 -113.9(5) . . . . ?
C51 N8 Li4 N7 122.0(6) . . . . ?
C50' N8 Li4 N7 13.0(14) . . . . ?
C50 N8 Li4 N7 -6.0(15) . . . . ?
C52 N8 Li4 Li3 77.4(10) . . . . ?
C51 N8 Li4 Li3 -46.6(11) . . . . ?
C50' N8 Li4 Li3 -155.6(15) . . . . ?
C50 N8 Li4 Li3 -174.6(17) . . . . ?
C47 N7 Li4 O4 11.3(6) . . . . ?
C49 N7 Li4 O4 144.7(10) . . . . ?
C48 N7 Li4 O4 -111.9(6) . . . . ?
C49' N7 Li4 O4 114.0(16) . . . . ?
C47 N7 Li4 O3 119.4(6) . . . . ?
C49 N7 Li4 O3 -107.2(10) . . . . ?
C48 N7 Li4 O3 -3.8(7) . . . . ?
C49' N7 Li4 O3 -137.9(16) . . . . ?
C47 N7 Li4 N8 -109.8(5) . . . . ?
C49 N7 Li4 N8 23.7(10) . . . . ?
C48 N7 Li4 N8 127.1(5) . . . . ?
C49' N7 Li4 N8 -7.0(16) . . . . ?
C47 N7 Li4 Li3 63.7(6) . . . . ?
C49 N7 Li4 Li3 -162.8(10) . . . . ?
C48 N7 Li4 Li3 -59.4(7) . . . . ?
C49' N7 Li4 Li3 166.5(16) . . . . ?
O3 Li3 Li4 O4 -159.1(5) . . . . ?
N5 Li3 Li4 O4 -89.2(9) . . . . ?
N6 Li3 Li4 O4 106.5(5) . . . . ?
O4 Li3 Li4 O3 159.1(5) . . . . ?
N5 Li3 Li4 O3 69.9(9) . . . . ?
N6 Li3 Li4 O3 -94.4(5) . . . . ?
O4 Li3 Li4 N8 71.9(8) . . . . ?
O3 Li3 Li4 N8 -87.2(9) . . . . ?
N5 Li3 Li4 N8 -17.3(15) . . . . ?
N6 Li3 Li4 N8 178.4(7) . . . . ?
O4 Li3 Li4 N7 -94.6(5) . . . . ?
O3 Li3 Li4 N7 106.3(5) . . . . ?
N5 Li3 Li4 N7 176.2(7) . . . . ?
N6 Li3 Li4 N7 11.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1014086'
#######################################################################
#
#                 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_b123

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 Li2 N4 O2 S2'
_chemical_formula_sum            'C28 H50 Li2 N4 O2 S2'
_chemical_formula_weight         552.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   19.731(3)
_cell_length_b                   9.3082(11)
_cell_length_c                   19.687(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.117(16)
_cell_angle_gamma                90.00
_cell_volume                     3349.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    2264
_cell_measurement_theta_min      4.0152
_cell_measurement_theta_max      63.8016


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 25
_diffrn_standards_interval_time  100
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14683
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.85
_diffrn_reflns_theta_max         60.00
_reflns_number_total             4817
_reflns_number_gt                2417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
Crystals of that compound were all weakly diffractive, which forced the use 
of sealed-tube Cu Ka radiation and a measurement at 110 K. Even in that 
case exposure times were comperatively large and the crystal did start to 
ice, for which reason data collection was limited to 120 degree in 2theta 
only. Most likely an intrinsic disorder is responsible for the weak 
diffractive properties. Eventually, data integration did reveal the presence 
of several domains, at least four individual ones, which did significantly 
overlap. Trials to increase the crystal-to-detector distance gave, however, 
no reasonable incoming intensities. Therefore, the original data set as 
reported here was used for refinement, taking thereby reflections of the 
major domain (ca. 40 % of all reflections).  No absorption correction 
was applied, although overlapping reflections were (partially) removed by 
finalizing the data set.

A number of atoms/group could be refined disordered on two positions with 
occupation factors as following: S1/C1 with 0.78vs.0.22; 
S2/C9 with 0.91vs.0.09; C19/20 with 0.36vs.0.64 and C23-26/N3 with 0.77vs.0.23. 
The thereby required restraints are given below. Trials to refine further atoms 
or even fragments as disordered gave, however, non-reliable results:

DFIX     1.580   0.020 S1 O1
DFIX     1.550   0.020 S1 C1
DFIX     1.800   0.020 S1 C2
DANG     3.300   0.040 S1 LI2
DANG     3.100   0.040 S1 LI1
DANG     2.800   0.040 S1 C3
DANG     2.800   0.040 S1 C7
DFIX     1.580   0.020 S1' O1
DFIX     1.550   0.020 S1' C1
DFIX     1.800   0.020 S1' C2
DANG     3.300   0.040 S1' LI2
DANG     3.100   0.040 S1' LI1
DANG     2.800   0.040 S1' C3
DANG     2.800   0.040 S1' C7
DFIX     1.580   0.020 S2 O2
DFIX     1.600   0.020 S2 C9
DFIX     1.800   0.020 S2 C10
DANG     2.780   0.040 S2 C15
DANG     2.780   0.040 S2 C11
DANG     3.300   0.040 S2 LI1
DANG     3.100   0.040 LI2 S2
DFIX     1.580   0.020 S2' O2
DFIX     1.600   0.020 S2' C9
DFIX     1.800   0.020 S2' C10
DANG     2.780   0.040 S2' C15
DANG     2.780   0.040 S2' C11
DANG     3.300   0.040 S2' LI1
DANG     3.100   0.040 LI2 S2'
DANG     2.750   0.040 C1 C2
DANG     2.750   0.040 C1 O1
DANG     2.750   0.040 C1' C2
DANG     2.750   0.040 C1' O1
EADP S2 S2'
DANG     2.800   0.040 C9 O2
DANG     2.750   0.040 C9 C10
DANG     2.800   0.040 C9' O2
DANG     2.750   0.040 C9' C10
EADP C9 C9'
DFIX     1.480   0.020 N1 C19
DFIX     1.450   0.020 C19 C20
DFIX     1.480   0.020 C20 N2
Dang     2.450   0.040 C19 C17
DANG     2.450   0.040 C19 C18
DANG     2.450   0.040 C20 C21
DANG     2.450   0.040 C20 C22
DFIX     1.480   0.020 N1 C19'
DFIX     1.450   0.020 C19' C20'
DFIX     1.480   0.020 C20' N2
Dang     2.450   0.040 C19' C17
DANG     2.450   0.040 C19' C18
DANG     2.450   0.040 C20' C21
DANG     2.450   0.040 C20' C22
DANG     3.000   0.040 C19' LI1
EADP C19 C19'
DFIX     2.150   0.020 LI2 N3
DFIX     1.500   0.020 N3 C24
DFIX     1.450   0.020 N3 C23
DFIX     1.450   0.020 N3 C25
DFIX     1.450   0.020 C25 C26
DFIX     1.480   0.020 C26 N4
DANG     2.420   0.040 C28 C26
DANG     2.440   0.040 C27 C26
DANG     2.490   0.040 N4 C25
DANG     2.460   0.040 C26 N3
DANG     2.420   0.040 C25 C23
DANG     2.440   0.040 C25 C24
DFIX     2.150   0.020 LI2 N3'
DFIX     1.500   0.020 N3' C24'
DFIX     1.450   0.020 N3' C23'
DFIX     1.450   0.020 N3' C25'
DFIX     1.450   0.020 C25' C26'
DFIX     1.480   0.020 C26' N4
DANG     2.420   0.040 C28 C26'
DANG     2.440   0.040 C27 C26'
DANG     2.490   0.040 N4 C25'
DANG     2.460   0.040 C26' N3'
DANG     2.420   0.040 C25' C23'
DANG     2.440   0.040 C25' C24'
DELU     0.010   0.010 C23 C24 C25 C26 N3
SIMU     0.040   0.080   1.700 C23 C24 C25 C26 N3
ISOR     0.100 C23 C24 C25 C26 N3
DELU     0.010   0.010 C23' C24' C25' C26' N3'
SIMU     0.040   0.080   1.700 C23' C24' C25' C26' N3'
ISOR     0.100 C23' C24' C25' C26' N3'
DELU     0.010   0.010 C19' C20' C21 C22 N1 N2 LI1
SIMU     0.040   0.080   1.700 C19' C20' C21 C22 N1 N2 LI1
ISOR     0.100 C19' C20' C21 C22 N1 N2 LI1
DELU     0.010   0.010 C2 S1' C1' LI2
SIMU     0.040   0.080   1.700 C2 S1' C1' LI2
ISOR     0.100 C2 S1' C1' LI2
DELU     0.010   0.010 C21 C22 N2 O1 O2 LI1 LI2
SIMU     0.040   0.080   1.700 C21 C22 N2 O1 O2 LI1 LI2
ISOR     0.100 C21 C22 N2 O1 O2 LI1 LI2


;

_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)+(0.1826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     404
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.3157
_refine_ls_wR_factor_gt          0.2687
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
C2 C 0.70066(17) 0.1790(4) 0.6337(2) 0.1024(18) Uani 1 1 d GDU . .
C3 C 0.6512(2) 0.2417(4) 0.5703(2) 0.119(2) Uani 1 1 d GD A .
H3 H 0.6680 0.2973 0.5408 0.143 Uiso 1 1 calc R . .
C4 C 0.5765(2) 0.2211(4) 0.55124(17) 0.107(2) Uani 1 1 d G A .
H4 H 0.5434 0.2631 0.5089 0.129 Uiso 1 1 calc R . .
C5 C 0.55129(16) 0.1379(4) 0.5955(2) 0.1007(18) Uani 1 1 d G A .
C6 C 0.6008(2) 0.0752(4) 0.6588(2) 0.1006(17) Uani 1 1 d G A .
H6 H 0.5839 0.0195 0.6884 0.121 Uiso 1 1 calc R . .
C7 C 0.6754(2) 0.0957(4) 0.67793(17) 0.0931(16) Uani 1 1 d GD A .
H7 H 0.7086 0.0538 0.7203 0.112 Uiso 1 1 calc R . .
C8 C 0.4694(4) 0.1097(8) 0.5738(4) 0.130(2) Uani 1 1 d . . .
H8A H 0.4621 0.0475 0.6093 0.195 Uiso 1 1 calc R A .
H8B H 0.4503 0.0649 0.5264 0.195 Uiso 1 1 calc R . .
H8C H 0.4446 0.1991 0.5721 0.195 Uiso 1 1 calc R . .
C10 C 0.68459(15) 0.6161(4) 0.38873(17) 0.0885(16) Uani 1 1 d GD . .
C11 C 0.6410(2) 0.5267(4) 0.41179(16) 0.0969(17) Uani 1 1 d GD A .
H11 H 0.6618 0.4728 0.4544 0.116 Uiso 1 1 calc R . .
C12 C 0.56630(19) 0.5179(4) 0.3712(2) 0.1027(17) Uani 1 1 d G A .
H12 H 0.5371 0.4581 0.3866 0.123 Uiso 1 1 calc R . .
C13 C 0.53516(15) 0.5985(4) 0.3075(2) 0.1021(19) Uani 1 1 d G A .
C14 C 0.5787(2) 0.6879(4) 0.28442(15) 0.1032(19) Uani 1 1 d G A .
H14 H 0.5579 0.7418 0.2418 0.124 Uiso 1 1 calc R . .
C15 C 0.6535(2) 0.6967(4) 0.32505(18) 0.0977(17) Uani 1 1 d GD A .
H15 H 0.6826 0.7566 0.3096 0.117 Uiso 1 1 calc R . .
C16 C 0.4519(4) 0.5924(8) 0.2645(4) 0.140(3) Uani 1 1 d . . .
H16A H 0.4385 0.6591 0.2244 0.210 Uiso 1 1 calc R A .
H16B H 0.4270 0.6171 0.2965 0.210 Uiso 1 1 calc R . .
H16C H 0.4381 0.4970 0.2458 0.210 Uiso 1 1 calc R . .
C17 C 0.7046(4) 0.0650(8) 0.4383(5) 0.152(3) Uani 1 1 d D A .
H17A H 0.7249 0.0192 0.4853 0.228 Uiso 1 1 calc R . .
H17B H 0.6877 -0.0069 0.4006 0.228 Uiso 1 1 calc R . .
H17C H 0.6643 0.1248 0.4364 0.228 Uiso 1 1 calc R . .
C18 C 0.7283(4) 0.2233(8) 0.3546(4) 0.133(3) Uani 1 1 d D A .
H18A H 0.7644 0.2826 0.3467 0.200 Uiso 1 1 calc R . .
H18B H 0.6877 0.2818 0.3533 0.200 Uiso 1 1 calc R . .
H18C H 0.7116 0.1516 0.3169 0.200 Uiso 1 1 calc R . .
C19 C 0.8213(8) 0.0611(19) 0.4284(16) 0.139(3) Uani 0.64(4) 1 d PD A 1
H19A H 0.8191 -0.0258 0.4546 0.167 Uiso 0.64(4) 1 calc PR A 1
H19B H 0.8122 0.0331 0.3782 0.167 Uiso 0.64(4) 1 calc PR A 1
C20 C 0.8922(9) 0.111(3) 0.4584(15) 0.278(18) Uani 0.64(4) 1 d PD A 1
H20A H 0.9056 0.1432 0.4183 0.334 Uiso 0.64(4) 1 calc PR A 1
H20B H 0.9234 0.0303 0.4811 0.334 Uiso 0.64(4) 1 calc PR A 1
C19' C 0.8242(13) 0.062(3) 0.430(3) 0.139(3) Uani 0.36(4) 1 d PDU A 2
H19C H 0.8347 -0.0068 0.4700 0.167 Uiso 0.36(4) 1 calc PR A 2
H19D H 0.8119 0.0085 0.3848 0.167 Uiso 0.36(4) 1 calc PR A 2
C20' C 0.8873(15) 0.148(3) 0.4417(9) 0.113(5) Uani 0.36(4) 1 d PDU A 2
H20C H 0.8766 0.2158 0.4016 0.136 Uiso 0.36(4) 1 calc PR A 2
H20D H 0.9270 0.0866 0.4415 0.136 Uiso 0.36(4) 1 calc PR A 2
C21 C 0.9505(4) 0.1634(8) 0.5813(4) 0.130(2) Uani 1 1 d DU A .
H21A H 0.9209 0.0907 0.5911 0.195 Uiso 1 1 calc R . .
H21B H 0.9633 0.2348 0.6192 0.195 Uiso 1 1 calc R . .
H21C H 0.9943 0.1204 0.5800 0.195 Uiso 1 1 calc R . .
C22 C 0.9573(4) 0.3411(9) 0.5019(4) 0.137(2) Uani 1 1 d DU A .
H22A H 0.9315 0.3895 0.4564 0.205 Uiso 1 1 calc R . .
H22B H 1.0012 0.2991 0.5005 0.205 Uiso 1 1 calc R . .
H22C H 0.9697 0.4089 0.5415 0.205 Uiso 1 1 calc R . .
C23 C 0.6748(8) 0.7126(18) 0.5829(7) 0.156(7) Uani 0.77(2) 1 d PDU A 1
H23A H 0.6913 0.7686 0.5512 0.234 Uiso 0.77(2) 1 calc PR A 1
H23B H 0.6506 0.7740 0.6059 0.234 Uiso 0.77(2) 1 calc PR A 1
H23C H 0.6413 0.6402 0.5548 0.234 Uiso 0.77(2) 1 calc PR A 1
C24 C 0.7127(8) 0.5560(13) 0.6886(8) 0.140(4) Uani 0.77(2) 1 d PDU A 1
H24A H 0.7544 0.5119 0.7255 0.210 Uiso 0.77(2) 1 calc PR A 1
H24B H 0.6797 0.4828 0.6607 0.210 Uiso 0.77(2) 1 calc PR A 1
H24C H 0.6883 0.6164 0.7118 0.210 Uiso 0.77(2) 1 calc PR A 1
C25 C 0.7902(6) 0.7557(14) 0.6822(8) 0.124(5) Uani 0.77(2) 1 d PDU A 1
H25A H 0.7878 0.8362 0.6501 0.149 Uiso 0.77(2) 1 calc PR A 1
H25B H 0.7746 0.7901 0.7205 0.149 Uiso 0.77(2) 1 calc PR A 1
C26 C 0.8640(6) 0.7111(16) 0.7151(7) 0.186(8) Uani 0.77(2) 1 d PDU A 1
H26A H 0.8691 0.6562 0.7586 0.223 Uiso 0.77(2) 1 calc PR A 1
H26B H 0.8940 0.7966 0.7313 0.223 Uiso 0.77(2) 1 calc PR A 1
N3 N 0.7372(5) 0.6442(12) 0.6390(5) 0.107(4) Uani 0.77(2) 1 d PDU A 1
C23' C 0.720(2) 0.785(3) 0.5718(14) 0.105(10) Uani 0.23(2) 1 d PDU A 2
H23D H 0.6798 0.7472 0.5307 0.158 Uiso 0.23(2) 1 calc PR A 2
H23E H 0.7597 0.8075 0.5571 0.158 Uiso 0.23(2) 1 calc PR A 2
H23F H 0.7043 0.8704 0.5892 0.158 Uiso 0.23(2) 1 calc PR A 2
C24' C 0.675(2) 0.622(6) 0.638(3) 0.138(16) Uani 0.23(2) 1 d PDU A 2
H24D H 0.6470 0.5692 0.5944 0.207 Uiso 0.23(2) 1 calc PR A 2
H24E H 0.6467 0.7012 0.6437 0.207 Uiso 0.23(2) 1 calc PR A 2
H24F H 0.6885 0.5605 0.6797 0.207 Uiso 0.23(2) 1 calc PR A 2
C25' C 0.7922(14) 0.741(5) 0.6994(18) 0.104(11) Uani 0.23(2) 1 d PDU A 2
H25C H 0.7886 0.8445 0.6950 0.125 Uiso 0.23(2) 1 calc PR A 2
H25D H 0.7743 0.7131 0.7372 0.125 Uiso 0.23(2) 1 calc PR A 2
C26' C 0.8687(15) 0.702(3) 0.7245(11) 0.105(13) Uani 0.23(2) 1 d PDU A 2
H26C H 0.8800 0.6423 0.7676 0.126 Uiso 0.23(2) 1 calc PR A 2
H26D H 0.8972 0.7898 0.7399 0.126 Uiso 0.23(2) 1 calc PR A 2
N3' N 0.7431(15) 0.679(3) 0.6299(16) 0.100(10) Uani 0.23(2) 1 d PDU A 2
C27 C 0.9250(5) 0.7142(8) 0.6308(4) 0.155(3) Uani 1 1 d D A .
H27A H 0.8882 0.7793 0.6006 0.233 Uiso 1 1 calc R . .
H27B H 0.9415 0.6545 0.6003 0.233 Uiso 1 1 calc R . .
H27C H 0.9655 0.7679 0.6639 0.233 Uiso 1 1 calc R . .
C28 C 0.9512(4) 0.5287(7) 0.7179(4) 0.145(3) Uani 1 1 d D A .
H28A H 0.9713 0.4757 0.6880 0.218 Uiso 1 1 calc R . .
H28B H 0.9303 0.4630 0.7422 0.218 Uiso 1 1 calc R . .
H28C H 0.9894 0.5831 0.7538 0.218 Uiso 1 1 calc R . .
N1 N 0.7606(3) 0.1529(5) 0.4267(3) 0.1124(17) Uani 1 1 d DU . .
N2 N 0.9110(3) 0.2284(5) 0.5130(2) 0.1001(14) Uani 1 1 d DU . .
N4 N 0.8947(2) 0.6260(5) 0.6719(2) 0.0958(14) Uani 1 1 d D . .
O1 O 0.7988(2) 0.3107(4) 0.6004(2) 0.1096(13) Uani 1 1 d DU . .
O2 O 0.7923(2) 0.5108(4) 0.49756(16) 0.0990(12) Uani 1 1 d DU . .
S1 S 0.79879(13) 0.1754(3) 0.64909(15) 0.1051(11) Uani 0.782(7) 1 d PD A 1
C1 C 0.8375(8) 0.181(2) 0.7350(7) 0.251(11) Uani 0.782(7) 1 d PD A 1
H1A H 0.8609 0.2648 0.7578 0.301 Uiso 0.782(7) 1 calc PR A 1
H1B H 0.8371 0.1009 0.7629 0.301 Uiso 0.782(7) 1 calc PR A 1
S1' S 0.7875(4) 0.2704(10) 0.6772(4) 0.087(3) Uani 0.218(7) 1 d PDU A 2
C1' C 0.8380(19) 0.201(3) 0.7351(12) 0.097(8) Uani 0.218(7) 1 d PDU A 2
H1'1 H 0.8824 0.1730 0.7329 0.116 Uiso 0.218(7) 1 calc PR A 2
H1'2 H 0.8281 0.1815 0.7768 0.116 Uiso 0.218(7) 1 calc PR A 2
Li1 Li 0.8094(5) 0.3125(9) 0.5113(5) 0.093(2) Uani 1 1 d DU A .
Li2 Li 0.8024(4) 0.5162(9) 0.5956(4) 0.092(2) Uani 1 1 d DU A .
S2 S 0.78106(9) 0.64353(17) 0.44425(8) 0.0950(7) Uani 0.908(3) 1 d PD A 1
C9 C 0.8195(3) 0.6379(7) 0.3822(3) 0.102(2) Uani 0.908(3) 1 d PD A 1
H9A H 0.8468 0.5581 0.3795 0.123 Uiso 0.908(3) 1 calc PR A 1
H9B H 0.8138 0.7145 0.3502 0.123 Uiso 0.908(3) 1 calc PR A 1
S2' S 0.7788(7) 0.5610(18) 0.4169(7) 0.0950(7) Uani 0.092(3) 1 d PD A 2
C9' C 0.817(2) 0.739(6) 0.419(3) 0.102(2) Uani 0.092(3) 1 d PD A 2
H9'1 H 0.8399 0.7855 0.4630 0.123 Uiso 0.092(3) 1 calc PR A 2
H9'2 H 0.8130 0.7827 0.3749 0.123 Uiso 0.092(3) 1 calc PR A 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
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 S1' 1.813(7) . ?
C2 S1 1.844(4) . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C8 1.530(7) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 S2' 1.802(12) . ?
C10 S2 1.821(3) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C16 1.541(7) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N1 1.462(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N1 1.472(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.379(15) . ?
C19 N1 1.462(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N2 1.475(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19' C20' 1.424(19) . ?
C19' N1 1.493(16) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C20' N2 1.503(16) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C21 N2 1.412(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N2 1.461(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.455(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N3 1.490(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.416(11) . ?
C25 N3 1.491(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.452(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N3 Li2 2.151(13) . ?
C23' N3' 1.449(19) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' N3' 1.499(19) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' C26' 1.446(19) . ?
C25' N3' 1.464(19) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' N4 1.497(17) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
N3' Li2 2.170(19) . ?
C27 N4 1.431(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N4 1.458(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 Li1 2.168(10) . ?
N2 Li1 2.140(11) . ?
N4 Li2 2.135(9) . ?
O1 S1 1.583(4) . ?
O1 S1' 1.653(7) . ?
O1 Li1 1.843(10) . ?
O1 Li2 1.917(9) . ?
O2 S2' 1.578(11) . ?
O2 S2 1.581(4) . ?
O2 Li2 1.866(9) . ?
O2 Li1 1.878(9) . ?
S1 C1 1.572(12) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
S1' C1' 1.36(3) . ?
S1' Li2 2.874(10) . ?
C1' H1'1 0.9300 . ?
C1' H1'2 0.9300 . ?
Li1 Li2 2.558(12) . ?
Li1 S2' 2.884(15) . ?
S2 C9 1.665(7) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
S2' C9' 1.81(5) . ?
C9' H9'1 0.9300 . ?
C9' H9'2 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
C3 C2 C7 120.0 . . ?
C3 C2 S1' 116.5(3) . . ?
C7 C2 S1' 117.6(3) . . ?
C3 C2 S1 119.6(2) . . ?
C7 C2 S1 119.2(2) . . ?
S1' C2 S1 35.3(3) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C8 119.3(4) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 S2' 115.0(5) . . ?
C15 C10 S2' 119.1(4) . . ?
C11 C10 S2 121.5(2) . . ?
C15 C10 S2 118.2(2) . . ?
S2' C10 S2 29.7(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 119.6(4) . . ?
C14 C13 C16 120.4(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 120.0(16) . . ?
C20 C19 H19A 107.3 . . ?
N1 C19 H19A 107.3 . . ?
C20 C19 H19B 107.3 . . ?
N1 C19 H19B 107.3 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 N2 120.0(16) . . ?
C19 C20 H20A 107.3 . . ?
N2 C20 H20A 107.3 . . ?
C19 C20 H20B 107.3 . . ?
N2 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C20' C19' N1 111(2) . . ?
C20' C19' H19C 109.5 . . ?
N1 C19' H19C 109.5 . . ?
C20' C19' H19D 109.5 . . ?
N1 C19' H19D 109.5 . . ?
H19C C19' H19D 108.0 . . ?
C19' C20' N2 112(2) . . ?
C19' C20' H20C 109.2 . . ?
N2 C20' H20C 109.2 . . ?
C19' C20' H20D 109.2 . . ?
N2 C20' H20D 109.2 . . ?
H20C C20' H20D 107.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 115.9(10) . . ?
C26 C25 H25A 108.3 . . ?
N3 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N3 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 N4 118.4(8) . . ?
C25 C26 H26A 107.7 . . ?
N4 C26 H26A 107.7 . . ?
C25 C26 H26B 107.7 . . ?
N4 C26 H26B 107.7 . . ?
H26A C26 H26B 107.1 . . ?
C23 N3 C24 110.3(11) . . ?
C23 N3 C25 109.9(10) . . ?
C24 N3 C25 109.9(9) . . ?
C23 N3 Li2 113.8(8) . . ?
C24 N3 Li2 110.2(7) . . ?
C25 N3 Li2 102.5(7) . . ?
N3' C23' H23D 109.5 . . ?
N3' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
N3' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
N3' C24' H24D 109.5 . . ?
N3' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
N3' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' N3' 117(2) . . ?
C26' C25' H25C 108.0 . . ?
N3' C25' H25C 108.0 . . ?
C26' C25' H25D 108.0 . . ?
N3' C25' H25D 108.0 . . ?
H25C C25' H25D 107.2 . . ?
C25' C26' N4 118(2) . . ?
C25' C26' H26C 107.8 . . ?
N4 C26' H26C 107.8 . . ?
C25' C26' H26D 107.9 . . ?
N4 C26' H26D 107.8 . . ?
H26C C26' H26D 107.2 . . ?
C23' N3' C25' 112(2) . . ?
C23' N3' C24' 107(3) . . ?
C25' N3' C24' 110(2) . . ?
C23' N3' Li2 106.2(17) . . ?
C25' N3' Li2 108.7(18) . . ?
C24' N3' Li2 113(2) . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 N1 C19 109.3(10) . . ?
C17 N1 C18 108.7(6) . . ?
C19 N1 C18 109.7(13) . . ?
C17 N1 C19' 110.3(14) . . ?
C19 N1 C19' 2(2) . . ?
C18 N1 C19' 110(2) . . ?
C17 N1 Li1 114.0(5) . . ?
C19 N1 Li1 105.1(10) . . ?
C18 N1 Li1 110.0(4) . . ?
C19' N1 Li1 103.4(15) . . ?
C21 N2 C22 107.3(5) . . ?
C21 N2 C20 105.9(14) . . ?
C22 N2 C20 114.9(13) . . ?
C21 N2 C20' 122.8(11) . . ?
C22 N2 C20' 102.2(10) . . ?
C20 N2 C20' 17.6(18) . . ?
C21 N2 Li1 110.5(5) . . ?
C22 N2 Li1 111.7(4) . . ?
C20 N2 Li1 106.4(8) . . ?
C20' N2 Li1 102.0(12) . . ?
C27 N4 C26 111.9(9) . . ?
C27 N4 C28 108.9(6) . . ?
C26 N4 C28 111.4(7) . . ?
C27 N4 C26' 116.3(12) . . ?
C26 N4 C26' 7.2(11) . . ?
C28 N4 C26' 104.3(8) . . ?
C27 N4 Li2 107.8(4) . . ?
C26 N4 Li2 103.9(5) . . ?
C28 N4 Li2 113.0(4) . . ?
C26' N4 Li2 106.9(13) . . ?
S1 O1 S1' 40.0(3) . . ?
S1 O1 Li1 127.6(4) . . ?
S1' O1 Li1 167.3(5) . . ?
S1 O1 Li2 146.3(4) . . ?
S1' O1 Li2 107.0(5) . . ?
Li1 O1 Li2 85.7(4) . . ?
S2' O2 S2 34.2(6) . . ?
S2' O2 Li2 160.9(7) . . ?
S2 O2 Li2 126.9(3) . . ?
S2' O2 Li1 112.9(7) . . ?
S2 O2 Li1 146.7(4) . . ?
Li2 O2 Li1 86.2(4) . . ?
C1 S1 O1 120.9(7) . . ?
C1 S1 C2 103.4(6) . . ?
O1 S1 C2 97.2(2) . . ?
S1 C1 H1A 120.0 . . ?
S1 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C1' S1' O1 124.4(17) . . ?
C1' S1' C2 115.9(16) . . ?
O1 S1' C2 95.9(4) . . ?
C1' S1' Li2 130.5(16) . . ?
O1 S1' Li2 39.7(3) . . ?
C2 S1' Li2 112.7(3) . . ?
S1' C1' H1'1 120.0 . . ?
S1' C1' H1'2 120.0 . . ?
H1'1 C1' H1'2 120.0 . . ?
O1 Li1 O2 93.9(5) . . ?
O1 Li1 N2 115.0(4) . . ?
O2 Li1 N2 118.6(5) . . ?
O1 Li1 N1 123.3(5) . . ?
O2 Li1 N1 124.0(5) . . ?
N2 Li1 N1 84.4(4) . . ?
O1 Li1 Li2 48.4(3) . . ?
O2 Li1 Li2 46.7(3) . . ?
N2 Li1 Li2 122.7(4) . . ?
N1 Li1 Li2 152.8(5) . . ?
O1 Li1 S2' 123.3(5) . . ?
O2 Li1 S2' 30.3(4) . . ?
N2 Li1 S2' 105.7(5) . . ?
N1 Li1 S2' 97.5(5) . . ?
Li2 Li1 S2' 77.0(4) . . ?
O2 Li2 O1 91.9(4) . . ?
O2 Li2 N4 118.0(5) . . ?
O1 Li2 N4 118.7(4) . . ?
O2 Li2 N3 125.3(5) . . ?
O1 Li2 N3 119.7(6) . . ?
N4 Li2 N3 86.3(4) . . ?
O2 Li2 N3' 118.7(9) . . ?
O1 Li2 N3' 130.3(10) . . ?
N4 Li2 N3' 82.2(9) . . ?
N3 Li2 N3' 10.8(10) . . ?
O2 Li2 Li1 47.1(3) . . ?
O1 Li2 Li1 45.9(3) . . ?
N4 Li2 Li1 124.8(5) . . ?
N3 Li2 Li1 148.7(5) . . ?
N3' Li2 Li1 152.4(9) . . ?
O2 Li2 S1' 124.3(4) . . ?
O1 Li2 S1' 33.4(3) . . ?
N4 Li2 S1' 103.2(3) . . ?
N3 Li2 S1' 91.0(5) . . ?
N3' Li2 S1' 101.6(9) . . ?
Li1 Li2 S1' 79.3(4) . . ?
O2 S2 C9 118.3(3) . . ?
O2 S2 C10 98.20(19) . . ?
C9 S2 C10 102.6(3) . . ?
S2 C9 H9A 120.0 . . ?
S2 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O2 S2' C10 99.1(7) . . ?
O2 S2' C9' 110(2) . . ?
C10 S2' C9' 96.7(18) . . ?
O2 S2' Li1 36.9(4) . . ?
C10 S2' Li1 111.6(6) . . ?
C9' S2' Li1 137.4(16) . . ?
S2' C9' H9'1 120.0 . . ?
S2' C9' H9'2 120.0 . . ?
H9'1 C9' H9'2 120.0 . . ?

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
C7 C2 C3 C4 0.0 . . . . ?
S1' C2 C3 C4 -152.3(5) . . . . ?
S1 C2 C3 C4 167.7(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 -177.8(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 177.8(4) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
S1' C2 C7 C6 152.0(5) . . . . ?
S1 C2 C7 C6 -167.7(3) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
S2' C10 C11 C12 -152.5(6) . . . . ?
S2 C10 C11 C12 174.4(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 -177.7(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 C13 C14 C15 177.6(4) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
S2' C10 C15 C14 151.4(7) . . . . ?
S2 C10 C15 C14 -174.6(3) . . . . ?
N1 C19 C20 N2 24(5) . . . . ?
N1 C19' C20' N2 62(4) . . . . ?
N3 C25 C26 N4 44(2) . . . . ?
C26 C25 N3 C23 -153.7(15) . . . . ?
C26 C25 N3 C24 84.7(15) . . . . ?
C26 C25 N3 Li2 -32.4(15) . . . . ?
N3' C25' C26' N4 11(5) . . . . ?
C26' C25' N3' C23' -107(4) . . . . ?
C26' C25' N3' C24' 134(4) . . . . ?
C26' C25' N3' Li2 9(4) . . . . ?
C20 C19 N1 C17 -144(3) . . . . ?
C20 C19 N1 C18 97(3) . . . . ?
C20 C19 N1 C19' -21(92) . . . . ?
C20 C19 N1 Li1 -21(3) . . . . ?
C20' C19' N1 C17 -162(2) . . . . ?
C20' C19' N1 C19 140(96) . . . . ?
C20' C19' N1 C18 78(3) . . . . ?
C20' C19' N1 Li1 -40(3) . . . . ?
C19 C20 N2 C21 106(3) . . . . ?
C19 C20 N2 C22 -135(3) . . . . ?
C19 C20 N2 C20' -89(6) . . . . ?
C19 C20 N2 Li1 -11(3) . . . . ?
C19' C20' N2 C21 78(3) . . . . ?
C19' C20' N2 C22 -161.5(19) . . . . ?
C19' C20' N2 C20 61(5) . . . . ?
C19' C20' N2 Li1 -46(2) . . . . ?
C25 C26 N4 C27 88.1(14) . . . . ?
C25 C26 N4 C28 -149.8(13) . . . . ?
C25 C26 N4 C26' -143(14) . . . . ?
C25 C26 N4 Li2 -27.9(16) . . . . ?
C25' C26' N4 C27 95(3) . . . . ?
C25' C26' N4 C26 41(12) . . . . ?
C25' C26' N4 C28 -146(3) . . . . ?
C25' C26' N4 Li2 -26(3) . . . . ?
S1' O1 S1 C1 -42.9(8) . . . . ?
Li1 O1 S1 C1 140.7(9) . . . . ?
Li2 O1 S1 C1 -28.2(11) . . . . ?
S1' O1 S1 C2 67.5(4) . . . . ?
Li1 O1 S1 C2 -108.9(5) . . . . ?
Li2 O1 S1 C2 82.2(7) . . . . ?
C3 C2 S1 C1 149.5(7) . . . . ?
C7 C2 S1 C1 -42.7(7) . . . . ?
S1' C2 S1 C1 54.6(7) . . . . ?
C3 C2 S1 O1 25.3(3) . . . . ?
C7 C2 S1 O1 -166.9(2) . . . . ?
S1' C2 S1 O1 -69.6(4) . . . . ?
S1 O1 S1' C1' 57.5(16) . . . . ?
Li1 O1 S1' C1' 71(3) . . . . ?
Li2 O1 S1' C1' -114.0(17) . . . . ?
S1 O1 S1' C2 -69.5(4) . . . . ?
Li1 O1 S1' C2 -56(2) . . . . ?
Li2 O1 S1' C2 118.9(5) . . . . ?
S1 O1 S1' Li2 171.5(4) . . . . ?
Li1 O1 S1' Li2 -175(2) . . . . ?
C3 C2 S1' C1' -174.0(15) . . . . ?
C7 C2 S1' C1' 33.0(16) . . . . ?
S1 C2 S1' C1' -69.5(16) . . . . ?
C3 C2 S1' O1 -41.1(6) . . . . ?
C7 C2 S1' O1 166.0(3) . . . . ?
S1 C2 S1' O1 63.5(4) . . . . ?
C3 C2 S1' Li2 -3.8(6) . . . . ?
C7 C2 S1' Li2 -156.7(3) . . . . ?
S1 C2 S1' Li2 100.8(5) . . . . ?
S1 O1 Li1 O2 174.6(3) . . . . ?
S1' O1 Li1 O2 163.9(19) . . . . ?
Li2 O1 Li1 O2 -11.6(4) . . . . ?
S1 O1 Li1 N2 -61.3(6) . . . . ?
S1' O1 Li1 N2 -72(2) . . . . ?
Li2 O1 Li1 N2 112.5(5) . . . . ?
S1 O1 Li1 N1 38.9(8) . . . . ?
S1' O1 Li1 N1 28(2) . . . . ?
Li2 O1 Li1 N1 -147.2(6) . . . . ?
S1 O1 Li1 Li2 -173.9(5) . . . . ?
S1' O1 Li1 Li2 175(2) . . . . ?
S1 O1 Li1 S2' 167.0(4) . . . . ?
S1' O1 Li1 S2' 156.3(19) . . . . ?
Li2 O1 Li1 S2' -19.1(6) . . . . ?
S2' O2 Li1 O1 -167.4(6) . . . . ?
S2 O2 Li1 O1 -174.2(5) . . . . ?
Li2 O2 Li1 O1 11.9(4) . . . . ?
S2' O2 Li1 N2 71.3(7) . . . . ?
S2 O2 Li1 N2 64.5(8) . . . . ?
Li2 O2 Li1 N2 -109.4(5) . . . . ?
S2' O2 Li1 N1 -32.3(9) . . . . ?
S2 O2 Li1 N1 -39.1(11) . . . . ?
Li2 O2 Li1 N1 147.0(6) . . . . ?
S2' O2 Li1 Li2 -179.3(6) . . . . ?
S2 O2 Li1 Li2 173.9(7) . . . . ?
S2 O2 Li1 S2' -6.8(6) . . . . ?
Li2 O2 Li1 S2' 179.3(6) . . . . ?
C21 N2 Li1 O1 9.0(7) . . . . ?
C22 N2 Li1 O1 -110.4(6) . . . . ?
C20 N2 Li1 O1 123.5(16) . . . . ?
C20' N2 Li1 O1 141.1(10) . . . . ?
C21 N2 Li1 O2 118.8(6) . . . . ?
C22 N2 Li1 O2 -0.6(7) . . . . ?
C20 N2 Li1 O2 -126.7(16) . . . . ?
C20' N2 Li1 O2 -109.1(10) . . . . ?
C21 N2 Li1 N1 -115.3(5) . . . . ?
C22 N2 Li1 N1 125.3(5) . . . . ?
C20 N2 Li1 N1 -0.8(16) . . . . ?
C20' N2 Li1 N1 16.8(10) . . . . ?
C21 N2 Li1 Li2 64.1(7) . . . . ?
C22 N2 Li1 Li2 -55.3(7) . . . . ?
C20 N2 Li1 Li2 178.6(16) . . . . ?
C20' N2 Li1 Li2 -163.8(10) . . . . ?
C21 N2 Li1 S2' 148.5(6) . . . . ?
C22 N2 Li1 S2' 29.1(6) . . . . ?
C20 N2 Li1 S2' -97.0(16) . . . . ?
C20' N2 Li1 S2' -79.4(10) . . . . ?
C17 N1 Li1 O1 14.2(8) . . . . ?
C19 N1 Li1 O1 -105.5(13) . . . . ?
C18 N1 Li1 O1 136.5(6) . . . . ?
C19' N1 Li1 O1 -105.5(19) . . . . ?
C17 N1 Li1 O2 -108.5(7) . . . . ?
C19 N1 Li1 O2 131.9(13) . . . . ?
C18 N1 Li1 O2 13.9(8) . . . . ?
C19' N1 Li1 O2 131.8(18) . . . . ?
C17 N1 Li1 N2 130.6(5) . . . . ?
C19 N1 Li1 N2 10.9(12) . . . . ?
C18 N1 Li1 N2 -107.1(5) . . . . ?
C19' N1 Li1 N2 10.9(18) . . . . ?
C17 N1 Li1 Li2 -48.3(12) . . . . ?
C19 N1 Li1 Li2 -168.0(15) . . . . ?
C18 N1 Li1 Li2 74.1(12) . . . . ?
C19' N1 Li1 Li2 -168(2) . . . . ?
C17 N1 Li1 S2' -124.2(6) . . . . ?
C19 N1 Li1 S2' 116.1(12) . . . . ?
C18 N1 Li1 S2' -1.9(6) . . . . ?
C19' N1 Li1 S2' 116.1(18) . . . . ?
S2' O2 Li2 O1 166.7(17) . . . . ?
S2 O2 Li2 O1 172.8(3) . . . . ?
Li1 O2 Li2 O1 -11.4(4) . . . . ?
S2' O2 Li2 N4 -69.1(18) . . . . ?
S2 O2 Li2 N4 -63.0(6) . . . . ?
Li1 O2 Li2 N4 112.8(5) . . . . ?
S2' O2 Li2 N3 38(2) . . . . ?
S2 O2 Li2 N3 43.7(8) . . . . ?
Li1 O2 Li2 N3 -140.5(7) . . . . ?
S2' O2 Li2 N3' 28(2) . . . . ?
S2 O2 Li2 N3' 33.7(12) . . . . ?
Li1 O2 Li2 N3' -150.5(11) . . . . ?
S2' O2 Li2 Li1 178.1(18) . . . . ?
S2 O2 Li2 Li1 -175.8(5) . . . . ?
S2' O2 Li2 S1' 158.2(16) . . . . ?
S2 O2 Li2 S1' 164.4(3) . . . . ?
Li1 O2 Li2 S1' -19.8(5) . . . . ?
S1 O1 Li2 O2 -177.1(5) . . . . ?
S1' O1 Li2 O2 -167.3(4) . . . . ?
Li1 O1 Li2 O2 11.6(4) . . . . ?
S1 O1 Li2 N4 59.2(9) . . . . ?
S1' O1 Li2 N4 69.0(6) . . . . ?
Li1 O1 Li2 N4 -112.0(6) . . . . ?
S1 O1 Li2 N3 -43.9(9) . . . . ?
S1' O1 Li2 N3 -34.1(6) . . . . ?
Li1 O1 Li2 N3 144.8(5) . . . . ?
S1 O1 Li2 N3' -46.0(14) . . . . ?
S1' O1 Li2 N3' -36.2(12) . . . . ?
Li1 O1 Li2 N3' 142.8(12) . . . . ?
S1 O1 Li2 Li1 171.2(8) . . . . ?
S1' O1 Li2 Li1 -179.0(5) . . . . ?
S1 O1 Li2 S1' -9.8(5) . . . . ?
Li1 O1 Li2 S1' 179.0(5) . . . . ?
C27 N4 Li2 O2 15.9(7) . . . . ?
C26 N4 Li2 O2 134.8(8) . . . . ?
C28 N4 Li2 O2 -104.4(6) . . . . ?
C26' N4 Li2 O2 141.6(9) . . . . ?
C27 N4 Li2 O1 125.4(6) . . . . ?
C26 N4 Li2 O1 -115.7(9) . . . . ?
C28 N4 Li2 O1 5.1(8) . . . . ?
C26' N4 Li2 O1 -108.9(10) . . . . ?
C27 N4 Li2 N3 -112.6(6) . . . . ?
C26 N4 Li2 N3 6.3(9) . . . . ?
C28 N4 Li2 N3 127.1(6) . . . . ?
C26' N4 Li2 N3 13.1(10) . . . . ?
C27 N4 Li2 N3' -102.6(10) . . . . ?
C26 N4 Li2 N3' 16.3(12) . . . . ?
C28 N4 Li2 N3' 137.2(10) . . . . ?
C26' N4 Li2 N3' 23.1(13) . . . . ?
C27 N4 Li2 Li1 71.2(7) . . . . ?
C26 N4 Li2 Li1 -169.9(8) . . . . ?
C28 N4 Li2 Li1 -49.1(8) . . . . ?
C26' N4 Li2 Li1 -163.1(9) . . . . ?
C27 N4 Li2 S1' 157.3(5) . . . . ?
C26 N4 Li2 S1' -83.9(8) . . . . ?
C28 N4 Li2 S1' 37.0(7) . . . . ?
C26' N4 Li2 S1' -77.1(9) . . . . ?
C23 N3 Li2 O2 9.4(13) . . . . ?
C24 N3 Li2 O2 133.9(8) . . . . ?
C25 N3 Li2 O2 -109.2(9) . . . . ?
C23 N3 Li2 O1 -107.4(11) . . . . ?
C24 N3 Li2 O1 17.1(9) . . . . ?
C25 N3 Li2 O1 134.0(9) . . . . ?
C23 N3 Li2 N4 131.5(11) . . . . ?
C24 N3 Li2 N4 -104.0(8) . . . . ?
C25 N3 Li2 N4 12.9(9) . . . . ?
C23 N3 Li2 N3' 64(5) . . . . ?
C24 N3 Li2 N3' -171(6) . . . . ?
C25 N3 Li2 N3' -54(5) . . . . ?
C23 N3 Li2 Li1 -54.5(15) . . . . ?
C24 N3 Li2 Li1 70.0(12) . . . . ?
C25 N3 Li2 Li1 -173.1(10) . . . . ?
C23 N3 Li2 S1' -125.4(11) . . . . ?
C24 N3 Li2 S1' -0.9(8) . . . . ?
C25 N3 Li2 S1' 116.0(9) . . . . ?
C23' N3' Li2 O2 -16(3) . . . . ?
C25' N3' Li2 O2 -136(2) . . . . ?
C24' N3' Li2 O2 101(3) . . . . ?
C23' N3' Li2 O1 -137(2) . . . . ?
C25' N3' Li2 O1 103(2) . . . . ?
C24' N3' Li2 O1 -20(3) . . . . ?
C23' N3' Li2 N4 102(2) . . . . ?
C25' N3' Li2 N4 -18(2) . . . . ?
C24' N3' Li2 N4 -141(3) . . . . ?
C23' N3' Li2 N3 -146(7) . . . . ?
C25' N3' Li2 N3 93(6) . . . . ?
C24' N3' Li2 N3 -29(5) . . . . ?
C23' N3' Li2 Li1 -67(3) . . . . ?
C25' N3' Li2 Li1 173(2) . . . . ?
C24' N3' Li2 Li1 50(4) . . . . ?
C23' N3' Li2 S1' -156(2) . . . . ?
C25' N3' Li2 S1' 84(2) . . . . ?
C24' N3' Li2 S1' -39(3) . . . . ?
O1 Li1 Li2 O2 -164.0(6) . . . . ?
N2 Li1 Li2 O2 100.2(6) . . . . ?
N1 Li1 Li2 O2 -81.2(11) . . . . ?
S2' Li1 Li2 O2 -0.4(3) . . . . ?
O2 Li1 Li2 O1 164.0(6) . . . . ?
N2 Li1 Li2 O1 -95.8(6) . . . . ?
N1 Li1 Li2 O1 82.8(11) . . . . ?
S2' Li1 Li2 O1 163.7(5) . . . . ?
O1 Li1 Li2 N4 98.2(5) . . . . ?
O2 Li1 Li2 N4 -97.8(6) . . . . ?
N2 Li1 Li2 N4 2.3(8) . . . . ?
N1 Li1 Li2 N4 -179.0(9) . . . . ?
S2' Li1 Li2 N4 -98.2(5) . . . . ?
O1 Li1 Li2 N3 -74.6(10) . . . . ?
O2 Li1 Li2 N3 89.5(10) . . . . ?
N2 Li1 Li2 N3 -170.4(8) . . . . ?
N1 Li1 Li2 N3 8.3(18) . . . . ?
S2' Li1 Li2 N3 89.1(10) . . . . ?
O1 Li1 Li2 N3' -95(2) . . . . ?
O2 Li1 Li2 N3' 69(2) . . . . ?
N2 Li1 Li2 N3' 169(2) . . . . ?
N1 Li1 Li2 N3' -12(3) . . . . ?
S2' Li1 Li2 N3' 68(2) . . . . ?
O1 Li1 Li2 S1' -0.6(3) . . . . ?
O2 Li1 Li2 S1' 163.4(4) . . . . ?
N2 Li1 Li2 S1' -96.4(5) . . . . ?
N1 Li1 Li2 S1' 82.2(10) . . . . ?
S2' Li1 Li2 S1' 163.1(4) . . . . ?
C1' S1' Li2 O2 113.1(17) . . . . ?
O1 S1' Li2 O2 15.4(5) . . . . ?
C2 S1' Li2 O2 -55.3(7) . . . . ?
C1' S1' Li2 O1 97.7(18) . . . . ?
C2 S1' Li2 O1 -70.7(5) . . . . ?
C1' S1' Li2 N4 -25.0(18) . . . . ?
O1 S1' Li2 N4 -122.7(5) . . . . ?
C2 S1' Li2 N4 166.5(5) . . . . ?
C1' S1' Li2 N3 -111.5(17) . . . . ?
O1 S1' Li2 N3 150.8(5) . . . . ?
C2 S1' Li2 N3 80.1(6) . . . . ?
C1' S1' Li2 N3' -109.6(19) . . . . ?
O1 S1' Li2 N3' 152.7(10) . . . . ?
C2 S1' Li2 N3' 81.9(10) . . . . ?
C1' S1' Li2 Li1 98.5(17) . . . . ?
O1 S1' Li2 Li1 0.8(4) . . . . ?
C2 S1' Li2 Li1 -70.0(5) . . . . ?
S2' O2 S2 C9 -38.7(8) . . . . ?
Li2 O2 S2 C9 144.8(4) . . . . ?
Li1 O2 S2 C9 -27.5(8) . . . . ?
S2' O2 S2 C10 70.4(8) . . . . ?
Li2 O2 S2 C10 -106.1(4) . . . . ?
Li1 O2 S2 C10 81.6(7) . . . . ?
C11 C10 S2 O2 16.3(3) . . . . ?
C15 C10 S2 O2 -169.2(2) . . . . ?
S2' C10 S2 O2 -69.3(7) . . . . ?
C11 C10 S2 C9 137.8(3) . . . . ?
C15 C10 S2 C9 -47.7(3) . . . . ?
S2' C10 S2 C9 52.2(8) . . . . ?
S2 O2 S2' C10 -72.5(8) . . . . ?
Li2 O2 S2' C10 -64(2) . . . . ?
Li1 O2 S2' C10 114.1(7) . . . . ?
S2 O2 S2' C9' 28(2) . . . . ?
Li2 O2 S2' C9' 37(3) . . . . ?
Li1 O2 S2' C9' -145(2) . . . . ?
S2 O2 S2' Li1 173.4(6) . . . . ?
Li2 O2 S2' Li1 -178(2) . . . . ?
C11 C10 S2' O2 -40.4(10) . . . . ?
C15 C10 S2' O2 166.7(5) . . . . ?
S2 C10 S2' O2 70.0(8) . . . . ?
C11 C10 S2' C9' -152(2) . . . . ?
C15 C10 S2' C9' 55(2) . . . . ?
S2 C10 S2' C9' -41(2) . . . . ?
C11 C10 S2' Li1 -4.4(9) . . . . ?
C15 C10 S2' Li1 -157.2(4) . . . . ?
S2 C10 S2' Li1 106.0(9) . . . . ?
O1 Li1 S2' O2 15.1(7) . . . . ?
N2 Li1 S2' O2 -120.2(6) . . . . ?
N1 Li1 S2' O2 153.5(7) . . . . ?
Li2 Li1 S2' O2 0.5(5) . . . . ?
O1 Li1 S2' C10 -60.7(10) . . . . ?
O2 Li1 S2' C10 -75.8(8) . . . . ?
N2 Li1 S2' C10 164.0(7) . . . . ?
N1 Li1 S2' C10 77.7(8) . . . . ?
Li2 Li1 S2' C10 -75.3(7) . . . . ?
O1 Li1 S2' C9' 67(4) . . . . ?
O2 Li1 S2' C9' 52(3) . . . . ?
N2 Li1 S2' C9' -68(4) . . . . ?
N1 Li1 S2' C9' -154(3) . . . . ?
Li2 Li1 S2' C9' 53(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 1014087'
#######################################################################
#
#                 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_halme2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 Li2 N4 O2 S2'
_chemical_formula_sum            'C30 H54 Li2 N4 O2 S2'
_chemical_formula_weight         580.77

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'
Li Li -0.0003 0.0001 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   18.1825(10)
_cell_length_b                   10.4665(4)
_cell_length_c                   19.3943(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.665(5)
_cell_angle_gamma                90.00
_cell_volume                     3627.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    115
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      2.9528
_cell_measurement_theta_max      28.1164


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_min  0.88372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115
_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  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6938
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3193
_reflns_number_gt                2362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.

Restraints were applied in order to refine a part of the molecule 
anisotropically, which was otherwise not possible.
DELU     0.010   0.010 LI1 C10 C11 C12 C13 N1 N2 O1
SIMU     0.040   0.080   1.700 LI1 C10 C11 C12 C13 N1 N2 O1
ISOR     0.100 LI1 C10 C11 C12 C13 N1 N2 O1

;

_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)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3193
_refine_ls_number_parameters     181
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.991
_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
Li1 Li 0.9513(2) 0.0059(3) 0.29167(17) 0.0271(8) Uani 1 1 d U . .
C1 C 1.19104(13) -0.01252(18) 0.40141(10) 0.0272(5) Uani 1 1 d . . .
C2 C 1.19737(14) -0.14207(18) 0.43485(11) 0.0323(6) Uani 1 1 d . . .
H2A H 1.1554 -0.1561 0.4576 0.048 Uiso 1 1 calc R . .
H2B H 1.2429 -0.1470 0.4689 0.048 Uiso 1 1 calc R . .
H2C H 1.1978 -0.2061 0.3995 0.048 Uiso 1 1 calc R . .
C3 C 1.25228(13) 0.0247(2) 0.36319(11) 0.0341(6) Uani 1 1 d . . .
H3A H 1.2427 0.1088 0.3438 0.051 Uiso 1 1 calc R . .
H3B H 1.2541 -0.0351 0.3260 0.051 Uiso 1 1 calc R . .
H3C H 1.2993 0.0243 0.3952 0.051 Uiso 1 1 calc R . .
C4 C 1.12223(12) 0.21561(18) 0.37875(10) 0.0240(5) Uani 1 1 d . . .
C5 C 1.09106(14) 0.2880(2) 0.32126(12) 0.0374(6) Uani 1 1 d . . .
H5 H 1.0624 0.2488 0.2823 0.045 Uiso 1 1 calc R . .
C6 C 1.10228(15) 0.4184(2) 0.32144(14) 0.0487(7) Uani 1 1 d . . .
H6 H 1.0820 0.4666 0.2822 0.058 Uiso 1 1 calc R . .
C7 C 1.14349(15) 0.4776(2) 0.37965(14) 0.0475(7) Uani 1 1 d . . .
H7 H 1.1506 0.5656 0.3799 0.057 Uiso 1 1 calc R . .
C8 C 1.17397(14) 0.4059(2) 0.43735(12) 0.0376(6) Uani 1 1 d . . .
H8 H 1.2016 0.4456 0.4767 0.045 Uiso 1 1 calc R . .
C9 C 1.16359(12) 0.27549(19) 0.43695(11) 0.0296(5) Uani 1 1 d . . .
H9 H 1.1845 0.2274 0.4760 0.035 Uiso 1 1 calc R . .
C10 C 0.97235(15) -0.2324(2) 0.37653(13) 0.0497(7) Uani 1 1 d U . .
H10A H 1.0101 -0.2594 0.3510 0.075 Uiso 1 1 calc R . .
H10B H 0.9525 -0.3057 0.3966 0.075 Uiso 1 1 calc R . .
H10C H 0.9939 -0.1749 0.4133 0.075 Uiso 1 1 calc R . .
C11 C 0.88151(15) -0.2531(2) 0.27088(12) 0.0448(7) Uani 1 1 d U . .
H11A H 0.9208 -0.2799 0.2472 0.067 Uiso 1 1 calc R . .
H11B H 0.8438 -0.2086 0.2385 0.067 Uiso 1 1 calc R . .
H11C H 0.8597 -0.3266 0.2889 0.067 Uiso 1 1 calc R . .
C12 C 0.85366(14) -0.1252(2) 0.36608(12) 0.0399(6) Uani 1 1 d U . .
H12A H 0.8445 -0.1914 0.3985 0.048 Uiso 1 1 calc R . .
H12B H 0.8077 -0.1119 0.3325 0.048 Uiso 1 1 calc R . .
C13 C 0.87466(15) -0.00267(19) 0.40630(12) 0.0393(6) Uani 1 1 d U . .
H13A H 0.8342 0.0224 0.4297 0.047 Uiso 1 1 calc R . .
H13B H 0.9188 -0.0173 0.4420 0.047 Uiso 1 1 calc R . .
C14 C 0.92748(15) 0.2070(2) 0.40194(12) 0.0471(7) Uani 1 1 d . . .
H14A H 0.9739 0.1772 0.4290 0.071 Uiso 1 1 calc R . .
H14B H 0.8960 0.2381 0.4329 0.071 Uiso 1 1 calc R . .
H14C H 0.9372 0.2747 0.3715 0.071 Uiso 1 1 calc R . .
C15 C 0.81932(16) 0.1490(3) 0.31887(13) 0.0567(8) Uani 1 1 d . . .
H15A H 0.8296 0.2169 0.2887 0.085 Uiso 1 1 calc R . .
H15B H 0.7882 0.1804 0.3501 0.085 Uiso 1 1 calc R . .
H15C H 0.7940 0.0808 0.2909 0.085 Uiso 1 1 calc R . .
N1 N 0.91236(10) -0.16773(16) 0.32899(8) 0.0304(5) Uani 1 1 d U . .
N2 N 0.88977(11) 0.10148(16) 0.35985(9) 0.0324(5) Uani 1 1 d U . .
O1 O 1.05767(8) 0.02608(12) 0.30637(6) 0.0273(4) Uani 1 1 d U . .
S1 S 1.10553(3) 0.04563(5) 0.38253(3) 0.02346(16) 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
Li1 O1 1.890(4) 2_755 ?
Li1 O1 1.914(4) . ?
Li1 N1 2.126(4) . ?
Li1 N2 2.133(4) . ?
Li1 Li1 2.609(7) 2_755 ?
C1 C2 1.498(3) . ?
C1 C3 1.499(3) . ?
C1 S1 1.646(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.380(3) . ?
C4 C9 1.385(3) . ?
C4 S1 1.809(2) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N1 1.458(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.466(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.463(3) . ?
C12 C13 1.513(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.472(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.466(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.464(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O1 S1 1.5827(13) . ?
O1 Li1 1.890(4) 2_755 ?

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 Li1 O1 91.97(16) 2_755 . ?
O1 Li1 N1 117.76(17) 2_755 . ?
O1 Li1 N1 115.77(18) . . ?
O1 Li1 N2 127.87(19) 2_755 . ?
O1 Li1 N2 119.19(17) . . ?
N1 Li1 N2 86.78(15) . . ?
O1 Li1 Li1 47.07(11) 2_755 2_755 ?
O1 Li1 Li1 46.31(12) . 2_755 ?
N1 Li1 Li1 121.20(11) . 2_755 ?
N2 Li1 Li1 151.43(11) . 2_755 ?
C2 C1 C3 116.41(19) . . ?
C2 C1 S1 115.12(17) . . ?
C3 C1 S1 123.45(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.34(19) . . ?
C5 C4 S1 121.72(16) . . ?
C9 C4 S1 118.81(15) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 112.0(2) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C12 111.72(18) . . ?
N2 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 N1 C12 111.04(18) . . ?
C10 N1 C11 109.76(18) . . ?
C12 N1 C11 110.70(18) . . ?
C10 N1 Li1 110.79(17) . . ?
C12 N1 Li1 103.09(16) . . ?
C11 N1 Li1 111.31(16) . . ?
C15 N2 C14 108.56(18) . . ?
C15 N2 C13 109.9(2) . . ?
C14 N2 C13 109.76(17) . . ?
C15 N2 Li1 109.24(17) . . ?
C14 N2 Li1 116.98(18) . . ?
C13 N2 Li1 102.18(15) . . ?
S1 O1 Li1 152.08(15) . 2_755 ?
S1 O1 Li1 121.28(13) . . ?
Li1 O1 Li1 86.62(17) 2_755 . ?
O1 S1 C1 119.55(9) . . ?
O1 S1 C4 99.02(8) . . ?
C1 S1 C4 102.36(10) . . ?

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
C9 C4 C5 C6 1.2(4) . . . . ?
S1 C4 C5 C6 177.11(19) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
S1 C4 C9 C8 -176.45(18) . . . . ?
N1 C12 C13 N2 58.5(3) . . . . ?
C13 C12 N1 C10 79.7(2) . . . . ?
C13 C12 N1 C11 -158.10(19) . . . . ?
C13 C12 N1 Li1 -39.0(2) . . . . ?
O1 Li1 N1 C10 122.0(2) 2_755 . . . ?
O1 Li1 N1 C10 14.7(2) . . . . ?
N2 Li1 N1 C10 -106.35(17) . . . . ?
Li1 Li1 N1 C10 67.5(3) 2_755 . . . ?
O1 Li1 N1 C12 -119.2(2) 2_755 . . . ?
O1 Li1 N1 C12 133.52(19) . . . . ?
N2 Li1 N1 C12 12.51(18) . . . . ?
Li1 Li1 N1 C12 -173.7(2) 2_755 . . . ?
O1 Li1 N1 C11 -0.5(3) 2_755 . . . ?
O1 Li1 N1 C11 -107.8(2) . . . . ?
N2 Li1 N1 C11 131.22(17) . . . . ?
Li1 Li1 N1 C11 -54.9(3) 2_755 . . . ?
C12 C13 N2 C15 74.7(3) . . . . ?
C12 C13 N2 C14 -165.9(2) . . . . ?
C12 C13 N2 Li1 -41.1(2) . . . . ?
O1 Li1 N2 C15 22.1(3) 2_755 . . . ?
O1 Li1 N2 C15 141.1(2) . . . . ?
N1 Li1 N2 C15 -101.05(18) . . . . ?
Li1 Li1 N2 C15 90.0(5) 2_755 . . . ?
O1 Li1 N2 C14 -101.7(3) 2_755 . . . ?
O1 Li1 N2 C14 17.3(3) . . . . ?
N1 Li1 N2 C14 135.17(17) . . . . ?
Li1 Li1 N2 C14 -33.8(6) 2_755 . . . ?
O1 Li1 N2 C13 138.5(2) 2_755 . . . ?
O1 Li1 N2 C13 -102.6(2) . . . . ?
N1 Li1 N2 C13 15.30(18) . . . . ?
Li1 Li1 N2 C13 -153.6(5) 2_755 . . . ?
O1 Li1 O1 S1 168.46(6) 2_755 . . . ?
N1 Li1 O1 S1 -69.3(2) . . . . ?
N2 Li1 O1 S1 32.2(2) . . . . ?
Li1 Li1 O1 S1 -178.79(19) 2_755 . . . ?
O1 Li1 O1 Li1 -12.7(2) 2_755 . . 2_755 ?
N1 Li1 O1 Li1 109.53(14) . . . 2_755 ?
N2 Li1 O1 Li1 -149.04(13) . . . 2_755 ?
Li1 O1 S1 C1 -30.5(3) 2_755 . . . ?
Li1 O1 S1 C1 146.92(16) . . . . ?
Li1 O1 S1 C4 79.3(3) 2_755 . . . ?
Li1 O1 S1 C4 -103.26(15) . . . . ?
C2 C1 S1 O1 -94.55(17) . . . . ?
C3 C1 S1 O1 59.4(2) . . . . ?
C2 C1 S1 C4 157.47(15) . . . . ?
C3 C1 S1 C4 -48.56(19) . . . . ?
C5 C4 S1 O1 3.9(2) . . . . ?
C9 C4 S1 O1 179.82(17) . . . . ?
C5 C4 S1 C1 127.0(2) . . . . ?
C9 C4 S1 C1 -57.08(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 1014088'
#######################################################################
#
#                 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_shelx

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Li2 N4 O2 S2, C4 H10 O'
_chemical_formula_sum            'C42 H64 Li2 N4 O3 S2'
_chemical_formula_weight         750.97

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   32.7559(17)
_cell_length_b                   14.9684(8)
_cell_length_c                   19.0716(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.636(4)
_cell_angle_gamma                90
_cell_volume                     9288.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10079
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.665


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74302
_exptl_absorpt_correction_T_max  0.99007
_exptl_absorpt_process_details   'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21650
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8090
_reflns_number_gt                3809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

One SPh(CHPh) fragment including S2A, C14A-26A was refined 
disordered on two positions with occupation factors of 
0.79vs.0.21. Additionally, one diethyl ether molecule as
 packing solvent was refined disordered on two positions,
 whereby here non-hydrogen atoms were refined isotropically 
only. The following constraints were applied:

DFIX  1.470 0.020 O3A C41A
DFIX  1.500 0.020 C41A C42A
DANG  2.450 0.040 O3A C42A
DFIX  1.450 0.020 O3A C39A
DFIX  1.500 0.020 C39A C40A
DANG  2.450 0.040 O3A C40A
DANG  2.450 0.040 C39A C41A
DFIX  1.470 0.020 O3B C41B
DFIX  1.500 0.020 C41B C42B
DANG  2.450 0.040 O3B C42B
DFIX  1.450 0.020 O3B C39B
DFIX  1.500 0.020 C39B C40B
DANG  2.450 0.040 O3B C40B
DANG  2.450 0.040 C39B C41B
FREE C41B C39B
DFIX     1.690   0.020 S2B C21B
DFIX     1.720   0.020 S2A C21A
DELU     0.010   0.010 C15B C16B C17B C18B C19B C20B
SIMU     0.040   0.080   1.700 C15B C16B C17B C18B C19B C20B
ISOR     0.100 C15B C16B C17B C18B C19B C20B
DELU     0.010   0.010 C21B C22B C23B C24B C25B C26B
SIMU     0.040   0.080   1.700 C21B C22B C23B C24B C25B C26B
ISOR     0.100 C21B C22B C23B C24B C25B C26B



;

_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     553
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.25732(8) 0.0721(2) 0.12116(16) 0.0715(8) Uani 1 1 d . . . . .
H1 H -0.2665 0.1233 0.1421 0.086 Uiso 1 1 calc R U . . .
C2 C -0.28722(9) 0.0069(2) 0.09199(16) 0.0701(8) Uani 1 1 d . . . . .
C3 C -0.27720(10) -0.0720(2) 0.06035(18) 0.0828(9) Uani 1 1 d . . . . .
H3 H -0.2496 -0.0864 0.0594 0.099 Uiso 1 1 calc R U . . .
C4 C -0.30715(13) -0.1304(2) 0.0299(2) 0.0976(11) Uani 1 1 d . . . . .
H4 H -0.2993 -0.1823 0.0082 0.117 Uiso 1 1 calc R U . . .
C5 C -0.34767(13) -0.1126(3) 0.0314(2) 0.1083(13) Uani 1 1 d . . . . .
H5 H -0.3675 -0.1523 0.0113 0.130 Uiso 1 1 calc R U . . .
C6 C -0.35894(12) -0.0358(3) 0.0626(3) 0.1178(14) Uani 1 1 d . . . . .
H6 H -0.3866 -0.0232 0.0639 0.141 Uiso 1 1 calc R U . . .
C7 C -0.32913(10) 0.0237(2) 0.0927(2) 0.0949(11) Uani 1 1 d . . . . .
H7 H -0.3373 0.0758 0.1137 0.114 Uiso 1 1 calc R U . . .
C8 C -0.19024(8) 0.17135(19) 0.11134(15) 0.0648(7) Uani 1 1 d . . . . .
C9 C -0.16337(9) 0.2105(2) 0.16258(18) 0.0826(9) Uani 1 1 d . . . . .
H9 H -0.1555 0.1807 0.2048 0.099 Uiso 1 1 calc R U . . .
C10 C -0.14795(11) 0.2948(3) 0.1511(2) 0.0980(11) Uani 1 1 d . . . . .
H10 H -0.1302 0.3220 0.1863 0.118 Uiso 1 1 calc R U . . .
C11 C -0.15838(11) 0.3384(2) 0.0893(2) 0.0954(11) Uani 1 1 d . . . . .
H11 H -0.1474 0.3945 0.0820 0.114 Uiso 1 1 calc R U . . .
C12 C -0.18525(10) 0.2995(2) 0.03728(19) 0.0862(9) Uani 1 1 d . . . . .
H12 H -0.1925 0.3291 -0.0052 0.103 Uiso 1 1 calc R U . . .
C13 C -0.20140(9) 0.2162(2) 0.04849(16) 0.0721(8) Uani 1 1 d . . . . .
H13 H -0.2199 0.1901 0.0137 0.087 Uiso 1 1 calc R U . . .
C14A C -0.05579(13) -0.0840(3) 0.3600(3) 0.0783(12) Uani 0.793(5) 1 d . . P A 1
H14A H -0.0338 -0.0567 0.3418 0.094 Uiso 0.793(5) 1 calc R U P A 1
C15A C -0.05271(17) -0.1782(3) 0.3771(3) 0.0769(19) Uani 0.793(5) 1 d G . P A 1
C16A C -0.07984(16) -0.2200(5) 0.4174(3) 0.088(2) Uani 0.793(5) 1 d G . P A 1
H16A H -0.1013 -0.1878 0.4330 0.105 Uiso 0.793(5) 1 calc R U P A 1
C17A C -0.0748(2) -0.3099(5) 0.4346(5) 0.114(3) Uani 0.793(5) 1 d G . P A 1
H17A H -0.0930 -0.3378 0.4616 0.137 Uiso 0.793(5) 1 calc R U P A 1
C18A C -0.0427(3) -0.3580(4) 0.4113(7) 0.134(4) Uani 0.793(5) 1 d G . P A 1
H18A H -0.0393 -0.4181 0.4228 0.160 Uiso 0.793(5) 1 calc R U P A 1
C19A C -0.0155(3) -0.3162(5) 0.3709(6) 0.128(3) Uani 0.793(5) 1 d G . P A 1
H19A H 0.0060 -0.3484 0.3554 0.153 Uiso 0.793(5) 1 calc R U P A 1
C20A C -0.02056(18) -0.2263(5) 0.3538(4) 0.0956(19) Uani 0.793(5) 1 d G . P A 1
H20A H -0.0024 -0.1983 0.3268 0.115 Uiso 0.793(5) 1 calc R U P A 1
S2A S -0.09674(4) -0.02202(8) 0.37157(7) 0.0712(6) Uani 0.793(5) 1 d D . P A 1
C21A C -0.0739(2) 0.0882(3) 0.3890(4) 0.0669(16) Uani 0.793(5) 1 d DG . P A 1
C22A C -0.0401(2) 0.1003(4) 0.4393(4) 0.0745(16) Uani 0.793(5) 1 d G . P A 1
H22A H -0.0270 0.0511 0.4615 0.089 Uiso 0.793(5) 1 calc R U P A 1
C23A C -0.0259(2) 0.1860(4) 0.4563(4) 0.094(3) Uani 0.793(5) 1 d G . P A 1
H23A H -0.0033 0.1941 0.4899 0.113 Uiso 0.793(5) 1 calc R U P A 1
C24A C -0.0455(2) 0.2596(3) 0.4231(4) 0.112(3) Uani 0.793(5) 1 d G . P A 1
H24A H -0.0360 0.3169 0.4345 0.134 Uiso 0.793(5) 1 calc R U P A 1
C25A C -0.07933(19) 0.2475(4) 0.3728(4) 0.099(2) Uani 0.793(5) 1 d G . P A 1
H25A H -0.0924 0.2967 0.3506 0.119 Uiso 0.793(5) 1 calc R U P A 1
C26A C -0.09354(16) 0.1618(4) 0.3558(3) 0.0863(19) Uani 0.793(5) 1 d G . P A 1
H26A H -0.1162 0.1537 0.3222 0.104 Uiso 0.793(5) 1 calc R U P A 1
S2B S -0.07474(17) -0.0202(3) 0.3362(3) 0.079(2) Uani 0.207(5) 1 d D . P A 2
C15B C -0.0665(5) -0.1838(13) 0.3988(10) 0.067(6) Uani 0.207(5) 1 d G U P A 2
C16B C -0.0849(6) -0.2369(15) 0.4461(11) 0.079(6) Uani 0.207(5) 1 d G U P A 2
H16B H -0.1056 -0.2135 0.4700 0.095 Uiso 0.207(5) 1 calc R U P A 2
C17B C -0.0722(9) -0.3248(16) 0.4576(17) 0.096(7) Uani 0.207(5) 1 d G U P A 2
H17B H -0.0845 -0.3603 0.4893 0.115 Uiso 0.207(5) 1 calc R U P A 2
C18B C -0.0412(11) -0.3597(15) 0.422(2) 0.106(8) Uani 0.207(5) 1 d G U P A 2
H18B H -0.0327 -0.4186 0.4296 0.127 Uiso 0.207(5) 1 calc R U P A 2
C19B C -0.0228(9) -0.307(2) 0.375(2) 0.109(9) Uani 0.207(5) 1 d G U P A 2
H19B H -0.0020 -0.3301 0.3506 0.131 Uiso 0.207(5) 1 calc R U P A 2
C20B C -0.0354(6) -0.2188(18) 0.3630(12) 0.089(7) Uani 0.207(5) 1 d G U P A 2
H20B H -0.0231 -0.1833 0.3313 0.107 Uiso 0.207(5) 1 calc R U P A 2
C14B C -0.0812(7) -0.0871(12) 0.4026(10) 0.094(6) Uani 0.207(5) 1 d . . P A 2
H14B H -0.0935 -0.0667 0.4413 0.113 Uiso 0.207(5) 1 calc R U P A 2
C21B C -0.0681(10) 0.0796(14) 0.3739(16) 0.080(8) Uani 0.207(5) 1 d DG U P A 2
C22B C -0.0416(11) 0.0756(12) 0.4362(18) 0.092(8) Uani 0.207(5) 1 d G U P A 2
H22B H -0.0339 0.0205 0.4560 0.110 Uiso 0.207(5) 1 calc R U P A 2
C23B C -0.0265(9) 0.1539(16) 0.4688(13) 0.083(7) Uani 0.207(5) 1 d G U P A 2
H23B H -0.0087 0.1512 0.5104 0.099 Uiso 0.207(5) 1 calc R U P A 2
C24B C -0.0380(8) 0.2362(12) 0.4391(14) 0.083(7) Uani 0.207(5) 1 d G U P A 2
H24B H -0.0280 0.2886 0.4609 0.099 Uiso 0.207(5) 1 calc R U P A 2
C25B C -0.0646(7) 0.2402(14) 0.3769(15) 0.094(8) Uani 0.207(5) 1 d G U P A 2
H25B H -0.0723 0.2953 0.3570 0.112 Uiso 0.207(5) 1 calc R U P A 2
C26B C -0.0797(6) 0.1619(19) 0.3443(12) 0.082(7) Uani 0.207(5) 1 d G U P A 2
H26B H -0.0974 0.1646 0.3026 0.098 Uiso 0.207(5) 1 calc R U P A 2
C27 C -0.15786(13) -0.1780(3) 0.1168(2) 0.1229(15) Uani 1 1 d . . . . .
H27A H -0.1696 -0.1362 0.0820 0.184 Uiso 1 1 calc R U . . .
H27B H -0.1519 -0.2330 0.0942 0.184 Uiso 1 1 calc R U . . .
H27C H -0.1770 -0.1890 0.1504 0.184 Uiso 1 1 calc R U . . .
C28 C -0.10181(15) -0.2046(3) 0.2065(3) 0.1297(16) Uani 1 1 d . . . . .
H28A H -0.1213 -0.2173 0.2390 0.195 Uiso 1 1 calc R U . . .
H28B H -0.0950 -0.2588 0.1837 0.195 Uiso 1 1 calc R U . . .
H28C H -0.0774 -0.1795 0.2317 0.195 Uiso 1 1 calc R U . . .
C29 C -0.05970(12) -0.0504(3) 0.1308(2) 0.1114(13) Uani 1 1 d . . . . .
H29A H -0.0447 -0.0710 0.1746 0.134 Uiso 1 1 calc R U . . .
H29B H -0.0401 -0.0414 0.0970 0.134 Uiso 1 1 calc R U . . .
C30 C -0.05079(12) 0.0942(3) 0.1865(2) 0.1180(14) Uani 1 1 d . . . . .
H30A H -0.0422 0.0657 0.2308 0.177 Uiso 1 1 calc R U . . .
H30B H -0.0273 0.1049 0.1620 0.177 Uiso 1 1 calc R U . . .
H30C H -0.0639 0.1500 0.1947 0.177 Uiso 1 1 calc R U . . .
C31 C -0.09036(13) -0.1203(3) 0.1032(2) 0.1154(14) Uani 1 1 d . . . . .
H31A H -0.1053 -0.0995 0.0593 0.138 Uiso 1 1 calc R U . . .
H31B H -0.0758 -0.1744 0.0931 0.138 Uiso 1 1 calc R U . . .
C32 C -0.09287(13) 0.0802(3) 0.0756(3) 0.1243(14) Uani 1 1 d . . . . .
H32A H -0.1061 0.1358 0.0841 0.186 Uiso 1 1 calc R U . . .
H32B H -0.0692 0.0915 0.0516 0.186 Uiso 1 1 calc R U . . .
H32C H -0.1117 0.0426 0.0468 0.186 Uiso 1 1 calc R U . . .
C33 C -0.25095(13) -0.1095(3) 0.2582(2) 0.1160(14) Uani 1 1 d . . . . .
H33A H -0.2647 -0.0558 0.2410 0.174 Uiso 1 1 calc R U . . .
H33B H -0.2366 -0.1348 0.2219 0.174 Uiso 1 1 calc R U . . .
H33C H -0.2708 -0.1515 0.2713 0.174 Uiso 1 1 calc R U . . .
C34 C -0.20049(17) -0.1691(3) 0.3467(3) 0.1483(19) Uani 1 1 d . . . . .
H34A H -0.1875 -0.1963 0.3095 0.222 Uiso 1 1 calc R U . . .
H34B H -0.1801 -0.1552 0.3855 0.222 Uiso 1 1 calc R U . . .
H34C H -0.2202 -0.2098 0.3623 0.222 Uiso 1 1 calc R U . . .
C35 C -0.22190(16) 0.1906(3) 0.3258(2) 0.1286(15) Uani 1 1 d . . . . .
H35A H -0.1968 0.2225 0.3223 0.193 Uiso 1 1 calc R U . . .
H35B H -0.2368 0.1846 0.2796 0.193 Uiso 1 1 calc R U . . .
H35C H -0.2383 0.2228 0.3559 0.193 Uiso 1 1 calc R U . . .
C36 C -0.18815(13) 0.1120(3) 0.4251(2) 0.1128(13) Uani 1 1 d . . . . .
H36A H -0.1635 0.1446 0.4197 0.169 Uiso 1 1 calc R U . . .
H36B H -0.2041 0.1442 0.4560 0.169 Uiso 1 1 calc R U . . .
H36C H -0.1811 0.0543 0.4449 0.169 Uiso 1 1 calc R U . . .
C37 C -0.24939(14) 0.0526(3) 0.3611(2) 0.1222(14) Uani 1 1 d . . . . .
H37A H -0.2672 0.0579 0.3171 0.147 Uiso 1 1 calc R U . . .
H37B H -0.2635 0.0789 0.3981 0.147 Uiso 1 1 calc R U . . .
C38 C -0.24166(15) -0.0438(3) 0.3771(2) 0.1189(14) Uani 1 1 d . . . . .
H38A H -0.2245 -0.0494 0.4219 0.143 Uiso 1 1 calc R U . . .
H38B H -0.2676 -0.0735 0.3814 0.143 Uiso 1 1 calc R U . . .
C39A C -0.4011(3) 0.0306(7) 0.2526(7) 0.145(4) Uiso 0.535(9) 1 d D . P B 1
H39A H -0.4183 0.0836 0.2505 0.174 Uiso 0.535(9) 1 calc R U P B 1
H39B H -0.4009 0.0082 0.2049 0.174 Uiso 0.535(9) 1 calc R U P B 1
C40A C -0.3567(3) 0.0549(8) 0.2842(7) 0.161(5) Uiso 0.535(9) 1 d D . P B 1
H40A H -0.3459 0.0995 0.2553 0.242 Uiso 0.535(9) 1 calc R U P B 1
H40B H -0.3571 0.0778 0.3311 0.242 Uiso 0.535(9) 1 calc R U P B 1
H40C H -0.3397 0.0025 0.2856 0.242 Uiso 0.535(9) 1 calc R U P B 1
O3A O -0.4183(2) -0.0379(5) 0.2963(5) 0.134(3) Uiso 0.535(9) 1 d D . P B 1
C41A C -0.4580(5) -0.0570(12) 0.2858(12) 0.249(8) Uiso 0.535(9) 1 d D . P B 1
H41A H -0.4672 -0.0441 0.2366 0.299 Uiso 0.535(9) 1 calc R U P B 1
H41B H -0.4720 -0.0152 0.3137 0.299 Uiso 0.535(9) 1 calc R U P B 1
C42A C -0.4734(7) -0.1480(14) 0.3008(16) 0.349(13) Uiso 0.535(9) 1 d D . P B 1
H42A H -0.5028 -0.1495 0.2901 0.524 Uiso 0.535(9) 1 calc R U P B 1
H42B H -0.4613 -0.1911 0.2722 0.524 Uiso 0.535(9) 1 calc R U P B 1
H42C H -0.4661 -0.1619 0.3498 0.524 Uiso 0.535(9) 1 calc R U P B 1
C40B C -0.3751(7) 0.0364(14) 0.2552(11) 0.221(8) Uiso 0.465(9) 1 d D . P B 2
H40D H -0.3607 0.0924 0.2590 0.332 Uiso 0.465(9) 1 calc R U P B 2
H40E H -0.3557 -0.0117 0.2626 0.332 Uiso 0.465(9) 1 calc R U P B 2
H40F H -0.3901 0.0313 0.2090 0.332 Uiso 0.465(9) 1 calc R U P B 2
C41B C -0.4544(6) -0.0434(13) 0.3834(11) 0.234(9) Uiso 0.465(9) 1 d D . P B 2
H41C H -0.4392 -0.0321 0.4293 0.280 Uiso 0.465(9) 1 calc R U P B 2
H41D H -0.4796 -0.0087 0.3788 0.280 Uiso 0.465(9) 1 calc R U P B 2
C39B C -0.4053(4) 0.0321(9) 0.3112(8) 0.147(5) Uiso 0.465(9) 1 d D . P B 2
H39C H -0.3880 0.0432 0.3552 0.177 Uiso 0.465(9) 1 calc R U P B 2
H39D H -0.4218 0.0855 0.3025 0.177 Uiso 0.465(9) 1 calc R U P B 2
C42B C -0.4624(9) -0.1335(16) 0.3734(18) 0.343(15) Uiso 0.465(9) 1 d D . P B 2
H42D H -0.4789 -0.1543 0.4086 0.515 Uiso 0.465(9) 1 calc R U P B 2
H42E H -0.4770 -0.1428 0.3273 0.515 Uiso 0.465(9) 1 calc R U P B 2
H42F H -0.4370 -0.1660 0.3774 0.515 Uiso 0.465(9) 1 calc R U P B 2
O3B O -0.4299(6) -0.0238(13) 0.3272(12) 0.289(9) Uiso 0.465(9) 1 d D . P B 2
Li1 Li -0.18286(16) 0.0130(3) 0.2885(3) 0.0768(13) Uani 1 1 d . . . . .
Li2 Li -0.12719(15) -0.0132(4) 0.2005(3) 0.0821(14) Uani 1 1 d . . . . .
N1 N -0.21234(10) 0.1009(2) 0.35572(15) 0.0916(8) Uani 1 1 d . . . . .
N2 N -0.22104(10) -0.0881(2) 0.32107(17) 0.0985(9) Uani 1 1 d . . . . .
N3 N -0.08011(8) 0.0355(2) 0.14317(17) 0.0948(9) Uani 1 1 d . . . . .
N4 N -0.11963(9) -0.1408(2) 0.15350(17) 0.0959(9) Uani 1 1 d . . . . .
O1 O -0.18256(6) 0.02941(13) 0.18960(11) 0.0751(6) Uani 1 1 d . . . . .
O2 O -0.12485(6) -0.00265(15) 0.30062(12) 0.0897(7) Uani 1 1 d . . . . .
S1 S -0.20779(2) 0.05850(5) 0.11859(4) 0.0692(2) 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
C1 C2 1.447(4) . ?
C1 S1 1.641(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.369(4) . ?
C8 C13 1.386(4) . ?
C8 S1 1.795(3) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14A C15A 1.448(7) . ?
C14A S2A 1.666(5) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
S2A O2 1.573(2) . ?
S2A C21A 1.826(5) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
S2B C14B 1.65(2) . ?
S2B C21B 1.661(15) . ?
S2B O2 1.722(5) . ?
S2B Li2 2.939(7) . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C15B C14B 1.53(3) . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C14B H14B 0.9300 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C27 N4 1.471(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N4 1.462(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N3 1.480(5) . ?
C29 C31 1.503(5) . ?
C29 Li2 2.764(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.481(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N4 1.465(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N3 1.470(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N2 1.493(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N2 1.445(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N1 1.477(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N1 1.471(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N1 1.427(5) . ?
C37 C38 1.491(6) . ?
C37 Li1 2.778(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N2 1.485(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39A O3A 1.474(11) . ?
C39A C40A 1.553(13) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
O3A C41A 1.323(15) . ?
C41A C42A 1.491(15) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C40B C39B 1.538(15) . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B C42B 1.383(16) . ?
C41B O3B 1.441(15) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C39B O3B 1.224(14) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
Li1 O2 1.902(6) . ?
Li1 O1 1.903(6) . ?
Li1 N2 2.103(6) . ?
Li1 N1 2.144(6) . ?
Li1 Li2 2.647(8) . ?
Li2 O2 1.909(6) . ?
Li2 O1 1.911(5) . ?
Li2 N3 2.120(6) . ?
Li2 N4 2.136(6) . ?
O1 S1 1.5645(19) . ?

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
C2 C1 S1 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
S1 C1 H1 118.9 . . ?
C3 C2 C7 116.2(3) . . ?
C3 C2 C1 124.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 121.5(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 S1 122.2(2) . . ?
C13 C8 S1 117.9(2) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15A C14A S2A 123.3(4) . . ?
C15A C14A H14A 118.4 . . ?
S2A C14A H14A 118.4 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 122.0(5) . . ?
C20A C15A C14A 117.9(5) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
O2 S2A C14A 112.9(2) . . ?
O2 S2A C21A 100.2(2) . . ?
C14A S2A C21A 102.0(3) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A S2A 121.3(4) . . ?
C26A C21A S2A 118.4(4) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C14B S2B C21B 103.6(14) . . ?
C14B S2B O2 101.2(9) . . ?
C21B S2B O2 96.0(11) . . ?
C14B S2B Li2 125.8(7) . . ?
C21B S2B Li2 112.5(12) . . ?
O2 S2B Li2 38.17(17) . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C14B 110.2(15) . . ?
C20B C15B C14B 129.2(15) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C15B C14B S2B 117.9(17) . . ?
C15B C14B H14B 121.0 . . ?
S2B C14B H14B 121.0 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B S2B 111.6(19) . . ?
C26B C21B S2B 127.3(19) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 111.4(3) . . ?
N3 C29 Li2 49.3(2) . . ?
C31 C29 Li2 76.7(3) . . ?
N3 C29 H29A 109.3 . . ?
C31 C29 H29A 109.3 . . ?
Li2 C29 H29A 90.1 . . ?
N3 C29 H29B 109.3 . . ?
C31 C29 H29B 109.4 . . ?
Li2 C29 H29B 156.8 . . ?
H29A C29 H29B 108.0 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C29 112.2(3) . . ?
N4 C31 H31A 109.2 . . ?
C29 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C29 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 112.3(4) . . ?
N1 C37 Li1 49.4(2) . . ?
C38 C37 Li1 76.8(3) . . ?
N1 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
Li1 C37 H37A 90.8 . . ?
N1 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
Li1 C37 H37B 156.4 . . ?
H37A C37 H37B 107.9 . . ?
N2 C38 C37 111.4(3) . . ?
N2 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
N2 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
O3A C39A C40A 110.3(9) . . ?
O3A C39A H39A 109.6 . . ?
C40A C39A H39A 109.5 . . ?
O3A C39A H39B 109.4 . . ?
C40A C39A H39B 109.9 . . ?
H39A C39A H39B 108.2 . . ?
C39A C40A H40A 109.4 . . ?
C39A C40A H40B 109.7 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.3 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C41A O3A C39A 119.8(11) . . ?
O3A C41A C42A 121.1(16) . . ?
O3A C41A H41A 106.6 . . ?
C42A C41A H41A 106.8 . . ?
O3A C41A H41B 107.7 . . ?
C42A C41A H41B 107.0 . . ?
H41A C41A H41B 106.8 . . ?
C41A C42A H42A 109.8 . . ?
C41A C42A H42B 109.4 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.2 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.8 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.1 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42B C41B O3B 102.1(17) . . ?
C42B C41B H41C 111.6 . . ?
O3B C41B H41C 109.5 . . ?
C42B C41B H41D 112.2 . . ?
O3B C41B H41D 112.0 . . ?
H41C C41B H41D 109.3 . . ?
O3B C39B C40B 134.1(17) . . ?
O3B C39B H39C 102.1 . . ?
C40B C39B H39C 103.7 . . ?
O3B C39B H39D 104.3 . . ?
C40B C39B H39D 104.4 . . ?
H39C C39B H39D 105.5 . . ?
C41B C42B H42D 108.7 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 110.2 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C39B O3B C41B 140(2) . . ?
O2 Li1 O1 91.0(3) . . ?
O2 Li1 N2 119.7(3) . . ?
O1 Li1 N2 117.2(3) . . ?
O2 Li1 N1 121.0(3) . . ?
O1 Li1 N1 124.6(3) . . ?
N2 Li1 N1 86.6(2) . . ?
O2 Li1 Li2 46.14(17) . . ?
O1 Li1 Li2 46.19(17) . . ?
N2 Li1 Li2 123.9(3) . . ?
N1 Li1 Li2 149.5(3) . . ?
O2 Li1 C37 142.7(3) . . ?
O1 Li1 C37 124.1(3) . . ?
N2 Li1 C37 58.56(19) . . ?
N1 Li1 C37 30.36(14) . . ?
Li2 Li1 C37 170.3(3) . . ?
O2 Li2 O1 90.5(3) . . ?
O2 Li2 N3 122.7(3) . . ?
O1 Li2 N3 124.5(3) . . ?
O2 Li2 N4 120.0(3) . . ?
O1 Li2 N4 114.1(3) . . ?
N3 Li2 N4 88.0(2) . . ?
O2 Li2 Li1 45.91(17) . . ?
O1 Li2 Li1 45.93(17) . . ?
N3 Li2 Li1 150.6(3) . . ?
N4 Li2 Li1 121.4(3) . . ?
O2 Li2 C29 123.8(2) . . ?
O1 Li2 C29 144.8(3) . . ?
N3 Li2 C29 31.96(14) . . ?
N4 Li2 C29 58.71(18) . . ?
Li1 Li2 C29 169.3(3) . . ?
O2 Li2 S2B 33.88(17) . . ?
O1 Li2 S2B 123.9(3) . . ?
N3 Li2 S2B 94.6(2) . . ?
N4 Li2 S2B 104.7(2) . . ?
Li1 Li2 S2B 79.7(2) . . ?
C29 Li2 S2B 89.9(2) . . ?
C37 N1 C36 111.5(3) . . ?
C37 N1 C35 110.1(4) . . ?
C36 N1 C35 108.3(3) . . ?
C37 N1 Li1 100.2(3) . . ?
C36 N1 Li1 112.0(3) . . ?
C35 N1 Li1 114.6(3) . . ?
C34 N2 C38 111.3(4) . . ?
C34 N2 C33 109.2(3) . . ?
C38 N2 C33 111.3(3) . . ?
C34 N2 Li1 115.8(3) . . ?
C38 N2 Li1 103.1(3) . . ?
C33 N2 Li1 105.9(3) . . ?
C32 N3 C29 110.1(3) . . ?
C32 N3 C30 108.6(3) . . ?
C29 N3 C30 109.2(3) . . ?
C32 N3 Li2 117.3(3) . . ?
C29 N3 Li2 98.8(3) . . ?
C30 N3 Li2 112.4(3) . . ?
C28 N4 C31 110.5(3) . . ?
C28 N4 C27 109.4(3) . . ?
C31 N4 C27 110.7(3) . . ?
C28 N4 Li2 110.5(3) . . ?
C31 N4 Li2 101.8(3) . . ?
C27 N4 Li2 113.8(3) . . ?
S1 O1 Li1 146.2(2) . . ?
S1 O1 Li2 125.9(2) . . ?
Li1 O1 Li2 87.9(2) . . ?
S2A O2 Li1 127.2(2) . . ?
S2B O2 Li1 163.7(3) . . ?
S2A O2 Li2 142.9(2) . . ?
S2B O2 Li2 108.0(3) . . ?
Li1 O2 Li2 88.0(2) . . ?
O1 S1 C1 115.70(14) . . ?
O1 S1 C8 100.76(12) . . ?
C1 S1 C8 102.26(14) . . ?

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
S1 C1 C2 C3 0.7(4) . . . . ?
S1 C1 C2 C7 -177.1(3) . . . . ?
C7 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -176.7(3) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C3 C2 C7 C6 -0.4(5) . . . . ?
C1 C2 C7 C6 177.5(4) . . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
S1 C8 C9 C10 174.0(3) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C8 -0.9(5) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
S1 C8 C13 C12 -173.1(2) . . . . ?
S2A C14A C15A C16A -13.4(6) . . . . ?
S2A C14A C15A C20A 168.8(4) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C17A -177.7(6) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C14A C15A C20A C19A 177.8(6) . . . . ?
C15A C14A S2A O2 -103.3(4) . . . . ?
C15A C14A S2A C21A 150.1(4) . . . . ?
O2 S2A C21A C22A -166.5(3) . . . . ?
C14A S2A C21A C22A -50.3(4) . . . . ?
O2 S2A C21A C26A 19.7(5) . . . . ?
C14A S2A C21A C26A 135.9(4) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
S2A C21A C22A C23A -173.7(6) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
S2A C21A C26A C25A 173.9(5) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
C14B C15B C16B C17B -172.2(19) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C14B C15B C20B C19B 171(2) . . . . ?
C16B C15B C14B S2B -161.9(14) . . . . ?
C20B C15B C14B S2B 27(3) . . . . ?
C21B S2B C14B C15B -148.9(17) . . . . ?
O2 S2B C14B C15B 112.1(15) . . . . ?
Li2 S2B C14B C15B 79.8(19) . . . . ?
C14B S2B C21B C22B 44.4(14) . . . . ?
O2 S2B C21B C22B 147.4(10) . . . . ?
Li2 S2B C21B C22B -176.9(10) . . . . ?
C14B S2B C21B C26B -148(2) . . . . ?
O2 S2B C21B C26B -45(2) . . . . ?
Li2 S2B C21B C26B -9(3) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
S2B C21B C22B C23B 169(2) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
S2B C21B C26B C25B -167(3) . . . . ?
N3 C29 C31 N4 -62.2(5) . . . . ?
Li2 C29 C31 N4 -26.6(3) . . . . ?
N1 C37 C38 N2 -60.3(5) . . . . ?
Li1 C37 C38 N2 -25.4(3) . . . . ?
C40A C39A O3A C41A 168.5(13) . . . . ?
C39A O3A C41A C42A 150.5(19) . . . . ?
C40B C39B O3B C41B 167(2) . . . . ?
C42B C41B O3B C39B -160(3) . . . . ?
C38 C37 N1 C36 -71.3(4) . . . . ?
Li1 C37 N1 C36 -118.7(3) . . . . ?
C38 C37 N1 C35 168.4(3) . . . . ?
Li1 C37 N1 C35 121.1(3) . . . . ?
C38 C37 N1 Li1 47.3(4) . . . . ?
C37 C38 N2 C34 159.2(4) . . . . ?
C37 C38 N2 C33 -78.7(4) . . . . ?
C37 C38 N2 Li1 34.4(4) . . . . ?
C31 C29 N3 C32 -75.0(4) . . . . ?
Li2 C29 N3 C32 -123.4(3) . . . . ?
C31 C29 N3 C30 165.8(4) . . . . ?
Li2 C29 N3 C30 117.5(4) . . . . ?
C31 C29 N3 Li2 48.4(4) . . . . ?
C29 C31 N4 C28 -82.3(4) . . . . ?
C29 C31 N4 C27 156.4(3) . . . . ?
C29 C31 N4 Li2 35.1(4) . . . . ?
C14A S2A O2 S2B -32.0(3) . . . . ?
C21A S2A O2 S2B 75.8(4) . . . . ?
C14A S2A O2 Li1 148.5(3) . . . . ?
C21A S2A O2 Li1 -103.7(3) . . . . ?
C14A S2A O2 Li2 -9.6(4) . . . . ?
C21A S2A O2 Li2 98.2(4) . . . . ?
C14B S2B O2 S2A 30.6(7) . . . . ?
C21B S2B O2 S2A -74.6(12) . . . . ?
Li2 S2B O2 S2A 166.0(3) . . . . ?
C14B S2B O2 Li1 31.8(13) . . . . ?
C21B S2B O2 Li1 -73.4(15) . . . . ?
Li2 S2B O2 Li1 167.3(10) . . . . ?
C14B S2B O2 Li2 -135.4(8) . . . . ?
C21B S2B O2 Li2 119.3(12) . . . . ?
Li1 O1 S1 C1 -10.8(4) . . . . ?
Li2 O1 S1 C1 167.5(3) . . . . ?
Li1 O1 S1 C8 98.5(4) . . . . ?
Li2 O1 S1 C8 -83.1(3) . . . . ?
C2 C1 S1 O1 -103.7(3) . . . . ?
C2 C1 S1 C8 147.8(3) . . . . ?
C9 C8 S1 O1 -3.0(3) . . . . ?
C13 C8 S1 O1 170.5(2) . . . . ?
C9 C8 S1 C1 116.5(3) . . . . ?
C13 C8 S1 C1 -69.9(3) . . . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.038

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1014089'
#######################################################################
#
#                 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_c:\i2t0626

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 O2 S'
_chemical_formula_sum            'C16 H18 O2 S'
_chemical_formula_weight         274.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   8.9651(6)
_cell_length_b                   11.9261(7)
_cell_length_c                   13.2831(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.343(6)
_cell_angle_gamma                90.00
_cell_volume                     1397.13(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6809
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      29.54

_exptl_crystal_description       skewer
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87886
_exptl_absorpt_correction_T_max  0.97224
_exptl_absorpt_process_details   
'Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Spek, A.L. (2009). Acta Cryst. D65, 148-155.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  IPDS2T
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8902
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2736
_reflns_number_gt                2284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.0077P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2736
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.95874(13) 0.19495(10) 0.21255(9) 0.0245(2) Uani 1 1 d . . .
C11 C 1.09090(13) 0.17193(10) 0.39865(9) 0.0255(2) Uani 1 1 d . . .
C4 C 0.64478(12) 0.14033(10) 0.17570(9) 0.0252(2) Uani 1 1 d . . .
C10 C 0.94237(13) 0.19316(10) 0.32628(8) 0.0250(2) Uani 1 1 d . . .
H12 H 0.8696 0.1323 0.3360 0.030 Uiso 1 1 calc R . .
C16 C 1.13236(14) 0.06373(11) 0.43148(9) 0.0302(3) Uani 1 1 d . . .
H17 H 1.0681 0.0026 0.4068 0.036 Uiso 1 1 calc R . .
C5 C 0.61508(14) 0.04101(11) 0.12157(10) 0.0310(3) Uani 1 1 d . . .
H7 H 0.6693 0.0227 0.0686 0.037 Uiso 1 1 calc R . .
C7 C 0.42542(15) -0.00366(11) 0.22202(10) 0.0355(3) Uani 1 1 d . . .
H9 H 0.3494 -0.0529 0.2377 0.043 Uiso 1 1 calc R . .
C12 C 1.18638(15) 0.26012(11) 0.43634(9) 0.0317(3) Uani 1 1 d . . .
H13 H 1.1600 0.3347 0.4150 0.038 Uiso 1 1 calc R . .
C8 C 0.45595(14) 0.09537(12) 0.27548(10) 0.0344(3) Uani 1 1 d . . .
H10 H 0.4013 0.1137 0.3283 0.041 Uiso 1 1 calc R . .
C14 C 1.35977(15) 0.13234(13) 0.53615(10) 0.0395(3) Uani 1 1 d . . .
H15 H 1.4516 0.1191 0.5827 0.047 Uiso 1 1 calc R . .
C15 C 1.26619(15) 0.04358(12) 0.49981(10) 0.0369(3) Uani 1 1 d . . .
H16 H 1.2933 -0.0308 0.5215 0.044 Uiso 1 1 calc R . .
C6 C 0.50556(16) -0.03131(11) 0.14555(11) 0.0364(3) Uani 1 1 d . . .
H8 H 0.4854 -0.1000 0.1095 0.044 Uiso 1 1 calc R . .
C9 C 0.56559(14) 0.16834(11) 0.25280(10) 0.0300(3) Uani 1 1 d . . .
H11 H 0.5863 0.2366 0.2895 0.036 Uiso 1 1 calc R . .
C13 C 1.31959(15) 0.24020(13) 0.50471(10) 0.0380(3) Uani 1 1 d . . .
H14 H 1.3837 0.3011 0.5301 0.046 Uiso 1 1 calc R . .
C2 C 0.99863(15) 0.08080(11) 0.17440(10) 0.0328(3) Uani 1 1 d . . .
H2 H 0.9935 0.0837 0.1001 0.039 Uiso 1 1 calc R . .
H1 H 0.9266 0.0248 0.1907 0.039 Uiso 1 1 calc R . .
H3 H 1.1015 0.0602 0.2077 0.039 Uiso 1 1 calc R . .
C3 C 1.06917(14) 0.28481(11) 0.18941(10) 0.0316(3) Uani 1 1 d . . .
H4 H 1.0607 0.2927 0.1152 0.038 Uiso 1 1 calc R . .
H5 H 1.1730 0.2630 0.2196 0.038 Uiso 1 1 calc R . .
H6 H 1.0447 0.3565 0.2187 0.038 Uiso 1 1 calc R . .
O2 O 0.87719(10) 0.29796(8) 0.34553(7) 0.0323(2) Uani 1 1 d . . .
H18 H 0.858(2) 0.2940(14) 0.4053(14) 0.048 Uiso 1 1 d . . .
O1 O 0.77778(11) 0.21335(9) 0.02761(7) 0.0399(2) Uani 1 1 d . . .
S S 0.77176(3) 0.24153(2) 0.13704(2) 0.02668(10) 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
C1 C2 1.5175(17) . ?
C1 C3 1.5272(16) . ?
C1 C10 1.5440(15) . ?
C1 S 1.8764(12) . ?
C11 C16 1.3911(17) . ?
C11 C12 1.3913(17) . ?
C11 C10 1.5171(16) . ?
C4 C5 1.3864(17) . ?
C4 C9 1.3877(16) . ?
C4 S 1.7961(12) . ?
C10 O2 1.4222(15) . ?
C10 H12 1.0000 . ?
C16 C15 1.3893(18) . ?
C16 H17 0.9500 . ?
C5 C6 1.3863(19) . ?
C5 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C7 C6 1.3852(19) . ?
C7 H9 0.9500 . ?
C12 C13 1.3849(19) . ?
C12 H13 0.9500 . ?
C8 C9 1.3859(18) . ?
C8 H10 0.9500 . ?
C14 C13 1.380(2) . ?
C14 C15 1.383(2) . ?
C14 H15 0.9500 . ?
C15 H16 0.9500 . ?
C6 H8 0.9500 . ?
C9 H11 0.9500 . ?
C13 H14 0.9500 . ?
C2 H2 0.9800 . ?
C2 H1 0.9800 . ?
C2 H3 0.9800 . ?
C3 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
O2 H18 0.844(18) . ?
O1 S 1.5023(9) . ?

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
C2 C1 C3 111.24(10) . . ?
C2 C1 C10 112.57(10) . . ?
C3 C1 C10 112.68(10) . . ?
C2 C1 S 109.18(8) . . ?
C3 C1 S 103.53(8) . . ?
C10 C1 S 107.12(7) . . ?
C16 C11 C12 118.42(11) . . ?
C16 C11 C10 120.54(11) . . ?
C12 C11 C10 121.01(11) . . ?
C5 C4 C9 120.82(11) . . ?
C5 C4 S 119.90(9) . . ?
C9 C4 S 118.93(9) . . ?
O2 C10 C11 112.02(10) . . ?
O2 C10 C1 106.15(9) . . ?
C11 C10 C1 113.30(9) . . ?
O2 C10 H12 108.4 . . ?
C11 C10 H12 108.4 . . ?
C1 C10 H12 108.4 . . ?
C15 C16 C11 121.07(12) . . ?
C15 C16 H17 119.5 . . ?
C11 C16 H17 119.5 . . ?
C6 C5 C4 119.37(11) . . ?
C6 C5 H7 120.3 . . ?
C4 C5 H7 120.3 . . ?
C8 C7 C6 120.01(12) . . ?
C8 C7 H9 120.0 . . ?
C6 C7 H9 120.0 . . ?
C13 C12 C11 120.58(12) . . ?
C13 C12 H13 119.7 . . ?
C11 C12 H13 119.7 . . ?
C7 C8 C9 120.56(12) . . ?
C7 C8 H10 119.7 . . ?
C9 C8 H10 119.7 . . ?
C13 C14 C15 119.93(12) . . ?
C13 C14 H15 120.0 . . ?
C15 C14 H15 120.0 . . ?
C14 C15 C16 119.62(13) . . ?
C14 C15 H16 120.2 . . ?
C16 C15 H16 120.2 . . ?
C7 C6 C5 120.16(12) . . ?
C7 C6 H8 119.9 . . ?
C5 C6 H8 119.9 . . ?
C8 C9 C4 119.08(12) . . ?
C8 C9 H11 120.5 . . ?
C4 C9 H11 120.5 . . ?
C14 C13 C12 120.38(13) . . ?
C14 C13 H14 119.8 . . ?
C12 C13 H14 119.8 . . ?
C1 C2 H2 109.5 . . ?
C1 C2 H1 109.5 . . ?
H2 C2 H1 109.5 . . ?
C1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
C1 C3 H4 109.5 . . ?
C1 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
C1 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C10 O2 H18 106.3(12) . . ?
O1 S C4 105.13(6) . . ?
O1 S C1 105.49(5) . . ?
C4 S C1 101.51(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
C16 C11 C10 O2 146.21(10) . . . . ?
C12 C11 C10 O2 -31.69(15) . . . . ?
C16 C11 C10 C1 -93.74(13) . . . . ?
C12 C11 C10 C1 88.36(13) . . . . ?
C2 C1 C10 O2 -169.00(10) . . . . ?
C3 C1 C10 O2 64.21(12) . . . . ?
S C1 C10 O2 -48.99(10) . . . . ?
C2 C1 C10 C11 67.65(13) . . . . ?
C3 C1 C10 C11 -59.13(13) . . . . ?
S C1 C10 C11 -172.33(8) . . . . ?
C12 C11 C16 C15 -0.35(17) . . . . ?
C10 C11 C16 C15 -178.31(11) . . . . ?
C9 C4 C5 C6 -0.46(18) . . . . ?
S C4 C5 C6 -173.54(10) . . . . ?
C16 C11 C12 C13 0.15(18) . . . . ?
C10 C11 C12 C13 178.10(11) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C11 C16 C15 C14 0.17(19) . . . . ?
C8 C7 C6 C5 -0.9(2) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C7 C8 C9 C4 -0.19(19) . . . . ?
C5 C4 C9 C8 0.15(18) . . . . ?
S C4 C9 C8 173.29(10) . . . . ?
C15 C14 C13 C12 -0.4(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C5 C4 S O1 20.07(11) . . . . ?
C9 C4 S O1 -153.14(10) . . . . ?
C5 C4 S C1 -89.65(10) . . . . ?
C9 C4 S C1 97.14(10) . . . . ?
C2 C1 S O1 -43.24(9) . . . . ?
C3 C1 S O1 75.32(9) . . . . ?
C10 C1 S O1 -165.40(8) . . . . ?
C2 C1 S C4 66.20(9) . . . . ?
C3 C1 S C4 -175.23(8) . . . . ?
C10 C1 S C4 -55.96(9) . . . . ?

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
O2 H18 O1 0.844(18) 1.892(19) 2.7269(12) 169.8(17) 4_566

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 1014090'
#######################################################################
#
#                 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_c:\i2t0649

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 O2 S'
_chemical_formula_sum            'C20 H18 O2 S'
_chemical_formula_weight         322.40

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.2113(4)
_cell_length_b                   6.4407(3)
_cell_length_c                   24.1690(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.848(3)
_cell_angle_gamma                90.00
_cell_volume                     1651.63(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17476
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      29.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80500
_exptl_absorpt_correction_T_max  0.98911
_exptl_absorpt_process_details   
'Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Spek, A.L. (2009). Acta Cryst. D65, 148-155.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21236
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3228
_reflns_number_gt                2836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3228
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.33739(11) -0.81647(19) -0.07618(5) 0.0328(3) Uani 1 1 d . . .
H1 H 0.3613 -0.9661 -0.0691 0.039 Uiso 1 1 calc R . .
C9 C 0.20446(11) -0.80689(19) -0.11699(5) 0.0331(3) Uani 1 1 d . . .
C15 C 0.39628(11) -0.80511(19) -0.17920(5) 0.0345(3) Uani 1 1 d . . .
C3 C 0.27093(11) -0.78874(19) 0.01395(5) 0.0341(3) Uani 1 1 d . . .
C2 C 0.36093(11) -0.71188(18) -0.01643(5) 0.0334(3) Uani 1 1 d . . .
H2 H 0.3505 -0.5584 -0.0222 0.040 Uiso 1 1 calc R . .
C10 C 0.14958(12) -0.9832(2) -0.14820(5) 0.0393(3) Uani 1 1 d . . .
H8 H 0.1962 -1.1089 -0.1430 0.047 Uiso 1 1 calc R . .
C4 C 0.27201(13) -0.9936(2) 0.03159(5) 0.0407(3) Uani 1 1 d . . .
H3 H 0.3304 -1.0888 0.0246 0.049 Uiso 1 1 calc R . .
C16 C 0.43346(12) -1.0054(2) -0.18672(6) 0.0424(3) Uani 1 1 d . . .
H13 H 0.4832 -1.0841 -0.1542 0.051 Uiso 1 1 calc R . .
C20 C 0.32448(12) -0.6873(2) -0.22585(6) 0.0406(3) Uani 1 1 d . . .
H17 H 0.2994 -0.5505 -0.2199 0.049 Uiso 1 1 calc R . .
C14 C 0.13472(12) -0.6243(2) -0.12571(6) 0.0395(3) Uani 1 1 d . . .
H12 H 0.1710 -0.5021 -0.1051 0.047 Uiso 1 1 calc R . .
C8 C 0.18480(14) -0.6529(2) 0.02466(6) 0.0478(3) Uani 1 1 d . . .
H7 H 0.1837 -0.5115 0.0133 0.057 Uiso 1 1 calc R . .
C17 C 0.39666(14) -1.0890(2) -0.24263(7) 0.0498(3) Uani 1 1 d . . .
H14 H 0.4201 -1.2269 -0.2486 0.060 Uiso 1 1 calc R . .
C19 C 0.28962(13) -0.7722(3) -0.28151(6) 0.0502(4) Uani 1 1 d . . .
H16 H 0.2407 -0.6931 -0.3141 0.060 Uiso 1 1 calc R . .
C11 C 0.02705(13) -0.9767(2) -0.18700(6) 0.0475(3) Uani 1 1 d . . .
H9 H -0.0096 -1.0978 -0.2081 0.057 Uiso 1 1 calc R . .
C18 C 0.32605(14) -0.9720(3) -0.28962(6) 0.0538(4) Uani 1 1 d . . .
H15 H 0.3023 -1.0291 -0.3279 0.065 Uiso 1 1 calc R . .
C7 C 0.10032(15) -0.7210(3) 0.05179(6) 0.0591(4) Uani 1 1 d . . .
H6 H 0.0415 -0.6268 0.0587 0.071 Uiso 1 1 calc R . .
C13 C 0.01215(13) -0.6194(3) -0.16443(6) 0.0482(3) Uani 1 1 d . . .
H11 H -0.0351 -0.4942 -0.1699 0.058 Uiso 1 1 calc R . .
C12 C -0.04096(13) -0.7952(3) -0.19476(6) 0.0502(4) Uani 1 1 d . . .
H10 H -0.1248 -0.7912 -0.2211 0.060 Uiso 1 1 calc R . .
C5 C 0.18811(15) -1.0605(3) 0.05937(6) 0.0522(4) Uani 1 1 d . . .
H4 H 0.1904 -1.2006 0.0720 0.063 Uiso 1 1 calc R . .
C6 C 0.10166(14) -0.9251(3) 0.06870(6) 0.0577(4) Uani 1 1 d . . .
H5 H 0.0430 -0.9725 0.0868 0.069 Uiso 1 1 calc R . .
O1 O 0.48925(8) -0.75620(14) 0.01592(4) 0.0387(2) Uani 1 1 d . . .
H18 H 0.5121(15) -0.681(3) 0.0495(8) 0.058 Uiso 1 1 d . . .
O2 O 0.41320(9) -0.46602(14) -0.11594(4) 0.0428(2) Uani 1 1 d . . .
S S 0.45004(3) -0.69175(5) -0.108027(13) 0.03601(11) 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
C1 C9 1.4993(16) . ?
C1 C2 1.5370(16) . ?
C1 S 1.8603(12) . ?
C1 H1 1.0000 . ?
C9 C14 1.3901(18) . ?
C9 C10 1.3916(17) . ?
C15 C20 1.3814(18) . ?
C15 C16 1.3858(18) . ?
C15 S 1.7849(12) . ?
C3 C4 1.3857(18) . ?
C3 C8 1.3880(18) . ?
C3 C2 1.5103(17) . ?
C2 O1 1.4268(14) . ?
C2 H2 1.0000 . ?
C10 C11 1.3914(19) . ?
C10 H8 0.9500 . ?
C4 C5 1.3890(19) . ?
C4 H3 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H13 0.9500 . ?
C20 C19 1.3863(19) . ?
C20 H17 0.9500 . ?
C14 C13 1.3907(18) . ?
C14 H12 0.9500 . ?
C8 C7 1.386(2) . ?
C8 H7 0.9500 . ?
C17 C18 1.380(2) . ?
C17 H14 0.9500 . ?
C19 C18 1.383(2) . ?
C19 H16 0.9500 . ?
C11 C12 1.375(2) . ?
C11 H9 0.9500 . ?
C18 H15 0.9500 . ?
C7 C6 1.375(3) . ?
C7 H6 0.9500 . ?
C13 C12 1.376(2) . ?
C13 H11 0.9500 . ?
C12 H10 0.9500 . ?
C5 C6 1.375(2) . ?
C5 H4 0.9500 . ?
C6 H5 0.9500 . ?
O1 H18 0.908(17) . ?
O2 S 1.5066(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
C9 C1 C2 115.62(10) . . ?
C9 C1 S 111.93(8) . . ?
C2 C1 S 105.43(8) . . ?
C9 C1 H1 107.9 . . ?
C2 C1 H1 107.9 . . ?
S C1 H1 107.9 . . ?
C14 C9 C10 118.65(12) . . ?
C14 C9 C1 121.70(11) . . ?
C10 C9 C1 119.63(11) . . ?
C20 C15 C16 121.68(12) . . ?
C20 C15 S 119.22(10) . . ?
C16 C15 S 119.01(10) . . ?
C4 C3 C8 118.72(12) . . ?
C4 C3 C2 121.39(11) . . ?
C8 C3 C2 119.89(12) . . ?
O1 C2 C3 112.44(9) . . ?
O1 C2 C1 105.30(9) . . ?
C3 C2 C1 111.98(10) . . ?
O1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C11 C10 C9 120.55(13) . . ?
C11 C10 H8 119.7 . . ?
C9 C10 H8 119.7 . . ?
C3 C4 C5 120.26(13) . . ?
C3 C4 H3 119.9 . . ?
C5 C4 H3 119.9 . . ?
C15 C16 C17 118.77(13) . . ?
C15 C16 H13 120.6 . . ?
C17 C16 H13 120.6 . . ?
C15 C20 C19 118.85(13) . . ?
C15 C20 H17 120.6 . . ?
C19 C20 H17 120.6 . . ?
C9 C14 C13 120.42(13) . . ?
C9 C14 H12 119.8 . . ?
C13 C14 H12 119.8 . . ?
C7 C8 C3 120.75(15) . . ?
C7 C8 H7 119.6 . . ?
C3 C8 H7 119.6 . . ?
C18 C17 C16 120.03(14) . . ?
C18 C17 H14 120.0 . . ?
C16 C17 H14 120.0 . . ?
C18 C19 C20 120.06(14) . . ?
C18 C19 H16 120.0 . . ?
C20 C19 H16 120.0 . . ?
C12 C11 C10 120.03(13) . . ?
C12 C11 H9 120.0 . . ?
C10 C11 H9 120.0 . . ?
C17 C18 C19 120.59(13) . . ?
C17 C18 H15 119.7 . . ?
C19 C18 H15 119.7 . . ?
C6 C7 C8 119.99(14) . . ?
C6 C7 H6 120.0 . . ?
C8 C7 H6 120.0 . . ?
C12 C13 C14 120.22(14) . . ?
C12 C13 H11 119.9 . . ?
C14 C13 H11 119.9 . . ?
C11 C12 C13 120.12(13) . . ?
C11 C12 H10 119.9 . . ?
C13 C12 H10 119.9 . . ?
C6 C5 C4 120.39(15) . . ?
C6 C5 H4 119.8 . . ?
C4 C5 H4 119.8 . . ?
C7 C6 C5 119.86(14) . . ?
C7 C6 H5 120.1 . . ?
C5 C6 H5 120.1 . . ?
C2 O1 H18 109.0(10) . . ?
O2 S C15 106.20(5) . . ?
O2 S C1 105.92(5) . . ?
C15 S C1 99.16(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
C2 C1 C9 C14 45.47(15) . . . . ?
S C1 C9 C14 -75.27(13) . . . . ?
C2 C1 C9 C10 -136.10(11) . . . . ?
S C1 C9 C10 103.16(11) . . . . ?
C4 C3 C2 O1 -53.89(15) . . . . ?
C8 C3 C2 O1 126.16(12) . . . . ?
C4 C3 C2 C1 64.44(14) . . . . ?
C8 C3 C2 C1 -115.51(13) . . . . ?
C9 C1 C2 O1 175.18(10) . . . . ?
S C1 C2 O1 -60.61(10) . . . . ?
C9 C1 C2 C3 52.69(13) . . . . ?
S C1 C2 C3 176.89(8) . . . . ?
C14 C9 C10 C11 -0.48(18) . . . . ?
C1 C9 C10 C11 -178.96(11) . . . . ?
C8 C3 C4 C5 0.06(19) . . . . ?
C2 C3 C4 C5 -179.90(11) . . . . ?
C20 C15 C16 C17 -0.35(19) . . . . ?
S C15 C16 C17 -176.78(10) . . . . ?
C16 C15 C20 C19 -0.34(19) . . . . ?
S C15 C20 C19 176.09(10) . . . . ?
C10 C9 C14 C13 0.71(18) . . . . ?
C1 C9 C14 C13 179.15(11) . . . . ?
C4 C3 C8 C7 -0.8(2) . . . . ?
C2 C3 C8 C7 179.14(12) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C15 C20 C19 C18 0.4(2) . . . . ?
C9 C10 C11 C12 -0.03(19) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C20 C19 C18 C17 0.3(2) . . . . ?
C3 C8 C7 C6 0.3(2) . . . . ?
C9 C14 C13 C12 -0.4(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C14 C13 C12 C11 -0.1(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C8 C7 C6 C5 0.9(2) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C20 C15 S O2 -6.04(11) . . . . ?
C16 C15 S O2 170.48(9) . . . . ?
C20 C15 S C1 103.61(10) . . . . ?
C16 C15 S C1 -79.87(10) . . . . ?
C9 C1 S O2 63.42(9) . . . . ?
C2 C1 S O2 -63.07(9) . . . . ?
C9 C1 S C15 -46.45(9) . . . . ?
C2 C1 S C15 -172.94(8) . . . . ?

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 H18 O2 0.908(17) 1.819(18) 2.7167(13) 169.5(15) 3_645

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.030
_database_code_depnum_ccdc_archive 'CCDC 1014091'
#######################################################################
#
#                 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_c:\i2t0644

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 O2 S'
_chemical_formula_sum            'C26 H22 O2 S'
_chemical_formula_weight         398.50

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.6995(3)
_cell_length_b                   11.4560(6)
_cell_length_c                   20.8029(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.316(3)
_cell_angle_gamma                90.00
_cell_volume                     1999.61(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13118
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      29.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Spek, A.L. (2009). Acta Cryst. D65, 148-155.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20417
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3922
_reflns_number_gt                3053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3922
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_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
S S 0.00521(4) -0.46126(3) -0.221224(17) 0.03386(10) Uani 1 1 d . . .
O1 O -0.25024(12) -0.51417(8) -0.35633(5) 0.0355(2) Uani 1 1 d . . .
H22 H -0.200(2) -0.5544(15) -0.3215(9) 0.053 Uiso 1 1 d . . .
O2 O -0.05742(13) -0.58340(8) -0.23770(5) 0.0445(3) Uani 1 1 d . . .
C14 C -0.17432(15) -0.40216(10) -0.34793(6) 0.0288(3) Uani 1 1 d . . .
C21 C -0.01556(15) -0.40746(11) -0.36741(6) 0.0307(3) Uani 1 1 d . . .
C7 C -0.30275(17) -0.24328(12) -0.21339(7) 0.0374(3) Uani 1 1 d . . .
H6 H -0.2223 -0.1854 -0.2084 0.045 Uiso 1 1 calc R . .
C1 C -0.14661(15) -0.36040(10) -0.27435(6) 0.0280(3) Uani 1 1 d . . .
H1 H -0.0946 -0.2820 -0.2716 0.034 Uiso 1 1 calc R . .
C2 C -0.29237(15) -0.34462(11) -0.24893(6) 0.0303(3) Uani 1 1 d . . .
C16 C -0.36977(16) -0.36431(13) -0.45822(7) 0.0376(3) Uani 1 1 d . . .
H12 H -0.3553 -0.4434 -0.4690 0.045 Uiso 1 1 calc R . .
C15 C -0.28754(15) -0.32032(11) -0.39633(6) 0.0294(3) Uani 1 1 d . . .
C22 C 0.08828(17) -0.31293(12) -0.35761(7) 0.0383(3) Uani 1 1 d . . .
H17 H 0.0629 -0.2437 -0.3375 0.046 Uiso 1 1 calc R . .
C20 C -0.30776(18) -0.20366(11) -0.38249(7) 0.0376(3) Uani 1 1 d . . .
H16 H -0.2502 -0.1715 -0.3410 0.045 Uiso 1 1 calc R . .
C3 C -0.41125(18) -0.42787(13) -0.25545(7) 0.0421(3) Uani 1 1 d . . .
H2 H -0.4062 -0.4980 -0.2791 0.051 Uiso 1 1 calc R . .
C26 C 0.02338(19) -0.50624(13) -0.39771(8) 0.0441(4) Uani 1 1 d . . .
H21 H -0.0467 -0.5713 -0.4050 0.053 Uiso 1 1 calc R . .
C25 C 0.1624(2) -0.51197(15) -0.41758(9) 0.0512(4) Uani 1 1 d . . .
H20 H 0.1868 -0.5805 -0.4386 0.061 Uiso 1 1 calc R . .
C6 C -0.4281(2) -0.22553(15) -0.18528(8) 0.0498(4) Uani 1 1 d . . .
H5 H -0.4331 -0.1561 -0.1609 0.060 Uiso 1 1 calc R . .
C24 C 0.26532(19) -0.41920(15) -0.40709(8) 0.0476(4) Uani 1 1 d . . .
H19 H 0.3616 -0.4236 -0.4204 0.057 Uiso 1 1 calc R . .
C19 C -0.4117(2) -0.13358(14) -0.42888(8) 0.0484(4) Uani 1 1 d . . .
H15 H -0.4256 -0.0541 -0.4187 0.058 Uiso 1 1 calc R . .
C18 C -0.49446(19) -0.17890(15) -0.48947(8) 0.0514(4) Uani 1 1 d . . .
H14 H -0.5664 -0.1311 -0.5209 0.062 Uiso 1 1 calc R . .
C17 C -0.47258(18) -0.29369(15) -0.50431(7) 0.0474(4) Uani 1 1 d . . .
H13 H -0.5282 -0.3247 -0.5464 0.057 Uiso 1 1 calc R . .
C4 C -0.53740(19) -0.40916(17) -0.22755(8) 0.0541(4) Uani 1 1 d . . .
H3 H -0.6189 -0.4663 -0.2326 0.065 Uiso 1 1 calc R . .
C23 C 0.22865(18) -0.31927(14) -0.37711(8) 0.0451(4) Uani 1 1 d . . .
H18 H 0.2997 -0.2547 -0.3698 0.054 Uiso 1 1 calc R . .
C5 C -0.5453(2) -0.30862(17) -0.19267(8) 0.0559(4) Uani 1 1 d . . .
H4 H -0.6320 -0.2965 -0.1736 0.067 Uiso 1 1 calc R . .
C9 C -0.14060(17) -0.48140(12) -0.11891(7) 0.0378(3) Uani 1 1 d . . .
H7 H -0.1986 -0.5449 -0.1430 0.045 Uiso 1 1 calc R . .
C13 C 0.06466(18) -0.33517(13) -0.10611(7) 0.0407(3) Uani 1 1 d . . .
H11 H 0.1454 -0.2982 -0.1219 0.049 Uiso 1 1 calc R . .
C11 C -0.0835(2) -0.35385(14) -0.02438(7) 0.0478(4) Uani 1 1 d . . .
H9 H -0.1055 -0.3282 0.0157 0.057 Uiso 1 1 calc R . .
C10 C -0.16984(19) -0.44410(13) -0.05995(7) 0.0449(4) Uani 1 1 d . . .
H8 H -0.2502 -0.4812 -0.0440 0.054 Uiso 1 1 calc R . .
C12 C 0.0351(2) -0.30016(13) -0.04649(7) 0.0483(4) Uani 1 1 d . . .
H10 H 0.0965 -0.2393 -0.0210 0.058 Uiso 1 1 calc R . .
C8 C -0.02534(16) -0.42459(11) -0.14210(6) 0.0329(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
S O2 1.5078(10) . ?
S C8 1.7853(14) . ?
S C1 1.8788(12) . ?
O1 C14 1.4326(14) . ?
O1 H22 0.872(18) . ?
C14 C15 1.5294(17) . ?
C14 C21 1.5398(18) . ?
C14 C1 1.5605(17) . ?
C21 C26 1.3803(19) . ?
C21 C22 1.3904(19) . ?
C7 C6 1.381(2) . ?
C7 C2 1.3920(19) . ?
C7 H6 0.9500 . ?
C1 C2 1.5082(18) . ?
C1 H1 1.0000 . ?
C2 C3 1.3869(19) . ?
C16 C17 1.386(2) . ?
C16 C15 1.3917(18) . ?
C16 H12 0.9500 . ?
C15 C20 1.3881(18) . ?
C22 C23 1.387(2) . ?
C22 H17 0.9500 . ?
C20 C19 1.3899(19) . ?
C20 H16 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H2 0.9500 . ?
C26 C25 1.379(2) . ?
C26 H21 0.9500 . ?
C25 C24 1.370(2) . ?
C25 H20 0.9500 . ?
C6 C5 1.374(2) . ?
C6 H5 0.9500 . ?
C24 C23 1.381(2) . ?
C24 H19 0.9500 . ?
C19 C18 1.378(2) . ?
C19 H15 0.9500 . ?
C18 C17 1.375(2) . ?
C18 H14 0.9500 . ?
C17 H13 0.9500 . ?
C4 C5 1.373(2) . ?
C4 H3 0.9500 . ?
C23 H18 0.9500 . ?
C5 H4 0.9500 . ?
C9 C10 1.384(2) . ?
C9 C8 1.385(2) . ?
C9 H7 0.9500 . ?
C13 C8 1.383(2) . ?
C13 C12 1.391(2) . ?
C13 H11 0.9500 . ?
C11 C10 1.374(2) . ?
C11 C12 1.380(2) . ?
C11 H9 0.9500 . ?
C10 H8 0.9500 . ?
C12 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S C8 107.16(6) . . ?
O2 S C1 106.34(6) . . ?
C8 S C1 98.33(6) . . ?
C14 O1 H22 105.0(11) . . ?
O1 C14 C15 105.83(10) . . ?
O1 C14 C21 110.44(10) . . ?
C15 C14 C21 108.51(10) . . ?
O1 C14 C1 109.94(10) . . ?
C15 C14 C1 111.32(10) . . ?
C21 C14 C1 110.69(10) . . ?
C26 C21 C22 118.50(13) . . ?
C26 C21 C14 119.86(12) . . ?
C22 C21 C14 121.59(11) . . ?
C6 C7 C2 121.11(14) . . ?
C6 C7 H6 119.4 . . ?
C2 C7 H6 119.4 . . ?
C2 C1 C14 117.02(10) . . ?
C2 C1 S 113.14(8) . . ?
C14 C1 S 106.91(8) . . ?
C2 C1 H1 106.4 . . ?
C14 C1 H1 106.4 . . ?
S C1 H1 106.4 . . ?
C3 C2 C7 118.31(13) . . ?
C3 C2 C1 123.88(12) . . ?
C7 C2 C1 117.69(12) . . ?
C17 C16 C15 120.58(14) . . ?
C17 C16 H12 119.7 . . ?
C15 C16 H12 119.7 . . ?
C20 C15 C16 118.57(12) . . ?
C20 C15 C14 123.27(11) . . ?
C16 C15 C14 118.12(12) . . ?
C23 C22 C21 120.31(13) . . ?
C23 C22 H17 119.8 . . ?
C21 C22 H17 119.8 . . ?
C15 C20 C19 120.46(13) . . ?
C15 C20 H16 119.8 . . ?
C19 C20 H16 119.8 . . ?
C2 C3 C4 120.31(14) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C25 C26 C21 121.09(15) . . ?
C25 C26 H21 119.5 . . ?
C21 C26 H21 119.5 . . ?
C24 C25 C26 120.23(15) . . ?
C24 C25 H20 119.9 . . ?
C26 C25 H20 119.9 . . ?
C5 C6 C7 119.75(15) . . ?
C5 C6 H5 120.1 . . ?
C7 C6 H5 120.1 . . ?
C25 C24 C23 119.74(14) . . ?
C25 C24 H19 120.1 . . ?
C23 C24 H19 120.1 . . ?
C18 C19 C20 120.30(15) . . ?
C18 C19 H15 119.8 . . ?
C20 C19 H15 119.8 . . ?
C17 C18 C19 119.72(14) . . ?
C17 C18 H14 120.1 . . ?
C19 C18 H14 120.1 . . ?
C18 C17 C16 120.34(14) . . ?
C18 C17 H13 119.8 . . ?
C16 C17 H13 119.8 . . ?
C5 C4 C3 120.44(16) . . ?
C5 C4 H3 119.8 . . ?
C3 C4 H3 119.8 . . ?
C24 C23 C22 120.13(14) . . ?
C24 C23 H18 119.9 . . ?
C22 C23 H18 119.9 . . ?
C4 C5 C6 120.08(15) . . ?
C4 C5 H4 120.0 . . ?
C6 C5 H4 120.0 . . ?
C10 C9 C8 118.89(14) . . ?
C10 C9 H7 120.6 . . ?
C8 C9 H7 120.6 . . ?
C8 C13 C12 118.99(14) . . ?
C8 C13 H11 120.5 . . ?
C12 C13 H11 120.5 . . ?
C10 C11 C12 120.43(14) . . ?
C10 C11 H9 119.8 . . ?
C12 C11 H9 119.8 . . ?
C11 C10 C9 120.47(15) . . ?
C11 C10 H8 119.8 . . ?
C9 C10 H8 119.8 . . ?
C11 C12 C13 119.96(14) . . ?
C11 C12 H10 120.0 . . ?
C13 C12 H10 120.0 . . ?
C13 C8 C9 121.19(13) . . ?
C13 C8 S 118.20(11) . . ?
C9 C8 S 120.57(11) . . ?

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
O1 C14 C21 C26 8.84(16) . . . . ?
C15 C14 C21 C26 -106.75(14) . . . . ?
C1 C14 C21 C26 130.83(13) . . . . ?
O1 C14 C21 C22 -173.70(12) . . . . ?
C15 C14 C21 C22 70.72(15) . . . . ?
C1 C14 C21 C22 -51.71(15) . . . . ?
O1 C14 C1 C2 -60.84(14) . . . . ?
C15 C14 C1 C2 56.11(14) . . . . ?
C21 C14 C1 C2 176.88(10) . . . . ?
O1 C14 C1 S 67.20(11) . . . . ?
C15 C14 C1 S -175.86(8) . . . . ?
C21 C14 C1 S -55.09(11) . . . . ?
O2 S C1 C2 76.47(10) . . . . ?
C8 S C1 C2 -34.24(10) . . . . ?
O2 S C1 C14 -53.80(9) . . . . ?
C8 S C1 C14 -164.51(9) . . . . ?
C6 C7 C2 C3 -0.1(2) . . . . ?
C6 C7 C2 C1 -176.31(12) . . . . ?
C14 C1 C2 C3 49.71(17) . . . . ?
S C1 C2 C3 -75.25(14) . . . . ?
C14 C1 C2 C7 -134.27(12) . . . . ?
S C1 C2 C7 100.76(12) . . . . ?
C17 C16 C15 C20 -1.6(2) . . . . ?
C17 C16 C15 C14 -179.29(12) . . . . ?
O1 C14 C15 C20 144.94(12) . . . . ?
C21 C14 C15 C20 -96.52(14) . . . . ?
C1 C14 C15 C20 25.52(17) . . . . ?
O1 C14 C15 C16 -37.47(15) . . . . ?
C21 C14 C15 C16 81.07(14) . . . . ?
C1 C14 C15 C16 -156.89(11) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
C14 C21 C22 C23 -178.45(12) . . . . ?
C16 C15 C20 C19 1.9(2) . . . . ?
C14 C15 C20 C19 179.46(13) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C4 176.55(13) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
C14 C21 C26 C25 177.93(14) . . . . ?
C21 C26 C25 C24 0.4(2) . . . . ?
C2 C7 C6 C5 -0.4(2) . . . . ?
C26 C25 C24 C23 -0.7(2) . . . . ?
C15 C20 C19 C18 -0.7(2) . . . . ?
C20 C19 C18 C17 -0.8(2) . . . . ?
C19 C18 C17 C16 1.1(2) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C25 C24 C23 C22 0.1(2) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C7 C6 C5 C4 0.4(2) . . . . ?
C12 C11 C10 C9 -0.9(2) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C10 C11 C12 C13 1.8(2) . . . . ?
C8 C13 C12 C11 -0.5(2) . . . . ?
C12 C13 C8 C9 -1.7(2) . . . . ?
C12 C13 C8 S 175.74(11) . . . . ?
C10 C9 C8 C13 2.7(2) . . . . ?
C10 C9 C8 S -174.73(10) . . . . ?
O2 S C8 C13 159.69(10) . . . . ?
C1 S C8 C13 -90.26(11) . . . . ?
O2 S C8 C9 -22.80(12) . . . . ?
C1 S C8 C9 87.25(11) . . . . ?

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 H22 O2 0.872(18) 1.883(19) 2.7104(14) 157.7(16) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.031
_database_code_depnum_ccdc_archive 'CCDC 1014092'
