

data_global


data_aa
#TrackingRef '17318_web_deposit_cif_file_0_SunhongPark_1359530493.aa.cif'


_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 Cd0.50 N6 O7 S'
_chemical_formula_weight         597.76

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.7778(4)
_cell_length_b                   14.6264(4)
_cell_length_c                   29.5827(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5540(10)
_cell_angle_gamma                90.00
_cell_volume                     6767.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.31

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   SADABS

_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_reflns_number            29691
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7016
_reflns_number_gt                6085
_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)+(0.0434P)²+3.1847P] 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         7016
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.5000 -0.098961(12) 0.7500 0.02041(7) Uani 1 2 d S . .
O2 O 0.35476(11) 0.33775(11) 1.08433(5) 0.0478(4) Uani 1 1 d . . .
O1 O 0.44345(10) 0.19149(10) 0.94794(5) 0.0450(4) Uani 1 1 d . . .
O3 O 0.42295(11) 0.62718(11) 0.95002(5) 0.0450(4) Uani 1 1 d . . .
O4 O 0.63849(10) -0.09486(10) 0.78337(5) 0.0400(4) Uani 1 1 d . . .
O7 O 0.78084(17) -0.0447(2) 0.81033(8) 0.0561(12) Uani 0.727(5) 1 d P . .
O6 O 0.68304(16) -0.0682(2) 0.86336(8) 0.0555(10) Uani 0.727(5) 1 d P . .
O5 O 0.73160(17) -0.19612(16) 0.82559(10) 0.0516(9) Uani 0.727(5) 1 d P . .
O6' O 0.7227(5) -0.0028(5) 0.8299(3) 0.076(4) Uani 0.273(5) 1 d P . .
O7' O 0.7886(5) -0.1224(9) 0.8004(3) 0.100(5) Uani 0.273(5) 1 d P . .
O5' O 0.7026(9) -0.1520(12) 0.8575(4) 0.161(11) Uani 0.273(5) 1 d P . .
S1 S 0.70891(3) -0.09970(3) 0.820437(15) 0.02510(11) Uani 1 1 d . . .
N2 N 0.45999(10) 0.01716(11) 0.79680(5) 0.0282(4) Uani 1 1 d . . .
N6 N 0.45585(10) 0.78346(10) 0.79563(5) 0.0274(3) Uani 1 1 d . . .
N4 N 0.28615(14) 0.53477(17) 1.21707(7) 0.0596(6) Uani 1 1 d . . .
H4A H 0.2879 0.5492 1.2454 0.071 Uiso 1 1 calc R . .
N1 N 0.36396(10) 0.21447(11) 0.87930(5) 0.0285(4) Uani 1 1 d . . .
H1A H 0.3225 0.2461 0.8655 0.034 Uiso 1 1 calc R . .
N5 N 0.36092(12) 0.58693(11) 0.87897(6) 0.0341(4) Uani 1 1 d . . .
H5B H 0.3251 0.5492 0.8647 0.041 Uiso 1 1 calc R . .
N3 N 0.27088(11) 0.46367(11) 1.08148(5) 0.0318(4) Uani 1 1 d . . .
H3A H 0.2357 0.4959 1.0633 0.038 Uiso 1 1 calc R . .
C2 C 0.30670(12) 0.39942(12) 1.01036(6) 0.0237(4) Uani 1 1 d . . .
H2A H 0.2460 0.3978 0.9980 0.028 Uiso 1 1 calc R . .
C5 C 0.38439(13) 0.40420(12) 0.92493(6) 0.0266(4) Uani 1 1 d . . .
H5C H 0.4449 0.4054 0.9363 0.032 Uiso 1 1 calc R . .
H5D H 0.3783 0.4050 0.8919 0.032 Uiso 1 1 calc R . .
C6 C 0.34372(12) 0.31646(12) 0.94129(6) 0.0239(4) Uani 1 1 d . . .
H6C H 0.2831 0.3149 0.9286 0.029 Uiso 1 1 calc R . .
C4 C 0.34047(12) 0.48859(12) 0.94222(6) 0.0246(4) Uani 1 1 d . . .
H4B H 0.2799 0.4867 0.9296 0.029 Uiso 1 1 calc R . .
C20 C 0.39407(13) 0.65391(13) 0.85249(6) 0.0280(4) Uani 1 1 d . . .
C13 C 0.31458(13) 0.39635(13) 1.06195(7) 0.0291(4) Uani 1 1 d . . .
C10 C 0.40253(14) 0.08063(14) 0.78013(7) 0.0340(5) Uani 1 1 d . . .
H10A H 0.3829 0.0799 0.7491 0.041 Uiso 1 1 calc R . .
C3 C 0.34650(12) 0.48800(12) 0.99425(6) 0.0264(4) Uani 1 1 d . . .
H3B H 0.3166 0.5406 1.0043 0.032 Uiso 1 1 calc R . .
H3C H 0.4060 0.4920 1.0075 0.032 Uiso 1 1 calc R . .
C8 C 0.39897(12) 0.14838(12) 0.85338(6) 0.0265(4) Uani 1 1 d . . .
C22 C 0.49473(13) 0.76717(13) 0.83763(6) 0.0306(4) Uani 1 1 d . . .
H22A H 0.5442 0.7999 0.8476 0.037 Uiso 1 1 calc R . .
C11 C 0.48753(13) 0.02133(13) 0.84141(6) 0.0307(4) Uani 1 1 d . . .
H11A H 0.5287 -0.0206 0.8534 0.037 Uiso 1 1 calc R . .
C7 C 0.38817(12) 0.23445(12) 0.92406(6) 0.0270(4) Uani 1 1 d . . .
C19 C 0.37918(13) 0.57480(13) 0.92506(6) 0.0292(4) Uani 1 1 d . . .
C1 C 0.35087(12) 0.31604(12) 0.99305(6) 0.0248(4) Uani 1 1 d . . .
H1B H 0.4107 0.3160 1.0059 0.030 Uiso 1 1 calc R . .
H1C H 0.3249 0.2608 1.0031 0.030 Uiso 1 1 calc R . .
C23 C 0.38667(14) 0.73251(14) 0.78125(6) 0.0334(5) Uani 1 1 d . . .
H23A H 0.3596 0.7411 0.7517 0.040 Uiso 1 1 calc R . .
C21 C 0.46635(13) 0.70520(13) 0.86707(6) 0.0310(4) Uani 1 1 d . . .
H21A H 0.4952 0.6977 0.8963 0.037 Uiso 1 1 calc R . .
C9 C 0.37146(13) 0.14637(14) 0.80664(6) 0.0335(5) Uani 1 1 d . . .
H9A H 0.3323 0.1893 0.7935 0.040 Uiso 1 1 calc R . .
C24 C 0.35402(14) 0.66848(14) 0.80813(6) 0.0356(5) Uani 1 1 d . . .
H24A H 0.3056 0.6351 0.7969 0.043 Uiso 1 1 calc R . .
C14 C 0.27765(13) 0.48484(14) 1.12732(7) 0.0335(4) Uani 1 1 d . . .
C18 C 0.22219(14) 0.55066(16) 1.14128(8) 0.0414(5) Uani 1 1 d . . .
H18A H 0.1819 0.5790 1.1201 0.050 Uiso 1 1 calc R . .
C17 C 0.22786(17) 0.57288(18) 1.18657(9) 0.0523(6) Uani 1 1 d . . .
H17A H 0.1901 0.6154 1.1960 0.063 Uiso 1 1 calc R . .
C15 C 0.33874(16) 0.44724(18) 1.16047(7) 0.0486(6) Uani 1 1 d . . .
H15A H 0.3771 0.4037 1.1525 0.058 Uiso 1 1 calc R . .
C16 C 0.34161(17) 0.4750(2) 1.20484(8) 0.0575(7) Uani 1 1 d . . .
H16A H 0.3834 0.4513 1.2268 0.069 Uiso 1 1 calc R . .
C12 C 0.45891(13) 0.08365(13) 0.87077(7) 0.0309(4) Uani 1 1 d . . .
H12A H 0.4794 0.0824 0.9017 0.037 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 2.2771(14) 2_656 ?
Cd1 O4 2.2771(14) . ?
Cd1 N2 2.3300(16) 2_656 ?
Cd1 N2 2.3301(16) . ?
Cd1 N6 2.3478(15) 2_646 ?
Cd1 N6 2.3478(15) 1_545 ?
O2 C13 1.210(2) . ?
O1 C7 1.222(2) . ?
O3 C19 1.214(2) . ?
O4 S1 1.4566(14) . ?
O7 O7' 1.185(11) . ?
O7 O6' 1.300(9) . ?
O7 S1 1.454(2) . ?
O6 O5' 1.28(2) . ?
O6 S1 1.459(2) . ?
O6 O6' 1.565(10) . ?
O5 O5' 1.28(2) . ?
O5 S1 1.458(2) . ?
O5 O7' 1.643(13) . ?
O6' S1 1.455(7) . ?
O7' S1 1.496(8) . ?
O5' S1 1.351(8) . ?
N2 C11 1.335(2) . ?
N2 C10 1.345(2) . ?
N6 C22 1.333(2) . ?
N6 C23 1.344(2) . ?
N6 Cd1 2.3478(15) 1_565 ?
N4 C16 1.320(3) . ?
N4 C17 1.324(3) . ?
N1 C7 1.361(2) . ?
N1 C8 1.392(2) . ?
N5 C19 1.368(2) . ?
N5 C20 1.398(2) . ?
N3 C13 1.372(2) . ?
N3 C14 1.382(2) . ?
C2 C13 1.516(3) . ?
C2 C1 1.526(2) . ?
C2 C3 1.542(2) . ?
C5 C4 1.536(3) . ?
C5 C6 1.541(2) . ?
C6 C7 1.511(3) . ?
C6 C1 1.521(2) . ?
C4 C19 1.517(3) . ?
C4 C3 1.530(2) . ?
C20 C21 1.386(3) . ?
C20 C24 1.396(2) . ?
C10 C9 1.372(3) . ?
C8 C12 1.388(3) . ?
C8 C9 1.394(2) . ?
C22 C21 1.372(3) . ?
C11 C12 1.376(3) . ?
C23 C24 1.372(3) . ?
C14 C15 1.395(3) . ?
C14 C18 1.399(3) . ?
C18 C17 1.370(3) . ?
C15 C16 1.369(3) . ?

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 O4 176.98(7) 2_656 . ?
O4 Cd1 N2 92.45(5) 2_656 2_656 ?
O4 Cd1 N2 85.35(5) . 2_656 ?
O4 Cd1 N2 85.35(5) 2_656 . ?
O4 Cd1 N2 92.44(5) . . ?
N2 Cd1 N2 86.41(8) 2_656 . ?
O4 Cd1 N6 96.34(5) 2_656 2_646 ?
O4 Cd1 N6 85.89(5) . 2_646 ?
N2 Cd1 N6 93.91(6) 2_656 2_646 ?
N2 Cd1 N6 178.27(5) . 2_646 ?
O4 Cd1 N6 85.88(5) 2_656 1_545 ?
O4 Cd1 N6 96.34(5) . 1_545 ?
N2 Cd1 N6 178.27(5) 2_656 1_545 ?
N2 Cd1 N6 93.91(6) . 1_545 ?
N6 Cd1 N6 85.81(8) 2_646 1_545 ?
S1 O4 Cd1 156.72(11) . . ?
O7' O7 O6' 131.6(7) . . ?
O7' O7 S1 68.2(5) . . ?
O6' O7 S1 63.5(3) . . ?
O5' O6 S1 58.6(6) . . ?
O5' O6 O6' 112.0(7) . . ?
S1 O6 O6' 57.4(3) . . ?
O5' O5 S1 58.8(5) . . ?
O5' O5 O7' 105.9(6) . . ?
S1 O5 O7' 57.3(3) . . ?
O7 O6' S1 63.4(3) . . ?
O7 O6' O6 111.0(5) . . ?
S1 O6' O6 57.6(3) . . ?
O7 O7' S1 64.5(4) . . ?
O7 O7' O5 115.9(6) . . ?
S1 O7' O5 55.1(4) . . ?
O5 O5' O6 134.4(7) . . ?
O5 O5' S1 67.4(7) . . ?
O6 O5' S1 67.2(6) . . ?
O5' S1 O7 128.6(4) . . ?
O5' S1 O6' 114.9(9) . . ?
O7 S1 O6' 53.1(4) . . ?
O5' S1 O4 120.5(4) . . ?
O7 S1 O4 110.91(11) . . ?
O6' S1 O4 100.2(3) . . ?
O5' S1 O5 53.9(10) . . ?
O7 S1 O5 111.68(18) . . ?
O6' S1 O5 153.3(3) . . ?
O4 S1 O5 106.16(12) . . ?
O5' S1 O6 54.1(10) . . ?
O7 S1 O6 108.62(18) . . ?
O6' S1 O6 65.0(4) . . ?
O4 S1 O6 111.53(12) . . ?
O5 S1 O6 107.93(18) . . ?
O5' S1 O7' 110.5(10) . . ?
O7 S1 O7' 47.3(5) . . ?
O6' S1 O7' 100.4(7) . . ?
O4 S1 O7' 108.1(3) . . ?
O5 S1 O7' 67.6(5) . . ?
O6 S1 O7' 139.5(4) . . ?
C11 N2 C10 116.54(16) . . ?
C11 N2 Cd1 122.83(12) . . ?
C10 N2 Cd1 120.49(12) . . ?
C22 N6 C23 116.81(16) . . ?
C22 N6 Cd1 122.14(13) . 1_565 ?
C23 N6 Cd1 120.95(12) . 1_565 ?
C16 N4 C17 121.2(2) . . ?
C7 N1 C8 127.16(15) . . ?
C19 N5 C20 127.17(16) . . ?
C13 N3 C14 126.56(17) . . ?
C13 C2 C1 109.48(14) . . ?
C13 C2 C3 110.68(15) . . ?
C1 C2 C3 110.19(16) . . ?
C4 C5 C6 109.88(16) . . ?
C7 C6 C1 111.10(14) . . ?
C7 C6 C5 108.92(15) . . ?
C1 C6 C5 109.93(14) . . ?
C19 C4 C3 111.52(14) . . ?
C19 C4 C5 109.73(16) . . ?
C3 C4 C5 111.06(15) . . ?
C21 C20 C24 117.54(17) . . ?
C21 C20 N5 123.93(16) . . ?
C24 C20 N5 118.50(17) . . ?
O2 C13 N3 122.28(18) . . ?
O2 C13 C2 122.66(17) . . ?
N3 C13 C2 115.04(15) . . ?
N2 C10 C9 123.27(17) . . ?
C4 C3 C2 109.98(14) . . ?
C12 C8 N1 124.72(16) . . ?
C12 C8 C9 117.47(17) . . ?
N1 C8 C9 117.81(16) . . ?
N6 C22 C21 124.13(18) . . ?
N2 C11 C12 124.27(18) . . ?
O1 C7 N1 122.68(17) . . ?
O1 C7 C6 122.74(17) . . ?
N1 C7 C6 114.53(15) . . ?
O3 C19 N5 123.54(18) . . ?
O3 C19 C4 122.87(17) . . ?
N5 C19 C4 113.58(16) . . ?
C6 C1 C2 110.97(14) . . ?
N6 C23 C24 123.12(17) . . ?
C22 C21 C20 118.94(17) . . ?
C10 C9 C8 119.59(17) . . ?
C23 C24 C20 119.40(18) . . ?
N3 C14 C15 123.99(19) . . ?
N3 C14 C18 118.24(19) . . ?
C15 C14 C18 117.7(2) . . ?
C17 C18 C14 119.3(2) . . ?
N4 C17 C18 121.1(2) . . ?
C16 C15 C14 119.3(2) . . ?
N4 C16 C15 121.3(2) . . ?
C11 C12 C8 118.83(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.055


