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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_cd1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Cd N3 O7 S'
_chemical_formula_weight         788.13

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'
Cd Cd -0.8075 1.2024 '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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3880(17)
_cell_length_b                   15.153(4)
_cell_length_c                   15.551(3)
_cell_angle_alpha                91.805(14)
_cell_angle_beta                 95.361(14)
_cell_angle_gamma                90.380(15)
_cell_volume                     1732.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7658
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.05

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23581
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6741
_reflns_number_gt                4124
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6741
_refine_ls_number_parameters     424
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2606
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.021
_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
Cd1 Cd 0.67089(8) 0.85319(4) 0.60839(3) 0.0362(3) Uani 1 1 d U . .
S1 S 0.5337(3) 1.28330(16) 0.98149(14) 0.0409(5) Uani 1 1 d U . .
O1 O 0.6661(8) 1.0097(4) 0.6447(3) 0.0464(14) Uani 1 1 d U . .
O2 O 0.5814(8) 0.9119(4) 0.7361(4) 0.0496(16) Uani 1 1 d U . .
O3 O 1.2305(8) 1.2718(5) 1.2860(4) 0.0553(18) Uani 1 1 d U . .
O4 O 1.0554(8) 1.1747(4) 1.3359(3) 0.0457(16) Uani 1 1 d U . .
O5 O 0.3550(8) 1.2722(5) 1.0094(4) 0.0506(16) Uani 1 1 d U . .
O6 O 0.5814(9) 1.3651(4) 0.9435(4) 0.0497(16) Uani 1 1 d U . .
N1 N 0.4296(9) 0.7699(5) 0.5613(4) 0.0352(15) Uani 1 1 d U . .
N2 N 0.7305(8) 0.8903(5) 0.4729(4) 0.0362(15) Uani 1 1 d U . .
C1 C 0.3789(10) 0.7014(5) 0.6056(5) 0.0336(18) Uani 1 1 d U . .
H1 H 0.4568 0.6839 0.6540 0.040 Uiso 1 1 calc R . .
C2 C 0.2245(11) 0.6561(6) 0.5853(5) 0.039(2) Uani 1 1 d U . .
H2 H 0.1918 0.6097 0.6207 0.046 Uiso 1 1 calc R . .
C3 C 0.1117(10) 0.6769(6) 0.5124(5) 0.0390(19) Uani 1 1 d U . .
C4 C 0.1679(10) 0.7448(6) 0.4628(5) 0.040(2) Uani 1 1 d U . .
H4 H 0.0995 0.7589 0.4103 0.048 Uiso 1 1 calc R . .
C5 C 0.3225(10) 0.7911(6) 0.4906(5) 0.040(2) Uani 1 1 d U . .
H5 H 0.3556 0.8402 0.4588 0.048 Uiso 1 1 calc R . .
C6 C -0.0607(11) 0.6328(6) 0.4863(6) 0.044(2) Uani 1 1 d U . .
H6 H -0.1077 0.6351 0.4275 0.052 Uiso 1 1 calc R . .
C7 C -0.1577(12) 0.5889(6) 0.5404(6) 0.046(2) Uani 1 1 d U . .
H7 H -0.1082 0.5866 0.5989 0.055 Uiso 1 1 calc R . .
C8 C -0.3350(12) 0.5437(6) 0.5173(6) 0.046(2) Uani 1 1 d U . .
C9 C -0.4352(11) 0.5563(6) 0.4410(6) 0.045(2) Uani 1 1 d U . .
H9 H -0.3930 0.5948 0.4000 0.054 Uiso 1 1 calc R . .
C10 C -0.4015(11) 0.4875(7) 0.5761(6) 0.051(2) Uani 1 1 d U . .
H10 H -0.3318 0.4791 0.6296 0.061 Uiso 1 1 calc R . .
C11 C 0.7310(11) 0.8322(7) 0.4056(5) 0.043(2) Uani 1 1 d U . .
H11 H 0.6925 0.7731 0.4122 0.051 Uiso 1 1 calc R . .
C12 C 0.7875(11) 0.8571(7) 0.3253(5) 0.047(2) Uani 1 1 d U . .
H12 H 0.7858 0.8155 0.2782 0.056 Uiso 1 1 calc R . .
C13 C 0.8448(11) 0.9427(7) 0.3164(6) 0.046(2) Uani 1 1 d U . .
C14 C 0.8429(11) 1.0016(7) 0.3850(6) 0.048(2) Uani 1 1 d U . .
H14 H 0.8802 1.0612 0.3799 0.058 Uiso 1 1 calc R . .
C15 C 0.7861(11) 0.9731(6) 0.4615(5) 0.042(2) Uani 1 1 d U . .
H15 H 0.7864 1.0144 0.5088 0.050 Uiso 1 1 calc R . .
C16 C 0.9010(12) 0.9783(7) 0.2351(6) 0.050(2) Uani 1 1 d U . .
H16 H 0.9399 1.0382 0.2379 0.060 Uiso 1 1 calc R . .
C17 C 0.9034(11) 0.9390(7) 0.1633(6) 0.050(2) Uani 1 1 d U . .
H17 H 0.8655 0.8789 0.1617 0.060 Uiso 1 1 calc R . .
C18 C 0.9557(10) 0.9713(6) 0.0806(5) 0.0360(18) Uani 1 1 d U . .
C19 C 0.9288(12) 0.9166(6) 0.0077(5) 0.042(2) Uani 1 1 d U . .
H19 H 0.8818 0.8586 0.0123 0.051 Uiso 1 1 calc R . .
C20 C 1.0304(12) 1.0548(6) 0.0715(5) 0.043(2) Uani 1 1 d U . .
H20 H 1.0538 1.0928 0.1211 0.051 Uiso 1 1 calc R . .
C21 C 0.6190(10) 0.9908(6) 0.7173(5) 0.0357(16) Uani 1 1 d U . .
C22 C 0.6062(10) 1.0644(6) 0.7846(5) 0.0368(17) Uani 1 1 d U . .
C23 C 0.6405(12) 1.1489(6) 0.7655(5) 0.044(2) Uani 1 1 d U . .
H23 H 0.6780 1.1622 0.7106 0.053 Uiso 1 1 calc R . .
C24 C 0.6210(13) 1.2160(6) 0.8259(6) 0.047(2) Uani 1 1 d U . .
H24 H 0.6411 1.2756 0.8118 0.056 Uiso 1 1 calc R . .
C25 C 0.5723(10) 1.1967(6) 0.9067(5) 0.0367(17) Uani 1 1 d U . .
C26 C 0.5428(12) 1.1085(6) 0.9264(5) 0.042(2) Uani 1 1 d U . .
H26 H 0.5111 1.0943 0.9822 0.051 Uiso 1 1 calc R . .
C27 C 0.5591(11) 1.0442(6) 0.8668(5) 0.040(2) Uani 1 1 d U . .
H27 H 0.5386 0.9845 0.8803 0.048 Uiso 1 1 calc R . .
C28 C 1.0901(11) 1.2331(6) 1.2845(5) 0.0365(18) Uani 1 1 d U . .
C29 C 0.9454(10) 1.2466(6) 1.2093(5) 0.0341(18) Uani 1 1 d U . .
C30 C 0.7714(11) 1.2134(5) 1.2097(5) 0.0376(19) Uani 1 1 d U . .
H30 H 0.7404 1.1816 1.2580 0.045 Uiso 1 1 calc R . .
C31 C 0.6423(11) 1.2251(6) 1.1423(5) 0.039(2) Uani 1 1 d U . .
H31 H 0.5205 1.2057 1.1450 0.047 Uiso 1 1 calc R . .
C32 C 0.6944(11) 1.2662(6) 1.0694(5) 0.0378(19) Uani 1 1 d U . .
C33 C 0.8695(11) 1.2987(6) 1.0655(5) 0.040(2) Uani 1 1 d U . .
H33 H 0.9024 1.3267 1.0154 0.048 Uiso 1 1 calc R . .
C34 C 0.9944(11) 1.2891(6) 1.1362(5) 0.0364(19) Uani 1 1 d U . .
H34 H 1.1145 1.3116 1.1353 0.044 Uiso 1 1 calc R . .
O1S O 1.2559(14) 1.3583(7) 0.7249(6) 0.120(4) Uiso 1 1 d DU . .
N1S N 1.2317(16) 1.4603(7) 0.8343(7) 0.195(8) Uiso 1 1 d DU . .
C1S C 1.3942(16) 1.5095(8) 0.8075(8) 0.102(5) Uiso 1 1 d DU . .
H1S1 H 1.4562 1.4724 0.7669 0.152 Uiso 1 1 calc R . .
H1S2 H 1.4781 1.5241 0.8587 0.152 Uiso 1 1 calc R . .
H1S3 H 1.3539 1.5640 0.7797 0.152 Uiso 1 1 calc R . .
C2S C 1.1729(17) 1.4753(9) 0.9246(7) 0.104(5) Uiso 1 1 d DU . .
H2S1 H 1.0410 1.4836 0.9210 0.156 Uiso 1 1 calc R . .
H2S2 H 1.2342 1.5281 0.9516 0.156 Uiso 1 1 calc R . .
H2S3 H 1.2056 1.4240 0.9594 0.156 Uiso 1 1 calc R . .
C3S C 1.1679(19) 1.3764(8) 0.7841(8) 0.234(13) Uiso 1 1 d DU . .
C4S C 1.0219(19) 1.3219(9) 0.8235(9) 0.126(6) Uiso 1 1 d DU . .
H4S1 H 0.9569 1.2841 0.7782 0.189 Uiso 1 1 calc R . .
H4S2 H 0.9358 1.3618 0.8487 0.189 Uiso 1 1 calc R . .
H4S3 H 1.0800 1.2850 0.8686 0.189 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
Cd1 O4 2.174(6) 2_777 ?
Cd1 N1 2.230(6) . ?
Cd1 N2 2.279(6) . ?
Cd1 O2 2.305(6) . ?
Cd1 O1 2.421(7) . ?
Cd1 O3 2.608(6) 2_777 ?
Cd1 C28 2.687(8) 2_777 ?
Cd1 C21 2.696(9) . ?
S1 O5 1.439(6) . ?
S1 O6 1.445(6) . ?
S1 C32 1.752(8) . ?
S1 C25 1.768(9) . ?
O1 C21 1.253(9) . ?
O2 C21 1.274(11) . ?
O3 C28 1.186(10) . ?
O3 Cd1 2.608(6) 2_777 ?
O4 C28 1.252(10) . ?
O4 Cd1 2.174(6) 2_777 ?
N1 C1 1.334(10) . ?
N1 C5 1.342(10) . ?
N2 C15 1.340(11) . ?
N2 C11 1.346(11) . ?
C1 C2 1.334(10) . ?
C2 C3 1.389(12) . ?
C3 C4 1.390(12) . ?
C3 C6 1.452(11) . ?
C4 C5 1.365(11) . ?
C6 C7 1.344(12) . ?
C7 C8 1.482(12) . ?
C8 C9 1.358(12) . ?
C8 C10 1.390(12) . ?
C9 C10 1.372(11) 2_466 ?
C10 C9 1.372(11) 2_466 ?
C11 C12 1.415(12) . ?
C12 C13 1.376(14) . ?
C13 C14 1.370(14) . ?
C13 C16 1.484(11) . ?
C14 C15 1.380(11) . ?
C16 C17 1.250(13) . ?
C17 C18 1.474(11) . ?
C18 C19 1.382(12) . ?
C18 C20 1.392(12) . ?
C19 C20 1.378(11) 2_775 ?
C20 C19 1.378(11) 2_775 ?
C21 C22 1.516(12) . ?
C22 C23 1.352(12) . ?
C22 C27 1.397(11) . ?
C23 C24 1.379(13) . ?
C24 C25 1.378(11) . ?
C25 C26 1.401(12) . ?
C26 C27 1.338(12) . ?
C28 C29 1.528(11) . ?
C28 Cd1 2.687(8) 2_777 ?
C29 C30 1.378(11) . ?
C29 C34 1.400(11) . ?
C30 C31 1.366(11) . ?
C31 C32 1.394(11) . ?
C32 C33 1.388(11) . ?
C33 C34 1.380(11) . ?
O1S C3S 1.201(5) . ?
N1S C1S 1.507(5) . ?
N1S C2S 1.519(5) . ?
N1S C3S 1.519(5) . ?
C3S C4S 1.538(5) . ?

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
O4 Cd1 N1 134.3(3) 2_777 . ?
O4 Cd1 N2 100.0(2) 2_777 . ?
N1 Cd1 N2 93.8(2) . . ?
O4 Cd1 O2 93.7(2) 2_777 . ?
N1 Cd1 O2 101.3(2) . . ?
N2 Cd1 O2 142.4(3) . . ?
O4 Cd1 O1 98.5(2) 2_777 . ?
N1 Cd1 O1 125.6(2) . . ?
N2 Cd1 O1 87.5(2) . . ?
O2 Cd1 O1 55.7(2) . . ?
O4 Cd1 O3 52.8(2) 2_777 2_777 ?
N1 Cd1 O3 87.8(2) . 2_777 ?
N2 Cd1 O3 136.0(2) . 2_777 ?
O2 Cd1 O3 79.3(2) . 2_777 ?
O1 Cd1 O3 126.1(2) . 2_777 ?
O4 Cd1 C28 27.3(2) 2_777 2_777 ?
N1 Cd1 C28 112.4(2) . 2_777 ?
N2 Cd1 C28 122.7(2) . 2_777 ?
O2 Cd1 C28 82.8(2) . 2_777 ?
O1 Cd1 C28 112.0(2) . 2_777 ?
O3 Cd1 C28 25.8(2) 2_777 2_777 ?
O4 Cd1 C21 95.3(2) 2_777 . ?
N1 Cd1 C21 117.7(2) . . ?
N2 Cd1 C21 115.1(3) . . ?
O2 Cd1 C21 28.1(2) . . ?
O1 Cd1 C21 27.7(2) . . ?
O3 Cd1 C21 102.5(2) 2_777 . ?
C28 Cd1 C21 96.9(2) 2_777 . ?
O5 S1 O6 119.6(4) . . ?
O5 S1 C32 108.5(4) . . ?
O6 S1 C32 107.4(4) . . ?
O5 S1 C25 108.7(4) . . ?
O6 S1 C25 107.4(4) . . ?
C32 S1 C25 104.2(4) . . ?
C21 O1 Cd1 88.5(5) . . ?
C21 O2 Cd1 93.3(5) . . ?
C28 O3 Cd1 80.8(5) . 2_777 ?
C28 O4 Cd1 99.8(5) . 2_777 ?
C1 N1 C5 117.6(7) . . ?
C1 N1 Cd1 121.4(5) . . ?
C5 N1 Cd1 120.8(5) . . ?
C15 N2 C11 117.7(7) . . ?
C15 N2 Cd1 117.9(6) . . ?
C11 N2 Cd1 124.1(6) . . ?
N1 C1 C2 123.4(8) . . ?
C1 C2 C3 119.9(8) . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 C6 123.8(8) . . ?
C4 C3 C6 118.8(8) . . ?
C5 C4 C3 119.1(8) . . ?
N1 C5 C4 122.5(8) . . ?
C7 C6 C3 124.0(8) . . ?
C6 C7 C8 126.0(8) . . ?
C9 C8 C10 119.0(8) . . ?
C9 C8 C7 122.2(8) . . ?
C10 C8 C7 118.8(8) . . ?
C8 C9 C10 119.0(8) . 2_466 ?
C9 C10 C8 122.0(9) 2_466 . ?
N2 C11 C12 121.6(9) . . ?
C13 C12 C11 118.9(9) . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 C16 116.3(9) . . ?
C12 C13 C16 124.4(9) . . ?
C13 C14 C15 119.0(9) . . ?
N2 C15 C14 123.6(9) . . ?
C17 C16 C13 128.0(10) . . ?
C16 C17 C18 130.2(10) . . ?
C19 C18 C20 117.8(7) . . ?
C19 C18 C17 118.7(8) . . ?
C20 C18 C17 123.5(8) . . ?
C20 C19 C18 120.6(8) 2_775 . ?
C19 C20 C18 121.5(8) 2_775 . ?
O1 C21 O2 122.2(8) . . ?
O1 C21 C22 118.7(8) . . ?
O2 C21 C22 119.1(7) . . ?
O1 C21 Cd1 63.9(5) . . ?
O2 C21 Cd1 58.6(4) . . ?
C22 C21 Cd1 174.0(6) . . ?
C23 C22 C27 120.2(8) . . ?
C23 C22 C21 120.3(7) . . ?
C27 C22 C21 119.5(8) . . ?
C22 C23 C24 120.0(8) . . ?
C25 C24 C23 120.1(9) . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 S1 119.9(7) . . ?
C26 C25 S1 120.8(6) . . ?
C27 C26 C25 120.1(8) . . ?
C26 C27 C22 120.3(8) . . ?
O3 C28 O4 124.9(8) . . ?
O3 C28 C29 118.9(7) . . ?
O4 C28 C29 115.8(7) . . ?
O3 C28 Cd1 73.4(5) . 2_777 ?
O4 C28 Cd1 52.9(4) . 2_777 ?
C29 C28 Cd1 158.3(6) . 2_777 ?
C30 C29 C34 119.3(7) . . ?
C30 C29 C28 121.6(7) . . ?
C34 C29 C28 118.9(7) . . ?
C31 C30 C29 121.6(7) . . ?
C30 C31 C32 118.1(7) . . ?
C33 C32 C31 122.0(7) . . ?
C33 C32 S1 118.0(6) . . ?
C31 C32 S1 119.9(6) . . ?
C34 C33 C32 118.3(7) . . ?
C33 C34 C29 120.5(7) . . ?
C1S N1S C2S 119.9(4) . . ?
C1S N1S C3S 118.9(4) . . ?
C2S N1S C3S 118.2(4) . . ?
O1S C3S N1S 113.5(7) . . ?
O1S C3S C4S 129.9(8) . . ?
N1S C3S C4S 116.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.412
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.195
_database_code_depnum_ccdc_archive 'CCDC 952014'
#######################################################################
#
#                 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_sqcd2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Cd N2 O6 S'
_chemical_formula_weight         701.01

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'
Cd Cd -0.8075 1.2024 '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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4493(18)
_cell_length_b                   15.362(4)
_cell_length_c                   15.558(4)
_cell_angle_alpha                85.950(19)
_cell_angle_beta                 87.333(18)
_cell_angle_gamma                82.947(18)
_cell_volume                     1761.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2075
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      20.07

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19383
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_av_sigmaI/netI    0.2938
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6694
_reflns_number_gt                2804
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 

 The pyridyl and ethylene groups of the bpeb ligand were disordered. Two
 independent models were included. Constraints were imposed to kee ideal
 geometry of the phenyl rings and ethylene groups. Only isotropic thermal
 parameters were refined for these disordered groups.The occupancies were
 refined to 0.448(0.012)
;

_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)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6694
_refine_ls_number_parameters     366
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.15124(9) 0.63913(4) 0.86678(4) 0.0546(3) Uani 1 1 d . . .
S1 S 0.0962(4) 0.20853(18) 0.53733(16) 0.0597(7) Uani 1 1 d . . .
O1 O 0.1688(8) 0.4813(4) 0.8530(4) 0.0632(18) Uani 1 1 d . A .
O2 O 0.0539(9) 0.5767(5) 0.7515(4) 0.073(2) Uani 1 1 d . A .
O3 O 0.7880(10) 0.2406(6) 0.2498(5) 0.086(2) Uani 1 1 d . . .
O4 O 0.5786(9) 0.3317(5) 0.1861(4) 0.077(2) Uani 1 1 d . . .
O5 O -0.0820(9) 0.2192(5) 0.5041(4) 0.074(2) Uani 1 1 d . . .
O6 O 0.1614(10) 0.1264(5) 0.5841(4) 0.081(2) Uani 1 1 d . . .
N1 N 0.243(3) 0.6088(10) 1.0066(6) 0.047(17) Uiso 0.448(14) 1 d PG A 1
C1 C 0.277(3) 0.6682(8) 1.0655(8) 0.068(7) Uiso 0.448(14) 1 d PG A 1
H1 H 0.2593 0.7295 1.0502 0.082 Uiso 0.448(14) 1 calc PR A 1
C2 C 0.336(2) 0.6379(6) 1.1468(6) 0.076(7) Uiso 0.448(14) 1 d PGD A 1
H2 H 0.3592 0.6785 1.1871 0.091 Uiso 0.448(14) 1 calc PR A 1
C3 C 0.3617(18) 0.5481(6) 1.1692(4) 0.034(5) Uiso 0.448(14) 1 d PGD A 1
C4 C 0.328(2) 0.4887(7) 1.1103(6) 0.045(5) Uiso 0.448(14) 1 d PGD A 1
H4 H 0.3454 0.4274 1.1256 0.054 Uiso 0.448(14) 1 calc PR A 1
C5 C 0.269(2) 0.5191(9) 1.0290(6) 0.064(7) Uiso 0.448(14) 1 d PG A 1
H5 H 0.2454 0.4785 0.9887 0.076 Uiso 0.448(14) 1 calc PR A 1
C6 C 0.429(2) 0.5149(8) 1.2545(4) 0.031(5) Uiso 0.448(14) 1 d PD A 1
H6A H 0.4604 0.4529 1.2588 0.038 Uiso 0.448(14) 1 calc PR A 1
C7 C 0.454(3) 0.5490(7) 1.3211(4) 0.075(10) Uiso 0.448(14) 1 d PD A 1
H7 H 0.4681 0.6095 1.3103 0.090 Uiso 0.448(14) 1 calc PR A 1
N1A N 0.241(2) 0.6164(8) 1.0061(5) 0.058(16) Uiso 0.552(14) 1 d PG A 2
C1A C 0.238(2) 0.6919(7) 1.0507(6) 0.072(6) Uiso 0.552(14) 1 d PG A 2
H1AA H 0.2049 0.7480 1.0224 0.087 Uiso 0.552(14) 1 calc PR A 2
C2A C 0.2842(19) 0.6853(5) 1.1367(5) 0.068(6) Uiso 0.552(14) 1 d PGD A 2
H2AA H 0.2822 0.7369 1.1671 0.081 Uiso 0.552(14) 1 calc PR A 2
C3A C 0.3330(16) 0.6032(5) 1.1781(4) 0.048(4) Uiso 0.552(14) 1 d PGD A 2
C4A C 0.3360(16) 0.5277(5) 1.1335(5) 0.048(4) Uiso 0.552(14) 1 d PGD A 2
H4AA H 0.3694 0.4716 1.1619 0.058 Uiso 0.552(14) 1 calc PR A 2
C5A C 0.290(2) 0.5343(7) 1.0476(6) 0.050(5) Uiso 0.552(14) 1 d PG A 2
H5AA H 0.2920 0.4827 1.0171 0.060 Uiso 0.552(14) 1 calc PR A 2
C6A C 0.384(2) 0.5971(7) 1.2693(5) 0.054(5) Uiso 0.552(14) 1 d PD A 2
H6AA H 0.4066 0.6518 1.2889 0.064 Uiso 0.552(14) 1 calc PR A 2
C7A C 0.403(3) 0.5364(7) 1.3249(4) 0.078(8) Uiso 0.552(14) 1 d PD A 2
H7AA H 0.3653 0.4845 1.3057 0.093 Uiso 0.552(14) 1 calc PR A 2
C8 C 0.4678(12) 0.5219(7) 1.4116(4) 0.061(3) Uani 1 1 d D . .
C9 C 0.4164(13) 0.5818(7) 1.4751(5) 0.071(3) Uani 1 1 d D . .
H9 H 0.3593 0.6387 1.4581 0.085 Uiso 1 1 calc R . .
C10 C 0.5543(14) 0.4392(6) 1.4403(6) 0.077(3) Uani 1 1 d D . .
H10 H 0.5931 0.3971 1.3994 0.092 Uiso 1 1 calc R . .
N2 N -0.0947(10) 0.7288(5) 0.9104(5) 0.057(2) Uani 1 1 d . A .
C11 C -0.1438(12) 0.8053(6) 0.8641(6) 0.051(2) Uani 1 1 d . . .
H11 H -0.0855 0.8155 0.8094 0.061 Uiso 1 1 calc R A .
C12 C -0.2781(11) 0.8707(6) 0.8937(6) 0.051(3) Uani 1 1 d . A .
H12 H -0.3134 0.9227 0.8589 0.061 Uiso 1 1 calc R . .
C13 C -0.3579(12) 0.8563(7) 0.9765(6) 0.051(2) Uani 1 1 d . . .
C14 C -0.3104(13) 0.7777(6) 1.0216(7) 0.057(3) Uani 1 1 d . A .
H14 H -0.3660 0.7653 1.0766 0.069 Uiso 1 1 calc R . .
C15 C -0.1818(14) 0.7169(6) 0.9868(6) 0.057(3) Uani 1 1 d . . .
H15 H -0.1526 0.6626 1.0192 0.068 Uiso 1 1 calc R A .
C16 C -0.4816(12) 0.9278(6) 1.0154(6) 0.055(3) Uani 1 1 d . . .
H16 H -0.5474 0.9035 1.0674 0.065 Uiso 1 1 calc R . .
C17 C -0.6121(12) 0.9889(6) 0.9607(6) 0.058(3) Uani 1 1 d . . .
H17 H -0.5846 0.9783 0.8985 0.070 Uiso 1 1 calc R A .
C18 C -0.8144(13) 0.9916(7) 0.9791(7) 0.056(3) Uani 1 1 d . A .
C19 C -0.9289(14) 1.0448(7) 0.9297(7) 0.074(3) Uani 1 1 d . . .
H19 H -0.8829 1.0775 0.8813 0.089 Uiso 1 1 calc R A .
C20 C -0.8839(14) 0.9471(7) 1.0516(7) 0.061(3) Uani 1 1 d . . .
H20 H -0.8041 0.9108 1.0888 0.074 Uiso 1 1 calc R A .
C21 C 0.1127(12) 0.4990(7) 0.7770(6) 0.057(3) Uani 1 1 d . A .
C22 C 0.1097(11) 0.4267(6) 0.7186(5) 0.048(2) Uani 1 1 d . . .
C23 C 0.1767(12) 0.3426(6) 0.7435(5) 0.056(3) Uani 1 1 d . A .
H23 H 0.2250 0.3307 0.7992 0.067 Uiso 1 1 calc R . .
C24 C 0.1766(12) 0.2729(7) 0.6894(6) 0.064(3) Uani 1 1 d . . .
H24 H 0.2212 0.2143 0.7078 0.077 Uiso 1 1 calc R A .
C25 C 0.1087(12) 0.2935(6) 0.6083(5) 0.046(2) Uani 1 1 d . A .
C26 C 0.0418(13) 0.3797(7) 0.5834(6) 0.064(3) Uani 1 1 d . . .
H26 H -0.0026 0.3932 0.5271 0.077 Uiso 1 1 calc R A .
C27 C 0.0391(13) 0.4451(6) 0.6387(5) 0.061(3) Uani 1 1 d . A .
H27 H -0.0117 0.5032 0.6218 0.073 Uiso 1 1 calc R . .
C28 C 0.6326(16) 0.2751(7) 0.2463(7) 0.060(3) Uani 1 1 d . . .
C29 C 0.4964(13) 0.2555(6) 0.3165(6) 0.051(2) Uani 1 1 d . . .
C30 C 0.5558(13) 0.2108(6) 0.3913(6) 0.057(3) Uani 1 1 d . . .
H30 H 0.6797 0.1880 0.3957 0.068 Uiso 1 1 calc R . .
C31 C 0.4348(14) 0.1986(6) 0.4607(6) 0.057(3) Uani 1 1 d . . .
H31 H 0.4755 0.1709 0.5140 0.068 Uiso 1 1 calc R . .
C32 C 0.2505(13) 0.2285(6) 0.4497(6) 0.057(3) Uani 1 1 d . . .
C33 C 0.1917(13) 0.2738(6) 0.3736(6) 0.054(3) Uani 1 1 d . . .
H33 H 0.0680 0.2964 0.3679 0.065 Uiso 1 1 calc R . .
C34 C 0.3137(13) 0.2850(6) 0.3082(6) 0.050(2) Uani 1 1 d . . .
H34 H 0.2738 0.3137 0.2552 0.060 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
Cd1 O4 2.223(7) 2_666 ?
Cd1 N2 2.260(8) . ?
Cd1 O2 2.280(6) . ?
Cd1 N1A 2.290(5) . ?
Cd1 N1 2.309(6) . ?
Cd1 O1 2.436(6) . ?
Cd1 O3 2.562(8) 2_666 ?
Cd1 C21 2.698(10) . ?
Cd1 C28 2.712(12) 2_666 ?
S1 O5 1.433(6) . ?
S1 O6 1.452(7) . ?
S1 C32 1.776(10) . ?
S1 C25 1.782(8) . ?
O1 C21 1.272(9) . ?
O2 C21 1.263(11) . ?
O3 C28 1.215(11) . ?
O3 Cd1 2.562(8) 2_666 ?
O4 C28 1.277(11) . ?
O4 Cd1 2.223(7) 2_666 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.476(4) . ?
C4 C5 1.3900 . ?
C6 C7 1.225(8) . ?
C7 C8 1.445(6) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C6A 1.479(4) . ?
C4A C5A 1.3900 . ?
C6A C7A 1.226(8) . ?
C7A C8 1.447(6) . ?
C8 C9 1.404(11) . ?
C8 C10 1.405(10) . ?
C9 C10 1.355(11) 2_668 ?
C10 C9 1.355(11) 2_668 ?
N2 C15 1.339(11) . ?
N2 C11 1.355(11) . ?
C11 C12 1.413(12) . ?
C12 C13 1.407(12) . ?
C13 C14 1.369(12) . ?
C13 C16 1.488(13) . ?
C14 C15 1.374(13) . ?
C16 C17 1.514(12) . ?
C16 C17 1.605(12) 2_477 ?
C17 C18 1.517(13) . ?
C17 C16 1.605(12) 2_477 ?
C18 C19 1.337(12) . ?
C18 C20 1.390(13) . ?
C19 C20 1.403(13) 2_377 ?
C20 C19 1.403(13) 2_377 ?
C21 C22 1.488(13) . ?
C22 C23 1.362(12) . ?
C22 C27 1.369(10) . ?
C23 C24 1.408(12) . ?
C24 C25 1.382(11) . ?
C25 C26 1.391(12) . ?
C26 C27 1.367(12) . ?
C28 C29 1.496(14) . ?
C28 Cd1 2.712(12) 2_666 ?
C29 C30 1.372(12) . ?
C29 C34 1.389(12) . ?
C30 C31 1.391(13) . ?
C31 C32 1.408(12) . ?
C32 C33 1.391(12) . ?
C33 C34 1.349(12) . ?

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
O4 Cd1 N2 131.3(3) 2_666 . ?
O4 Cd1 O2 99.4(2) 2_666 . ?
N2 Cd1 O2 103.5(2) . . ?
O4 Cd1 N1A 94.2(5) 2_666 . ?
N2 Cd1 N1A 90.2(4) . . ?
O2 Cd1 N1A 145.9(4) . . ?
O4 Cd1 N1 94.8(6) 2_666 . ?
N2 Cd1 N1 91.9(5) . . ?
O2 Cd1 N1 143.1(4) . . ?
N1A Cd1 N1 2.8(6) . . ?
O4 Cd1 O1 102.0(2) 2_666 . ?
N2 Cd1 O1 126.4(3) . . ?
O2 Cd1 O1 55.7(2) . . ?
N1A Cd1 O1 91.0(3) . . ?
N1 Cd1 O1 88.2(4) . . ?
O4 Cd1 O3 53.9(3) 2_666 2_666 ?
N2 Cd1 O3 87.8(3) . 2_666 ?
O2 Cd1 O3 81.6(2) . 2_666 ?
N1A Cd1 O3 130.7(4) . 2_666 ?
N1 Cd1 O3 133.0(5) . 2_666 ?
O1 Cd1 O3 128.3(2) . 2_666 ?
O4 Cd1 C21 99.4(3) 2_666 . ?
N2 Cd1 C21 120.3(3) . . ?
O2 Cd1 C21 27.8(2) . . ?
N1A Cd1 C21 119.1(4) . . ?
N1 Cd1 C21 116.2(4) . . ?
O1 Cd1 C21 28.1(2) . . ?
O3 Cd1 C21 104.0(3) 2_666 . ?
O4 Cd1 C28 27.8(3) 2_666 2_666 ?
N2 Cd1 C28 111.6(3) . 2_666 ?
O2 Cd1 C28 87.3(3) . 2_666 ?
N1A Cd1 C28 116.8(5) . 2_666 ?
N1 Cd1 C28 118.1(6) . 2_666 ?
O1 Cd1 C28 115.2(3) . 2_666 ?
O3 Cd1 C28 26.4(2) 2_666 2_666 ?
C21 Cd1 C28 99.9(3) . 2_666 ?
O5 S1 O6 119.2(4) . . ?
O5 S1 C32 107.6(4) . . ?
O6 S1 C32 108.9(4) . . ?
O5 S1 C25 108.1(4) . . ?
O6 S1 C25 106.6(4) . . ?
C32 S1 C25 105.7(4) . . ?
C21 O1 Cd1 87.5(6) . . ?
C21 O2 Cd1 94.8(5) . . ?
C28 O3 Cd1 83.7(7) . 2_666 ?
C28 O4 Cd1 97.9(7) . 2_666 ?
C1 N1 C5 120.0 . . ?
C1 N1 Cd1 127.8(6) . . ?
C5 N1 Cd1 112.2(6) . . ?
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 119.4(2) . . ?
C2 C3 C6 120.6(2) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 134.6(8) . . ?
C6 C7 C8 137.1(11) . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Cd1 115.3(5) . . ?
C5A N1A Cd1 124.7(5) . . ?
C2A C1A N1A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C6A 119.5(2) . . ?
C4A C3A C6A 120.5(2) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C7A C6A C3A 133.6(8) . . ?
C6A C7A C8 137.7(11) . . ?
C9 C8 C10 116.5(6) . . ?
C9 C8 C7 120.9(7) . . ?
C10 C8 C7 122.0(7) . . ?
C9 C8 C7A 122.0(8) . . ?
C10 C8 C7A 120.2(7) . . ?
C7 C8 C7A 17.7(12) . . ?
C10 C9 C8 122.0(9) 2_668 . ?
C9 C10 C8 121.4(8) 2_668 . ?
C15 N2 C11 116.5(8) . . ?
C15 N2 Cd1 123.3(6) . . ?
C11 N2 Cd1 119.6(7) . . ?
N2 C11 C12 122.8(9) . . ?
C13 C12 C11 118.0(9) . . ?
C14 C13 C12 118.5(9) . . ?
C14 C13 C16 121.3(9) . . ?
C12 C13 C16 120.1(9) . . ?
C13 C14 C15 119.5(9) . . ?
N2 C15 C14 124.6(9) . . ?
C13 C16 C17 120.9(8) . . ?
C13 C16 C17 115.4(8) . 2_477 ?
C17 C16 C17 89.1(7) . 2_477 ?
C16 C17 C18 119.9(8) . . ?
C16 C17 C16 90.9(7) . 2_477 ?
C18 C17 C16 117.3(8) . 2_477 ?
C19 C18 C20 118.5(10) . . ?
C19 C18 C17 119.6(11) . . ?
C20 C18 C17 121.5(9) . . ?
C18 C19 C20 120.9(11) . 2_377 ?
C18 C20 C19 120.5(10) . 2_377 ?
O2 C21 O1 120.9(9) . . ?
O2 C21 C22 119.5(8) . . ?
O1 C21 C22 119.5(9) . . ?
O2 C21 Cd1 57.4(5) . . ?
O1 C21 Cd1 64.4(5) . . ?
C22 C21 Cd1 172.0(7) . . ?
C23 C22 C27 119.8(9) . . ?
C23 C22 C21 120.8(8) . . ?
C27 C22 C21 119.4(9) . . ?
C22 C23 C24 122.0(8) . . ?
C25 C24 C23 117.1(9) . . ?
C24 C25 C26 120.3(8) . . ?
C24 C25 S1 119.9(7) . . ?
C26 C25 S1 119.7(6) . . ?
C27 C26 C25 120.8(8) . . ?
C26 C27 C22 119.9(9) . . ?
O3 C28 O4 122.9(11) . . ?
O3 C28 C29 120.3(10) . . ?
O4 C28 C29 116.7(10) . . ?
O3 C28 Cd1 69.9(7) . 2_666 ?
O4 C28 Cd1 54.3(5) . 2_666 ?
C29 C28 Cd1 162.6(7) . 2_666 ?
C30 C29 C34 120.1(9) . . ?
C30 C29 C28 118.8(9) . . ?
C34 C29 C28 121.0(9) . . ?
C29 C30 C31 120.1(9) . . ?
C30 C31 C32 118.1(9) . . ?
C33 C32 C31 121.2(9) . . ?
C33 C32 S1 121.1(7) . . ?
C31 C32 S1 117.7(8) . . ?
C34 C33 C32 118.7(9) . . ?
C33 C34 C29 121.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.135


_platon_squeeze_details          
;  
Total Potential Solvent Accessible Void Vol  356.0 Ang^3 (20.2%).
One pyridyl and olefin groups (N1-C7) were disordered. Two models 
were included in the ls refinements with ideal geometries to these
disordered groups. Only isotropic thermal parameters were fined (to
0.45(1)). Otherwise, the connectivity in the main structure is 
proven beyond any doubt. However, the solvent region was highly 
disordered as indicated by unreasonable thermal parameters and 
close contact indicated by CHECKCIF. This may be due 
to weakly diffracting nature as reflected from R(int) = 0.1701 and 
only 2804 reflections (> 2sigmaF^2) observed out of 6694 unique ref-
lections. When we attempted to construct model in the solvent 
region (DMA), the refinement was completed with R1 = 0.1096 and 
wR2 = 0.2747 with 393 parameters and 2799 observations. Further 
solvent region has problem as highlighted by the CIF. Moreover, due 
to very low data/parameter ratio, the data were squeezed. This 
model with the squeezed data has been found to be more acceptable.

;

#===#END
_database_code_depnum_ccdc_archive 'CCDC 952015'
