# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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
#  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_complexRR5

_audit_creation_date             2014-01-29T14:10:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 N2 Ni S8, C8 H20 N'
_chemical_formula_sum            'C30 H38 N3 Ni S8'
_chemical_formula_weight         755.88
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.624(4)
_cell_length_b                   7.8685(14)
_cell_length_c                   28.101(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.325(7)
_cell_angle_gamma                90
_cell_volume                     3591.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1075
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      20.85
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.902



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_number            15925
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7860
_reflns_number_gt                4396
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0183P)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_number_reflns         7860
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.156
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.079


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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
Ni1 Ni 0.06237(4) 0.61074(11) 0.75671(3) 0.0438(2) Uani 1 1 d . . .
S1 S 0.06651(12) 0.8837(2) 0.76528(6) 0.0535(5) Uani 1 1 d . . .
S2 S 0.06190(14) 0.5651(2) 0.83225(6) 0.0655(6) Uani 1 1 d . . .
S3 S 0.09412(12) 1.0883(2) 0.86183(6) 0.0653(5) Uani 1 1 d . . .
S4 S 0.11655(17) 1.0651(3) 0.96998(7) 0.0938(8) Uani 1 1 d . . .
N1 N 0.0828(4) 0.8077(8) 0.90501(19) 0.0567(16) Uani 1 1 d . . .
C1 C 0.0766(4) 0.9032(9) 0.8268(2) 0.0495(17) Uani 1 1 d . . .
C2 C 0.0747(4) 0.7660(9) 0.8558(2) 0.0537(18) Uani 1 1 d . . .
C3 C 0.0976(5) 0.9758(11) 0.9158(2) 0.064(2) Uani 1 1 d . . .
C4 C 0.0757(5) 0.6807(9) 0.9437(2) 0.064(2) Uani 1 1 d . . .
H4 H 0.0796 0.7469 0.9745 0.076 Uiso 1 1 calc R . .
C5 C 0.1480(5) 0.5619(12) 0.9525(3) 0.087(3) Uani 1 1 d . . .
H5A H 0.147 0.4916 0.9812 0.131 Uiso 1 1 calc R . .
H5B H 0.1991 0.6279 0.9581 0.131 Uiso 1 1 calc R . .
H5C H 0.145 0.4886 0.924 0.131 Uiso 1 1 calc R . .
C6 C -0.0085(6) 0.6019(16) 0.9326(3) 0.0920(13) Uani 1 1 d . . .
C7 C -0.0217(6) 0.4290(14) 0.9329(3) 0.0920(13) Uani 1 1 d . . .
H7 H 0.024 0.3535 0.9385 0.11 Uiso 1 1 calc R . .
C8 C -0.1007(6) 0.3640(14) 0.9251(3) 0.0920(13) Uani 1 1 d . . .
H8 H -0.1088 0.2447 0.9263 0.11 Uiso 1 1 calc R . .
C9 C -0.1659(6) 0.4681(13) 0.9158(3) 0.0920(13) Uani 1 1 d . . .
H9 H -0.2195 0.4199 0.91 0.11 Uiso 1 1 calc R . .
C10 C -0.1586(6) 0.6376(15) 0.9145(3) 0.0920(13) Uani 1 1 d . . .
H10 H -0.2058 0.7088 0.9075 0.11 Uiso 1 1 calc R . .
C11 C -0.0763(6) 0.7086(14) 0.9239(3) 0.0920(13) Uani 1 1 d . . .
H11 H -0.0688 0.8284 0.9242 0.11 Uiso 1 1 calc R . .
S11 S 0.09108(12) 0.3441(2) 0.75222(6) 0.0496(5) Uani 1 1 d . . .
S12 S 0.04253(10) 0.6516(2) 0.67877(5) 0.0480(4) Uani 1 1 d . . .
S13 S 0.09998(10) 0.1370(2) 0.65992(6) 0.0538(4) Uani 1 1 d . . .
S14 S 0.09670(11) 0.1508(3) 0.55347(6) 0.0633(5) Uani 1 1 d . . .
N21 N 0.0662(3) 0.4089(7) 0.61101(16) 0.0393(12) Uani 1 1 d . . .
C21 C 0.0823(4) 0.3199(8) 0.6905(2) 0.0440(16) Uani 1 1 d . . .
C22 C 0.0641(4) 0.4535(9) 0.6589(2) 0.0434(16) Uani 1 1 d . . .
C23 C 0.0867(4) 0.2455(9) 0.6043(2) 0.0450(15) Uani 1 1 d . . .
C24 C 0.0531(4) 0.5324(9) 0.5692(2) 0.0473(17) Uani 1 1 d . . .
H24 H 0.0525 0.4639 0.5391 0.057 Uiso 1 1 calc R . .
C25 C 0.1273(4) 0.6505(9) 0.5752(2) 0.0554(18) Uani 1 1 d . . .
H25A H 0.1277 0.7275 0.6026 0.083 Uiso 1 1 calc R . .
H25B H 0.124 0.7169 0.5453 0.083 Uiso 1 1 calc R . .
H25C H 0.178 0.5829 0.5815 0.083 Uiso 1 1 calc R . .
C26 C -0.0315(3) 0.6154(9) 0.56260(19) 0.0447(14) Uani 1 1 d . . .
C27 C -0.1009(5) 0.5092(10) 0.5558(2) 0.060(2) Uani 1 1 d . . .
H27 H -0.0951 0.3891 0.557 0.072 Uiso 1 1 calc R . .
C28 C -0.1790(5) 0.5849(13) 0.5471(3) 0.073(2) Uani 1 1 d . . .
H28 H -0.2265 0.5145 0.5404 0.087 Uiso 1 1 calc R . .
C29 C -0.1885(5) 0.7570(14) 0.5480(3) 0.077(2) Uani 1 1 d . . .
H29 H -0.2415 0.8057 0.5455 0.092 Uiso 1 1 calc R . .
C30 C -0.1205(5) 0.8578(11) 0.5526(3) 0.071(2) Uani 1 1 d . . .
H30 H -0.1271 0.9776 0.55 0.086 Uiso 1 1 calc R . .
C31 C -0.0419(5) 0.7890(10) 0.5610(2) 0.061(2) Uani 1 1 d . . .
H31 H 0.0048 0.8617 0.5657 0.073 Uiso 1 1 calc R . .
N50A N 0.8244(4) 0.2023(9) 0.7371(2) 0.072(2) Uani 0.679(6) 1 d P A 1
C51A C 0.7718(7) 0.0577(19) 0.7077(5) 0.090(4) Uani 0.679(6) 1 d P A 1
H51A H 0.734 0.1066 0.679 0.109 Uiso 0.679(6) 1 calc PR A 1
H51B H 0.7381 0.0022 0.7284 0.109 Uiso 0.679(6) 1 calc PR A 1
C52A C 0.8290(8) -0.078(2) 0.6907(4) 0.167(6) Uani 0.679(6) 1 d P A 1
H52A H 0.7951 -0.168 0.6724 0.251 Uiso 0.679(6) 1 calc PR A 1
H52B H 0.866 -0.127 0.7192 0.251 Uiso 0.679(6) 1 calc PR A 1
H52C H 0.8616 -0.0231 0.6697 0.251 Uiso 0.679(6) 1 calc PR A 1
C53A C 0.8801(8) 0.283(2) 0.7050(5) 0.105(5) Uani 0.679(6) 1 d P A 1
H53A H 0.913 0.1937 0.6932 0.126 Uiso 0.679(6) 1 calc PR A 1
H53B H 0.9183 0.3664 0.7242 0.126 Uiso 0.679(6) 1 calc PR A 1
C54A C 0.8210(8) 0.374(3) 0.6603(4) 0.217(10) Uani 0.679(6) 1 d P A 1
H54A H 0.8542 0.427 0.6394 0.325 Uiso 0.679(6) 1 calc PR A 1
H54B H 0.7886 0.4615 0.6725 0.325 Uiso 0.679(6) 1 calc PR A 1
H54C H 0.7839 0.2899 0.6414 0.325 Uiso 0.679(6) 1 calc PR A 1
C55A C 0.8814(7) 0.127(2) 0.7808(4) 0.096(4) Uani 0.679(6) 1 d P A 1
H55A H 0.914 0.2191 0.7998 0.115 Uiso 0.679(6) 1 calc PR A 1
H55B H 0.9201 0.0482 0.7698 0.115 Uiso 0.679(6) 1 calc PR A 1
C56A C 0.8330(9) 0.0308(19) 0.8134(4) 0.175(7) Uani 0.679(6) 1 d P A 1
H56A H 0.8716 -0.018 0.8414 0.262 Uiso 0.679(6) 1 calc PR A 1
H56B H 0.8009 -0.0606 0.7946 0.262 Uiso 0.679(6) 1 calc PR A 1
H56C H 0.7957 0.1096 0.825 0.262 Uiso 0.679(6) 1 calc PR A 1
C57A C 0.7638(8) 0.327(2) 0.7503(6) 0.100(4) Uani 0.679(6) 1 d P A 1
H57A H 0.7295 0.2677 0.77 0.12 Uiso 0.679(6) 1 calc PR A 1
H57B H 0.7268 0.368 0.7201 0.12 Uiso 0.679(6) 1 calc PR A 1
C58A C 0.8080(8) 0.4831(16) 0.7799(5) 0.155(5) Uani 0.679(6) 1 d P A 1
H58A H 0.7665 0.5607 0.7877 0.233 Uiso 0.679(6) 1 calc PR A 1
H58B H 0.8412 0.543 0.7603 0.233 Uiso 0.679(6) 1 calc PR A 1
H58C H 0.8437 0.4429 0.8102 0.233 Uiso 0.679(6) 1 calc PR A 1
N50B N 0.8244(4) 0.2023(9) 0.7371(2) 0.072(2) Uani 0.321(6) 1 d P A 2
C51B C 0.8904(14) 0.112(5) 0.7195(10) 0.090(4) Uani 0.321(6) 1 d P A 2
H51C H 0.9362 0.078 0.7465 0.109 Uiso 0.321(6) 1 calc PR A 2
H51D H 0.9121 0.1795 0.6953 0.109 Uiso 0.321(6) 1 calc PR A 2
C52B C 0.8290(8) -0.078(2) 0.6907(4) 0.167(6) Uani 0.321(6) 1 d P A 2
H52D H 0.8641 -0.151 0.6754 0.251 Uiso 0.321(6) 1 calc PR A 2
H52E H 0.7819 -0.0387 0.6659 0.251 Uiso 0.321(6) 1 calc PR A 2
H52F H 0.8092 -0.1422 0.7157 0.251 Uiso 0.321(6) 1 calc PR A 2
C53B C 0.7679(16) 0.287(5) 0.6962(11) 0.105(5) Uani 0.321(6) 1 d P A 2
H53C H 0.7355 0.3749 0.7089 0.126 Uiso 0.321(6) 1 calc PR A 2
H53D H 0.7291 0.2026 0.6779 0.126 Uiso 0.321(6) 1 calc PR A 2
C54B C 0.8210(8) 0.374(3) 0.6603(4) 0.217(10) Uani 0.321(6) 1 d P A 2
H54D H 0.7837 0.4323 0.6336 0.325 Uiso 0.321(6) 1 calc PR A 2
H54E H 0.8516 0.286 0.6469 0.325 Uiso 0.321(6) 1 calc PR A 2
H54F H 0.8598 0.4564 0.6787 0.325 Uiso 0.321(6) 1 calc PR A 2
C55B C 0.7717(15) 0.116(5) 0.7695(9) 0.096(4) Uani 0.321(6) 1 d P A 2
H55C H 0.7351 0.0291 0.7506 0.115 Uiso 0.321(6) 1 calc PR A 2
H55D H 0.7371 0.2014 0.7816 0.115 Uiso 0.321(6) 1 calc PR A 2
C56B C 0.8330(9) 0.0308(19) 0.8134(4) 0.175(7) Uani 0.321(6) 1 d P A 2
H56D H 0.8017 -0.0249 0.8349 0.262 Uiso 0.321(6) 1 calc PR A 2
H56E H 0.8689 0.1179 0.8317 0.262 Uiso 0.321(6) 1 calc PR A 2
H56F H 0.8666 -0.0539 0.801 0.262 Uiso 0.321(6) 1 calc PR A 2
C57B C 0.8713(17) 0.366(5) 0.7690(11) 0.100(4) Uani 0.321(6) 1 d P A 2
H57C H 0.9068 0.3248 0.7997 0.12 Uiso 0.321(6) 1 calc PR A 2
H57D H 0.9064 0.4258 0.7501 0.12 Uiso 0.321(6) 1 calc PR A 2
C58B C 0.8080(8) 0.4831(16) 0.7799(5) 0.155(5) Uani 0.321(6) 1 d P A 2
H58D H 0.8349 0.5801 0.7987 0.233 Uiso 0.321(6) 1 calc PR A 2
H58E H 0.7738 0.4231 0.799 0.233 Uiso 0.321(6) 1 calc PR A 2
H58F H 0.7733 0.5237 0.7494 0.233 Uiso 0.321(6) 1 calc PR A 2





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 S2 2.1546(19) . ?
Ni1 S1 2.161(2) . ?
Ni1 S11 2.162(2) . ?
Ni1 S12 2.1683(17) . ?
S1 C1 1.707(6) . ?
S2 C2 1.710(7) . ?
S3 C3 1.748(8) . ?
S3 C1 1.748(7) . ?
S4 C3 1.644(7) . ?
N1 C3 1.368(10) . ?
N1 C2 1.399(8) . ?
N1 C4 1.499(8) . ?
C1 C2 1.357(9) . ?
C4 C6 1.500(11) . ?
C4 C5 1.501(10) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.379(15) . ?
C6 C11 1.385(13) . ?
C7 C8 1.383(12) . ?
C7 H7 0.95 . ?
C8 C9 1.339(12) . ?
C8 H8 0.95 . ?
C9 C10 1.341(14) . ?
C9 H9 0.95 . ?
C10 C11 1.450(12) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
S11 C21 1.719(6) . ?
S12 C22 1.719(7) . ?
S13 C21 1.733(7) . ?
S13 C23 1.752(7) . ?
S14 C23 1.651(6) . ?
N21 C23 1.353(8) . ?
N21 C22 1.400(7) . ?
N21 C24 1.505(8) . ?
C21 C22 1.367(9) . ?
C24 C25 1.524(9) . ?
C24 C26 1.526(9) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C31 1.377(11) . ?
C26 C27 1.405(9) . ?
C27 C28 1.401(10) . ?
C27 H27 0.95 . ?
C28 C29 1.364(13) . ?
C28 H28 0.95 . ?
C29 C30 1.365(11) . ?
C29 H29 0.95 . ?
C30 C31 1.387(10) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
N50A C55A 1.502(13) . ?
N50A C57A 1.505(16) . ?
N50A C51A 1.560(14) . ?
N50A C53A 1.560(14) . ?
C51A C52A 1.570(17) . ?
C51A H51A 0.99 . ?
C51A H51B 0.99 . ?
C52A H52A 0.98 . ?
C52A H52B 0.98 . ?
C52A H52C 0.98 . ?
C53A C54A 1.592(17) . ?
C53A H53A 0.99 . ?
C53A H53B 0.99 . ?
C54A H54A 0.98 . ?
C54A H54B 0.98 . ?
C54A H54C 0.98 . ?
C55A C56A 1.543(16) . ?
C55A H55A 0.99 . ?
C55A H55B 0.99 . ?
C56A H56A 0.98 . ?
C56A H56B 0.98 . ?
C56A H56C 0.98 . ?
C57A C58A 1.578(18) . ?
C57A H57A 0.99 . ?
C57A H57B 0.99 . ?
C58A H58A 0.98 . ?
C58A H58B 0.98 . ?
C58A H58C 0.98 . ?
C51B H51C 0.99 . ?
C51B H51D 0.99 . ?
C53B H53C 0.99 . ?
C53B H53D 0.99 . ?
C55B H55C 0.99 . ?
C55B H55D 0.99 . ?
C57B H57C 0.99 . ?
C57B H57D 0.99 . ?


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
S2 Ni1 S1 93.59(7) . . ?
S2 Ni1 S11 86.73(8) . . ?
S1 Ni1 S11 165.76(8) . . ?
S2 Ni1 S12 171.20(8) . . ?
S1 Ni1 S12 87.68(7) . . ?
S11 Ni1 S12 94.18(7) . . ?
C1 S1 Ni1 101.3(3) . . ?
C2 S2 Ni1 101.6(2) . . ?
C3 S3 C1 92.2(4) . . ?
C3 N1 C2 114.9(6) . . ?
C3 N1 C4 121.4(5) . . ?
C2 N1 C4 123.7(6) . . ?
C2 C1 S1 121.8(5) . . ?
C2 C1 S3 110.3(5) . . ?
S1 C1 S3 127.8(4) . . ?
C1 C2 N1 113.5(6) . . ?
C1 C2 S2 121.3(5) . . ?
N1 C2 S2 125.2(6) . . ?
N1 C3 S4 127.5(6) . . ?
N1 C3 S3 109.0(5) . . ?
S4 C3 S3 123.5(5) . . ?
N1 C4 C6 109.9(6) . . ?
N1 C4 C5 110.5(6) . . ?
C6 C4 C5 117.1(8) . . ?
N1 C4 H4 106.2 . . ?
C6 C4 H4 106.2 . . ?
C5 C4 H4 106.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.3(10) . . ?
C7 C6 C4 123.4(10) . . ?
C11 C6 C4 118.2(11) . . ?
C6 C7 C8 120.7(10) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.5(11) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 122.6(11) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 117.8(10) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C6 C11 C10 120.0(11) . . ?
C6 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C21 S11 Ni1 101.2(2) . . ?
C22 S12 Ni1 101.3(2) . . ?
C21 S13 C23 92.0(3) . . ?
C23 N21 C22 115.5(5) . . ?
C23 N21 C24 120.2(5) . . ?
C22 N21 C24 124.1(5) . . ?
C22 C21 S11 122.0(5) . . ?
C22 C21 S13 110.7(5) . . ?
S11 C21 S13 127.3(4) . . ?
C21 C22 N21 112.6(6) . . ?
C21 C22 S12 121.3(5) . . ?
N21 C22 S12 126.1(5) . . ?
N21 C23 S14 128.6(5) . . ?
N21 C23 S13 109.1(4) . . ?
S14 C23 S13 122.3(4) . . ?
N21 C24 C25 109.2(5) . . ?
N21 C24 C26 110.3(5) . . ?
C25 C24 C26 117.1(6) . . ?
N21 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
C26 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.4(6) . . ?
C31 C26 C24 122.3(6) . . ?
C27 C26 C24 118.2(7) . . ?
C28 C27 C26 118.4(7) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C27 121.7(8) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.8(8) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 121.4(8) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 120.0(7) . . ?
C26 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C55A N50A C57A 113.2(9) . . ?
C55A N50A C51A 109.3(10) . . ?
C57A N50A C51A 106.0(9) . . ?
C55A N50A C53A 106.4(9) . . ?
C57A N50A C53A 112.9(10) . . ?
C51A N50A C53A 109.0(9) . . ?
N50A C51A C52A 110.5(9) . . ?
N50A C51A H51A 109.6 . . ?
C52A C51A H51A 109.6 . . ?
N50A C51A H51B 109.6 . . ?
C52A C51A H51B 109.6 . . ?
H51A C51A H51B 108.1 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N50A C53A C54A 107.3(9) . . ?
N50A C53A H53A 110.3 . . ?
C54A C53A H53A 110.3 . . ?
N50A C53A H53B 110.3 . . ?
C54A C53A H53B 110.3 . . ?
H53A C53A H53B 108.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N50A C55A C56A 111.1(9) . . ?
N50A C55A H55A 109.4 . . ?
C56A C55A H55A 109.4 . . ?
N50A C55A H55B 109.4 . . ?
C56A C55A H55B 109.4 . . ?
H55A C55A H55B 108 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
N50A C57A C58A 112.1(10) . . ?
N50A C57A H57A 109.2 . . ?
C58A C57A H57A 109.2 . . ?
N50A C57A H57B 109.2 . . ?
C58A C57A H57B 109.2 . . ?
H57A C57A H57B 107.9 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
H51C C51B H51D 109.7 . . ?
H53C C53B H53D 108.2 . . ?
H55C C55B H55D 108.5 . . ?
H57C C57B H57D 108.3 . . ?


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
S2 Ni1 S1 C1 5.3(2) . . . . ?
S11 Ni1 S1 C1 -85.5(4) . . . . ?
S12 Ni1 S1 C1 176.6(2) . . . . ?
S1 Ni1 S2 C2 -5.4(3) . . . . ?
S11 Ni1 S2 C2 160.3(3) . . . . ?
Ni1 S1 C1 C2 -4.2(6) . . . . ?
Ni1 S1 C1 S3 173.1(4) . . . . ?
C3 S3 C1 C2 -0.6(6) . . . . ?
C3 S3 C1 S1 -178.2(5) . . . . ?
S1 C1 C2 N1 -179.2(5) . . . . ?
S3 C1 C2 N1 3.1(8) . . . . ?
S1 C1 C2 S2 -0.1(9) . . . . ?
S3 C1 C2 S2 -177.8(4) . . . . ?
C3 N1 C2 C1 -4.9(9) . . . . ?
C4 N1 C2 C1 174.7(6) . . . . ?
C3 N1 C2 S2 176.1(6) . . . . ?
C4 N1 C2 S2 -4.3(10) . . . . ?
Ni1 S2 C2 C1 4.4(7) . . . . ?
Ni1 S2 C2 N1 -176.6(6) . . . . ?
C2 N1 C3 S4 -175.4(6) . . . . ?
C4 N1 C3 S4 5.0(11) . . . . ?
C2 N1 C3 S3 4.2(8) . . . . ?
C4 N1 C3 S3 -175.5(5) . . . . ?
C1 S3 C3 N1 -2.0(6) . . . . ?
C1 S3 C3 S4 177.6(5) . . . . ?
C3 N1 C4 C6 118.5(8) . . . . ?
C2 N1 C4 C6 -61.1(9) . . . . ?
C3 N1 C4 C5 -110.8(8) . . . . ?
C2 N1 C4 C5 69.6(9) . . . . ?
N1 C4 C6 C7 130.7(8) . . . . ?
C5 C4 C6 C7 3.6(11) . . . . ?
N1 C4 C6 C11 -52.4(9) . . . . ?
C5 C4 C6 C11 -179.4(7) . . . . ?
C11 C6 C7 C8 -0.6(13) . . . . ?
C4 C6 C7 C8 176.4(7) . . . . ?
C6 C7 C8 C9 1.8(13) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?
C7 C6 C11 C10 -1.2(12) . . . . ?
C4 C6 C11 C10 -178.3(6) . . . . ?
C9 C10 C11 C6 1.8(12) . . . . ?
S2 Ni1 S11 C21 171.6(2) . . . . ?
S1 Ni1 S11 C21 -96.7(4) . . . . ?
S12 Ni1 S11 C21 0.4(2) . . . . ?
S1 Ni1 S12 C22 164.0(2) . . . . ?
S11 Ni1 S12 C22 -1.9(2) . . . . ?
Ni1 S11 C21 C22 1.9(6) . . . . ?
Ni1 S11 C21 S13 178.0(4) . . . . ?
C23 S13 C21 C22 2.3(5) . . . . ?
C23 S13 C21 S11 -174.1(4) . . . . ?
S11 C21 C22 N21 175.3(4) . . . . ?
S13 C21 C22 N21 -1.3(7) . . . . ?
S11 C21 C22 S12 -4.1(8) . . . . ?
S13 C21 C22 S12 179.3(4) . . . . ?
C23 N21 C22 C21 -0.9(8) . . . . ?
C24 N21 C22 C21 -176.6(5) . . . . ?
C23 N21 C22 S12 178.5(5) . . . . ?
C24 N21 C22 S12 2.8(9) . . . . ?
Ni1 S12 C22 C21 3.7(6) . . . . ?
Ni1 S12 C22 N21 -175.6(5) . . . . ?
C22 N21 C23 S14 -178.8(5) . . . . ?
C24 N21 C23 S14 -3.0(8) . . . . ?
C22 N21 C23 S13 2.6(7) . . . . ?
C24 N21 C23 S13 178.5(4) . . . . ?
C21 S13 C23 N21 -2.8(5) . . . . ?
C21 S13 C23 S14 178.6(4) . . . . ?
C23 N21 C24 C25 -104.8(6) . . . . ?
C22 N21 C24 C25 70.8(7) . . . . ?
C23 N21 C24 C26 125.3(6) . . . . ?
C22 N21 C24 C26 -59.2(8) . . . . ?
N21 C24 C26 C31 127.0(6) . . . . ?
C25 C24 C26 C31 1.4(8) . . . . ?
N21 C24 C26 C27 -55.9(7) . . . . ?
C25 C24 C26 C27 178.5(5) . . . . ?
C31 C26 C27 C28 0.6(9) . . . . ?
C24 C26 C27 C28 -176.6(6) . . . . ?
C26 C27 C28 C29 -3.9(11) . . . . ?
C27 C28 C29 C30 6.7(13) . . . . ?
C28 C29 C30 C31 -6.3(12) . . . . ?
C27 C26 C31 C30 -0.2(10) . . . . ?
C24 C26 C31 C30 176.9(6) . . . . ?
C29 C30 C31 C26 3.1(11) . . . . ?
C55A N50A C51A C52A -59.3(12) . . . . ?
C57A N50A C51A C52A 178.4(11) . . . . ?
C53A N50A C51A C52A 56.6(13) . . . . ?
C55A N50A C53A C54A -176.3(13) . . . . ?
C57A N50A C53A C54A -51.5(15) . . . . ?
C51A N50A C53A C54A 66.0(14) . . . . ?
C57A N50A C55A C56A 59.9(15) . . . . ?
C51A N50A C55A C56A -58.0(14) . . . . ?
C53A N50A C55A C56A -175.5(12) . . . . ?
C55A N50A C57A C58A 60.9(15) . . . . ?
C51A N50A C57A C58A -179.3(11) . . . . ?
C53A N50A C57A C58A -60.1(14) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR Y240                                                   #
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1015857'
#######################################################################
#
#                 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_compoundS3

_audit_creation_date             2013-09-12T15:43:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C17 H17 N3 S4)'
_chemical_formula_sum            'C34 H34 N6 S8'
_chemical_formula_weight         783.15
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5565(3)
_cell_length_b                   11.6085(3)
_cell_length_c                   37.5518(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3729.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9031
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colouless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.916


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_number            33125
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8535
_reflns_number_gt                7759
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0333P)²+0.3033P] 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_number_reflns         8535
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.078
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.054

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'


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 -0.09573(6) 0.80739(5) 0.048071(15) 0.02140(13) Uani 1 1 d . . .
S2 S 0.24920(7) 0.82618(5) 0.045102(15) 0.01954(12) Uani 1 1 d . . .
S3 S 0.54145(7) 0.93522(5) 0.014695(16) 0.02297(13) Uani 1 1 d . . .
S4 S 0.27169(7) 1.09220(5) -0.033329(15) 0.02195(13) Uani 1 1 d . . .
C1 C 0.0653(3) 0.86421(18) 0.03033(5) 0.0159(4) Uani 1 1 d . . .
N2 N 0.0776(2) 0.94262(15) 0.00342(5) 0.0160(4) Uani 1 1 d . . .
C3 C 0.2311(3) 0.97903(18) -0.00368(6) 0.0177(5) Uani 1 1 d . . .
C4 C 0.3382(3) 0.92401(19) 0.01633(6) 0.0177(4) Uani 1 1 d . . .
C5 C 0.5771(3) 1.00872(19) 0.05663(6) 0.0231(5) Uani 1 1 d . . .
H5A H 0.5229 0.9673 0.0761 0.028 Uiso 1 1 calc R . .
H5B H 0.6905 1.0081 0.0618 0.028 Uiso 1 1 calc R . .
C6 C 0.5194(3) 1.1325(2) 0.05521(7) 0.0301(6) Uani 1 1 d . . .
H6A H 0.5754 1.174 0.036 0.036 Uiso 1 1 calc R . .
H6B H 0.4066 1.1328 0.0493 0.036 Uiso 1 1 calc R . .
C7 C 0.5428(3) 1.1933(2) 0.08886(8) 0.0309(6) Uani 1 1 d . . .
N8 N 0.5620(3) 1.2387(2) 0.11516(7) 0.0447(6) Uani 1 1 d . . .
C9 C 0.3897(3) 1.0199(2) -0.06753(6) 0.0262(5) Uani 1 1 d . . .
H9A H 0.4991 1.0475 -0.0662 0.031 Uiso 1 1 calc R . .
H9B H 0.3895 0.9358 -0.0632 0.031 Uiso 1 1 calc R . .
C10 C 0.3238(3) 1.0450(2) -0.10431(6) 0.0292(6) Uani 1 1 d . . .
H10A H 0.2126 1.0217 -0.1053 0.035 Uiso 1 1 calc R . .
H10B H 0.3301 1.1287 -0.1093 0.035 Uiso 1 1 calc R . .
C11 C 0.4143(3) 0.9805(2) -0.13124(7) 0.0351(6) Uani 1 1 d . . .
N12 N 0.4855(3) 0.9318(2) -0.15118(7) 0.0480(7) Uani 1 1 d . . .
C13 C -0.0621(3) 0.97246(18) -0.01826(6) 0.0178(4) Uani 1 1 d . . .
H13 H -0.1489 0.9239 -0.0086 0.021 Uiso 1 1 calc R . .
C14 C -0.1134(3) 1.09638(19) -0.01251(6) 0.0232(5) Uani 1 1 d . . .
H14A H -0.1153 1.1133 0.0131 0.035 Uiso 1 1 calc R . .
H14B H -0.2181 1.1074 -0.0225 0.035 Uiso 1 1 calc R . .
H14C H -0.0398 1.1484 -0.0244 0.035 Uiso 1 1 calc R . .
C15 C -0.0412(3) 0.93443(18) -0.05677(6) 0.0170(4) Uani 1 1 d . . .
C16 C 0.0554(3) 0.84121(18) -0.06526(6) 0.0200(5) Uani 1 1 d . . .
H16 H 0.1159 0.8057 -0.0471 0.024 Uiso 1 1 calc R . .
C17 C 0.0640(3) 0.8003(2) -0.09967(6) 0.0240(5) Uani 1 1 d . . .
H17 H 0.1314 0.7377 -0.1051 0.029 Uiso 1 1 calc R . .
C18 C -0.0254(3) 0.8502(2) -0.12631(6) 0.0266(5) Uani 1 1 d . . .
H18 H -0.0197 0.8217 -0.15 0.032 Uiso 1 1 calc R . .
C19 C -0.1222(3) 0.9407(2) -0.11837(6) 0.0285(6) Uani 1 1 d . . .
H19 H -0.1849 0.974 -0.1365 0.034 Uiso 1 1 calc R . .
C20 C -0.1291(3) 0.9842(2) -0.08377(6) 0.0230(5) Uani 1 1 d . . .
H20 H -0.1944 1.0482 -0.0787 0.028 Uiso 1 1 calc R . .
S21 S 0.06788(9) 1.15571(6) 0.075119(16) 0.03519(17) Uani 1 1 d . . .
S22 S 0.17217(8) 1.28934(5) 0.138058(17) 0.02763(14) Uani 1 1 d . . .
S23 S 0.24168(8) 1.30712(6) 0.216947(18) 0.03315(15) Uani 1 1 d . . .
S24 S 0.14794(8) 1.02001(5) 0.215018(16) 0.02836(14) Uani 1 1 d . . .
C21 C 0.1105(3) 1.1625(2) 0.11847(6) 0.0238(5) Uani 1 1 d . . .
N22 N 0.1021(2) 1.07880(16) 0.14384(5) 0.0198(4) Uani 1 1 d . . .
C23 C 0.1456(3) 1.1139(2) 0.17844(6) 0.0214(5) Uani 1 1 d . . .
C24 C 0.1890(3) 1.2260(2) 0.17964(6) 0.0237(5) Uani 1 1 d . . .
C25 C 0.4518(3) 1.2862(2) 0.21858(7) 0.0358(6) Uani 1 1 d . . .
H25A H 0.4874 1.2944 0.2435 0.043 Uiso 1 1 calc R . .
H25B H 0.4763 1.2068 0.2108 0.043 Uiso 1 1 calc R . .
C26 C 0.5414(3) 1.3703(3) 0.19556(7) 0.0393(7) Uani 1 1 d . . .
H26A H 0.5133 1.3583 0.1702 0.047 Uiso 1 1 calc R . .
H26B H 0.5128 1.4501 0.2022 0.047 Uiso 1 1 calc R . .
C27 C 0.7111(4) 1.3535(3) 0.20031(8) 0.0481(8) Uani 1 1 d . . .
N28 N 0.8412(3) 1.3391(3) 0.20430(8) 0.0662(9) Uani 1 1 d . . .
C29 C -0.0472(4) 1.0410(2) 0.23347(7) 0.0421(7) Uani 1 1 d . . .
H29A H -0.118 1.0666 0.2142 0.051 Uiso 1 1 calc R . .
H29B H -0.0865 0.9661 0.2424 0.051 Uiso 1 1 calc R . .
C30 C -0.0538(4) 1.1261(3) 0.26281(7) 0.0453(8) Uani 1 1 d . . .
H30A H 0.0139 1.1001 0.2826 0.054 Uiso 1 1 calc R . .
H30B H -0.0138 1.2012 0.2543 0.054 Uiso 1 1 calc R . .
C31 C -0.2157(4) 1.1402(2) 0.27587(7) 0.0385(7) Uani 1 1 d . . .
N32 N -0.3398(3) 1.1516(2) 0.28541(6) 0.0462(6) Uani 1 1 d . . .
C33 C 0.0467(3) 0.96040(19) 0.13398(6) 0.0236(5) Uani 1 1 d . . .
H33 H 0.0233 0.9635 0.1079 0.028 Uiso 1 1 calc R . .
C34 C 0.1750(3) 0.8708(2) 0.13820(7) 0.0289(6) Uani 1 1 d . . .
H34A H 0.2698 0.8974 0.1261 0.043 Uiso 1 1 calc R . .
H34B H 0.1407 0.7978 0.1277 0.043 Uiso 1 1 calc R . .
H34C H 0.1973 0.8594 0.1636 0.043 Uiso 1 1 calc R . .
C35 C -0.1087(3) 0.9354(2) 0.15215(6) 0.0224(5) Uani 1 1 d . . .
C36 C -0.2298(3) 1.0152(2) 0.14899(7) 0.0294(6) Uani 1 1 d . . .
H36 H -0.2132 1.0848 0.1362 0.035 Uiso 1 1 calc R . .
C37 C -0.3745(3) 0.9938(2) 0.16439(7) 0.0359(7) Uani 1 1 d . . .
H37 H -0.456 1.049 0.1624 0.043 Uiso 1 1 calc R . .
C38 C -0.3999(3) 0.8922(3) 0.18258(7) 0.0360(7) Uani 1 1 d . . .
H38 H -0.499 0.8774 0.193 0.043 Uiso 1 1 calc R . .
C39 C -0.2820(3) 0.8122(2) 0.18559(7) 0.0327(6) Uani 1 1 d . . .
H39 H -0.2997 0.7425 0.1982 0.039 Uiso 1 1 calc R . .
C40 C -0.1366(3) 0.8330(2) 0.17016(6) 0.0269(6) Uani 1 1 d . . .
H40 H -0.0562 0.7768 0.172 0.032 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 1.667(2) . ?
S2 C1 1.726(2) . ?
S2 C4 1.743(2) . ?
S3 C4 1.745(2) . ?
S3 C5 1.817(2) . ?
S4 C3 1.757(2) . ?
S4 C9 1.837(2) . ?
C1 N2 1.364(3) . ?
N2 C3 1.406(3) . ?
N2 C13 1.487(3) . ?
C3 C4 1.346(3) . ?
C5 C6 1.520(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.461(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N8 1.131(3) . ?
C9 C10 1.520(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.478(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N12 1.119(3) . ?
C13 C14 1.519(3) . ?
C13 C15 1.522(3) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.388(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.379(3) . ?
C16 H16 0.95 . ?
C17 C18 1.386(3) . ?
C17 H17 0.95 . ?
C18 C19 1.370(3) . ?
C18 H18 0.95 . ?
C19 C20 1.395(3) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
S21 C21 1.670(2) . ?
S22 C21 1.729(2) . ?
S22 C24 1.732(2) . ?
S23 C24 1.747(2) . ?
S23 C25 1.815(3) . ?
S24 C23 1.753(2) . ?
S24 C29 1.824(3) . ?
C21 N22 1.362(3) . ?
N22 C23 1.412(3) . ?
N22 C33 1.500(3) . ?
C23 C24 1.354(3) . ?
C25 C26 1.512(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.476(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 N28 1.135(4) . ?
C29 C30 1.481(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.478(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 N32 1.129(4) . ?
C33 C34 1.521(3) . ?
C33 C35 1.522(3) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C40 1.388(3) . ?
C35 C36 1.396(3) . ?
C36 C37 1.389(4) . ?
C36 H36 0.95 . ?
C37 C38 1.380(4) . ?
C37 H37 0.95 . ?
C38 C39 1.376(4) . ?
C38 H38 0.95 . ?
C39 C40 1.393(4) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?


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
C1 S2 C4 91.86(10) . . ?
C4 S3 C5 99.90(11) . . ?
C3 S4 C9 102.14(11) . . ?
N2 C1 S1 128.58(17) . . ?
N2 C1 S2 109.81(16) . . ?
S1 C1 S2 121.60(13) . . ?
C1 N2 C3 114.38(18) . . ?
C1 N2 C13 119.95(18) . . ?
C3 N2 C13 125.27(18) . . ?
C4 C3 N2 112.81(19) . . ?
C4 C3 S4 125.04(17) . . ?
N2 C3 S4 121.98(16) . . ?
C3 C4 S2 110.96(16) . . ?
C3 C4 S3 128.56(17) . . ?
S2 C4 S3 120.40(13) . . ?
C6 C5 S3 111.04(16) . . ?
C6 C5 H5A 109.4 . . ?
S3 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S3 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C7 C6 C5 112.4(2) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N8 C7 C6 178.8(3) . . ?
C10 C9 S4 110.10(17) . . ?
C10 C9 H9A 109.6 . . ?
S4 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
S4 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 109.3(2) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N12 C11 C10 178.6(3) . . ?
N2 C13 C14 112.00(17) . . ?
N2 C13 C15 110.97(17) . . ?
C14 C13 C15 116.33(18) . . ?
N2 C13 H13 105.5 . . ?
C14 C13 H13 105.5 . . ?
C15 C13 H13 105.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.4(2) . . ?
C20 C15 C13 120.6(2) . . ?
C16 C15 C13 120.69(19) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.4(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 S22 C24 92.70(11) . . ?
C24 S23 C25 102.15(12) . . ?
C23 S24 C29 101.78(13) . . ?
N22 C21 S21 129.53(18) . . ?
N22 C21 S22 109.03(16) . . ?
S21 C21 S22 121.43(14) . . ?
C21 N22 C23 115.08(19) . . ?
C21 N22 C33 119.83(18) . . ?
C23 N22 C33 125.07(18) . . ?
C24 C23 N22 112.4(2) . . ?
C24 C23 S24 124.61(18) . . ?
N22 C23 S24 123.01(18) . . ?
C23 C24 S22 110.81(18) . . ?
C23 C24 S23 128.00(19) . . ?
S22 C24 S23 121.02(14) . . ?
C26 C25 S23 113.4(2) . . ?
C26 C25 H25A 108.9 . . ?
S23 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
S23 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 110.1(2) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N28 C27 C26 178.9(4) . . ?
C30 C29 S24 114.0(2) . . ?
C30 C29 H29A 108.8 . . ?
S24 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S24 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 110.9(3) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N32 C31 C30 179.1(3) . . ?
N22 C33 C34 111.9(2) . . ?
N22 C33 C35 109.90(19) . . ?
C34 C33 C35 117.0(2) . . ?
N22 C33 H33 105.7 . . ?
C34 C33 H33 105.7 . . ?
C35 C33 H33 105.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.8(2) . . ?
C40 C35 C33 122.2(2) . . ?
C36 C35 C33 118.9(2) . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.3(2) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?


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
C4 S2 C1 N2 3.41(16) . . . . ?
C4 S2 C1 S1 -176.97(14) . . . . ?
S1 C1 N2 C3 175.86(16) . . . . ?
S2 C1 N2 C3 -4.5(2) . . . . ?
S1 C1 N2 C13 -11.0(3) . . . . ?
S2 C1 N2 C13 168.63(15) . . . . ?
C1 N2 C3 C4 3.5(3) . . . . ?
C13 N2 C3 C4 -169.23(19) . . . . ?
C1 N2 C3 S4 -172.02(15) . . . . ?
C13 N2 C3 S4 15.2(3) . . . . ?
C9 S4 C3 C4 66.3(2) . . . . ?
C9 S4 C3 N2 -118.68(18) . . . . ?
N2 C3 C4 S2 -0.8(2) . . . . ?
S4 C3 C4 S2 174.62(12) . . . . ?
N2 C3 C4 S3 175.87(17) . . . . ?
S4 C3 C4 S3 -8.7(3) . . . . ?
C1 S2 C4 C3 -1.51(17) . . . . ?
C1 S2 C4 S3 -178.47(14) . . . . ?
C5 S3 C4 C3 110.4(2) . . . . ?
C5 S3 C4 S2 -73.25(15) . . . . ?
C4 S3 C5 C6 -70.04(19) . . . . ?
S3 C5 C6 C7 178.60(18) . . . . ?
C5 C6 C7 N8 -3(15) . . . . ?
C3 S4 C9 C10 128.67(18) . . . . ?
S4 C9 C10 C11 -176.58(17) . . . . ?
C9 C10 C11 N12 -27(12) . . . . ?
C1 N2 C13 C14 113.3(2) . . . . ?
C3 N2 C13 C14 -74.3(3) . . . . ?
C1 N2 C13 C15 -114.9(2) . . . . ?
C3 N2 C13 C15 57.5(3) . . . . ?
N2 C13 C15 C20 -158.9(2) . . . . ?
C14 C13 C15 C20 -29.4(3) . . . . ?
N2 C13 C15 C16 27.4(3) . . . . ?
C14 C13 C15 C16 157.0(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C13 C15 C16 C17 174.3(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C13 C15 C20 C19 -173.0(2) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C24 S22 C21 N22 1.20(18) . . . . ?
C24 S22 C21 S21 179.96(16) . . . . ?
S21 C21 N22 C23 -179.34(19) . . . . ?
S22 C21 N22 C23 -0.7(2) . . . . ?
S21 C21 N22 C33 -0.4(3) . . . . ?
S22 C21 N22 C33 178.21(16) . . . . ?
C21 N22 C23 C24 -0.4(3) . . . . ?
C33 N22 C23 C24 -179.2(2) . . . . ?
C21 N22 C23 S24 -178.54(17) . . . . ?
C33 N22 C23 S24 2.6(3) . . . . ?
C29 S24 C23 C24 89.6(2) . . . . ?
C29 S24 C23 N22 -92.5(2) . . . . ?
N22 C23 C24 S22 1.3(3) . . . . ?
S24 C23 C24 S22 179.40(14) . . . . ?
N22 C23 C24 S23 176.41(18) . . . . ?
S24 C23 C24 S23 -5.5(3) . . . . ?
C21 S22 C24 C23 -1.4(2) . . . . ?
C21 S22 C24 S23 -176.96(16) . . . . ?
C25 S23 C24 C23 91.1(2) . . . . ?
C25 S23 C24 S22 -94.20(17) . . . . ?
C24 S23 C25 C26 85.9(2) . . . . ?
S23 C25 C26 C27 175.9(2) . . . . ?
C25 C26 C27 N28 1E1(3) . . . . ?
C23 S24 C29 C30 -95.4(2) . . . . ?
S24 C29 C30 C31 178.8(2) . . . . ?
C29 C30 C31 N32 -7E1(3) . . . . ?
C21 N22 C33 C34 114.7(2) . . . . ?
C23 N22 C33 C34 -66.5(3) . . . . ?
C21 N22 C33 C35 -113.6(2) . . . . ?
C23 N22 C33 C35 65.2(3) . . . . ?
N22 C33 C35 C40 -132.5(2) . . . . ?
C34 C33 C35 C40 -3.5(3) . . . . ?
N22 C33 C35 C36 51.1(3) . . . . ?
C34 C33 C35 C36 -180.0(2) . . . . ?
C40 C35 C36 C37 1.6(4) . . . . ?
C33 C35 C36 C37 178.2(2) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C36 C35 C40 C39 -1.7(3) . . . . ?
C33 C35 C40 C39 -178.2(2) . . . . ?
C38 C39 C40 C35 1.1(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR Y255                                                   #
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1015858'
