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

#######################################################################
#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H48 N2 S4'
_chemical_formula_sum            'C76 H48 N2 S4'
_chemical_formula_weight         1117.40

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.230(5)
_cell_length_b                   14.220(9)
_cell_length_c                   14.339(9)
_cell_angle_alpha                78.34(2)
_cell_angle_beta                 76.48(2)
_cell_angle_gamma                83.47(3)
_cell_volume                     1594.0(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2195
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11841
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5558
_reflns_number_gt                4384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0366P)²+3.4440P] 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         5558
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
S1 S 0.29422(13) 0.53295(8) 0.45532(8) 0.0285(3) Uani 1 1 d . . .
S2 S 0.60767(13) 0.72201(8) 0.24895(8) 0.0309(3) Uani 1 1 d . . .
N1 N 0.0825(4) 0.5307(2) 0.6327(2) 0.0259(8) Uani 1 1 d . . .
C1 C 0.1860(5) 0.6473(3) 0.4488(3) 0.0224(9) Uani 1 1 d . . .
C2 C 0.2778(5) 0.7182(3) 0.3764(3) 0.0257(9) Uani 1 1 d . . .
H2 H 0.2395 0.7839 0.3612 0.031 Uiso 1 1 calc R . .
C3 C 0.4310(5) 0.6778(3) 0.3312(3) 0.0240(9) Uani 1 1 d . . .
C4 C 0.7171(5) 0.6055(3) 0.2621(3) 0.0245(9) Uani 1 1 d . . .
C5 C 0.6101(5) 0.5355(3) 0.3215(3) 0.0237(9) Uani 1 1 d . . .
H5 H 0.6399 0.4683 0.3324 0.028 Uiso 1 1 calc R . .
C6 C 0.4563(5) 0.5774(3) 0.3617(3) 0.0251(9) Uani 1 1 d . . .
C7 C 0.0299(5) 0.6661(3) 0.5137(3) 0.0229(9) Uani 1 1 d . . .
C8 C -0.0257(5) 0.6039(3) 0.6036(3) 0.0240(9) Uani 1 1 d . . .
C9 C -0.1750(5) 0.6089(3) 0.6824(3) 0.0234(9) Uani 1 1 d . . .
C10 C -0.3432(5) 0.6544(3) 0.6874(3) 0.0231(9) Uani 1 1 d . . .
C11 C -0.4109(5) 0.6902(3) 0.6040(3) 0.0250(9) Uani 1 1 d . . .
H18 H -0.3405 0.6921 0.5409 0.030 Uiso 1 1 calc R . .
C12 C -0.5766(5) 0.7224(3) 0.6126(3) 0.0290(10) Uani 1 1 d . . .
H19 H -0.6205 0.7452 0.5558 0.035 Uiso 1 1 calc R . .
C13 C -0.6803(5) 0.7214(3) 0.7047(3) 0.0343(11) Uani 1 1 d . . .
H20 H -0.7944 0.7445 0.7103 0.041 Uiso 1 1 calc R . .
C14 C -0.6199(5) 0.6877(3) 0.7872(3) 0.0327(11) Uani 1 1 d . . .
H21 H -0.6925 0.6877 0.8493 0.039 Uiso 1 1 calc R . .
C15 C -0.4495(5) 0.6525(3) 0.7811(3) 0.0299(10) Uani 1 1 d . . .
C16 C -0.3869(5) 0.6115(3) 0.8679(3) 0.0265(9) Uani 1 1 d . . .
C17 C -0.4715(5) 0.6274(3) 0.9623(3) 0.0326(11) Uani 1 1 d . . .
H37 H -0.5716 0.6683 0.9689 0.039 Uiso 1 1 calc R . .
C18 C -0.4133(5) 0.5856(3) 1.0446(3) 0.0307(10) Uani 1 1 d . . .
H36 H -0.4731 0.5972 1.1069 0.037 Uiso 1 1 calc R . .
C19 C -0.2663(6) 0.5263(3) 1.0360(3) 0.0325(10) Uani 1 1 d . . .
H35 H -0.2259 0.4970 1.0927 0.039 Uiso 1 1 calc R . .
C20 C -0.1784(5) 0.5096(3) 0.9455(3) 0.0273(10) Uani 1 1 d . . .
H34 H -0.0778 0.4692 0.9410 0.033 Uiso 1 1 calc R . .
C21 C -0.2348(5) 0.5511(3) 0.8597(3) 0.0251(9) Uani 1 1 d . . .
C22 C -0.1393(5) 0.5452(3) 0.7631(3) 0.0244(9) Uani 1 1 d . . .
C23 C 0.0214(5) 0.4921(3) 0.7272(3) 0.0213(9) Uani 1 1 d . . .
C24 C -0.0593(5) 0.7610(3) 0.4855(3) 0.0243(9) Uani 1 1 d . . .
C25 C -0.1135(5) 0.7824(3) 0.3975(3) 0.0316(10) Uani 1 1 d . . .
H9 H -0.0947 0.7359 0.3563 0.038 Uiso 1 1 calc R . .
C26 C -0.1939(6) 0.8705(3) 0.3704(3) 0.0388(12) Uani 1 1 d . . .
H10 H -0.2317 0.8835 0.3110 0.047 Uiso 1 1 calc R . .
C27 C -0.2210(6) 0.9413(3) 0.4282(4) 0.0449(13) Uani 1 1 d . . .
C28 C -0.1661(6) 0.9195(3) 0.5146(4) 0.0423(12) Uani 1 1 d . . .
H12 H -0.1834 0.9666 0.5551 0.051 Uiso 1 1 calc R . .
C29 C -0.0859(5) 0.8305(3) 0.5437(3) 0.0328(11) Uani 1 1 d . . .
H13 H -0.0494 0.8174 0.6035 0.039 Uiso 1 1 calc R . .
C30 C -0.3045(8) 1.0391(4) 0.3968(5) 0.077(2) Uani 1 1 d . . .
H14A H -0.3120 1.0788 0.4463 0.116 Uiso 1 1 calc R . .
H14B H -0.4174 1.0315 0.3892 0.116 Uiso 1 1 calc R . .
H14C H -0.2384 1.0704 0.3344 0.116 Uiso 1 1 calc R . .
C31 C 0.8922(5) 0.5916(3) 0.2267(3) 0.0246(9) Uani 1 1 d . . .
C32 C 0.9866(5) 0.6688(3) 0.1564(3) 0.0255(9) Uani 1 1 d . . .
C33 C 0.9239(6) 0.7246(3) 0.0791(3) 0.0322(10) Uani 1 1 d . . .
H25 H 0.8224 0.7098 0.0664 0.039 Uiso 1 1 calc R . .
C34 C 1.0098(6) 0.8023(3) 0.0201(3) 0.0403(12) Uani 1 1 d . . .
H26 H 0.9668 0.8389 -0.0331 0.048 Uiso 1 1 calc R . .
C35 C 1.1574(6) 0.8270(3) 0.0380(4) 0.0394(12) Uani 1 1 d . . .
C36 C 1.2205(6) 0.7687(3) 0.1128(3) 0.0372(11) Uani 1 1 d . . .
H28 H 1.3233 0.7826 0.1247 0.045 Uiso 1 1 calc R . .
C37 C 1.1390(5) 0.6912(3) 0.1704(3) 0.0297(10) Uani 1 1 d . . .
H29 H 1.1870 0.6523 0.2206 0.036 Uiso 1 1 calc R . .
C38 C 1.2441(8) 0.9140(4) -0.0243(5) 0.0686(18) Uani 1 1 d . . .
H30A H 1.2017 0.9710 0.0051 0.103 Uiso 1 1 calc R . .
H30B H 1.2216 0.9243 -0.0899 0.103 Uiso 1 1 calc R . .
H30C H 1.3651 0.9031 -0.0285 0.103 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.730(4) . ?
S1 C1 1.759(4) . ?
S2 C3 1.734(4) . ?
S2 C4 1.791(4) . ?
N1 C23 1.354(5) . ?
N1 C8 1.356(5) . ?
C1 C2 1.432(6) . ?
C1 C7 1.432(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C6 1.413(6) . ?
C4 C5 1.413(6) . ?
C4 C31 1.417(6) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.418(6) . ?
C7 C24 1.489(5) . ?
C8 C9 1.468(5) . ?
C9 C22 1.385(6) . ?
C9 C10 1.452(5) . ?
C10 C11 1.415(6) . ?
C10 C15 1.419(6) . ?
C11 C12 1.374(6) . ?
C11 H18 0.9500 . ?
C12 C13 1.394(6) . ?
C12 H19 0.9500 . ?
C13 C14 1.366(6) . ?
C13 H20 0.9500 . ?
C14 C15 1.423(6) . ?
C14 H21 0.9500 . ?
C15 C16 1.447(6) . ?
C16 C17 1.420(6) . ?
C16 C21 1.431(5) . ?
C17 C18 1.375(6) . ?
C17 H37 0.9500 . ?
C18 C19 1.390(6) . ?
C18 H36 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H35 0.9500 . ?
C20 C21 1.409(6) . ?
C20 H34 0.9500 . ?
C21 C22 1.438(6) . ?
C22 C23 1.482(5) . ?
C23 C31 1.438(5) 2_666 ?
C24 C29 1.385(6) . ?
C24 C25 1.400(6) . ?
C25 C26 1.376(6) . ?
C25 H9 0.9500 . ?
C26 C27 1.397(7) . ?
C26 H10 0.9500 . ?
C27 C28 1.381(7) . ?
C27 C30 1.511(7) . ?
C28 C29 1.392(6) . ?
C28 H12 0.9500 . ?
C29 H13 0.9500 . ?
C30 H14A 0.9800 . ?
C30 H14B 0.9800 . ?
C30 H14C 0.9800 . ?
C31 C23 1.438(5) 2_666 ?
C31 C32 1.486(6) . ?
C32 C33 1.394(6) . ?
C32 C37 1.396(6) . ?
C33 C34 1.398(6) . ?
C33 H25 0.9500 . ?
C34 C35 1.394(7) . ?
C34 H26 0.9500 . ?
C35 C36 1.382(7) . ?
C35 C38 1.514(7) . ?
C36 C37 1.374(6) . ?
C36 H28 0.9500 . ?
C37 H29 0.9500 . ?
C38 H30A 0.9800 . ?
C38 H30B 0.9800 . ?
C38 H30C 0.9800 . ?

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
C6 S1 C1 91.0(2) . . ?
C3 S2 C4 91.30(19) . . ?
C23 N1 C8 108.8(3) . . ?
C2 C1 C7 125.2(3) . . ?
C2 C1 S1 111.9(3) . . ?
C7 C1 S1 122.8(3) . . ?
C3 C2 C1 110.8(4) . . ?
C3 C2 H2 124.6 . . ?
C1 C2 H2 124.6 . . ?
C2 C3 C6 114.4(4) . . ?
C2 C3 S2 135.3(3) . . ?
C6 C3 S2 110.1(3) . . ?
C5 C4 C31 126.4(4) . . ?
C5 C4 S2 110.8(3) . . ?
C31 C4 S2 122.3(3) . . ?
C6 C5 C4 111.3(4) . . ?
C6 C5 H5 124.3 . . ?
C4 C5 H5 124.3 . . ?
C5 C6 C3 116.0(4) . . ?
C5 C6 S1 131.8(3) . . ?
C3 C6 S1 111.6(3) . . ?
C8 C7 C1 122.2(4) . . ?
C8 C7 C24 122.4(4) . . ?
C1 C7 C24 115.0(3) . . ?
N1 C8 C7 117.7(4) . . ?
N1 C8 C9 109.4(3) . . ?
C7 C8 C9 132.3(4) . . ?
C22 C9 C10 119.1(4) . . ?
C22 C9 C8 106.2(3) . . ?
C10 C9 C8 134.3(4) . . ?
C11 C10 C15 118.8(4) . . ?
C11 C10 C9 123.1(4) . . ?
C15 C10 C9 117.7(4) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H18 119.4 . . ?
C10 C11 H18 119.4 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H19 120.1 . . ?
C13 C12 H19 120.1 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H20 119.6 . . ?
C12 C13 H20 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H21 119.6 . . ?
C15 C14 H21 119.6 . . ?
C10 C15 C14 118.5(4) . . ?
C10 C15 C16 120.3(4) . . ?
C14 C15 C16 121.2(4) . . ?
C17 C16 C21 117.9(4) . . ?
C17 C16 C15 122.7(4) . . ?
C21 C16 C15 119.4(4) . . ?
C18 C17 C16 122.1(4) . . ?
C18 C17 H37 118.9 . . ?
C16 C17 H37 118.9 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H36 120.2 . . ?
C19 C18 H36 120.2 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H35 119.8 . . ?
C18 C19 H35 119.8 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H34 119.2 . . ?
C21 C20 H34 119.2 . . ?
C20 C21 C16 118.5(4) . . ?
C20 C21 C22 123.8(4) . . ?
C16 C21 C22 117.3(4) . . ?
C9 C22 C21 121.1(4) . . ?
C9 C22 C23 105.7(3) . . ?
C21 C22 C23 132.3(4) . . ?
N1 C23 C31 119.6(3) . 2_666 ?
N1 C23 C22 109.2(3) . . ?
C31 C23 C22 131.1(4) 2_666 . ?
C29 C24 C25 118.8(4) . . ?
C29 C24 C7 121.1(4) . . ?
C25 C24 C7 120.1(4) . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H9 119.8 . . ?
C24 C25 H9 119.8 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H10 119.3 . . ?
C27 C26 H10 119.3 . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 C30 121.0(5) . . ?
C26 C27 C30 121.3(5) . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H12 119.1 . . ?
C29 C28 H12 119.1 . . ?
C24 C29 C28 120.0(4) . . ?
C24 C29 H13 120.0 . . ?
C28 C29 H13 120.0 . . ?
C27 C30 H14A 109.5 . . ?
C27 C30 H14B 109.5 . . ?
H14A C30 H14B 109.5 . . ?
C27 C30 H14C 109.5 . . ?
H14A C30 H14C 109.5 . . ?
H14B C30 H14C 109.5 . . ?
C4 C31 C23 117.7(4) . 2_666 ?
C4 C31 C32 120.6(4) . . ?
C23 C31 C32 120.9(4) 2_666 . ?
C33 C32 C37 117.9(4) . . ?
C33 C32 C31 122.4(4) . . ?
C37 C32 C31 119.6(4) . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H25 119.8 . . ?
C34 C33 H25 119.8 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H26 119.4 . . ?
C33 C34 H26 119.4 . . ?
C36 C35 C34 117.5(4) . . ?
C36 C35 C38 122.3(5) . . ?
C34 C35 C38 120.2(5) . . ?
C37 C36 C35 121.9(5) . . ?
C37 C36 H28 119.0 . . ?
C35 C36 H28 119.0 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H29 119.5 . . ?
C32 C37 H29 119.5 . . ?
C35 C38 H30A 109.5 . . ?
C35 C38 H30B 109.5 . . ?
H30A C38 H30B 109.5 . . ?
C35 C38 H30C 109.5 . . ?
H30A C38 H30C 109.5 . . ?
H30B C38 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 S1 C1 C2 -1.4(3) . . . . ?
C6 S1 C1 C7 -177.5(3) . . . . ?
C7 C1 C2 C3 175.0(4) . . . . ?
S1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C6 3.7(5) . . . . ?
C1 C2 C3 S2 -172.3(3) . . . . ?
C4 S2 C3 C2 173.1(4) . . . . ?
C4 S2 C3 C6 -3.0(3) . . . . ?
C3 S2 C4 C5 5.5(3) . . . . ?
C3 S2 C4 C31 -167.1(4) . . . . ?
C31 C4 C5 C6 165.7(4) . . . . ?
S2 C4 C5 C6 -6.5(4) . . . . ?
C4 C5 C6 C3 4.5(5) . . . . ?
C4 C5 C6 S1 -166.1(3) . . . . ?
C2 C3 C6 C5 -177.3(4) . . . . ?
S2 C3 C6 C5 -0.3(5) . . . . ?
C2 C3 C6 S1 -4.8(5) . . . . ?
S2 C3 C6 S1 172.2(2) . . . . ?
C1 S1 C6 C5 174.3(4) . . . . ?
C1 S1 C6 C3 3.4(3) . . . . ?
C2 C1 C7 C8 -157.3(4) . . . . ?
S1 C1 C7 C8 18.4(6) . . . . ?
C2 C1 C7 C24 15.8(6) . . . . ?
S1 C1 C7 C24 -168.5(3) . . . . ?
C23 N1 C8 C7 167.7(4) . . . . ?
C23 N1 C8 C9 -4.7(5) . . . . ?
C1 C7 C8 N1 7.5(6) . . . . ?
C24 C7 C8 N1 -165.0(4) . . . . ?
C1 C7 C8 C9 177.8(4) . . . . ?
C24 C7 C8 C9 5.2(7) . . . . ?
N1 C8 C9 C22 8.5(5) . . . . ?
C7 C8 C9 C22 -162.4(4) . . . . ?
N1 C8 C9 C10 -163.1(4) . . . . ?
C7 C8 C9 C10 26.1(8) . . . . ?
C22 C9 C10 C11 -155.9(4) . . . . ?
C8 C9 C10 C11 14.8(7) . . . . ?
C22 C9 C10 C15 16.8(6) . . . . ?
C8 C9 C10 C15 -172.6(4) . . . . ?
C15 C10 C11 C12 -0.4(6) . . . . ?
C9 C10 C11 C12 172.2(4) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C11 C10 C15 C14 -0.6(6) . . . . ?
C9 C10 C15 C14 -173.5(4) . . . . ?
C11 C10 C15 C16 176.6(4) . . . . ?
C9 C10 C15 C16 3.6(6) . . . . ?
C13 C14 C15 C10 0.8(6) . . . . ?
C13 C14 C15 C16 -176.3(4) . . . . ?
C10 C15 C16 C17 164.6(4) . . . . ?
C14 C15 C16 C17 -18.3(6) . . . . ?
C10 C15 C16 C21 -16.3(6) . . . . ?
C14 C15 C16 C21 160.8(4) . . . . ?
C21 C16 C17 C18 -1.1(6) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C19 C20 C21 C22 172.6(4) . . . . ?
C17 C16 C21 C20 0.9(6) . . . . ?
C15 C16 C21 C20 -178.2(4) . . . . ?
C17 C16 C21 C22 -172.3(4) . . . . ?
C15 C16 C21 C22 8.6(6) . . . . ?
C10 C9 C22 C21 -25.1(6) . . . . ?
C8 C9 C22 C21 161.9(4) . . . . ?
C10 C9 C22 C23 164.7(3) . . . . ?
C8 C9 C22 C23 -8.4(4) . . . . ?
C20 C21 C22 C9 -160.8(4) . . . . ?
C16 C21 C22 C9 12.1(6) . . . . ?
C20 C21 C22 C23 6.5(7) . . . . ?
C16 C21 C22 C23 179.3(4) . . . . ?
C8 N1 C23 C31 175.6(4) . . . 2_666 ?
C8 N1 C23 C22 -0.6(4) . . . . ?
C9 C22 C23 N1 5.9(4) . . . . ?
C21 C22 C23 N1 -162.7(4) . . . . ?
C9 C22 C23 C31 -169.7(4) . . . 2_666 ?
C21 C22 C23 C31 21.7(7) . . . 2_666 ?
C8 C7 C24 C29 57.3(6) . . . . ?
C1 C7 C24 C29 -115.8(4) . . . . ?
C8 C7 C24 C25 -124.6(4) . . . . ?
C1 C7 C24 C25 62.3(5) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C7 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C25 C26 C27 C30 178.1(5) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C30 C27 C28 C29 -178.7(5) . . . . ?
C25 C24 C29 C28 0.3(6) . . . . ?
C7 C24 C29 C28 178.5(4) . . . . ?
C27 C28 C29 C24 0.1(7) . . . . ?
C5 C4 C31 C23 -16.5(6) . . . 2_666 ?
S2 C4 C31 C23 154.9(3) . . . 2_666 ?
C5 C4 C31 C32 173.6(4) . . . . ?
S2 C4 C31 C32 -15.0(5) . . . . ?
C4 C31 C32 C33 -41.0(6) . . . . ?
C23 C31 C32 C33 149.4(4) 2_666 . . . ?
C4 C31 C32 C37 135.0(4) . . . . ?
C23 C31 C32 C37 -34.6(6) 2_666 . . . ?
C37 C32 C33 C34 -2.0(6) . . . . ?
C31 C32 C33 C34 174.0(4) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 3.5(7) . . . . ?
C33 C34 C35 C38 -177.4(5) . . . . ?
C34 C35 C36 C37 -2.5(7) . . . . ?
C38 C35 C36 C37 178.5(5) . . . . ?
C35 C36 C37 C32 -0.8(7) . . . . ?
C33 C32 C37 C36 3.0(6) . . . . ?
C31 C32 C37 C36 -173.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.067


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 313 72 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 990113'
