# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_Compound7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 N6 O3 S, C16 H36 N'
_chemical_formula_sum            'C44 H57 N7 O3 S'
_chemical_formula_weight         764.03

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'

_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                   12.1291(3)
_cell_length_b                   12.8720(3)
_cell_length_c                   14.2573(4)
_cell_angle_alpha                88.2280(10)
_cell_angle_beta                 85.036(2)
_cell_angle_gamma                70.4200(10)
_cell_volume                     2089.35(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30978
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7483
_reflns_number_gt                5992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0431P)²+0.9419P] 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         7483
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C10 C 0.84194(13) 0.22756(13) 0.69163(11) 0.0194(3) Uani 1 1 d . . .
C11 C 0.62557(15) 0.31121(14) 0.67080(12) 0.0280(4) Uani 1 1 d . . .
H11 H 0.6243 0.3786 0.6410 0.034 Uiso 1 1 calc R . .
C12 C 0.53187(15) 0.27756(15) 0.69365(13) 0.0307(4) Uani 1 1 d . . .
H12 H 0.4522 0.3159 0.6827 0.037 Uiso 1 1 calc R . .
C13 C 0.57738(14) 0.17390(14) 0.73691(11) 0.0235(4) Uani 1 1 d . . .
C14 C 0.51380(15) 0.09928(14) 0.77343(12) 0.0270(4) Uani 1 1 d . . .
C15 C 0.40910(17) 0.10377(19) 0.73801(14) 0.0420(5) Uani 1 1 d . . .
H15 H 0.3776 0.1560 0.6905 0.050 Uiso 1 1 calc R . .
C16 C 0.35016(19) 0.0328(2) 0.77127(16) 0.0516(6) Uani 1 1 d . . .
H16 H 0.2790 0.0365 0.7461 0.062 Uiso 1 1 calc R . .
C17 C 0.39402(19) -0.04263(19) 0.84035(16) 0.0483(6) Uani 1 1 d . . .
H17 H 0.3536 -0.0913 0.8629 0.058 Uiso 1 1 calc R . .
C18 C 0.49757(18) -0.04719(17) 0.87692(15) 0.0436(5) Uani 1 1 d . . .
H18 H 0.5283 -0.0993 0.9248 0.052 Uiso 1 1 calc R . .
C19 C 0.55683(16) 0.02390(15) 0.84414(14) 0.0332(4) Uani 1 1 d . . .
H19 H 0.6273 0.0209 0.8703 0.040 Uiso 1 1 calc R . .
C21 C 0.96929(14) 0.29252(14) 0.78905(12) 0.0249(4) Uani 1 1 d . . .
H21 H 1.0443 0.2509 0.7605 0.030 Uiso 1 1 calc R . .
C22 C 0.94627(15) 0.37070(14) 0.85650(12) 0.0253(4) Uani 1 1 d . . .
H22 H 1.0016 0.3941 0.8855 0.030 Uiso 1 1 calc R . .
C23 C 0.82338(14) 0.40987(13) 0.87461(11) 0.0208(3) Uani 1 1 d . . .
C24 C 0.75087(15) 0.49543(13) 0.94140(11) 0.0246(4) Uani 1 1 d . . .
C25 C 0.63321(16) 0.55019(16) 0.92937(14) 0.0352(4) Uani 1 1 d . . .
H25 H 0.5980 0.5305 0.8788 0.042 Uiso 1 1 calc R . .
C26 C 0.5667(2) 0.63341(19) 0.99069(17) 0.0536(6) Uani 1 1 d . . .
H26 H 0.4864 0.6711 0.9816 0.064 Uiso 1 1 calc R . .
C27 C 0.6168(2) 0.6618(2) 1.06490(16) 0.0578(7) Uani 1 1 d . . .
H27 H 0.5710 0.7190 1.1067 0.069 Uiso 1 1 calc R . .
C28 C 0.7332(2) 0.60714(18) 1.07832(14) 0.0464(5) Uani 1 1 d . . .
H28 H 0.7675 0.6265 1.1296 0.056 Uiso 1 1 calc R . .
C29 C 0.80013(18) 0.52428(15) 1.01735(12) 0.0335(4) Uani 1 1 d . . .
H29 H 0.8803 0.4866 1.0271 0.040 Uiso 1 1 calc R . .
C31 C 0.94556(14) 0.04377(13) 0.61618(11) 0.0236(4) Uani 1 1 d . . .
H31 H 0.9157 0.0594 0.5560 0.028 Uiso 1 1 calc R . .
C32 C 1.02093(15) -0.05387(13) 0.64505(12) 0.0255(4) Uani 1 1 d . . .
H32 H 1.0550 -0.1198 0.6095 0.031 Uiso 1 1 calc R . .
C33 C 1.03768(13) -0.03634(13) 0.73917(11) 0.0214(3) Uani 1 1 d . . .
C34 C 1.11043(14) -0.11436(14) 0.80528(12) 0.0252(4) Uani 1 1 d . . .
C35 C 1.10335(15) -0.08754(15) 0.90002(13) 0.0301(4) Uani 1 1 d . . .
H35 H 1.0527 -0.0173 0.9216 0.036 Uiso 1 1 calc R . .
C36 C 1.16877(16) -0.16142(17) 0.96316(15) 0.0384(5) Uani 1 1 d . . .
H36 H 1.1629 -0.1420 1.0276 0.046 Uiso 1 1 calc R . .
C37 C 1.24262(17) -0.26352(18) 0.93231(17) 0.0441(6) Uani 1 1 d . . .
H37 H 1.2875 -0.3145 0.9756 0.053 Uiso 1 1 calc R . .
C38 C 1.25159(17) -0.29183(16) 0.83862(17) 0.0448(6) Uani 1 1 d . . .
H38 H 1.3028 -0.3622 0.8178 0.054 Uiso 1 1 calc R . .
C39 C 1.18598(16) -0.21778(15) 0.77450(15) 0.0349(4) Uani 1 1 d . . .
H39 H 1.1926 -0.2375 0.7101 0.042 Uiso 1 1 calc R . .
C41 C 0.88953(14) 0.61153(14) 0.66546(12) 0.0258(4) Uani 1 1 d . . .
H41A H 0.8751 0.5851 0.6048 0.031 Uiso 1 1 calc R . .
H41B H 0.8726 0.5626 0.7155 0.031 Uiso 1 1 calc R . .
C42 C 1.01898(14) 0.59896(14) 0.66301(13) 0.0275(4) Uani 1 1 d . . .
H42A H 1.0355 0.6556 0.6210 0.033 Uiso 1 1 calc R . .
H42B H 1.0393 0.6096 0.7270 0.033 Uiso 1 1 calc R . .
C43 C 1.09234(16) 0.48480(16) 0.62740(15) 0.0364(4) Uani 1 1 d . . .
H43A H 1.0738 0.4765 0.5624 0.044 Uiso 1 1 calc R . .
H43B H 1.0707 0.4291 0.6672 0.044 Uiso 1 1 calc R . .
C44 C 1.22315(16) 0.46233(18) 0.62791(15) 0.0427(5) Uani 1 1 d . . .
H44A H 1.2660 0.3878 0.6042 0.064 Uiso 1 1 calc R . .
H44B H 1.2426 0.4686 0.6923 0.064 Uiso 1 1 calc R . .
H44C H 1.2456 0.5161 0.5875 0.064 Uiso 1 1 calc R . .
C51 C 0.83516(15) 0.78280(15) 0.76349(11) 0.0267(4) Uani 1 1 d . . .
H51A H 0.7774 0.8580 0.7721 0.032 Uiso 1 1 calc R . .
H51B H 0.9132 0.7901 0.7469 0.032 Uiso 1 1 calc R . .
C52 C 0.83841(17) 0.71970(17) 0.85637(12) 0.0352(4) Uani 1 1 d . . .
H52A H 0.7571 0.7290 0.8817 0.042 Uiso 1 1 calc R . .
H52B H 0.8796 0.6402 0.8445 0.042 Uiso 1 1 calc R . .
C53 C 0.89991(18) 0.75900(18) 0.92918(14) 0.0410(5) Uani 1 1 d . . .
H53A H 0.9115 0.7078 0.9835 0.049 Uiso 1 1 calc R . .
H53B H 0.9784 0.7565 0.9013 0.049 Uiso 1 1 calc R . .
C54 C 0.8343(2) 0.8721(2) 0.96316(18) 0.0569(6) Uani 1 1 d . . .
H54A H 0.8781 0.8926 1.0098 0.085 Uiso 1 1 calc R . .
H54B H 0.7571 0.8749 0.9921 0.085 Uiso 1 1 calc R . .
H54C H 0.8243 0.9237 0.9100 0.085 Uiso 1 1 calc R . .
C61 C 0.80681(14) 0.79372(13) 0.59289(11) 0.0233(4) Uani 1 1 d . . .
H61A H 0.8869 0.7978 0.5811 0.028 Uiso 1 1 calc R . .
H61B H 0.7936 0.7525 0.5399 0.028 Uiso 1 1 calc R . .
C62 C 0.72005(15) 0.91000(14) 0.59124(12) 0.0266(4) Uani 1 1 d . . .
H62A H 0.7408 0.9572 0.6353 0.032 Uiso 1 1 calc R . .
H62B H 0.6400 0.9096 0.6112 0.032 Uiso 1 1 calc R . .
C63 C 0.72367(18) 0.95518(15) 0.49154(13) 0.0349(4) Uani 1 1 d . . .
H63A H 0.8054 0.9498 0.4707 0.042 Uiso 1 1 calc R . .
H63B H 0.6993 0.9092 0.4488 0.042 Uiso 1 1 calc R . .
C64 C 0.6446(2) 1.07442(17) 0.48362(16) 0.0499(6) Uani 1 1 d . . .
H64A H 0.6501 1.0994 0.4183 0.075 Uiso 1 1 calc R . .
H64B H 0.6694 1.1207 0.5247 0.075 Uiso 1 1 calc R . .
H64C H 0.5632 1.0801 0.5028 0.075 Uiso 1 1 calc R . .
C71 C 0.68134(14) 0.72021(14) 0.70682(11) 0.0244(4) Uani 1 1 d . . .
H71A H 0.6278 0.7940 0.7271 0.029 Uiso 1 1 calc R . .
H71B H 0.6852 0.6697 0.7611 0.029 Uiso 1 1 calc R . .
C72 C 0.62827(14) 0.68084(14) 0.62829(12) 0.0248(4) Uani 1 1 d . . .
H72A H 0.6852 0.6119 0.6011 0.030 Uiso 1 1 calc R . .
H72B H 0.6105 0.7371 0.5778 0.030 Uiso 1 1 calc R . .
C73 C 0.51653(17) 0.66048(18) 0.66624(14) 0.0380(5) Uani 1 1 d . . .
H73A H 0.5351 0.6042 0.7168 0.046 Uiso 1 1 calc R . .
H73B H 0.4606 0.7295 0.6943 0.046 Uiso 1 1 calc R . .
C74 C 0.45896(18) 0.62174(18) 0.59079(16) 0.0446(5) Uani 1 1 d . . .
H74A H 0.3875 0.6096 0.6186 0.067 Uiso 1 1 calc R . .
H74B H 0.5134 0.5526 0.5637 0.067 Uiso 1 1 calc R . .
H74C H 0.4388 0.6779 0.5413 0.067 Uiso 1 1 calc R . .
N10 N 0.80295(11) 0.72751(11) 0.68260(9) 0.0215(3) Uani 1 1 d . . .
N11 N 0.72140(11) 0.22998(11) 0.69877(9) 0.0201(3) Uani 1 1 d . . .
N12 N 0.69314(11) 0.14467(11) 0.74088(9) 0.0215(3) Uani 1 1 d . . .
N21 N 0.86433(11) 0.28550(11) 0.77031(9) 0.0207(3) Uani 1 1 d . . .
N22 N 0.77290(11) 0.35842(11) 0.82090(9) 0.0203(3) Uani 1 1 d . . .
N31 N 0.92094(11) 0.11487(11) 0.68977(9) 0.0198(3) Uani 1 1 d . . .
N32 N 0.97569(11) 0.06625(11) 0.76691(9) 0.0222(3) Uani 1 1 d . . .
O11 O 0.99962(11) 0.27047(10) 0.57440(9) 0.0339(3) Uani 1 1 d . . .
O12 O 0.80994(11) 0.41485(9) 0.60028(8) 0.0306(3) Uani 1 1 d . . .
O13 O 0.82927(11) 0.25455(10) 0.50612(8) 0.0314(3) Uani 1 1 d . . .
S1 S 0.87364(4) 0.30008(3) 0.58012(3) 0.02451(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
C10 N31 1.445(2) . ?
C10 N11 1.4467(19) . ?
C10 N21 1.459(2) . ?
C10 S1 1.8947(16) . ?
C11 N11 1.358(2) . ?
C11 C12 1.357(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(2) . ?
C12 H12 0.9500 . ?
C13 N12 1.332(2) . ?
C13 C14 1.478(2) . ?
C14 C15 1.390(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 N21 1.356(2) . ?
C21 C22 1.357(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(2) . ?
C22 H22 0.9500 . ?
C23 N22 1.336(2) . ?
C23 C24 1.471(2) . ?
C24 C25 1.387(3) . ?
C24 C29 1.397(2) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 N31 1.360(2) . ?
C31 C32 1.359(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(2) . ?
C32 H32 0.9500 . ?
C33 N32 1.335(2) . ?
C33 C34 1.472(2) . ?
C34 C35 1.393(3) . ?
C34 C39 1.398(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 N10 1.523(2) . ?
C41 C42 1.521(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.517(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 N10 1.518(2) . ?
C51 C52 1.528(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.479(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.515(2) . ?
C61 N10 1.521(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.522(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.520(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 N10 1.5187(19) . ?
C71 C72 1.518(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.517(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.513(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N11 N12 1.3637(18) . ?
N21 N22 1.3553(18) . ?
N31 N32 1.3592(18) . ?
O11 S1 1.4410(13) . ?
O12 S1 1.4439(12) . ?
O13 S1 1.4470(13) . ?

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
N31 C10 N11 110.17(12) . . ?
N31 C10 N21 109.45(12) . . ?
N11 C10 N21 111.05(12) . . ?
N31 C10 S1 109.03(10) . . ?
N11 C10 S1 110.11(10) . . ?
N21 C10 S1 106.96(10) . . ?
N11 C11 C12 106.75(15) . . ?
N11 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
C11 C12 C13 105.57(15) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 H12 127.2 . . ?
N12 C13 C12 111.36(14) . . ?
N12 C13 C14 120.35(15) . . ?
C12 C13 C14 128.28(15) . . ?
C15 C14 C19 118.59(17) . . ?
C15 C14 C13 120.64(17) . . ?
C19 C14 C13 120.76(16) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.45(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.38(19) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N21 C21 C22 106.55(15) . . ?
N21 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
C21 C22 C23 105.64(15) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 H22 127.2 . . ?
N22 C23 C22 111.08(14) . . ?
N22 C23 C24 120.21(14) . . ?
C22 C23 C24 128.71(15) . . ?
C25 C24 C29 118.81(16) . . ?
C25 C24 C23 120.78(16) . . ?
C29 C24 C23 120.40(16) . . ?
C26 C25 C24 120.34(19) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.03(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.50(19) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
N31 C31 C32 107.05(15) . . ?
N31 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C31 C32 C33 105.18(15) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 H32 127.4 . . ?
N32 C33 C32 111.39(14) . . ?
N32 C33 C34 119.86(15) . . ?
C32 C33 C34 128.75(15) . . ?
C35 C34 C39 118.76(16) . . ?
C35 C34 C33 120.67(15) . . ?
C39 C34 C33 120.55(16) . . ?
C36 C35 C34 121.12(18) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.21(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 120.39(19) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 119.77(19) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
N10 C41 C42 116.21(13) . . ?
N10 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N10 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 109.33(14) . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 C44 113.07(16) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C51 C52 113.27(14) . . ?
N10 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N10 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 112.28(15) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 113.29(18) . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C52 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 N10 116.72(13) . . ?
C62 C61 H61A 108.1 . . ?
N10 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
N10 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 C63 108.67(14) . . ?
C61 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C62 112.75(16) . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N10 C71 C72 115.79(13) . . ?
N10 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
N10 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 C73 110.01(14) . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 112.45(16) . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 N10 C51 108.73(12) . . ?
C71 N10 C61 111.22(12) . . ?
C51 N10 C61 109.32(12) . . ?
C71 N10 C41 108.68(12) . . ?
C51 N10 C41 111.34(13) . . ?
C61 N10 C41 107.56(12) . . ?
C11 N11 N12 112.12(13) . . ?
C11 N11 C10 128.03(13) . . ?
N12 N11 C10 119.81(12) . . ?
C13 N12 N11 104.19(13) . . ?
C21 N21 N22 112.52(13) . . ?
C21 N21 C10 126.57(13) . . ?
N22 N21 C10 119.54(12) . . ?
C23 N22 N21 104.17(12) . . ?
C31 N31 N32 111.98(13) . . ?
C31 N31 C10 126.25(13) . . ?
N32 N31 C10 121.69(12) . . ?
C33 N32 N31 104.38(13) . . ?
O11 S1 O12 114.88(8) . . ?
O11 S1 O13 114.54(8) . . ?
O12 S1 O13 114.43(8) . . ?
O11 S1 C10 102.56(7) . . ?
O12 S1 C10 103.21(7) . . ?
O13 S1 C10 105.15(7) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 988720'
#######################################################################
#
#                 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_Compound4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 Cl Cu N6 O4 S'
_chemical_formula_sum            'C28 H23 Cl Cu N6 O4 S'
_chemical_formula_weight         638.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8172(11)
_cell_length_b                   10.6453(6)
_cell_length_c                   22.5966(14)
_cell_angle_alpha                90
_cell_angle_beta                 119.202(3)
_cell_angle_gamma                90
_cell_volume                     3531.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2807
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.66


_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            25402
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6442
_reflns_number_gt                3299
_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0884P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6442
_refine_ls_number_parameters     376
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.078 0.500 501 166 '1 thf/formula unit'
2 0.500 -0.008 0.000 501 167 '1 thf/formula unit'
_platon_squeeze_details          
;
 The Platon SQUEEZE procedure was applied to recover 333 electrons per
 unit cell (total volume 1002 A3); that is ca. 83 electrons
 per formula unit. Lattice solvent thf molecules (40 electrons/thf)
 were present, and the electrons recovered by SQUEEZE have been assigned
 as 2 thf molecules per formula unit. These thf molecules were not
 included in the formula.
 PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;

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 0.1822(4) 0.5369(5) 0.2608(2) 0.0264(12) Uani 1 1 d . . . . .
C11 C 0.2120(4) 0.7984(5) 0.1765(3) 0.0317(13) Uani 1 1 d . . . . .
C12 C 0.3032(4) 0.6696(5) 0.2576(3) 0.0362(14) Uani 1 1 d . . . . .
H12 H 0.3539 0.6303 0.2924 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3037(4) 0.7743(6) 0.2244(3) 0.0451(16) Uani 1 1 d . . . . .
H13 H 0.3543 0.8211 0.2315 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1793(4) 0.8977(5) 0.1231(3) 0.0338(14) Uani 1 1 d . . . . .
C15 C 0.1208(5) 0.8709(6) 0.0573(3) 0.0486(17) Uani 1 1 d . . . . .
H15 H 0.0963 0.7907 0.0450 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0975(5) 0.9631(8) 0.0083(3) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.0578 0.9439 -0.0369 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1318(5) 1.0808(7) 0.0253(4) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.1151 1.1422 -0.0079 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1905(6) 1.1086(7) 0.0909(4) 0.077(3) Uani 1 1 d . . . . .
H18 H 0.2150 1.1890 0.1021 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2151(5) 1.0184(6) 0.1423(4) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.2538 1.0384 0.1876 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3466(4) 0.3045(5) 0.3046(3) 0.0333(13) Uani 1 1 d . . . . .
C22 C 0.2852(4) 0.3967(6) 0.3588(3) 0.0419(15) Uani 1 1 d . . . . .
H22 H 0.2686 0.4192 0.3910 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3436(5) 0.3069(6) 0.3649(3) 0.0537(19) Uani 1 1 d . . . . .
H23 H 0.3762 0.2555 0.4023 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3993(4) 0.2232(5) 0.2847(3) 0.0367(14) Uani 1 1 d . . . . .
C25 C 0.4049(4) 0.2430(5) 0.2266(3) 0.0344(14) Uani 1 1 d . . . . .
H25 H 0.3751 0.3118 0.1993 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4530(5) 0.1643(6) 0.2081(3) 0.0460(16) Uani 1 1 d . . . . .
H26 H 0.4560 0.1799 0.1687 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4976(4) 0.0606(6) 0.2482(3) 0.0539(18) Uani 1 1 d . . . . .
H27 H 0.5306 0.0070 0.2357 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4928(5) 0.0384(7) 0.3047(4) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.5230 -0.0309 0.3313 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4442(5) 0.1160(6) 0.3243(3) 0.0568(19) Uani 1 1 d . . . . .
H29 H 0.4409 0.0983 0.3634 0.068 Uiso 1 1 calc R U . . .
C31 C -0.0196(4) 0.4321(5) 0.1125(3) 0.0304(13) Uani 1 1 d . . . . .
C32 C 0.0909(4) 0.3413(5) 0.2048(3) 0.0404(15) Uani 1 1 d . . . . .
H32 H 0.1279 0.2830 0.2372 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0132(4) 0.3177(5) 0.1464(3) 0.0421(16) Uani 1 1 d . . . . .
H33 H -0.0138 0.2394 0.1315 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0992(4) 0.4511(5) 0.0450(3) 0.0364(14) Uani 1 1 d . . . . .
C35 C -0.0970(4) 0.5345(5) -0.0012(3) 0.0380(14) Uani 1 1 d . . . . .
H35 H -0.0460 0.5850 0.0118 0.046 Uiso 1 1 calc R U . . .
C36 C -0.1687(5) 0.5435(6) -0.0657(3) 0.0563(19) Uani 1 1 d . . . . .
H36 H -0.1665 0.6004 -0.0961 0.068 Uiso 1 1 calc R U . . .
C37 C -0.2457(5) 0.4666(7) -0.0859(4) 0.068(2) Uani 1 1 d . . . . .
H37 H -0.2936 0.4713 -0.1301 0.082 Uiso 1 1 calc R U . . .
C38 C -0.2504(5) 0.3855(7) -0.0412(4) 0.068(2) Uani 1 1 d . . . . .
H38 H -0.3019 0.3360 -0.0543 0.081 Uiso 1 1 calc R U . . .
C39 C -0.1773(4) 0.3777(6) 0.0243(3) 0.0476(16) Uani 1 1 d . . . . .
H39 H -0.1803 0.3225 0.0550 0.057 Uiso 1 1 calc R U . . .
N11 N 0.1587(3) 0.7145(4) 0.1830(2) 0.0276(10) Uani 1 1 d . . . . .
N12 N 0.2160(3) 0.6320(4) 0.23162(19) 0.0248(10) Uani 1 1 d . . . . .
N21 N 0.2917(3) 0.3901(4) 0.2619(2) 0.0350(11) Uani 1 1 d . . . . .
N22 N 0.2547(3) 0.4489(4) 0.2972(2) 0.0299(11) Uani 1 1 d . . . . .
N31 N 0.0365(3) 0.5262(4) 0.1513(2) 0.0314(11) Uani 1 1 d . . . . .
N32 N 0.1042(3) 0.4684(4) 0.2063(2) 0.0281(10) Uani 1 1 d . . . . .
O1 O 0.0709(3) 0.6937(4) 0.2678(2) 0.0614(14) Uani 1 1 d . . . . .
O2 O 0.1232(3) 0.5253(4) 0.3495(2) 0.0452(11) Uani 1 1 d . . . . .
O3 O 0.2265(3) 0.6927(4) 0.3613(2) 0.0540(12) Uani 1 1 d . . . . .
O10 O 0.0231(3) 0.8955(4) 0.1597(2) 0.0500(11) Uani 1 1 d D . . . .
S1 S 0.14723(10) 0.62080(13) 0.31671(7) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl -0.12509(10) 0.70517(14) 0.11907(8) 0.0459(4) Uani 1 1 d . . . . .
Cu1 Cu 0.02403(5) 0.71104(6) 0.15550(3) 0.0299(2) Uani 1 1 d . . . . .
H10B H -0.018(3) 0.926(5) 0.170(3) 0.045 Uiso 1 1 d D U . . .
H10A H 0.065(3) 0.939(5) 0.196(2) 0.045 Uiso 1 1 d D U . . .


_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 N22 1.436(6) . ?
C1 N12 1.465(6) . ?
C1 N32 1.480(6) . ?
C1 S1 1.862(5) . ?
C11 N11 1.323(6) . ?
C11 C13 1.409(8) . ?
C11 C14 1.493(7) . ?
C12 N12 1.347(7) . ?
C12 C13 1.347(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.355(8) . ?
C14 C19 1.395(8) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 N21 1.321(6) . ?
C21 C23 1.386(8) . ?
C21 C24 1.459(8) . ?
C22 C23 1.328(8) . ?
C22 N22 1.345(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 C29 1.419(8) . ?
C25 C26 1.365(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.340(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 N31 1.362(6) . ?
C31 C33 1.401(7) . ?
C31 C34 1.472(7) . ?
C32 C33 1.352(8) . ?
C32 N32 1.369(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.384(8) . ?
C34 C39 1.397(8) . ?
C35 C36 1.369(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.406(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N11 N12 1.368(5) . ?
N11 Cu1 2.036(4) . ?
N21 N22 1.380(6) . ?
N31 N32 1.357(6) . ?
N31 Cu1 1.986(4) . ?
O1 S1 1.445(4) . ?
O1 Cu1 2.267(4) . ?
O2 S1 1.428(4) . ?
O3 S1 1.438(4) . ?
O10 Cu1 1.966(4) . ?
O10 H10B 0.896(19) . ?
O10 H10A 0.903(19) . ?
Cl1 Cu1 2.2262(16) . ?

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
N22 C1 N12 107.6(4) . . ?
N22 C1 N32 108.4(4) . . ?
N12 C1 N32 110.3(4) . . ?
N22 C1 S1 112.6(3) . . ?
N12 C1 S1 107.1(3) . . ?
N32 C1 S1 110.8(3) . . ?
N11 C11 C13 109.7(5) . . ?
N11 C11 C14 124.5(5) . . ?
C13 C11 C14 125.6(5) . . ?
N12 C12 C13 107.7(5) . . ?
N12 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C12 C13 C11 106.1(5) . . ?
C12 C13 H13 127.0 . . ?
C11 C13 H13 127.0 . . ?
C15 C14 C19 120.5(6) . . ?
C15 C14 C11 121.4(5) . . ?
C19 C14 C11 117.9(5) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 117.6(7) . . ?
C14 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
N21 C21 C23 111.0(5) . . ?
N21 C21 C24 119.7(5) . . ?
C23 C21 C24 129.3(5) . . ?
C23 C22 N22 107.1(5) . . ?
C23 C22 H22 126.4 . . ?
N22 C22 H22 126.4 . . ?
C22 C23 C21 106.9(5) . . ?
C22 C23 H23 126.6 . . ?
C21 C23 H23 126.6 . . ?
C25 C24 C29 117.5(5) . . ?
C25 C24 C21 122.5(5) . . ?
C29 C24 C21 119.9(5) . . ?
C26 C25 C24 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 119.7(6) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
N31 C31 C33 108.8(5) . . ?
N31 C31 C34 124.1(5) . . ?
C33 C31 C34 127.1(5) . . ?
C33 C32 N32 106.1(5) . . ?
C33 C32 H32 127.0 . . ?
N32 C32 H32 127.0 . . ?
C32 C33 C31 107.9(5) . . ?
C32 C33 H33 126.0 . . ?
C31 C33 H33 126.0 . . ?
C35 C34 C39 118.2(6) . . ?
C35 C34 C31 121.5(5) . . ?
C39 C34 C31 120.1(5) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.9(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.0(7) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C34 121.5(6) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C11 N11 N12 105.8(4) . . ?
C11 N11 Cu1 133.7(4) . . ?
N12 N11 Cu1 118.5(3) . . ?
C12 N12 N11 110.5(4) . . ?
C12 N12 C1 126.0(4) . . ?
N11 N12 C1 121.9(4) . . ?
C21 N21 N22 103.9(4) . . ?
C22 N22 N21 111.0(4) . . ?
C22 N22 C1 130.7(5) . . ?
N21 N22 C1 117.4(4) . . ?
N32 N31 C31 105.4(4) . . ?
N32 N31 Cu1 117.8(3) . . ?
C31 N31 Cu1 134.7(4) . . ?
N31 N32 C32 111.8(4) . . ?
N31 N32 C1 123.1(4) . . ?
C32 N32 C1 125.1(4) . . ?
S1 O1 Cu1 126.4(2) . . ?
Cu1 O10 H10B 114(4) . . ?
Cu1 O10 H10A 123(4) . . ?
H10B O10 H10A 86(5) . . ?
O2 S1 O3 114.6(3) . . ?
O2 S1 O1 114.1(3) . . ?
O3 S1 O1 115.1(3) . . ?
O2 S1 C1 105.9(2) . . ?
O3 S1 C1 103.8(2) . . ?
O1 S1 C1 101.3(2) . . ?
O10 Cu1 N31 174.41(19) . . ?
O10 Cu1 N11 90.06(19) . . ?
N31 Cu1 N11 84.55(18) . . ?
O10 Cu1 Cl1 90.68(15) . . ?
N31 Cu1 Cl1 94.62(14) . . ?
N11 Cu1 Cl1 176.60(12) . . ?
O10 Cu1 O1 91.91(18) . . ?
N31 Cu1 O1 89.21(16) . . ?
N11 Cu1 O1 86.10(17) . . ?
Cl1 Cu1 O1 97.20(13) . . ?

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
O10 H10B O2 0.896(19) 1.91(3) 2.739(6) 152(5) 2
C22 H22 O2 0.93 2.43 2.964(8) 116.6 .
O10 H10B O2 0.896(19) 1.91(3) 2.739(6) 152(5) 2

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 988721'
