# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Lei Zhang'
_publ_contact_author_email       LZHANGCE@SCUT.EDU.CN

_publ_section_title              
;
Thiocyanate-induced conformational transformation
of a flexible fluconazole ligand in Cd(II) coordination polymers
;
loop_
_publ_author_name
'Lei Zhang.'
'Miao Du.'
'Shuan-Shi Fan.'
'Jing Li.'
'Yun Ling.'

# Attachment 'total.cif'

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 739807'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Cd Cl2 F4 N12 O12'
_chemical_formula_weight         959.90

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'
F F 0.0171 0.0103 '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'
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                   8.0708(6)
_cell_length_b                   10.1838(7)
_cell_length_c                   11.5445(8)
_cell_angle_alpha                89.5510(10)
_cell_angle_beta                 86.1850(10)
_cell_angle_gamma                67.5610(10)
_cell_volume                     874.92(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2646
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             482
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.80000
_exptl_absorpt_correction_T_max  0.86540
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4791
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3047
_reflns_number_gt                2850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0513P)²+0.5734P] 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         3047
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.5000 0.0000 0.0000 0.02578(11) Uani 1 2 d S . .
F1 F -0.1592(3) 0.6918(2) 0.31254(19) 0.0579(6) Uani 1 1 d . . .
F2 F -0.2876(4) 1.0017(3) 0.6301(2) 0.0835(8) Uani 1 1 d . . .
O1 O 0.3941(3) 0.5809(2) 0.3558(2) 0.0446(5) Uani 1 1 d . . .
H1 H 0.4725 0.5126 0.3220 0.067 Uiso 1 1 calc R . .
O2 O 0.2582(3) 0.1662(2) -0.0865(2) 0.0459(6) Uani 1 1 d . . .
H2A H 0.2484 0.2523 -0.0880 0.069 Uiso 1 1 d R . .
H2B H 0.1754 0.1488 -0.1168 0.069 Uiso 1 1 d R . .
N1 N 0.4541(3) 0.1566(2) 0.1571(2) 0.0342(6) Uani 1 1 d . . .
N2 N 0.4990(4) 0.2481(3) 0.3225(3) 0.0469(7) Uani 1 1 d . . .
N3 N 0.3303(3) 0.3219(2) 0.2895(2) 0.0315(5) Uani 1 1 d . . .
N4 N 0.2094(3) 0.7498(2) 0.1658(2) 0.0288(5) Uani 1 1 d . . .
N5 N 0.0617(3) 0.8724(2) 0.1643(2) 0.0344(6) Uani 1 1 d . . .
N6 N 0.3064(3) 0.9069(2) 0.0931(2) 0.0311(5) Uani 1 1 d . . .
C1 C 0.5666(5) 0.1513(4) 0.2400(3) 0.0452(8) Uani 1 1 d . . .
H1A H 0.6834 0.0839 0.2387 0.054 Uiso 1 1 calc R . .
C2 C 0.3064(4) 0.2657(3) 0.1916(3) 0.0351(7) Uani 1 1 d . . .
H2 H 0.2011 0.2985 0.1530 0.042 Uiso 1 1 calc R . .
C3 C 0.2043(4) 0.4426(3) 0.3584(3) 0.0363(7) Uani 1 1 d . . .
H3A H 0.2228 0.4234 0.4400 0.044 Uiso 1 1 calc R . .
H3B H 0.0828 0.4517 0.3458 0.044 Uiso 1 1 calc R . .
C4 C 0.2227(4) 0.5856(3) 0.3298(3) 0.0321(6) Uani 1 1 d . . .
C5 C 0.1981(4) 0.6153(3) 0.2001(3) 0.0313(6) Uani 1 1 d . . .
H5A H 0.2897 0.5388 0.1549 0.038 Uiso 1 1 calc R . .
H5B H 0.0819 0.6162 0.1822 0.038 Uiso 1 1 calc R . .
C6 C 0.1278(4) 0.9632(3) 0.1207(3) 0.0314(6) Uani 1 1 d . . .
H6 H 0.0573 1.0583 0.1097 0.038 Uiso 1 1 calc R . .
C7 C 0.3513(4) 0.7722(3) 0.1234(3) 0.0357(7) Uani 1 1 d . . .
H7 H 0.4672 0.7033 0.1157 0.043 Uiso 1 1 calc R . .
C8 C 0.0838(4) 0.6989(3) 0.4098(2) 0.0334(6) Uani 1 1 d . . .
C9 C -0.0971(5) 0.7474(3) 0.3980(3) 0.0388(7) Uani 1 1 d . . .
C10 C -0.2263(5) 0.8500(3) 0.4691(3) 0.0483(9) Uani 1 1 d . . .
H10 H -0.3479 0.8820 0.4566 0.058 Uiso 1 1 calc R . .
C11 C -0.1646(6) 0.9014(4) 0.5583(3) 0.0536(10) Uani 1 1 d . . .
C12 C 0.0110(6) 0.8569(4) 0.5773(3) 0.0601(10) Uani 1 1 d . . .
H12 H 0.0476 0.8940 0.6396 0.072 Uiso 1 1 calc R . .
C13 C 0.1379(5) 0.7550(4) 0.5030(3) 0.0494(8) Uani 1 1 d . . .
H13 H 0.2593 0.7244 0.5158 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.78566(10) 0.42232(8) 0.12554(7) 0.0425(2) Uani 1 1 d . . .
O3 O 0.9163(4) 0.3009(3) 0.0715(3) 0.0750(9) Uani 1 1 d . . .
O4 O 0.6163(4) 0.4211(4) 0.1112(4) 0.0946(12) Uani 1 1 d . . .
O5 O 0.8064(7) 0.4275(5) 0.2445(3) 0.1229(17) Uani 1 1 d . . .
O6 O 0.7934(5) 0.5446(3) 0.0705(3) 0.0890(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
Cd1 O2 2.320(2) 2_655 ?
Cd1 O2 2.320(2) . ?
Cd1 N6 2.321(2) 1_545 ?
Cd1 N6 2.321(2) 2_665 ?
Cd1 N1 2.339(2) . ?
Cd1 N1 2.339(2) 2_655 ?
F1 C9 1.355(4) . ?
F2 C11 1.359(4) . ?
O1 C4 1.418(4) . ?
O1 H1 0.8200 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
N1 C2 1.322(4) . ?
N1 C1 1.350(4) . ?
N2 C1 1.308(4) . ?
N2 N3 1.359(4) . ?
N3 C2 1.328(4) . ?
N3 C3 1.460(4) . ?
N4 C7 1.315(4) . ?
N4 N5 1.358(3) . ?
N4 C5 1.457(3) . ?
N5 C6 1.315(4) . ?
N6 C7 1.328(4) . ?
N6 C6 1.349(4) . ?
N6 Cd1 2.321(2) 1_565 ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.550(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.527(4) . ?
C4 C5 1.536(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.367(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.363(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.346(6) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
Cl1 O4 1.392(3) . ?
Cl1 O5 1.398(4) . ?
Cl1 O3 1.399(3) . ?
Cl1 O6 1.414(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
O2 Cd1 O2 180.00(14) 2_655 . ?
O2 Cd1 N6 90.57(8) 2_655 1_545 ?
O2 Cd1 N6 89.43(8) . 1_545 ?
O2 Cd1 N6 89.43(8) 2_655 2_665 ?
O2 Cd1 N6 90.57(8) . 2_665 ?
N6 Cd1 N6 180.00(14) 1_545 2_665 ?
O2 Cd1 N1 89.83(9) 2_655 . ?
O2 Cd1 N1 90.17(9) . . ?
N6 Cd1 N1 90.16(8) 1_545 . ?
N6 Cd1 N1 89.84(8) 2_665 . ?
O2 Cd1 N1 90.17(9) 2_655 2_655 ?
O2 Cd1 N1 89.83(9) . 2_655 ?
N6 Cd1 N1 89.84(8) 1_545 2_655 ?
N6 Cd1 N1 90.16(8) 2_665 2_655 ?
N1 Cd1 N1 180.00(8) . 2_655 ?
C4 O1 H1 109.5 . . ?
Cd1 O2 H2A 118.8 . . ?
Cd1 O2 H2B 125.3 . . ?
H2A O2 H2B 115.9 . . ?
C2 N1 C1 102.7(3) . . ?
C2 N1 Cd1 128.4(2) . . ?
C1 N1 Cd1 128.7(2) . . ?
C1 N2 N3 102.4(3) . . ?
C2 N3 N2 109.7(2) . . ?
C2 N3 C3 129.1(3) . . ?
N2 N3 C3 121.3(2) . . ?
C7 N4 N5 109.5(2) . . ?
C7 N4 C5 128.0(2) . . ?
N5 N4 C5 122.2(2) . . ?
C6 N5 N4 102.8(2) . . ?
C7 N6 C6 102.6(2) . . ?
C7 N6 Cd1 125.09(19) . 1_565 ?
C6 N6 Cd1 132.07(18) . 1_565 ?
N2 C1 N1 115.0(3) . . ?
N2 C1 H1A 122.5 . . ?
N1 C1 H1A 122.5 . . ?
N1 C2 N3 110.2(3) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N3 C3 C4 113.9(2) . . ?
N3 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 C8 107.0(2) . . ?
O1 C4 C5 109.2(2) . . ?
C8 C4 C5 113.6(2) . . ?
O1 C4 C3 110.8(2) . . ?
C8 C4 C3 107.0(2) . . ?
C5 C4 C3 109.2(2) . . ?
N4 C5 C4 113.0(2) . . ?
N4 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N4 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N5 C6 N6 114.4(2) . . ?
N5 C6 H6 122.8 . . ?
N6 C6 H6 122.8 . . ?
N4 C7 N6 110.7(3) . . ?
N4 C7 H7 124.7 . . ?
N6 C7 H7 124.7 . . ?
C9 C8 C13 116.3(3) . . ?
C9 C8 C4 123.4(3) . . ?
C13 C8 C4 120.3(3) . . ?
F1 C9 C8 119.3(3) . . ?
F1 C9 C10 116.0(3) . . ?
C8 C9 C10 124.7(3) . . ?
C11 C10 C9 116.1(4) . . ?
C11 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
C12 C11 F2 119.5(4) . . ?
C12 C11 C10 122.8(3) . . ?
F2 C11 C10 117.7(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.4(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O4 Cl1 O5 108.3(3) . . ?
O4 Cl1 O3 109.1(2) . . ?
O5 Cl1 O3 111.8(3) . . ?
O4 Cl1 O6 107.4(2) . . ?
O5 Cl1 O6 110.9(2) . . ?
O3 Cl1 O6 109.3(2) . . ?

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
O2 Cd1 N1 C2 -158.8(3) 2_655 . . . ?
O2 Cd1 N1 C2 21.2(3) . . . . ?
N6 Cd1 N1 C2 -68.3(3) 1_545 . . . ?
N6 Cd1 N1 C2 111.7(3) 2_665 . . . ?
O2 Cd1 N1 C1 15.3(3) 2_655 . . . ?
O2 Cd1 N1 C1 -164.7(3) . . . . ?
N6 Cd1 N1 C1 105.9(3) 1_545 . . . ?
N6 Cd1 N1 C1 -74.1(3) 2_665 . . . ?
C1 N2 N3 C2 0.4(4) . . . . ?
C1 N2 N3 C3 179.9(3) . . . . ?
C7 N4 N5 C6 -0.6(3) . . . . ?
C5 N4 N5 C6 -175.3(3) . . . . ?
N3 N2 C1 N1 -0.4(4) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
Cd1 N1 C1 N2 -175.1(2) . . . . ?
C1 N1 C2 N3 0.0(3) . . . . ?
Cd1 N1 C2 N3 175.38(18) . . . . ?
N2 N3 C2 N1 -0.3(3) . . . . ?
C3 N3 C2 N1 -179.7(3) . . . . ?
C2 N3 C3 C4 -94.8(4) . . . . ?
N2 N3 C3 C4 85.9(3) . . . . ?
N3 C3 C4 O1 -63.1(3) . . . . ?
N3 C3 C4 C8 -179.4(2) . . . . ?
N3 C3 C4 C5 57.2(3) . . . . ?
C7 N4 C5 C4 93.6(4) . . . . ?
N5 N4 C5 C4 -92.7(3) . . . . ?
O1 C4 C5 N4 -60.0(3) . . . . ?
C8 C4 C5 N4 59.3(3) . . . . ?
C3 C4 C5 N4 178.7(2) . . . . ?
N4 N5 C6 N6 0.7(3) . . . . ?
C7 N6 C6 N5 -0.5(4) . . . . ?
Cd1 N6 C6 N5 173.8(2) 1_565 . . . ?
N5 N4 C7 N6 0.3(4) . . . . ?
C5 N4 C7 N6 174.6(3) . . . . ?
C6 N6 C7 N4 0.1(3) . . . . ?
Cd1 N6 C7 N4 -174.78(19) 1_565 . . . ?
O1 C4 C8 C9 170.1(3) . . . . ?
C5 C4 C8 C9 49.6(4) . . . . ?
C3 C4 C8 C9 -71.1(3) . . . . ?
O1 C4 C8 C13 -12.2(4) . . . . ?
C5 C4 C8 C13 -132.7(3) . . . . ?
C3 C4 C8 C13 106.6(3) . . . . ?
C13 C8 C9 F1 -176.7(3) . . . . ?
C4 C8 C9 F1 1.1(4) . . . . ?
C13 C8 C9 C10 2.2(5) . . . . ?
C4 C8 C9 C10 -180.0(3) . . . . ?
F1 C9 C10 C11 177.1(3) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C9 C10 C11 F2 -179.7(3) . . . . ?
F2 C11 C12 C13 -179.4(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C4 C8 C13 C12 -179.0(3) . . . . ?
C11 C12 C13 C8 -0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.068

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 739808'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37 Cd F6 N20 O9.50'
_chemical_formula_weight         1164.29

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'
F F 0.0171 0.0103 '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                   10.816(3)
_cell_length_b                   15.076(4)
_cell_length_c                   15.098(4)
_cell_angle_alpha                79.599(4)
_cell_angle_beta                 89.568(4)
_cell_angle_gamma                89.695(4)
_cell_volume                     2421.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4583
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.71

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.85000
_exptl_absorpt_correction_T_max  0.90000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13250
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.15
_reflns_number_total             8480
_reflns_number_gt                7028
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_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)+(0.0460P)²+0.2895P] 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         8480
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.736657(17) 0.142985(12) 0.059339(12) 0.03740(8) Uani 1 1 d . . .
F5 F 1.15074(19) 0.27120(16) -0.41262(15) 0.0921(7) Uani 1 1 d . . .
F6 F 1.0799(3) 0.46266(16) -0.68510(15) 0.1292(11) Uani 1 1 d . . .
F3 F 0.27346(19) 0.09219(14) 0.47932(12) 0.0780(6) Uani 1 1 d . . .
F4 F 0.5560(2) 0.30650(16) 0.53832(17) 0.0987(8) Uani 1 1 d . . .
F2 F 0.3668(2) 0.51514(14) 0.40355(15) 0.0910(7) Uani 1 1 d . . .
F1 F 0.75059(16) 0.60344(13) 0.27573(12) 0.0661(5) Uani 1 1 d . . .
O3 O 0.77283(17) 0.29345(13) -0.33822(13) 0.0497(5) Uani 1 1 d . . .
H3W H 0.7325 0.2623 -0.3666 0.074 Uiso 1 1 calc R . .
O2 O 0.29168(19) 0.20615(13) 0.20013(12) 0.0510(5) Uani 1 1 d . . .
H2W H 0.2565 0.2552 0.1941 0.077 Uiso 1 1 calc R . .
O1 O 0.61732(18) 0.55360(13) 0.02683(13) 0.0511(5) Uani 1 1 d . . .
H1W H 0.6604 0.5637 -0.0188 0.077 Uiso 1 1 calc R . .
O4 O 0.6837(5) 0.0274(3) -0.0556(5) 0.260(4) Uani 1 1 d . . .
O5 O 0.8138(3) -0.00183(18) 0.03544(18) 0.0983(9) Uani 1 1 d . . .
O6 O 0.7708(3) -0.09660(16) -0.04874(18) 0.0893(9) Uani 1 1 d . . .
O7 O 0.2387(3) 0.38836(17) 0.12931(17) 0.0832(7) Uani 1 1 d . . .
O8 O 0.0466(3) 0.3792(2) 0.1553(4) 0.1557(17) Uani 1 1 d . . .
O9 O 0.1258(3) 0.50634(19) 0.10833(19) 0.0936(9) Uani 1 1 d . . .
N13 N 0.8634(2) 0.20717(16) -0.05844(14) 0.0473(6) Uani 1 1 d . . .
N14 N 1.0294(2) 0.20828(19) -0.14801(16) 0.0588(7) Uani 1 1 d . . .
N15 N 0.9428(2) 0.26802(15) -0.18733(14) 0.0442(5) Uani 1 1 d . . .
N16 N 0.8786(2) 0.14060(14) -0.41572(15) 0.0470(6) Uani 1 1 d . . .
C32 C 0.9388(4) 0.1024(2) -0.4752(2) 0.0680(9) Uani 1 1 d . . .
H32 H 1.0226 0.0883 -0.4720 0.082 Uiso 1 1 calc R . .
C33 C 0.7560(4) 0.1174(2) -0.5137(2) 0.0716(10) Uani 1 1 d . . .
H33 H 0.6839 0.1151 -0.5464 0.086 Uiso 1 1 calc R . .
N7 N 0.6150(2) 0.07792(15) 0.18100(14) 0.0431(5) Uani 1 1 d . . .
N8 N 0.5375(2) 0.04695(17) 0.32166(15) 0.0522(6) Uani 1 1 d . . .
N9 N 0.44487(19) 0.05919(14) 0.25963(14) 0.0384(5) Uani 1 1 d . . .
N10 N 0.05238(19) 0.12577(15) 0.25278(14) 0.0412(5) Uani 1 1 d . . .
N11 N 0.0347(2) 0.03575(15) 0.25922(16) 0.0493(6) Uani 1 1 d . . .
N12 N -0.08643(19) 0.11406(14) 0.15340(14) 0.0392(5) Uani 1 1 d . . .
N1 N 0.7306(2) 0.28530(15) 0.11644(15) 0.0462(6) Uani 1 1 d . . .
N2 N 0.7393(3) 0.37855(16) 0.21665(16) 0.0562(7) Uani 1 1 d . . .
N3 N 0.7702(2) 0.42252(14) 0.13295(14) 0.0407(5) Uani 1 1 d . . .
N4 N 0.6142(2) 0.73532(14) 0.06684(15) 0.0426(5) Uani 1 1 d . . .
N5 N 0.5815(3) 0.77997(18) 0.13381(18) 0.0648(8) Uani 1 1 d . . .
N6 N 0.4409(2) 0.80256(15) 0.02370(15) 0.0482(6) Uani 1 1 d . . .
N19 N 0.7564(3) -0.02554(18) -0.0234(2) 0.0670(8) Uani 1 1 d . . .
N20 N 0.1347(3) 0.4248(2) 0.12997(18) 0.0622(7) Uani 1 1 d . . .
C27 C 0.9772(3) 0.1745(2) -0.07116(19) 0.0546(8) Uani 1 1 d . . .
H27 H 1.0157 0.1312 -0.0284 0.065 Uiso 1 1 calc R . .
C28 C 0.8448(3) 0.26607(19) -0.13351(17) 0.0473(7) Uani 1 1 d . . .
H28 H 0.7737 0.3009 -0.1466 0.057 Uiso 1 1 calc R . .
C29 C 0.9636(3) 0.31917(19) -0.27711(17) 0.0496(7) Uani 1 1 d . . .
H29B H 1.0519 0.3225 -0.2892 0.060 Uiso 1 1 calc R . .
H29A H 0.9332 0.3802 -0.2796 0.060 Uiso 1 1 calc R . .
C30 C 0.9002(2) 0.27790(17) -0.35031(17) 0.0405(6) Uani 1 1 d . . .
C31 C 0.9243(3) 0.17566(18) -0.33863(18) 0.0466(7) Uani 1 1 d . . .
H31A H 1.0124 0.1639 -0.3323 0.056 Uiso 1 1 calc R . .
H31B H 0.8834 0.1451 -0.2843 0.056 Uiso 1 1 calc R . .
N17 N 0.7578(2) 0.15058(17) -0.43931(17) 0.0588(7) Uani 1 1 d . . .
N18 N 0.8655(3) 0.0868(2) -0.5398(2) 0.0812(9) Uani 1 1 d . . .
C34 C 0.9475(3) 0.32738(17) -0.44173(17) 0.0425(6) Uani 1 1 d . . .
C39 C 0.8702(3) 0.3804(2) -0.5019(2) 0.0606(8) Uani 1 1 d . . .
H39 H 0.7872 0.3860 -0.4872 0.073 Uiso 1 1 calc R . .
C38 C 0.9158(5) 0.4260(2) -0.5850(2) 0.0835(13) Uani 1 1 d . . .
H38 H 0.8638 0.4618 -0.6256 0.100 Uiso 1 1 calc R . .
C37 C 1.0379(5) 0.4167(2) -0.6049(2) 0.0768(12) Uani 1 1 d . . .
C36 C 1.1168(4) 0.3664(2) -0.5489(2) 0.0724(10) Uani 1 1 d . . .
H36 H 1.1998 0.3615 -0.5639 0.087 Uiso 1 1 calc R . .
C35 C 1.0699(3) 0.3226(2) -0.4685(2) 0.0579(8) Uani 1 1 d . . .
C14 C 0.4927(2) 0.07769(17) 0.17743(17) 0.0411(6) Uani 1 1 d . . .
H14 H 0.4470 0.0889 0.1247 0.049 Uiso 1 1 calc R . .
C15 C 0.6368(3) 0.0583(2) 0.27107(19) 0.0501(7) Uani 1 1 d . . .
H15 H 0.7162 0.0533 0.2948 0.060 Uiso 1 1 calc R . .
C16 C 0.3147(2) 0.06143(18) 0.28526(19) 0.0430(6) Uani 1 1 d . . .
H16A H 0.3023 0.0239 0.3439 0.052 Uiso 1 1 calc R . .
H16B H 0.2649 0.0372 0.2421 0.052 Uiso 1 1 calc R . .
C17 C 0.2724(2) 0.15849(18) 0.28849(17) 0.0409(6) Uani 1 1 d . . .
C18 C 0.1351(2) 0.1603(2) 0.31424(19) 0.0496(7) Uani 1 1 d . . .
H18A H 0.1240 0.1250 0.3741 0.060 Uiso 1 1 calc R . .
H18B H 0.1116 0.2220 0.3167 0.060 Uiso 1 1 calc R . .
C19 C -0.0197(2) 0.17033(18) 0.18996(18) 0.0427(6) Uani 1 1 d . . .
H19 H -0.0229 0.2328 0.1737 0.051 Uiso 1 1 calc R . .
C20 C -0.0486(3) 0.03271(18) 0.19750(18) 0.0456(7) Uani 1 1 d . . .
H20 H -0.0794 -0.0212 0.1851 0.055 Uiso 1 1 calc R . .
C21 C 0.3477(2) 0.19885(18) 0.35660(18) 0.0416(6) Uani 1 1 d . . .
C22 C 0.3459(3) 0.1646(2) 0.4482(2) 0.0526(7) Uani 1 1 d . . .
C23 C 0.4152(3) 0.1990(3) 0.5099(2) 0.0664(9) Uani 1 1 d . . .
H23 H 0.4119 0.1744 0.5709 0.080 Uiso 1 1 calc R . .
C24 C 0.4887(3) 0.2706(2) 0.4777(3) 0.0657(10) Uani 1 1 d . . .
C25 C 0.4966(3) 0.3077(2) 0.3890(3) 0.0663(9) Uani 1 1 d . . .
H25 H 0.5486 0.3563 0.3692 0.080 Uiso 1 1 calc R . .
C26 C 0.4258(3) 0.27165(19) 0.3292(2) 0.0526(7) Uani 1 1 d . . .
H26 H 0.4304 0.2968 0.2683 0.063 Uiso 1 1 calc R . .
C1 C 0.7167(3) 0.2970(2) 0.2023(2) 0.0546(8) Uani 1 1 d . . .
H1 H 0.6926 0.2505 0.2482 0.065 Uiso 1 1 calc R . .
C2 C 0.7644(3) 0.36690(18) 0.07527(18) 0.0450(7) Uani 1 1 d . . .
H2 H 0.7817 0.3826 0.0140 0.054 Uiso 1 1 calc R . .
C3 C 0.8010(2) 0.51793(17) 0.11640(19) 0.0428(6) Uani 1 1 d . . .
H3B H 0.8548 0.5313 0.0641 0.051 Uiso 1 1 calc R . .
H3A H 0.8453 0.5321 0.1677 0.051 Uiso 1 1 calc R . .
C4 C 0.6837(2) 0.57692(17) 0.10044(18) 0.0400(6) Uani 1 1 d . . .
C5 C 0.7226(2) 0.67666(17) 0.0759(2) 0.0445(6) Uani 1 1 d . . .
H5B H 0.7760 0.6915 0.1224 0.053 Uiso 1 1 calc R . .
H5A H 0.7687 0.6862 0.0196 0.053 Uiso 1 1 calc R . .
C7 C 0.5300(3) 0.74880(18) 0.00306(18) 0.0453(6) Uani 1 1 d . . .
H7 H 0.5327 0.7241 -0.0491 0.054 Uiso 1 1 calc R . .
C6 C 0.4780(3) 0.8194(2) 0.1040(2) 0.0646(9) Uani 1 1 d . . .
H6 H 0.4333 0.8562 0.1360 0.077 Uiso 1 1 calc R . .
C8 C 0.5965(2) 0.56213(16) 0.18115(19) 0.0404(6) Uani 1 1 d . . .
C13 C 0.4751(3) 0.53456(19) 0.1747(2) 0.0540(7) Uani 1 1 d . . .
H13 H 0.4457 0.5254 0.1193 0.065 Uiso 1 1 calc R . .
C12 C 0.3965(3) 0.5203(2) 0.2493(3) 0.0668(9) Uani 1 1 d . . .
H12 H 0.3152 0.5023 0.2441 0.080 Uiso 1 1 calc R . .
C11 C 0.4406(3) 0.5331(2) 0.3294(2) 0.0630(9) Uani 1 1 d . . .
C10 C 0.5590(3) 0.5608(2) 0.3402(2) 0.0598(8) Uani 1 1 d . . .
H10 H 0.5876 0.5696 0.3959 0.072 Uiso 1 1 calc R . .
C9 C 0.6332(3) 0.57512(18) 0.2650(2) 0.0483(7) Uani 1 1 d . . .
O10 O 0.2568(6) 0.1431(4) 0.7410(4) 0.1064(19) Uani 0.50 1 d P . .
H10A H 0.2155 0.1780 0.7795 0.160 Uiso 0.50 1 d PR . .
H10B H 0.3322 0.1566 0.7289 0.160 Uiso 0.50 1 d PR . .


_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 N13 2.309(2) . ?
Cd1 N7 2.322(2) . ?
Cd1 N6 2.362(2) 2_665 ?
Cd1 N12 2.383(2) 1_655 ?
Cd1 O5 2.419(3) . ?
Cd1 N1 2.453(2) . ?
F5 C35 1.358(4) . ?
F6 C37 1.359(4) . ?
F3 C22 1.359(3) . ?
F4 C24 1.362(4) . ?
F2 C11 1.357(4) . ?
F1 C9 1.362(3) . ?
O3 C30 1.412(3) . ?
O3 H3W 0.8200 . ?
O2 C17 1.411(3) . ?
O2 H2W 0.8200 . ?
O1 C4 1.425(3) . ?
O1 H1W 0.8200 . ?
O4 N19 1.162(4) . ?
O5 N19 1.195(3) . ?
O6 N19 1.210(3) . ?
O7 N20 1.250(4) . ?
O8 N20 1.197(4) . ?
O9 N20 1.217(3) . ?
N13 C28 1.324(3) . ?
N13 C27 1.349(4) . ?
N14 C27 1.305(4) . ?
N14 N15 1.359(3) . ?
N15 C28 1.328(3) . ?
N15 C29 1.450(3) . ?
N16 C32 1.317(4) . ?
N16 N17 1.358(3) . ?
N16 C31 1.453(4) . ?
C32 N18 1.316(5) . ?
C32 H32 0.9300 . ?
C33 N17 1.309(4) . ?
C33 N18 1.351(5) . ?
C33 H33 0.9300 . ?
N7 C14 1.324(3) . ?
N7 C15 1.361(3) . ?
N8 C15 1.307(4) . ?
N8 N9 1.366(3) . ?
N9 C14 1.324(3) . ?
N9 C16 1.460(3) . ?
N10 C19 1.317(3) . ?
N10 N11 1.357(3) . ?
N10 C18 1.458(3) . ?
N11 C20 1.309(3) . ?
N12 C19 1.314(3) . ?
N12 C20 1.348(3) . ?
N12 Cd1 2.383(2) 1_455 ?
N1 C2 1.326(3) . ?
N1 C1 1.346(4) . ?
N2 C1 1.311(4) . ?
N2 N3 1.357(3) . ?
N3 C2 1.315(3) . ?
N3 C3 1.455(3) . ?
N4 C7 1.318(3) . ?
N4 N5 1.356(3) . ?
N4 C5 1.458(3) . ?
N5 C6 1.309(4) . ?
N6 C7 1.328(3) . ?
N6 C6 1.348(4) . ?
N6 Cd1 2.362(2) 2_665 ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.531(4) . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?
C30 C34 1.531(3) . ?
C30 C31 1.541(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C34 C39 1.380(4) . ?
C34 C35 1.387(4) . ?
C39 C38 1.405(5) . ?
C39 H39 0.9300 . ?
C38 C37 1.365(6) . ?
C38 H38 0.9300 . ?
C37 C36 1.338(6) . ?
C36 C35 1.367(4) . ?
C36 H36 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.540(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.528(4) . ?
C17 C18 1.533(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 C26 1.389(4) . ?
C22 C23 1.374(4) . ?
C23 C24 1.358(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(5) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.541(3) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 C8 1.520(4) . ?
C4 C5 1.543(4) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.377(4) . ?
C8 C13 1.389(4) . ?
C13 C12 1.393(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.349(5) . ?
C12 H12 0.9300 . ?
C11 C10 1.369(5) . ?
C10 C9 1.372(4) . ?
C10 H10 0.9300 . ?
O10 H10A 0.9584 . ?
O10 H10B 0.8523 . ?

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
N13 Cd1 N7 178.04(8) . . ?
N13 Cd1 N6 90.86(8) . 2_665 ?
N7 Cd1 N6 91.02(8) . 2_665 ?
N13 Cd1 N12 89.38(8) . 1_655 ?
N7 Cd1 N12 88.67(8) . 1_655 ?
N6 Cd1 N12 169.22(7) 2_665 1_655 ?
N13 Cd1 O5 87.08(9) . . ?
N7 Cd1 O5 92.58(9) . . ?
N6 Cd1 O5 115.70(9) 2_665 . ?
N12 Cd1 O5 75.07(8) 1_655 . ?
N13 Cd1 N1 90.61(8) . . ?
N7 Cd1 N1 88.99(8) . . ?
N6 Cd1 N1 85.90(8) 2_665 . ?
N12 Cd1 N1 83.33(7) 1_655 . ?
O5 Cd1 N1 158.29(9) . . ?
C30 O3 H3W 109.5 . . ?
C17 O2 H2W 109.5 . . ?
C4 O1 H1W 109.5 . . ?
N19 O5 Cd1 109.3(2) . . ?
C28 N13 C27 103.0(2) . . ?
C28 N13 Cd1 133.71(19) . . ?
C27 N13 Cd1 122.23(18) . . ?
C27 N14 N15 102.4(2) . . ?
C28 N15 N14 109.9(2) . . ?
C28 N15 C29 129.9(2) . . ?
N14 N15 C29 120.2(2) . . ?
C32 N16 N17 109.3(3) . . ?
C32 N16 C31 130.1(3) . . ?
N17 N16 C31 120.4(2) . . ?
N18 C32 N16 111.6(3) . . ?
N18 C32 H32 124.2 . . ?
N16 C32 H32 124.2 . . ?
N17 C33 N18 115.7(3) . . ?
N17 C33 H33 122.2 . . ?
N18 C33 H33 122.2 . . ?
C14 N7 C15 102.6(2) . . ?
C14 N7 Cd1 122.27(17) . . ?
C15 N7 Cd1 132.38(19) . . ?
C15 N8 N9 102.5(2) . . ?
C14 N9 N8 109.7(2) . . ?
C14 N9 C16 127.5(2) . . ?
N8 N9 C16 122.4(2) . . ?
C19 N10 N11 109.8(2) . . ?
C19 N10 C18 129.3(2) . . ?
N11 N10 C18 120.8(2) . . ?
C20 N11 N10 102.3(2) . . ?
C19 N12 C20 102.9(2) . . ?
C19 N12 Cd1 129.51(17) . 1_455 ?
C20 N12 Cd1 126.17(17) . 1_455 ?
C2 N1 C1 102.0(2) . . ?
C2 N1 Cd1 128.76(18) . . ?
C1 N1 Cd1 127.99(18) . . ?
C1 N2 N3 102.0(2) . . ?
C2 N3 N2 109.9(2) . . ?
C2 N3 C3 128.9(2) . . ?
N2 N3 C3 121.2(2) . . ?
C7 N4 N5 109.7(2) . . ?
C7 N4 C5 129.6(2) . . ?
N5 N4 C5 120.5(2) . . ?
C6 N5 N4 102.4(2) . . ?
C7 N6 C6 102.3(2) . . ?
C7 N6 Cd1 129.17(18) . 2_665 ?
C6 N6 Cd1 128.54(19) . 2_665 ?
O4 N19 O5 113.1(3) . . ?
O4 N19 O6 122.0(3) . . ?
O5 N19 O6 124.9(3) . . ?
O8 N20 O9 121.3(4) . . ?
O8 N20 O7 119.3(3) . . ?
O9 N20 O7 119.3(3) . . ?
N14 C27 N13 114.9(2) . . ?
N14 C27 H27 122.5 . . ?
N13 C27 H27 122.5 . . ?
N13 C28 N15 109.8(3) . . ?
N13 C28 H28 125.1 . . ?
N15 C28 H28 125.1 . . ?
N15 C29 C30 112.9(2) . . ?
N15 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
N15 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
H29B C29 H29A 107.8 . . ?
O3 C30 C29 104.6(2) . . ?
O3 C30 C34 111.9(2) . . ?
C29 C30 C34 107.7(2) . . ?
O3 C30 C31 109.4(2) . . ?
C29 C30 C31 111.7(2) . . ?
C34 C30 C31 111.3(2) . . ?
N16 C31 C30 110.6(2) . . ?
N16 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
N16 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 N17 N16 101.9(3) . . ?
C32 N18 C33 101.4(3) . . ?
C39 C34 C35 116.2(3) . . ?
C39 C34 C30 121.5(3) . . ?
C35 C34 C30 122.3(2) . . ?
C34 C39 C38 120.6(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C36 C37 F6 119.4(4) . . ?
C36 C37 C38 123.2(3) . . ?
F6 C37 C38 117.3(4) . . ?
C37 C36 C35 117.0(4) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
F5 C35 C36 116.4(3) . . ?
F5 C35 C34 119.1(3) . . ?
C36 C35 C34 124.5(3) . . ?
N9 C14 N7 110.4(2) . . ?
N9 C14 H14 124.8 . . ?
N7 C14 H14 124.8 . . ?
N8 C15 N7 114.8(3) . . ?
N8 C15 H15 122.6 . . ?
N7 C15 H15 122.6 . . ?
N9 C16 C17 110.9(2) . . ?
N9 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
O2 C17 C21 111.2(2) . . ?
O2 C17 C18 110.4(2) . . ?
C21 C17 C18 108.9(2) . . ?
O2 C17 C16 104.6(2) . . ?
C21 C17 C16 111.1(2) . . ?
C18 C17 C16 110.5(2) . . ?
N10 C18 C17 114.4(2) . . ?
N10 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N10 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N12 C19 N10 110.4(2) . . ?
N12 C19 H19 124.8 . . ?
N10 C19 H19 124.8 . . ?
N11 C20 N12 114.6(2) . . ?
N11 C20 H20 122.7 . . ?
N12 C20 H20 122.7 . . ?
C22 C21 C26 115.7(3) . . ?
C22 C21 C17 123.0(2) . . ?
C26 C21 C17 121.2(2) . . ?
F3 C22 C23 117.6(3) . . ?
F3 C22 C21 118.8(2) . . ?
C23 C22 C21 123.7(3) . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 F4 119.2(4) . . ?
C23 C24 F4 117.7(4) . . ?
C24 C25 C26 118.3(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 122.3(3) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N2 C1 N1 115.4(3) . . ?
N2 C1 H1 122.3 . . ?
N1 C1 H1 122.3 . . ?
N3 C2 N1 110.7(2) . . ?
N3 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
N3 C3 C4 111.1(2) . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N3 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
H3B C3 H3A 108.0 . . ?
O1 C4 C8 106.9(2) . . ?
O1 C4 C3 109.0(2) . . ?
C8 C4 C3 112.5(2) . . ?
O1 C4 C5 108.7(2) . . ?
C8 C4 C5 111.0(2) . . ?
C3 C4 C5 108.7(2) . . ?
N4 C5 C4 110.4(2) . . ?
N4 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
N4 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
H5B C5 H5A 108.1 . . ?
N4 C7 N6 110.5(2) . . ?
N4 C7 H7 124.8 . . ?
N6 C7 H7 124.8 . . ?
N5 C6 N6 115.0(3) . . ?
N5 C6 H6 122.5 . . ?
N6 C6 H6 122.5 . . ?
C9 C8 C13 116.1(3) . . ?
C9 C8 C4 122.0(2) . . ?
C13 C8 C4 121.9(3) . . ?
C8 C13 C12 121.4(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C11 F2 119.3(3) . . ?
C12 C11 C10 122.8(3) . . ?
F2 C11 C10 117.9(3) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
F1 C9 C10 116.7(3) . . ?
F1 C9 C8 119.1(3) . . ?
C10 C9 C8 124.2(3) . . ?
H10A O10 H10B 115.6 . . ?

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
N13 Cd1 O5 N19 -83.6(3) . . . . ?
N7 Cd1 O5 N19 98.3(3) . . . . ?
N6 Cd1 O5 N19 5.9(3) 2_665 . . . ?
N12 Cd1 O5 N19 -173.8(3) 1_655 . . . ?
N1 Cd1 O5 N19 -167.9(2) . . . . ?
N6 Cd1 N13 C28 12.3(3) 2_665 . . . ?
N12 Cd1 N13 C28 -157.0(3) 1_655 . . . ?
O5 Cd1 N13 C28 128.0(3) . . . . ?
N1 Cd1 N13 C28 -73.6(3) . . . . ?
N6 Cd1 N13 C27 -153.8(2) 2_665 . . . ?
N12 Cd1 N13 C27 37.0(2) 1_655 . . . ?
O5 Cd1 N13 C27 -38.1(2) . . . . ?
N1 Cd1 N13 C27 120.3(2) . . . . ?
C27 N14 N15 C28 -0.8(3) . . . . ?
C27 N14 N15 C29 -178.1(3) . . . . ?
N17 N16 C32 N18 1.0(4) . . . . ?
C31 N16 C32 N18 -174.5(3) . . . . ?
N6 Cd1 N7 C14 5.0(2) 2_665 . . . ?
N12 Cd1 N7 C14 174.2(2) 1_655 . . . ?
O5 Cd1 N7 C14 -110.8(2) . . . . ?
N1 Cd1 N7 C14 90.9(2) . . . . ?
N6 Cd1 N7 C15 -152.8(3) 2_665 . . . ?
N12 Cd1 N7 C15 16.4(2) 1_655 . . . ?
O5 Cd1 N7 C15 91.4(3) . . . . ?
N1 Cd1 N7 C15 -66.9(2) . . . . ?
C15 N8 N9 C14 -0.7(3) . . . . ?
C15 N8 N9 C16 -174.0(2) . . . . ?
C19 N10 N11 C20 0.4(3) . . . . ?
C18 N10 N11 C20 176.6(2) . . . . ?
N13 Cd1 N1 C2 14.3(2) . . . . ?
N7 Cd1 N1 C2 -167.6(2) . . . . ?
N6 Cd1 N1 C2 -76.5(2) 2_665 . . . ?
N12 Cd1 N1 C2 103.7(2) 1_655 . . . ?
O5 Cd1 N1 C2 98.0(3) . . . . ?
N13 Cd1 N1 C1 -150.6(3) . . . . ?
N7 Cd1 N1 C1 27.5(3) . . . . ?
N6 Cd1 N1 C1 118.6(3) 2_665 . . . ?
N12 Cd1 N1 C1 -61.2(3) 1_655 . . . ?
O5 Cd1 N1 C1 -66.9(4) . . . . ?
C1 N2 N3 C2 0.1(3) . . . . ?
C1 N2 N3 C3 178.8(2) . . . . ?
C7 N4 N5 C6 -0.9(3) . . . . ?
C5 N4 N5 C6 -175.9(3) . . . . ?
Cd1 O5 N19 O4 3.0(6) . . . . ?
Cd1 O5 N19 O6 -177.5(3) . . . . ?
N15 N14 C27 N13 0.7(4) . . . . ?
C28 N13 C27 N14 -0.3(4) . . . . ?
Cd1 N13 C27 N14 169.3(2) . . . . ?
C27 N13 C28 N15 -0.2(3) . . . . ?
Cd1 N13 C28 N15 -168.08(18) . . . . ?
N14 N15 C28 N13 0.6(3) . . . . ?
C29 N15 C28 N13 177.7(3) . . . . ?
C28 N15 C29 C30 -78.8(4) . . . . ?
N14 N15 C29 C30 98.0(3) . . . . ?
N15 C29 C30 O3 70.8(3) . . . . ?
N15 C29 C30 C34 -170.0(2) . . . . ?
N15 C29 C30 C31 -47.5(3) . . . . ?
C32 N16 C31 C30 117.2(3) . . . . ?
N17 N16 C31 C30 -57.9(3) . . . . ?
O3 C30 C31 N16 72.9(3) . . . . ?
C29 C30 C31 N16 -171.7(2) . . . . ?
C34 C30 C31 N16 -51.2(3) . . . . ?
N18 C33 N17 N16 0.1(4) . . . . ?
C32 N16 N17 C33 -0.7(3) . . . . ?
C31 N16 N17 C33 175.4(2) . . . . ?
N16 C32 N18 C33 -0.9(4) . . . . ?
N17 C33 N18 C32 0.5(4) . . . . ?
O3 C30 C34 C39 0.5(4) . . . . ?
C29 C30 C34 C39 -114.0(3) . . . . ?
C31 C30 C34 C39 123.2(3) . . . . ?
O3 C30 C34 C35 179.6(3) . . . . ?
C29 C30 C34 C35 65.2(3) . . . . ?
C31 C30 C34 C35 -57.6(4) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
C30 C34 C39 C38 179.3(3) . . . . ?
C34 C39 C38 C37 0.0(5) . . . . ?
C39 C38 C37 C36 -0.2(6) . . . . ?
C39 C38 C37 F6 -179.0(3) . . . . ?
F6 C37 C36 C35 179.1(3) . . . . ?
C38 C37 C36 C35 0.4(6) . . . . ?
C37 C36 C35 F5 179.5(3) . . . . ?
C37 C36 C35 C34 -0.3(5) . . . . ?
C39 C34 C35 F5 -179.7(3) . . . . ?
C30 C34 C35 F5 1.1(5) . . . . ?
C39 C34 C35 C36 0.1(5) . . . . ?
C30 C34 C35 C36 -179.2(3) . . . . ?
N8 N9 C14 N7 0.4(3) . . . . ?
C16 N9 C14 N7 173.3(2) . . . . ?
C15 N7 C14 N9 0.0(3) . . . . ?
Cd1 N7 C14 N9 -163.40(16) . . . . ?
N9 N8 C15 N7 0.7(3) . . . . ?
C14 N7 C15 N8 -0.5(3) . . . . ?
Cd1 N7 C15 N8 160.4(2) . . . . ?
C14 N9 C16 C17 -81.0(3) . . . . ?
N8 N9 C16 C17 91.0(3) . . . . ?
N9 C16 C17 O2 60.4(3) . . . . ?
N9 C16 C17 C21 -59.8(3) . . . . ?
N9 C16 C17 C18 179.2(2) . . . . ?
C19 N10 C18 C17 -103.1(3) . . . . ?
N11 N10 C18 C17 81.4(3) . . . . ?
O2 C17 C18 N10 56.0(3) . . . . ?
C21 C17 C18 N10 178.4(2) . . . . ?
C16 C17 C18 N10 -59.3(3) . . . . ?
C20 N12 C19 N10 -0.8(3) . . . . ?
Cd1 N12 C19 N10 166.01(17) 1_455 . . . ?
N11 N10 C19 N12 0.3(3) . . . . ?
C18 N10 C19 N12 -175.6(2) . . . . ?
N10 N11 C20 N12 -0.9(3) . . . . ?
C19 N12 C20 N11 1.1(3) . . . . ?
Cd1 N12 C20 N11 -166.30(19) 1_455 . . . ?
O2 C17 C21 C22 -179.8(2) . . . . ?
C18 C17 C21 C22 58.3(3) . . . . ?
C16 C17 C21 C22 -63.7(3) . . . . ?
O2 C17 C21 C26 -1.7(3) . . . . ?
C18 C17 C21 C26 -123.6(3) . . . . ?
C16 C17 C21 C26 114.4(3) . . . . ?
C26 C21 C22 F3 -178.6(3) . . . . ?
C17 C21 C22 F3 -0.4(4) . . . . ?
C26 C21 C22 C23 0.3(4) . . . . ?
C17 C21 C22 C23 178.5(3) . . . . ?
F3 C22 C23 C24 179.0(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C22 C23 C24 F4 178.7(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
F4 C24 C25 C26 -178.6(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
C17 C21 C26 C25 -178.4(3) . . . . ?
N3 N2 C1 N1 0.0(3) . . . . ?
C2 N1 C1 N2 -0.1(4) . . . . ?
Cd1 N1 C1 N2 167.9(2) . . . . ?
N2 N3 C2 N1 -0.1(3) . . . . ?
C3 N3 C2 N1 -178.8(2) . . . . ?
C1 N1 C2 N3 0.1(3) . . . . ?
Cd1 N1 C2 N3 -167.76(17) . . . . ?
C2 N3 C3 C4 93.4(3) . . . . ?
N2 N3 C3 C4 -85.1(3) . . . . ?
N3 C3 C4 O1 -57.2(3) . . . . ?
N3 C3 C4 C8 61.1(3) . . . . ?
N3 C3 C4 C5 -175.5(2) . . . . ?
C7 N4 C5 C4 -71.9(4) . . . . ?
N5 N4 C5 C4 102.0(3) . . . . ?
O1 C4 C5 N4 65.8(3) . . . . ?
C8 C4 C5 N4 -51.5(3) . . . . ?
C3 C4 C5 N4 -175.7(2) . . . . ?
N5 N4 C7 N6 0.8(3) . . . . ?
C5 N4 C7 N6 175.2(2) . . . . ?
C6 N6 C7 N4 -0.3(3) . . . . ?
Cd1 N6 C7 N4 178.98(17) 2_665 . . . ?
N4 N5 C6 N6 0.8(4) . . . . ?
C7 N6 C6 N5 -0.3(4) . . . . ?
Cd1 N6 C6 N5 -179.6(2) 2_665 . . . ?
O1 C4 C8 C9 177.5(2) . . . . ?
C3 C4 C8 C9 57.9(3) . . . . ?
C5 C4 C8 C9 -64.1(3) . . . . ?
O1 C4 C8 C13 -2.4(3) . . . . ?
C3 C4 C8 C13 -122.0(3) . . . . ?
C5 C4 C8 C13 115.9(3) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
C4 C8 C13 C12 179.3(3) . . . . ?
C8 C13 C12 C11 -0.5(5) . . . . ?
C13 C12 C11 F2 -176.8(3) . . . . ?
C13 C12 C11 C10 1.0(5) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?
F2 C11 C10 C9 177.5(3) . . . . ?
C11 C10 C9 F1 179.5(3) . . . . ?
C11 C10 C9 C8 -0.9(4) . . . . ?
C13 C8 C9 F1 -179.0(2) . . . . ?
C4 C8 C9 F1 1.0(4) . . . . ?
C13 C8 C9 C10 1.4(4) . . . . ?
C4 C8 C9 C10 -178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.052

data_Compound3
_database_code_depnum_ccdc_archive 'CCDC 739809'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cd Cl F4 N13 O6 S'
_chemical_formula_weight         882.50

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'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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

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

_cell_length_a                   10.6019(9)
_cell_length_b                   12.0311(11)
_cell_length_c                   14.5296(12)
_cell_angle_alpha                87.735(2)
_cell_angle_beta                 77.347(2)
_cell_angle_gamma                75.328(2)
_cell_volume                     1749.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1626
_cell_measurement_theta_min      2.222
_cell_measurement_theta_max      19.51

_exptl_crystal_description       pyramid
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7861
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9151
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.20
_reflns_number_total             6269
_reflns_number_gt                4323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_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)+(0.0340P)²+1.9040P] 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         6269
_refine_ls_number_parameters     480
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_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 0.19750(4) 0.90572(3) 0.34544(3) 0.04435(14) Uani 1 1 d . . .
S1 S 0.11828(15) 1.13636(12) 0.35137(11) 0.0541(4) Uani 1 1 d . . .
F1 F 0.3921(4) 0.2254(3) 0.2365(2) 0.0783(11) Uani 1 1 d . . .
F2 F 0.8302(5) 0.2109(4) 0.0856(4) 0.163(3) Uani 1 1 d . . .
F3 F 0.8386(5) 0.7284(4) -0.0863(3) 0.1023(14) Uani 1 1 d . . .
F4 F 0.6764(6) 0.3981(4) -0.0499(3) 0.137(2) Uani 1 1 d . . .
O1 O 0.4489(4) 0.4000(3) 0.4652(3) 0.0617(11) Uani 1 1 d D . .
H1W H 0.3862 0.4251 0.5095 0.093 Uiso 1 1 calc RD . .
O2 O 0.7354(4) 0.7786(3) 0.2113(2) 0.0561(10) Uani 1 1 d D . .
H2W H 0.7762 0.7190 0.2317 0.084 Uiso 1 1 calc RD . .
N1 N 0.2795(4) 0.7028(4) 0.3264(3) 0.0455(11) Uani 1 1 d . . .
N3 N 0.2888(4) 0.5203(3) 0.3429(3) 0.0443(11) Uani 1 1 d . . .
N2 N 0.3547(5) 0.5304(4) 0.2537(3) 0.0622(14) Uani 1 1 d . . .
N7 N 0.3592(4) 0.9212(4) 0.2061(3) 0.0474(11) Uani 1 1 d . . .
N8 N 0.4818(4) 0.8786(4) 0.0586(3) 0.0513(12) Uani 1 1 d . . .
N9 N 0.5548(4) 0.9083(4) 0.1150(3) 0.0461(11) Uani 1 1 d . . .
N13 N -0.0485(5) 1.1386(4) 0.5278(4) 0.0734(17) Uani 1 1 d . . .
C2 C 0.2446(5) 0.6230(5) 0.3843(4) 0.0504(14) Uani 1 1 d . . .
H2 H 0.1955 0.6372 0.4460 0.060 Uiso 1 1 calc R . .
C1 C 0.3461(6) 0.6407(5) 0.2490(4) 0.0582(16) Uani 1 1 d . . .
H1 H 0.3843 0.6739 0.1946 0.070 Uiso 1 1 calc R . .
C3 C 0.2756(5) 0.4084(4) 0.3798(4) 0.0458(13) Uani 1 1 d . . .
H3A H 0.2497 0.3674 0.3338 0.055 Uiso 1 1 calc R . .
H3B H 0.2057 0.4192 0.4367 0.055 Uiso 1 1 calc R . .
C4 C 0.4070(5) 0.3364(4) 0.4023(4) 0.0430(13) Uani 1 1 d . . .
C14 C 0.3659(5) 0.8890(5) 0.1161(4) 0.0511(14) Uani 1 1 d . . .
H14 H 0.2930 0.8753 0.0969 0.061 Uiso 1 1 calc R . .
C15 C 0.4807(5) 0.9333(4) 0.2014(4) 0.0486(14) Uani 1 1 d . . .
H15 H 0.5103 0.9562 0.2515 0.058 Uiso 1 1 calc R . .
C16 C 0.6981(5) 0.8950(5) 0.0830(4) 0.0508(14) Uani 1 1 d . . .
H16A H 0.7238 0.9561 0.1102 0.061 Uiso 1 1 calc R . .
H16B H 0.7199 0.9012 0.0149 0.061 Uiso 1 1 calc R . .
C17 C 0.7765(5) 0.7784(5) 0.1117(4) 0.0505(14) Uani 1 1 d . . .
C5 C 0.3772(5) 0.2267(4) 0.4519(4) 0.0451(13) Uani 1 1 d . . .
H5A H 0.3050 0.2481 0.5070 0.054 Uiso 1 1 calc R . .
H5B H 0.3492 0.1825 0.4093 0.054 Uiso 1 1 calc R . .
C8 C 0.5204(5) 0.3052(4) 0.3166(4) 0.0491(14) Uani 1 1 d . . .
C9 C 0.5088(6) 0.2504(5) 0.2389(4) 0.0598(16) Uani 1 1 d . . .
C10 C 0.6112(8) 0.2177(5) 0.1612(5) 0.085(2) Uani 1 1 d . . .
H10 H 0.6001 0.1813 0.1093 0.102 Uiso 1 1 calc R . .
C12 C 0.7495(8) 0.2924(7) 0.2381(8) 0.103(3) Uani 1 1 d . . .
H12 H 0.8323 0.3054 0.2380 0.123 Uiso 1 1 calc R . .
C13 C 0.6438(6) 0.3249(5) 0.3141(5) 0.0714(19) Uani 1 1 d . . .
H13 H 0.6561 0.3615 0.3655 0.086 Uiso 1 1 calc R . .
C18 C 0.9280(5) 0.7660(6) 0.0824(4) 0.0681(19) Uani 1 1 d . . .
H18A H 0.9744 0.6865 0.0892 0.082 Uiso 1 1 calc R . .
H18B H 0.9507 0.7853 0.0164 0.082 Uiso 1 1 calc R . .
C21 C 0.7443(5) 0.6792(5) 0.0662(4) 0.0519(14) Uani 1 1 d . . .
C22 C 0.7796(7) 0.6551(6) -0.0290(5) 0.0720(19) Uani 1 1 d . . .
C23 C 0.7592(8) 0.5632(7) -0.0710(5) 0.086(2) Uani 1 1 d . . .
H23 H 0.7860 0.5496 -0.1358 0.103 Uiso 1 1 calc R . .
C24 C 0.6973(9) 0.4928(7) -0.0120(6) 0.087(2) Uani 1 1 d . . .
C25 C 0.6543(7) 0.5119(6) 0.0825(5) 0.077(2) Uani 1 1 d . . .
H25 H 0.6083 0.4641 0.1199 0.093 Uiso 1 1 calc R . .
C26 C 0.6804(6) 0.6039(5) 0.1214(4) 0.0600(16) Uani 1 1 d . . .
H26 H 0.6547 0.6161 0.1863 0.072 Uiso 1 1 calc R . .
C27 C 0.0180(5) 1.1382(4) 0.4549(4) 0.0474(14) Uani 1 1 d . . .
C11 C 0.7290(10) 0.2409(7) 0.1636(7) 0.105(3) Uani 1 1 d . . .
Cl1 Cl 0.1050(2) 0.45686(19) 0.65643(14) 0.0850(6) Uani 1 1 d . . .
O3 O 0.0852(9) 0.5643(6) 0.6171(6) 0.204(4) Uani 1 1 d . . .
O5 O 0.2449(5) 0.4124(6) 0.6434(4) 0.127(2) Uani 1 1 d . . .
O6 O 0.0418(7) 0.4566(7) 0.7486(4) 0.165(3) Uani 1 1 d . . .
O4 O 0.0575(8) 0.3857(9) 0.6031(6) 0.203(4) Uani 1 1 d . . .
N10 N 0.9731(4) 0.8387(5) 0.1381(4) 0.0616(14) Uani 1 1 d . . .
C20 C 1.0337(5) 0.8106(5) 0.2089(4) 0.0573(16) Uani 1 1 d . . .
H20 H 1.0565 0.7368 0.2321 0.069 Uiso 1 1 calc R . .
N11 N 0.9538(5) 0.9518(5) 0.1231(4) 0.0774(16) Uani 1 1 d . . .
N4 N 0.4946(4) 0.1573(4) 0.4802(3) 0.0442(11) Uani 1 1 d . . .
N5 N 0.5861(5) 0.0748(4) 0.4228(3) 0.0517(12) Uani 1 1 d . . .
C7 C 0.5381(6) 0.1697(5) 0.5567(4) 0.0506(14) Uani 1 1 d . . .
H7 H 0.4921 0.2219 0.6055 0.061 Uiso 1 1 calc R . .
N12 N 1.0575(4) 0.9016(4) 0.2421(3) 0.0570(13) Uani 1 1 d . . .
C19 C 1.0056(6) 0.9850(6) 0.1869(5) 0.076(2) Uani 1 1 d . . .
H19 H 1.0067 1.0612 0.1938 0.092 Uiso 1 1 calc R . .
N6 N 0.6555(5) 0.0980(4) 0.5542(3) 0.0547(12) Uani 1 1 d . . .
C6 C 0.6787(6) 0.0417(5) 0.4713(4) 0.0545(15) Uani 1 1 d . . .
H6 H 0.7553 -0.0167 0.4502 0.065 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 N13 2.290(5) 2_576 ?
Cd1 N12 2.341(5) 1_455 ?
Cd1 N6 2.347(5) 2_666 ?
Cd1 N1 2.381(4) . ?
Cd1 N7 2.384(4) . ?
Cd1 S1 2.6869(15) . ?
S1 C27 1.638(6) . ?
F1 C9 1.353(7) . ?
F2 C11 1.367(8) . ?
F3 C22 1.362(8) . ?
F4 C24 1.372(8) . ?
O1 C4 1.424(6) . ?
O1 H1W 0.8200 . ?
O2 C17 1.416(6) . ?
O2 H2W 0.8200 . ?
N1 C2 1.321(7) . ?
N1 C1 1.332(6) . ?
N3 C2 1.323(6) . ?
N3 N2 1.348(6) . ?
N3 C3 1.458(6) . ?
N2 C1 1.306(7) . ?
N7 C15 1.320(6) . ?
N7 C14 1.359(7) . ?
N8 C14 1.306(6) . ?
N8 N9 1.357(6) . ?
N9 C15 1.327(6) . ?
N9 C16 1.457(6) . ?
N13 C27 1.137(6) . ?
N13 Cd1 2.290(5) 2_576 ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 C4 1.537(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.513(7) . ?
C4 C5 1.548(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.532(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.532(8) . ?
C17 C18 1.538(7) . ?
C5 N4 1.444(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 C9 1.372(8) . ?
C8 C13 1.381(8) . ?
C9 C10 1.375(8) . ?
C10 C11 1.355(12) . ?
C10 H10 0.9300 . ?
C12 C11 1.351(12) . ?
C12 C13 1.377(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C18 N10 1.445(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 C22 1.374(8) . ?
C21 C26 1.392(8) . ?
C22 C23 1.368(9) . ?
C23 C24 1.364(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(9) . ?
C25 C26 1.376(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Cl1 O6 1.360(5) . ?
Cl1 O3 1.378(7) . ?
Cl1 O5 1.416(5) . ?
Cl1 O4 1.425(7) . ?
N10 C20 1.318(7) . ?
N10 N11 1.340(7) . ?
C20 N12 1.315(7) . ?
C20 H20 0.9300 . ?
N11 C19 1.298(8) . ?
N4 C7 1.319(6) . ?
N4 N5 1.358(6) . ?
N5 C6 1.304(7) . ?
C7 N6 1.317(6) . ?
C7 H7 0.9300 . ?
N12 C19 1.343(7) . ?
N12 Cd1 2.341(5) 1_655 ?
C19 H19 0.9300 . ?
N6 C6 1.350(7) . ?
N6 Cd1 2.347(5) 2_666 ?
C6 H6 0.9300 . ?

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
N13 Cd1 N12 92.40(19) 2_576 1_455 ?
N13 Cd1 N6 88.46(19) 2_576 2_666 ?
N12 Cd1 N6 177.38(17) 1_455 2_666 ?
N13 Cd1 N1 84.18(16) 2_576 . ?
N12 Cd1 N1 88.94(16) 1_455 . ?
N6 Cd1 N1 88.68(15) 2_666 . ?
N13 Cd1 N7 171.04(16) 2_576 . ?
N12 Cd1 N7 85.04(16) 1_455 . ?
N6 Cd1 N7 93.74(16) 2_666 . ?
N1 Cd1 N7 87.19(15) . . ?
N13 Cd1 S1 100.85(12) 2_576 . ?
N12 Cd1 S1 89.72(13) 1_455 . ?
N6 Cd1 S1 92.55(12) 2_666 . ?
N1 Cd1 S1 174.85(11) . . ?
N7 Cd1 S1 87.74(11) . . ?
C27 S1 Cd1 92.59(18) . . ?
C4 O1 H1W 109.5 . . ?
C17 O2 H2W 109.5 . . ?
C2 N1 C1 101.6(5) . . ?
C2 N1 Cd1 127.6(4) . . ?
C1 N1 Cd1 129.3(4) . . ?
C2 N3 N2 109.3(4) . . ?
C2 N3 C3 129.9(5) . . ?
N2 N3 C3 120.8(4) . . ?
C1 N2 N3 102.0(4) . . ?
C15 N7 C14 102.1(5) . . ?
C15 N7 Cd1 126.9(4) . . ?
C14 N7 Cd1 128.8(4) . . ?
C14 N8 N9 102.1(4) . . ?
C15 N9 N8 110.0(4) . . ?
C15 N9 C16 128.1(5) . . ?
N8 N9 C16 121.3(4) . . ?
C27 N13 Cd1 162.5(5) . 2_576 ?
N1 C2 N3 110.9(5) . . ?
N1 C2 H2 124.5 . . ?
N3 C2 H2 124.5 . . ?
N2 C1 N1 116.2(5) . . ?
N2 C1 H1 121.9 . . ?
N1 C1 H1 121.9 . . ?
N3 C3 C4 111.5(4) . . ?
N3 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O1 C4 C8 107.1(4) . . ?
O1 C4 C3 109.1(4) . . ?
C8 C4 C3 113.9(4) . . ?
O1 C4 C5 109.1(4) . . ?
C8 C4 C5 110.6(4) . . ?
C3 C4 C5 107.1(4) . . ?
N8 C14 N7 115.4(5) . . ?
N8 C14 H14 122.3 . . ?
N7 C14 H14 122.3 . . ?
N7 C15 N9 110.5(5) . . ?
N7 C15 H15 124.8 . . ?
N9 C15 H15 124.8 . . ?
N9 C16 C17 110.9(4) . . ?
N9 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O2 C17 C21 111.4(5) . . ?
O2 C17 C16 104.3(4) . . ?
C21 C17 C16 111.2(4) . . ?
O2 C17 C18 110.3(4) . . ?
C21 C17 C18 108.3(5) . . ?
C16 C17 C18 111.3(5) . . ?
N4 C5 C4 110.4(4) . . ?
N4 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C9 C8 C13 116.1(6) . . ?
C9 C8 C4 122.0(5) . . ?
C13 C8 C4 121.8(6) . . ?
F1 C9 C8 119.9(5) . . ?
F1 C9 C10 116.6(7) . . ?
C8 C9 C10 123.5(7) . . ?
C11 C10 C9 116.9(8) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
C11 C12 C13 117.9(8) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C8 122.2(8) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
N10 C18 C17 112.6(5) . . ?
N10 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N10 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C22 C21 C26 115.5(6) . . ?
C22 C21 C17 123.7(6) . . ?
C26 C21 C17 120.7(5) . . ?
F3 C22 C23 117.3(6) . . ?
F3 C22 C21 117.8(6) . . ?
C23 C22 C21 125.0(7) . . ?
C24 C23 C22 115.9(7) . . ?
C24 C23 H23 122.1 . . ?
C22 C23 H23 122.1 . . ?
C25 C24 C23 123.4(7) . . ?
C25 C24 F4 118.1(8) . . ?
C23 C24 F4 118.5(8) . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 121.9(6) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
N13 C27 S1 178.0(6) . . ?
C12 C11 C10 123.3(8) . . ?
C12 C11 F2 119.6(10) . . ?
C10 C11 F2 117.1(11) . . ?
O6 Cl1 O3 113.9(5) . . ?
O6 Cl1 O5 112.0(4) . . ?
O3 Cl1 O5 106.5(5) . . ?
O6 Cl1 O4 109.0(5) . . ?
O3 Cl1 O4 107.8(6) . . ?
O5 Cl1 O4 107.4(5) . . ?
C20 N10 N11 109.7(5) . . ?
C20 N10 C18 128.7(6) . . ?
N11 N10 C18 121.5(5) . . ?
N12 C20 N10 110.5(6) . . ?
N12 C20 H20 124.7 . . ?
N10 C20 H20 124.7 . . ?
C19 N11 N10 102.5(5) . . ?
C7 N4 N5 109.7(4) . . ?
C7 N4 C5 127.7(5) . . ?
N5 N4 C5 122.2(4) . . ?
C6 N5 N4 102.1(4) . . ?
N6 C7 N4 110.7(5) . . ?
N6 C7 H7 124.7 . . ?
N4 C7 H7 124.7 . . ?
C20 N12 C19 101.9(5) . . ?
C20 N12 Cd1 127.5(4) . 1_655 ?
C19 N12 Cd1 129.2(4) . 1_655 ?
N11 C19 N12 115.3(6) . . ?
N11 C19 H19 122.3 . . ?
N12 C19 H19 122.3 . . ?
C7 N6 C6 102.3(5) . . ?
C7 N6 Cd1 128.1(4) . 2_666 ?
C6 N6 Cd1 128.8(4) . 2_666 ?
N5 C6 N6 115.3(5) . . ?
N5 C6 H6 122.4 . . ?
N6 C6 H6 122.4 . . ?

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
N13 Cd1 S1 C27 10.0(2) 2_576 . . . ?
N12 Cd1 S1 C27 102.3(2) 1_455 . . . ?
N6 Cd1 S1 C27 -79.0(2) 2_666 . . . ?
N7 Cd1 S1 C27 -172.6(2) . . . . ?
N13 Cd1 N1 C2 -7.7(5) 2_576 . . . ?
N12 Cd1 N1 C2 -100.2(5) 1_455 . . . ?
N6 Cd1 N1 C2 80.9(5) 2_666 . . . ?
N7 Cd1 N1 C2 174.7(5) . . . . ?
N13 Cd1 N1 C1 155.6(5) 2_576 . . . ?
N12 Cd1 N1 C1 63.0(5) 1_455 . . . ?
N6 Cd1 N1 C1 -115.9(5) 2_666 . . . ?
N7 Cd1 N1 C1 -22.0(5) . . . . ?
C2 N3 N2 C1 0.8(6) . . . . ?
C3 N3 N2 C1 -179.0(5) . . . . ?
N12 Cd1 N7 C15 177.2(4) 1_455 . . . ?
N6 Cd1 N7 C15 -5.2(4) 2_666 . . . ?
N1 Cd1 N7 C15 -93.6(4) . . . . ?
S1 Cd1 N7 C15 87.3(4) . . . . ?
N12 Cd1 N7 C14 -23.0(4) 1_455 . . . ?
N6 Cd1 N7 C14 154.6(4) 2_666 . . . ?
N1 Cd1 N7 C14 66.2(4) . . . . ?
S1 Cd1 N7 C14 -112.9(4) . . . . ?
C14 N8 N9 C15 0.5(5) . . . . ?
C14 N8 N9 C16 172.1(5) . . . . ?
C1 N1 C2 N3 0.2(6) . . . . ?
Cd1 N1 C2 N3 167.0(3) . . . . ?
N2 N3 C2 N1 -0.6(6) . . . . ?
C3 N3 C2 N1 179.1(5) . . . . ?
N3 N2 C1 N1 -0.7(7) . . . . ?
C2 N1 C1 N2 0.4(7) . . . . ?
Cd1 N1 C1 N2 -166.1(4) . . . . ?
C2 N3 C3 C4 -104.6(6) . . . . ?
N2 N3 C3 C4 75.2(6) . . . . ?
N3 C3 C4 O1 55.4(6) . . . . ?
N3 C3 C4 C8 -64.2(6) . . . . ?
N3 C3 C4 C5 173.3(4) . . . . ?
N9 N8 C14 N7 -1.1(6) . . . . ?
C15 N7 C14 N8 1.3(6) . . . . ?
Cd1 N7 C14 N8 -162.3(4) . . . . ?
C14 N7 C15 N9 -0.9(6) . . . . ?
Cd1 N7 C15 N9 163.1(3) . . . . ?
N8 N9 C15 N7 0.3(6) . . . . ?
C16 N9 C15 N7 -170.7(5) . . . . ?
C15 N9 C16 C17 77.2(7) . . . . ?
N8 N9 C16 C17 -92.8(6) . . . . ?
N9 C16 C17 O2 -58.3(6) . . . . ?
N9 C16 C17 C21 62.0(6) . . . . ?
N9 C16 C17 C18 -177.2(4) . . . . ?
O1 C4 C5 N4 -58.8(5) . . . . ?
C8 C4 C5 N4 58.7(6) . . . . ?
C3 C4 C5 N4 -176.7(4) . . . . ?
O1 C4 C8 C9 -175.2(5) . . . . ?
C3 C4 C8 C9 -54.5(7) . . . . ?
C5 C4 C8 C9 66.1(6) . . . . ?
O1 C4 C8 C13 8.3(7) . . . . ?
C3 C4 C8 C13 128.9(5) . . . . ?
C5 C4 C8 C13 -110.5(6) . . . . ?
C13 C8 C9 F1 178.5(5) . . . . ?
C4 C8 C9 F1 1.7(8) . . . . ?
C13 C8 C9 C10 -1.1(9) . . . . ?
C4 C8 C9 C10 -177.9(5) . . . . ?
F1 C9 C10 C11 -179.0(6) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C11 C12 C13 C8 0.9(11) . . . . ?
C9 C8 C13 C12 0.4(9) . . . . ?
C4 C8 C13 C12 177.1(6) . . . . ?
O2 C17 C18 N10 -44.5(7) . . . . ?
C21 C17 C18 N10 -166.6(5) . . . . ?
C16 C17 C18 N10 70.8(7) . . . . ?
O2 C17 C21 C22 -176.5(5) . . . . ?
C16 C17 C21 C22 67.6(7) . . . . ?
C18 C17 C21 C22 -55.0(7) . . . . ?
O2 C17 C21 C26 0.9(7) . . . . ?
C16 C17 C21 C26 -115.0(6) . . . . ?
C18 C17 C21 C26 122.4(6) . . . . ?
C26 C21 C22 F3 178.0(5) . . . . ?
C17 C21 C22 F3 -4.5(9) . . . . ?
C26 C21 C22 C23 -1.6(10) . . . . ?
C17 C21 C22 C23 175.9(6) . . . . ?
F3 C22 C23 C24 -178.6(7) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C22 C23 C24 C25 1.6(12) . . . . ?
C22 C23 C24 F4 -178.9(7) . . . . ?
C23 C24 C25 C26 -3.4(12) . . . . ?
F4 C24 C25 C26 177.1(6) . . . . ?
C24 C25 C26 C21 2.6(10) . . . . ?
C22 C21 C26 C25 -0.3(9) . . . . ?
C17 C21 C26 C25 -177.8(5) . . . . ?
C13 C12 C11 C10 -1.5(13) . . . . ?
C13 C12 C11 F2 177.8(6) . . . . ?
C9 C10 C11 C12 0.8(12) . . . . ?
C9 C10 C11 F2 -178.5(6) . . . . ?
C17 C18 N10 C20 101.8(7) . . . . ?
C17 C18 N10 N11 -76.8(7) . . . . ?
N11 N10 C20 N12 -0.6(7) . . . . ?
C18 N10 C20 N12 -179.3(5) . . . . ?
C20 N10 N11 C19 0.3(7) . . . . ?
C18 N10 N11 C19 179.0(5) . . . . ?
C4 C5 N4 C7 82.4(6) . . . . ?
C4 C5 N4 N5 -89.8(6) . . . . ?
C7 N4 N5 C6 1.2(6) . . . . ?
C5 N4 N5 C6 174.6(5) . . . . ?
N5 N4 C7 N6 -0.6(6) . . . . ?
C5 N4 C7 N6 -173.6(5) . . . . ?
N10 C20 N12 C19 0.6(7) . . . . ?
N10 C20 N12 Cd1 -166.7(4) . . . 1_655 ?
N10 N11 C19 N12 0.1(8) . . . . ?
C20 N12 C19 N11 -0.5(8) . . . . ?
Cd1 N12 C19 N11 166.6(4) 1_655 . . . ?
N4 C7 N6 C6 -0.3(6) . . . . ?
N4 C7 N6 Cd1 169.6(3) . . . 2_666 ?
N4 N5 C6 N6 -1.4(7) . . . . ?
C7 N6 C6 N5 1.1(7) . . . . ?
Cd1 N6 C6 N5 -168.7(4) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.084

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 739810'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cd F4 N14 O5 S'
_chemical_formula_weight         845.06

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'
F F 0.0171 0.0103 '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                   10.693(6)
_cell_length_b                   12.064(7)
_cell_length_c                   14.206(8)
_cell_angle_alpha                87.859(7)
_cell_angle_beta                 77.101(7)
_cell_angle_gamma                74.224(7)
_cell_volume                     1718.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4053
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.45

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9464
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.20
_reflns_number_total             6081
_reflns_number_gt                5098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_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)+(0.0455P)²+0.5943P] 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         6081
_refine_ls_number_parameters     470
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.086
_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 0.19890(2) 0.400250(17) 0.342546(16) 0.04971(9) Uani 1 1 d . . .
N1 N 0.3460(3) 0.3981(2) 0.44246(19) 0.0590(7) Uani 1 1 d U . .
N2 N 0.4171(3) 0.42538(19) 0.57412(18) 0.0527(6) Uani 1 1 d . . .
N3 N 0.5104(2) 0.34395(19) 0.51410(16) 0.0463(5) Uani 1 1 d . . .
N4 N 0.7168(2) -0.01524(19) 0.65800(17) 0.0479(5) Uani 1 1 d . . .
N5 N 0.6428(3) -0.0232(2) 0.74741(19) 0.0624(7) Uani 1 1 d . . .
N6 N 0.7240(3) -0.1955(2) 0.67382(18) 0.0522(6) Uani 1 1 d . . .
N7 N 0.3615(2) 0.4147(2) 0.20120(19) 0.0542(6) Uani 1 1 d . . .
N8 N 0.4881(3) 0.3715(2) 0.05187(19) 0.0609(7) Uani 1 1 d . . .
N9 N 0.5575(2) 0.4028(2) 0.11077(18) 0.0514(6) Uani 1 1 d . . .
N10 N 0.9749(3) 0.3331(3) 0.1348(2) 0.0639(7) Uani 1 1 d U . .
N11 N 0.9556(4) 0.4466(3) 0.1175(3) 0.0892(10) Uani 1 1 d U . .
N12 N 1.0616(3) 0.3978(2) 0.2369(2) 0.0636(7) Uani 1 1 d . . .
N13 N 0.0462(3) 0.3610(2) 0.4716(3) 0.0842(10) Uani 1 1 d U . .
N14 N 0.9087(4) 0.0502(3) 0.3384(3) 0.0834(9) Uani 1 1 d . . .
C1 C 0.3208(3) 0.4546(3) 0.5278(2) 0.0574(8) Uani 1 1 d . . .
H1 H 0.2412 0.5100 0.5517 0.069 Uiso 1 1 calc R . .
C2 C 0.4662(3) 0.3285(3) 0.4374(2) 0.0544(7) Uani 1 1 d . . .
H2 H 0.5130 0.2761 0.3871 0.065 Uiso 1 1 calc R . .
C3 C 0.6292(3) 0.2765(2) 0.5439(2) 0.0469(6) Uani 1 1 d . . .
H3B H 0.6490 0.3194 0.5924 0.056 Uiso 1 1 calc R . .
H3A H 0.7044 0.2613 0.4889 0.056 Uiso 1 1 calc R . .
C4 C 0.6073(3) 0.1616(2) 0.5855(2) 0.0442(6) Uani 1 1 d . . .
C5 C 0.7311(3) 0.0956(2) 0.6215(2) 0.0524(7) Uani 1 1 d . . .
H5A H 0.8092 0.0842 0.5689 0.063 Uiso 1 1 calc R . .
H5B H 0.7434 0.1403 0.6724 0.063 Uiso 1 1 calc R . .
C6 C 0.6514(3) -0.1331(3) 0.7523(2) 0.0581(8) Uani 1 1 d . . .
H6 H 0.6099 -0.1655 0.8067 0.070 Uiso 1 1 calc R . .
C7 C 0.7640(3) -0.1180(2) 0.6157(2) 0.0554(8) Uani 1 1 d . . .
H7 H 0.8177 -0.1337 0.5539 0.066 Uiso 1 1 calc R . .
C8 C 0.4790(3) 0.1849(2) 0.6617(2) 0.0531(7) Uani 1 1 d . . .
C9 C 0.4619(4) 0.2456(3) 0.7440(3) 0.0773(11) Uani 1 1 d . . .
C10 C 0.3417(7) 0.2735(4) 0.8128(4) 0.120(2) Uani 1 1 d . . .
H10 H 0.3303 0.3153 0.8692 0.144 Uiso 1 1 calc R . .
C11 C 0.2399(6) 0.2344(5) 0.7911(5) 0.119(3) Uani 1 1 d . . .
C12 C 0.2504(5) 0.1770(5) 0.7117(5) 0.121(2) Uani 1 1 d . . .
H12 H 0.1784 0.1546 0.7002 0.146 Uiso 1 1 calc R . .
C13 C 0.3705(3) 0.1508(3) 0.6459(3) 0.0775(11) Uani 1 1 d . . .
H13 H 0.3797 0.1095 0.5896 0.093 Uiso 1 1 calc R . .
C14 C 0.3724(3) 0.3800(3) 0.1095(2) 0.0569(8) Uani 1 1 d . . .
H14 H 0.3025 0.3633 0.0892 0.068 Uiso 1 1 calc R . .
C15 C 0.4815(3) 0.4284(2) 0.1978(2) 0.0522(7) Uani 1 1 d . . .
H15 H 0.5080 0.4528 0.2496 0.063 Uiso 1 1 calc R . .
C16 C 0.7000(3) 0.3890(3) 0.0804(2) 0.0611(8) Uani 1 1 d . . .
H16B H 0.7226 0.4512 0.1082 0.073 Uiso 1 1 calc R . .
H16A H 0.7245 0.3931 0.0106 0.073 Uiso 1 1 calc R . .
C17 C 0.7781(3) 0.2737(3) 0.1123(2) 0.0548(7) Uani 1 1 d . . .
C18 C 0.9291(3) 0.2578(4) 0.0813(3) 0.0754(10) Uani 1 1 d . . .
H18B H 0.9751 0.1784 0.0907 0.091 Uiso 1 1 calc R . .
H18A H 0.9521 0.2731 0.0130 0.091 Uiso 1 1 calc R . .
C19 C 1.0093(4) 0.4806(3) 0.1804(3) 0.0849(13) Uani 1 1 d . . .
H19 H 1.0113 0.5566 0.1859 0.102 Uiso 1 1 calc R . .
C20 C 1.0365(3) 0.3066(3) 0.2063(3) 0.0632(9) Uani 1 1 d . . .
H20 H 1.0592 0.2334 0.2315 0.076 Uiso 1 1 calc R . .
C21 C 0.7474(3) 0.1726(3) 0.0702(2) 0.0544(7) Uani 1 1 d . . .
C22 C 0.7805(4) 0.1470(4) -0.0276(2) 0.0737(10) Uani 1 1 d . . .
C23 C 0.7605(5) 0.0529(4) -0.0670(3) 0.0890(13) Uani 1 1 d . . .
H23 H 0.7873 0.0366 -0.1331 0.107 Uiso 1 1 calc R . .
C24 C 0.7000(5) -0.0156(4) -0.0055(3) 0.0853(12) Uani 1 1 d . . .
C25 C 0.6589(4) 0.0067(3) 0.0909(3) 0.0742(10) Uani 1 1 d . . .
H25 H 0.6138 -0.0394 0.1309 0.089 Uiso 1 1 calc R . .
C26 C 0.6854(3) 0.0993(3) 0.1281(2) 0.0607(8) Uani 1 1 d . . .
H26 H 0.6609 0.1131 0.1945 0.073 Uiso 1 1 calc R . .
C27 C -0.0213(3) 0.3630(2) 0.5471(3) 0.0524(7) Uani 1 1 d . . .
O1 O 0.5929(2) 0.09516(17) 0.51065(16) 0.0626(6) Uani 1 1 d D . .
H1W H 0.6419 0.0806 0.4567 0.094 Uiso 1 1 d RD . .
O2 O 0.7378(2) 0.27915(19) 0.21416(15) 0.0600(5) Uani 1 1 d . . .
H2W H 0.7775 0.2196 0.2363 0.090 Uiso 1 1 calc R . .
O3 O 0.7918(3) 0.1099(3) 0.3466(2) 0.1033(10) Uani 1 1 d . . .
O4 O 0.9329(4) -0.0202(4) 0.4006(3) 0.1397(15) Uani 1 1 d . . .
O5 O 0.9946(4) 0.0566(3) 0.2677(3) 0.1205(12) Uani 1 1 d . . .
S1 S -0.11996(9) 0.36714(7) 0.65229(6) 0.0591(2) Uani 1 1 d . . .
F1 F 0.8364(3) 0.2184(3) -0.08898(15) 0.1067(9) Uani 1 1 d . . .
F2 F 0.6805(4) -0.1096(2) -0.0422(2) 0.1313(12) Uani 1 1 d . . .
F3 F 0.1236(4) 0.2599(3) 0.8598(3) 0.201(2) Uani 1 1 d U . .
F4 F 0.5641(3) 0.2827(2) 0.76153(15) 0.1020(8) Uani 1 1 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
Cd1 N13 2.295(3) . ?
Cd1 N12 2.328(3) 1_455 ?
Cd1 N1 2.337(3) . ?
Cd1 N7 2.380(3) . ?
Cd1 N6 2.385(3) 2_656 ?
Cd1 S1 2.7006(17) 2_566 ?
N1 C2 1.318(4) . ?
N1 C1 1.350(4) . ?
N2 C1 1.306(4) . ?
N2 N3 1.355(3) . ?
N3 C2 1.318(4) . ?
N3 C3 1.451(4) . ?
N4 C7 1.317(4) . ?
N4 N5 1.354(4) . ?
N4 C5 1.451(4) . ?
N5 C6 1.304(4) . ?
N6 C7 1.319(4) . ?
N6 C6 1.331(4) . ?
N6 Cd1 2.385(3) 2_656 ?
N7 C15 1.328(4) . ?
N7 C14 1.354(4) . ?
N8 C14 1.303(4) . ?
N8 N9 1.359(4) . ?
N9 C15 1.314(4) . ?
N9 C16 1.452(4) . ?
N10 C20 1.314(4) . ?
N10 N11 1.351(4) . ?
N10 C18 1.450(4) . ?
N11 C19 1.296(5) . ?
N12 C20 1.312(4) . ?
N12 C19 1.338(4) . ?
N12 Cd1 2.328(3) 1_655 ?
N13 C27 1.149(4) . ?
N14 O5 1.217(4) . ?
N14 O4 1.223(5) . ?
N14 O3 1.244(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.542(4) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 O1 1.415(3) . ?
C4 C8 1.511(4) . ?
C4 C5 1.532(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.353(5) . ?
C8 C13 1.396(5) . ?
C9 F4 1.361(5) . ?
C9 C10 1.396(6) . ?
C10 C11 1.393(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.314(8) . ?
C11 F3 1.365(5) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.526(5) . ?
C16 H16B 0.9700 . ?
C16 H16A 0.9700 . ?
C17 O2 1.413(4) . ?
C17 C21 1.520(4) . ?
C17 C18 1.537(5) . ?
C18 H18B 0.9700 . ?
C18 H18A 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.380(5) . ?
C21 C26 1.385(4) . ?
C22 F1 1.361(4) . ?
C22 C23 1.371(5) . ?
C23 C24 1.361(6) . ?
C23 H23 0.9300 . ?
C24 F2 1.349(4) . ?
C24 C25 1.354(5) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 S1 1.620(4) . ?
O1 H1W 0.8209 . ?
O2 H2W 0.8200 . ?
S1 Cd1 2.7006(17) 2_566 ?

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
N13 Cd1 N12 91.79(13) . 1_455 ?
N13 Cd1 N1 90.49(13) . . ?
N12 Cd1 N1 177.10(10) 1_455 . ?
N13 Cd1 N7 172.15(9) . . ?
N12 Cd1 N7 85.45(11) 1_455 . ?
N1 Cd1 N7 92.06(11) . . ?
N13 Cd1 N6 83.24(10) . 2_656 ?
N12 Cd1 N6 88.66(9) 1_455 2_656 ?
N1 Cd1 N6 89.83(9) . 2_656 ?
N7 Cd1 N6 89.35(9) . 2_656 ?
N13 Cd1 S1 100.54(8) . 2_566 ?
N12 Cd1 S1 89.68(7) 1_455 2_566 ?
N1 Cd1 S1 91.66(7) . 2_566 ?
N7 Cd1 S1 86.81(6) . 2_566 ?
N6 Cd1 S1 175.93(6) 2_656 2_566 ?
C2 N1 C1 102.8(3) . . ?
C2 N1 Cd1 128.3(2) . . ?
C1 N1 Cd1 128.1(2) . . ?
C1 N2 N3 102.4(2) . . ?
C2 N3 N2 109.9(3) . . ?
C2 N3 C3 128.6(3) . . ?
N2 N3 C3 120.9(2) . . ?
C7 N4 N5 109.6(2) . . ?
C7 N4 C5 129.8(3) . . ?
N5 N4 C5 120.6(2) . . ?
C6 N5 N4 102.3(2) . . ?
C7 N6 C6 103.0(3) . . ?
C7 N6 Cd1 128.3(2) . 2_656 ?
C6 N6 Cd1 127.5(2) . 2_656 ?
C15 N7 C14 102.2(3) . . ?
C15 N7 Cd1 126.7(2) . . ?
C14 N7 Cd1 128.8(2) . . ?
C14 N8 N9 102.5(3) . . ?
C15 N9 N8 109.9(2) . . ?
C15 N9 C16 127.9(3) . . ?
N8 N9 C16 121.5(3) . . ?
C20 N10 N11 109.4(3) . . ?
C20 N10 C18 128.0(3) . . ?
N11 N10 C18 122.6(3) . . ?
C19 N11 N10 102.6(3) . . ?
C20 N12 C19 102.7(3) . . ?
C20 N12 Cd1 126.5(2) . 1_655 ?
C19 N12 Cd1 129.9(2) . 1_655 ?
C27 N13 Cd1 162.3(3) . . ?
O5 N14 O4 121.0(4) . . ?
O5 N14 O3 120.9(4) . . ?
O4 N14 O3 117.9(4) . . ?
N2 C1 N1 114.7(3) . . ?
N2 C1 H1 122.7 . . ?
N1 C1 H1 122.7 . . ?
N3 C2 N1 110.2(3) . . ?
N3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
N3 C3 C4 109.8(2) . . ?
N3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
H3B C3 H3A 108.2 . . ?
O1 C4 C8 107.3(2) . . ?
O1 C4 C5 108.3(2) . . ?
C8 C4 C5 114.3(2) . . ?
O1 C4 C3 108.7(2) . . ?
C8 C4 C3 109.7(2) . . ?
C5 C4 C3 108.6(2) . . ?
N4 C5 C4 110.4(2) . . ?
N4 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N5 C6 N6 115.0(3) . . ?
N5 C6 H6 122.5 . . ?
N6 C6 H6 122.5 . . ?
N4 C7 N6 110.1(3) . . ?
N4 C7 H7 125.0 . . ?
N6 C7 H7 125.0 . . ?
C9 C8 C13 117.8(3) . . ?
C9 C8 C4 121.7(3) . . ?
C13 C8 C4 120.4(3) . . ?
C8 C9 F4 119.8(3) . . ?
C8 C9 C10 122.6(5) . . ?
F4 C9 C10 117.6(4) . . ?
C11 C10 C9 115.4(5) . . ?
C11 C10 H10 122.3 . . ?
C9 C10 H10 122.3 . . ?
C12 C11 F3 120.5(7) . . ?
C12 C11 C10 124.5(5) . . ?
F3 C11 C10 115.0(7) . . ?
C11 C12 C13 118.3(6) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
N8 C14 N7 115.0(3) . . ?
N8 C14 H14 122.5 . . ?
N7 C14 H14 122.5 . . ?
N9 C15 N7 110.5(3) . . ?
N9 C15 H15 124.8 . . ?
N7 C15 H15 124.8 . . ?
N9 C16 C17 110.8(2) . . ?
N9 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N9 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
H16B C16 H16A 108.1 . . ?
O2 C17 C21 111.4(3) . . ?
O2 C17 C16 104.4(3) . . ?
C21 C17 C16 111.9(3) . . ?
O2 C17 C18 110.0(3) . . ?
C21 C17 C18 107.7(3) . . ?
C16 C17 C18 111.6(3) . . ?
N10 C18 C17 112.7(3) . . ?
N10 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
N10 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
H18B C18 H18A 107.8 . . ?
N11 C19 N12 114.9(3) . . ?
N11 C19 H19 122.6 . . ?
N12 C19 H19 122.6 . . ?
N12 C20 N10 110.4(3) . . ?
N12 C20 H20 124.8 . . ?
N10 C20 H20 124.8 . . ?
C22 C21 C26 115.5(3) . . ?
C22 C21 C17 122.5(3) . . ?
C26 C21 C17 121.9(3) . . ?
F1 C22 C23 117.6(3) . . ?
F1 C22 C21 118.6(3) . . ?
C23 C22 C21 123.7(4) . . ?
C24 C23 C22 117.2(4) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
F2 C24 C25 118.9(4) . . ?
F2 C24 C23 118.5(4) . . ?
C25 C24 C23 122.6(4) . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N13 C27 S1 178.4(3) . . ?
C4 O1 H1W 127.1 . . ?
C17 O2 H2W 109.5 . . ?
C27 S1 Cd1 92.37(10) . 2_566 ?

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
N13 Cd1 N1 C2 117.9(3) . . . . ?
N7 Cd1 N1 C2 -54.6(3) . . . . ?
N6 Cd1 N1 C2 34.7(3) 2_656 . . . ?
S1 Cd1 N1 C2 -141.5(3) 2_566 . . . ?
N13 Cd1 N1 C1 -50.2(3) . . . . ?
N7 Cd1 N1 C1 137.3(3) . . . . ?
N6 Cd1 N1 C1 -133.4(3) 2_656 . . . ?
S1 Cd1 N1 C1 50.4(3) 2_566 . . . ?
C1 N2 N3 C2 -0.4(3) . . . . ?
C1 N2 N3 C3 -171.9(2) . . . . ?
C7 N4 N5 C6 0.1(3) . . . . ?
C5 N4 N5 C6 178.5(3) . . . . ?
N12 Cd1 N7 C15 175.4(2) 1_455 . . . ?
N1 Cd1 N7 C15 -6.0(2) . . . . ?
N6 Cd1 N7 C15 -95.9(2) 2_656 . . . ?
S1 Cd1 N7 C15 85.5(2) 2_566 . . . ?
N12 Cd1 N7 C14 -25.1(3) 1_455 . . . ?
N1 Cd1 N7 C14 153.4(3) . . . . ?
N6 Cd1 N7 C14 63.6(3) 2_656 . . . ?
S1 Cd1 N7 C14 -115.0(3) 2_566 . . . ?
C14 N8 N9 C15 -0.5(3) . . . . ?
C14 N8 N9 C16 170.4(3) . . . . ?
C20 N10 N11 C19 0.6(4) . . . . ?
C18 N10 N11 C19 179.3(3) . . . . ?
N12 Cd1 N13 C27 -136.4(10) 1_455 . . . ?
N1 Cd1 N13 C27 45.4(10) . . . . ?
N6 Cd1 N13 C27 135.2(10) 2_656 . . . ?
S1 Cd1 N13 C27 -46.4(10) 2_566 . . . ?
N3 N2 C1 N1 -0.2(3) . . . . ?
C2 N1 C1 N2 0.7(4) . . . . ?
Cd1 N1 C1 N2 171.2(2) . . . . ?
N2 N3 C2 N1 0.9(3) . . . . ?
C3 N3 C2 N1 171.5(3) . . . . ?
C1 N1 C2 N3 -0.9(3) . . . . ?
Cd1 N1 C2 N3 -171.37(19) . . . . ?
C2 N3 C3 C4 -74.8(4) . . . . ?
N2 N3 C3 C4 94.9(3) . . . . ?
N3 C3 C4 O1 65.6(3) . . . . ?
N3 C3 C4 C8 -51.3(3) . . . . ?
N3 C3 C4 C5 -176.8(2) . . . . ?
C7 N4 C5 C4 98.6(4) . . . . ?
N5 N4 C5 C4 -79.4(3) . . . . ?
O1 C4 C5 N4 -60.0(3) . . . . ?
C8 C4 C5 N4 59.5(3) . . . . ?
C3 C4 C5 N4 -177.8(2) . . . . ?
N4 N5 C6 N6 -0.3(4) . . . . ?
C7 N6 C6 N5 0.3(4) . . . . ?
Cd1 N6 C6 N5 168.2(2) 2_656 . . . ?
N5 N4 C7 N6 0.0(4) . . . . ?
C5 N4 C7 N6 -178.1(3) . . . . ?
C6 N6 C7 N4 -0.2(3) . . . . ?
Cd1 N6 C7 N4 -167.95(19) 2_656 . . . ?
O1 C4 C8 C9 179.1(3) . . . . ?
C5 C4 C8 C9 59.1(4) . . . . ?
C3 C4 C8 C9 -63.1(4) . . . . ?
O1 C4 C8 C13 -5.5(4) . . . . ?
C5 C4 C8 C13 -125.5(3) . . . . ?
C3 C4 C8 C13 112.4(3) . . . . ?
C13 C8 C9 F4 -178.7(3) . . . . ?
C4 C8 C9 F4 -3.1(5) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
C4 C8 C9 C10 176.4(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
F4 C9 C10 C11 179.5(4) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C9 C10 C11 F3 178.7(3) . . . . ?
F3 C11 C12 C13 -178.4(4) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C4 C8 C13 C12 -176.2(3) . . . . ?
N9 N8 C14 N7 0.2(4) . . . . ?
C15 N7 C14 N8 0.1(4) . . . . ?
Cd1 N7 C14 N8 -163.2(2) . . . . ?
N8 N9 C15 N7 0.7(3) . . . . ?
C16 N9 C15 N7 -169.6(3) . . . . ?
C14 N7 C15 N9 -0.5(3) . . . . ?
Cd1 N7 C15 N9 163.30(19) . . . . ?
C15 N9 C16 C17 76.1(4) . . . . ?
N8 N9 C16 C17 -93.1(3) . . . . ?
N9 C16 C17 O2 -61.0(3) . . . . ?
N9 C16 C17 C21 59.6(4) . . . . ?
N9 C16 C17 C18 -179.7(3) . . . . ?
C20 N10 C18 C17 102.7(4) . . . . ?
N11 N10 C18 C17 -75.8(4) . . . . ?
O2 C17 C18 N10 -44.9(4) . . . . ?
C21 C17 C18 N10 -166.4(3) . . . . ?
C16 C17 C18 N10 70.4(4) . . . . ?
N10 N11 C19 N12 0.0(5) . . . . ?
C20 N12 C19 N11 -0.6(5) . . . . ?
Cd1 N12 C19 N11 168.6(3) 1_655 . . . ?
C19 N12 C20 N10 0.9(4) . . . . ?
Cd1 N12 C20 N10 -168.8(2) 1_655 . . . ?
N11 N10 C20 N12 -1.0(4) . . . . ?
C18 N10 C20 N12 -179.7(3) . . . . ?
O2 C17 C21 C22 -178.2(3) . . . . ?
C16 C17 C21 C22 65.4(4) . . . . ?
C18 C17 C21 C22 -57.6(4) . . . . ?
O2 C17 C21 C26 1.1(4) . . . . ?
C16 C17 C21 C26 -115.3(3) . . . . ?
C18 C17 C21 C26 121.7(3) . . . . ?
C26 C21 C22 F1 177.2(3) . . . . ?
C17 C21 C22 F1 -3.5(5) . . . . ?
C26 C21 C22 C23 -3.0(6) . . . . ?
C17 C21 C22 C23 176.4(4) . . . . ?
F1 C22 C23 C24 -177.6(4) . . . . ?
C21 C22 C23 C24 2.6(7) . . . . ?
C22 C23 C24 F2 -179.2(4) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
F2 C24 C25 C26 176.7(4) . . . . ?
C23 C24 C25 C26 -3.2(7) . . . . ?
C24 C25 C26 C21 2.7(6) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
C17 C21 C26 C25 -179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.051

# Attachment 'Compound_5.cif'

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 739811'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cd Cl F4 N13 O2 S'
_chemical_formula_weight         818.50

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'
F F 0.0171 0.0103 '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'
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                   10.418(7)
_cell_length_b                   11.828(8)
_cell_length_c                   14.374(9)
_cell_angle_alpha                89.593(9)
_cell_angle_beta                 71.405(9)
_cell_angle_gamma                77.472(8)
_cell_volume                     1635.0(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2562
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.82

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8897
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.15
_reflns_number_total             5774
_reflns_number_gt                4428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_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)+(0.0890P)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         5774
_refine_ls_number_parameters     472
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.011
_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 0.84188(3) 0.58544(3) 0.60345(2) 0.03768(15) Uani 1 1 d . . 1
Cl1 Cl 0.94534(12) 0.36804(10) 0.53969(9) 0.0458(3) Uani 1 1 d . . 1
F1 F 0.3106(3) 0.7389(3) 0.2495(2) 0.0660(9) Uani 1 1 d . A 1
F2 F 0.7487(4) 0.6899(4) 0.0114(2) 0.0822(11) Uani 1 1 d . A 1
F3 F 0.3190(6) 1.0608(4) 1.0576(3) 0.1145(18) Uani 1 1 d . . 1
F4 F 0.1226(5) 0.7364(4) 1.0770(2) 0.0910(13) Uani 1 1 d . . 1
O1 O 0.4606(4) 0.9017(3) 0.4423(3) 0.0526(9) Uani 1 1 d . A 1
H1W H 0.4243 0.9078 0.5023 0.079 Uiso 1 1 calc R A 1
O2 O 0.2598(4) 0.6977(3) 0.7644(2) 0.0511(9) Uani 1 1 d . . 1
H2W H 0.2217 0.7611 0.7513 0.077 Uiso 1 1 calc R . 1
N3 N 0.5002(4) 0.6619(3) 0.4703(3) 0.0379(9) Uani 1 1 d . A 1
N2 N 0.5802(4) 0.5694(3) 0.4055(3) 0.0427(10) Uani 1 1 d . A 1
N1 N 0.6838(4) 0.6028(3) 0.5152(3) 0.0408(9) Uani 1 1 d . A 1
N4 N 0.2524(4) 1.0228(3) 0.3699(3) 0.0433(10) Uani 1 1 d . A 1
N5 N 0.3083(5) 1.0333(4) 0.2737(3) 0.0574(13) Uani 1 1 d . A 1
N6 N 0.2343(4) 1.2091(3) 0.3553(3) 0.0437(10) Uani 1 1 d . . 1
N9 N 0.4490(4) 0.5670(3) 0.8462(3) 0.0393(9) Uani 1 1 d . . 1
N8 N 0.5171(4) 0.5925(4) 0.9064(3) 0.0481(11) Uani 1 1 d . . 1
N7 N 0.6577(4) 0.5632(4) 0.7472(3) 0.0441(10) Uani 1 1 d . . 1
N10 N 0.0209(4) 0.6188(4) 0.8393(3) 0.0471(11) Uani 1 1 d . . 1
N11 N 0.0285(5) 0.5033(4) 0.8472(3) 0.0577(12) Uani 1 1 d . . 1
N12 N -0.0359(4) 0.5653(4) 0.7169(3) 0.0460(10) Uani 1 1 d . . 1
C2 C 0.5644(5) 0.6796(4) 0.5340(3) 0.0426(12) Uani 1 1 d . A 1
H2 H 0.5297 0.7378 0.5845 0.051 Uiso 1 1 calc R A 1
C1 C 0.6890(5) 0.5371(4) 0.4356(3) 0.0419(11) Uani 1 1 d . A 1
H1 H 0.7627 0.4751 0.4053 0.050 Uiso 1 1 calc R A 1
C3 C 0.3700(5) 0.7284(4) 0.4610(4) 0.0397(11) Uani 1 1 d . A 1
H3A H 0.3046 0.7547 0.5260 0.048 Uiso 1 1 calc R A 1
H3B H 0.3304 0.6786 0.4301 0.048 Uiso 1 1 calc R A 1
C4 C 0.3915(5) 0.8348(4) 0.3993(4) 0.0413(11) Uani 1 1 d . A 1
C5 C 0.2458(5) 0.9085(4) 0.4092(4) 0.0446(12) Uani 1 1 d . A 1
H5A H 0.2019 0.8678 0.3741 0.054 Uiso 1 1 calc R A 1
H5B H 0.1890 0.9188 0.4780 0.054 Uiso 1 1 calc R A 1
C6 C 0.2958(6) 1.1457(5) 0.2694(4) 0.0554(15) Uani 1 1 d . A 1
H6 H 0.3277 1.1795 0.2103 0.066 Uiso 1 1 calc R A 1
C7 C 0.2093(6) 1.1277(5) 0.4170(4) 0.0506(13) Uani 1 1 d . A 1
H7 H 0.1671 1.1416 0.4847 0.061 Uiso 1 1 calc R A 1
C8 C 0.4855(5) 0.7968(4) 0.2951(3) 0.0406(11) Uani 1 1 d . A 1
C9 C 0.4422(5) 0.7526(4) 0.2248(4) 0.0471(12) Uani 1 1 d . A 1
C10 C 0.5276(6) 0.7181(5) 0.1286(4) 0.0540(14) Uani 1 1 d . A 1
H10 H 0.4931 0.6916 0.0828 0.065 Uiso 1 1 calc R A 1
C11 C 0.6620(6) 0.7244(5) 0.1042(4) 0.0580(15) Uani 1 1 d . A 1
C12 C 0.7139(6) 0.7624(5) 0.1699(4) 0.0626(16) Uani 1 1 d . A 1
H12 H 0.8074 0.7645 0.1514 0.075 Uiso 1 1 calc R A 1
C13 C 0.6264(5) 0.7987(5) 0.2655(4) 0.0531(14) Uani 1 1 d . A 1
H13 H 0.6625 0.8247 0.3105 0.064 Uiso 1 1 calc R A 1
C14 C 0.6421(5) 0.5896(5) 0.8430(4) 0.0514(13) Uani 1 1 d . . 1
H14 H 0.7142 0.6046 0.8624 0.062 Uiso 1 1 calc R . 1
C15 C 0.5329(5) 0.5503(4) 0.7527(3) 0.0409(11) Uani 1 1 d . . 1
H15 H 0.5071 0.5324 0.6993 0.049 Uiso 1 1 calc R . 1
C16 C 0.2996(5) 0.5727(4) 0.8843(4) 0.0457(12) Uani 1 1 d . . 1
H16A H 0.2729 0.5608 0.9541 0.055 Uiso 1 1 calc R . 1
H16B H 0.2785 0.5111 0.8516 0.055 Uiso 1 1 calc R . 1
C17 C 0.2157(5) 0.6897(4) 0.8681(3) 0.0426(11) Uani 1 1 d . . 1
C18 C 0.2433(5) 0.7874(5) 0.9214(4) 0.0459(12) Uani 1 1 d . . 1
C19 C 0.1956(6) 0.8093(5) 1.0212(4) 0.0557(14) Uani 1 1 d . . 1
C20 C 0.2171(8) 0.9011(6) 1.0690(4) 0.0703(18) Uani 1 1 d . . 1
H20 H 0.1796 0.9153 1.1369 0.084 Uiso 1 1 calc R . 1
C21 C 0.2964(8) 0.9703(5) 1.0115(5) 0.0743(19) Uani 1 1 d . . 1
C22 C 0.3519(7) 0.9517(5) 0.9137(4) 0.0677(17) Uani 1 1 d . . 1
H22 H 0.4076 0.9987 0.8769 0.081 Uiso 1 1 calc R . 1
C23 C 0.3244(6) 0.8610(5) 0.8683(4) 0.0566(14) Uani 1 1 d . . 1
H23 H 0.3613 0.8487 0.8002 0.068 Uiso 1 1 calc R . 1
C24 C 0.0591(5) 0.6887(5) 0.9065(4) 0.0547(14) Uani 1 1 d . . 1
H24A H 0.0372 0.6572 0.9707 0.066 Uiso 1 1 calc R . 1
H24B H 0.0044 0.7677 0.9138 0.066 Uiso 1 1 calc R . 1
C25 C -0.0157(5) 0.6535(5) 0.7618(4) 0.0486(13) Uani 1 1 d . . 1
H25 H -0.0257 0.7290 0.7419 0.058 Uiso 1 1 calc R . 1
C26 C -0.0050(6) 0.4759(5) 0.7703(4) 0.0532(14) Uani 1 1 d . . 1
H26 H -0.0071 0.4004 0.7544 0.064 Uiso 1 1 calc R . 1
S1 S 0.0575(3) 1.1169(2) 0.68198(18) 0.0710(9) Uani 0.678(4) 1 d PDU B 2
N13 N 0.0967(11) 0.8848(7) 0.7025(8) 0.088(4) Uani 0.678(4) 1 d PDU B 2
C27 C 0.0620(12) 0.9792(7) 0.6973(11) 0.068(4) Uani 0.678(4) 1 d PDU B 2
S1' S 0.3931(7) 0.9378(6) 0.6359(4) 0.091(2) Uani 0.322(4) 1 d PDU B 3
N13' N 0.1009(11) 0.9449(15) 0.6934(16) 0.046(5) Uani 0.322(4) 1 d PDU B 3
C27' C 0.2203(13) 0.942(3) 0.6705(17) 0.102(8) Uani 0.322(4) 1 d PDU B 3


_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 N12 2.350(4) 1_655 ?
Cd1 N1 2.354(4) . ?
Cd1 N7 2.388(4) . ?
Cd1 N6 2.402(4) 2_676 ?
Cd1 Cl1 2.611(2) . ?
Cd1 Cl1 2.6560(17) 2_766 ?
Cl1 Cd1 2.6560(17) 2_766 ?
F1 C9 1.349(6) . ?
F2 C11 1.357(6) . ?
F3 C21 1.364(7) . ?
F4 C19 1.360(7) . ?
O1 C4 1.438(6) . ?
O1 H1W 0.8200 . ?
O2 C17 1.422(6) . ?
O2 H2W 0.8200 . ?
N3 C2 1.334(6) . ?
N3 N2 1.372(5) . ?
N3 C3 1.459(6) . ?
N2 C1 1.319(6) . ?
N1 C2 1.321(6) . ?
N1 C1 1.368(6) . ?
N4 C7 1.333(6) . ?
N4 N5 1.334(6) . ?
N4 C5 1.468(6) . ?
N5 C6 1.310(7) . ?
N6 C7 1.316(7) . ?
N6 C6 1.340(6) . ?
N6 Cd1 2.402(4) 2_676 ?
N9 C15 1.338(6) . ?
N9 N8 1.354(5) . ?
N9 C16 1.462(6) . ?
N8 C14 1.323(6) . ?
N7 C15 1.319(6) . ?
N7 C14 1.364(6) . ?
N10 C25 1.324(6) . ?
N10 N11 1.357(6) . ?
N10 C24 1.473(6) . ?
N11 C26 1.323(7) . ?
N12 C25 1.320(6) . ?
N12 C26 1.346(7) . ?
N12 Cd1 2.350(4) 1_455 ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 C4 1.549(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.512(7) . ?
C4 C5 1.541(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.377(7) . ?
C8 C13 1.397(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.349(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(9) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.527(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.517(7) . ?
C17 C24 1.550(7) . ?
C18 C19 1.366(7) . ?
C18 C23 1.397(8) . ?
C19 C20 1.384(8) . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.338(8) . ?
C22 C23 1.385(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
S1 C27 1.635(8) . ?
N13 C27 1.106(6) . ?
S1' C27' 1.696(9) . ?
N13' C27' 1.175(7) . ?

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
N12 Cd1 N1 169.36(13) 1_655 . ?
N12 Cd1 N7 81.28(15) 1_655 . ?
N1 Cd1 N7 88.09(15) . . ?
N12 Cd1 N6 90.53(15) 1_655 2_676 ?
N1 Cd1 N6 88.60(14) . 2_676 ?
N7 Cd1 N6 87.09(14) . 2_676 ?
N12 Cd1 Cl1 91.09(11) 1_655 . ?
N1 Cd1 Cl1 91.00(10) . . ?
N7 Cd1 Cl1 99.62(11) . . ?
N6 Cd1 Cl1 173.27(11) 2_676 . ?
N12 Cd1 Cl1 92.74(12) 1_655 2_766 ?
N1 Cd1 Cl1 97.80(12) . 2_766 ?
N7 Cd1 Cl1 171.52(10) . 2_766 ?
N6 Cd1 Cl1 86.96(11) 2_676 2_766 ?
Cl1 Cd1 Cl1 86.43(5) . 2_766 ?
Cd1 Cl1 Cd1 93.57(5) . 2_766 ?
C2 N3 N2 109.4(4) . . ?
C2 N3 C3 129.2(4) . . ?
N2 N3 C3 121.3(4) . . ?
C1 N2 N3 102.7(4) . . ?
C2 N1 C1 103.1(4) . . ?
C2 N1 Cd1 126.9(3) . . ?
C1 N1 Cd1 129.9(3) . . ?
C7 N4 N5 109.2(4) . . ?
C7 N4 C5 129.6(4) . . ?
N5 N4 C5 121.2(4) . . ?
C6 N5 N4 102.3(4) . . ?
C7 N6 C6 101.2(4) . . ?
C7 N6 Cd1 125.6(3) . 2_676 ?
C6 N6 Cd1 132.8(4) . 2_676 ?
C15 N9 N8 110.7(4) . . ?
C15 N9 C16 128.3(4) . . ?
N8 N9 C16 120.6(4) . . ?
C14 N8 N9 101.5(4) . . ?
C15 N7 C14 102.4(4) . . ?
C15 N7 Cd1 127.7(3) . . ?
C14 N7 Cd1 128.0(3) . . ?
C25 N10 N11 110.5(4) . . ?
C25 N10 C24 127.4(5) . . ?
N11 N10 C24 122.0(5) . . ?
C26 N11 N10 101.5(5) . . ?
C25 N12 C26 102.9(4) . . ?
C25 N12 Cd1 124.0(4) . 1_455 ?
C26 N12 Cd1 130.9(4) . 1_455 ?
N1 C2 N3 110.6(4) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
N2 C1 N1 114.1(4) . . ?
N2 C1 H1 122.9 . . ?
N1 C1 H1 122.9 . . ?
N3 C3 C4 111.9(4) . . ?
N3 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 C8 107.1(4) . . ?
O1 C4 C5 108.4(4) . . ?
C8 C4 C5 115.4(4) . . ?
O1 C4 C3 107.9(4) . . ?
C8 C4 C3 110.9(4) . . ?
C5 C4 C3 106.9(4) . . ?
N4 C5 C4 111.7(4) . . ?
N4 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N5 C6 N6 116.1(5) . . ?
N5 C6 H6 122.0 . . ?
N6 C6 H6 122.0 . . ?
N6 C7 N4 111.2(4) . . ?
N6 C7 H7 124.4 . . ?
N4 C7 H7 124.4 . . ?
C9 C8 C13 115.3(4) . . ?
C9 C8 C4 123.4(4) . . ?
C13 C8 C4 121.2(4) . . ?
F1 C9 C8 119.2(5) . . ?
F1 C9 C10 116.8(5) . . ?
C8 C9 C10 123.9(5) . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 F2 119.4(6) . . ?
C12 C11 F2 118.6(6) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
N8 C14 N7 115.3(5) . . ?
N8 C14 H14 122.4 . . ?
N7 C14 H14 122.4 . . ?
N7 C15 N9 110.1(4) . . ?
N7 C15 H15 125.0 . . ?
N9 C15 H15 125.0 . . ?
N9 C16 C17 111.4(4) . . ?
N9 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N9 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O2 C17 C18 112.2(4) . . ?
O2 C17 C16 105.0(4) . . ?
C18 C17 C16 110.5(4) . . ?
O2 C17 C24 109.9(4) . . ?
C18 C17 C24 110.3(4) . . ?
C16 C17 C24 108.9(4) . . ?
C19 C18 C23 115.5(5) . . ?
C19 C18 C17 124.3(5) . . ?
C23 C18 C17 120.2(4) . . ?
F4 C19 C18 118.1(5) . . ?
F4 C19 C20 118.0(5) . . ?
C18 C19 C20 123.9(6) . . ?
C21 C20 C19 116.9(6) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
C22 C21 F3 119.6(6) . . ?
C22 C21 C20 122.8(6) . . ?
F3 C21 C20 117.6(6) . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 122.3(5) . . ?
C22 C23 H23 118.9 . . ?
C18 C23 H23 118.9 . . ?
N10 C24 C17 111.8(4) . . ?
N10 C24 H24A 109.2 . . ?
C17 C24 H24A 109.2 . . ?
N10 C24 H24B 109.2 . . ?
C17 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N12 C25 N10 110.1(5) . . ?
N12 C25 H25 125.0 . . ?
N10 C25 H25 125.0 . . ?
N11 C26 N12 115.0(5) . . ?
N11 C26 H26 122.5 . . ?
N12 C26 H26 122.5 . . ?
N13 C27 S1 163.8(12) . . ?
N13' C27' S1' 179(2) . . ?

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
N12 Cd1 Cl1 Cd1 -92.68(12) 1_655 . . 2_766 ?
N1 Cd1 Cl1 Cd1 97.75(12) . . . 2_766 ?
N7 Cd1 Cl1 Cd1 -174.01(10) . . . 2_766 ?
N6 Cd1 Cl1 Cd1 11.2(9) 2_676 . . 2_766 ?
Cl1 Cd1 Cl1 Cd1 0.0 2_766 . . 2_766 ?
C2 N3 N2 C1 0.2(5) . . . . ?
C3 N3 N2 C1 177.3(4) . . . . ?
N12 Cd1 N1 C2 55.5(9) 1_655 . . . ?
N7 Cd1 N1 C2 57.2(4) . . . . ?
N6 Cd1 N1 C2 -29.9(4) 2_676 . . . ?
Cl1 Cd1 N1 C2 156.8(4) . . . . ?
Cl1 Cd1 N1 C2 -116.7(4) 2_766 . . . ?
N12 Cd1 N1 C1 -122.6(7) 1_655 . . . ?
N7 Cd1 N1 C1 -120.9(4) . . . . ?
N6 Cd1 N1 C1 151.9(4) 2_676 . . . ?
Cl1 Cd1 N1 C1 -21.3(4) . . . . ?
Cl1 Cd1 N1 C1 65.2(4) 2_766 . . . ?
C7 N4 N5 C6 0.5(6) . . . . ?
C5 N4 N5 C6 -179.3(5) . . . . ?
C15 N9 N8 C14 0.1(5) . . . . ?
C16 N9 N8 C14 -173.5(4) . . . . ?
N12 Cd1 N7 C15 -171.8(4) 1_655 . . . ?
N1 Cd1 N7 C15 8.5(4) . . . . ?
N6 Cd1 N7 C15 97.2(4) 2_676 . . . ?
Cl1 Cd1 N7 C15 -82.2(4) . . . . ?
Cl1 Cd1 N7 C15 142.7(5) 2_766 . . . ?
N12 Cd1 N7 C14 26.5(4) 1_655 . . . ?
N1 Cd1 N7 C14 -153.2(4) . . . . ?
N6 Cd1 N7 C14 -64.5(4) 2_676 . . . ?
Cl1 Cd1 N7 C14 116.1(4) . . . . ?
Cl1 Cd1 N7 C14 -19.0(10) 2_766 . . . ?
C25 N10 N11 C26 0.3(5) . . . . ?
C24 N10 N11 C26 -176.0(4) . . . . ?
C1 N1 C2 N3 0.2(6) . . . . ?
Cd1 N1 C2 N3 -178.3(3) . . . . ?
N2 N3 C2 N1 -0.2(6) . . . . ?
C3 N3 C2 N1 -177.0(4) . . . . ?
N3 N2 C1 N1 0.0(6) . . . . ?
C2 N1 C1 N2 -0.1(6) . . . . ?
Cd1 N1 C1 N2 178.4(3) . . . . ?
C2 N3 C3 C4 83.7(6) . . . . ?
N2 N3 C3 C4 -92.8(5) . . . . ?
N3 C3 C4 O1 -54.3(5) . . . . ?
N3 C3 C4 C8 62.8(5) . . . . ?
N3 C3 C4 C5 -170.7(4) . . . . ?
C7 N4 C5 C4 -111.6(6) . . . . ?
N5 N4 C5 C4 68.2(6) . . . . ?
O1 C4 C5 N4 52.8(5) . . . . ?
C8 C4 C5 N4 -67.4(5) . . . . ?
C3 C4 C5 N4 168.8(4) . . . . ?
N4 N5 C6 N6 -0.9(7) . . . . ?
C7 N6 C6 N5 1.0(7) . . . . ?
Cd1 N6 C6 N5 -172.3(4) 2_676 . . . ?
C6 N6 C7 N4 -0.6(6) . . . . ?
Cd1 N6 C7 N4 173.3(3) 2_676 . . . ?
N5 N4 C7 N6 0.1(6) . . . . ?
C5 N4 C7 N6 179.9(5) . . . . ?
O1 C4 C8 C9 -165.8(5) . . . . ?
C5 C4 C8 C9 -44.9(7) . . . . ?
C3 C4 C8 C9 76.8(6) . . . . ?
O1 C4 C8 C13 17.9(6) . . . . ?
C5 C4 C8 C13 138.8(5) . . . . ?
C3 C4 C8 C13 -99.5(5) . . . . ?
C13 C8 C9 F1 174.7(5) . . . . ?
C4 C8 C9 F1 -1.8(8) . . . . ?
C13 C8 C9 C10 -3.9(8) . . . . ?
C4 C8 C9 C10 179.6(5) . . . . ?
F1 C9 C10 C11 -176.0(5) . . . . ?
C8 C9 C10 C11 2.6(8) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C9 C10 C11 F2 179.0(5) . . . . ?
C10 C11 C12 C13 -1.3(10) . . . . ?
F2 C11 C12 C13 179.8(5) . . . . ?
C11 C12 C13 C8 -0.1(9) . . . . ?
C9 C8 C13 C12 2.6(8) . . . . ?
C4 C8 C13 C12 179.2(5) . . . . ?
N9 N8 C14 N7 -0.5(6) . . . . ?
C15 N7 C14 N8 0.7(6) . . . . ?
Cd1 N7 C14 N8 166.0(4) . . . . ?
C14 N7 C15 N9 -0.6(6) . . . . ?
Cd1 N7 C15 N9 -165.9(3) . . . . ?
N8 N9 C15 N7 0.4(6) . . . . ?
C16 N9 C15 N7 173.3(4) . . . . ?
C15 N9 C16 C17 -77.1(6) . . . . ?
N8 N9 C16 C17 95.2(5) . . . . ?
N9 C16 C17 O2 60.3(5) . . . . ?
N9 C16 C17 C18 -60.9(5) . . . . ?
N9 C16 C17 C24 177.9(4) . . . . ?
O2 C17 C18 C19 171.3(5) . . . . ?
C16 C17 C18 C19 -71.9(6) . . . . ?
C24 C17 C18 C19 48.4(7) . . . . ?
O2 C17 C18 C23 -10.0(7) . . . . ?
C16 C17 C18 C23 106.8(6) . . . . ?
C24 C17 C18 C23 -132.9(5) . . . . ?
C23 C18 C19 F4 -176.4(5) . . . . ?
C17 C18 C19 F4 2.3(9) . . . . ?
C23 C18 C19 C20 3.6(9) . . . . ?
C17 C18 C19 C20 -177.6(6) . . . . ?
F4 C19 C20 C21 177.1(6) . . . . ?
C18 C19 C20 C21 -2.9(11) . . . . ?
C19 C20 C21 C22 -0.1(11) . . . . ?
C19 C20 C21 F3 -179.7(6) . . . . ?
F3 C21 C22 C23 -178.4(6) . . . . ?
C20 C21 C22 C23 2.1(11) . . . . ?
C21 C22 C23 C18 -1.2(10) . . . . ?
C19 C18 C23 C22 -1.5(9) . . . . ?
C17 C18 C23 C22 179.7(6) . . . . ?
C25 N10 C24 C17 -86.6(6) . . . . ?
N11 N10 C24 C17 88.9(6) . . . . ?
O2 C17 C24 N10 39.6(6) . . . . ?
C18 C17 C24 N10 163.8(5) . . . . ?
C16 C17 C24 N10 -74.9(6) . . . . ?
C26 N12 C25 N10 -1.8(5) . . . . ?
Cd1 N12 C25 N10 162.8(3) 1_455 . . . ?
N11 N10 C25 N12 1.0(6) . . . . ?
C24 N10 C25 N12 177.0(4) . . . . ?
N10 N11 C26 N12 -1.5(6) . . . . ?
C25 N12 C26 N11 2.2(6) . . . . ?
Cd1 N12 C26 N11 -161.0(4) 1_455 . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.109

data_Compound6
_database_code_depnum_ccdc_archive 'CCDC 739812'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cd F4 N14 O4 S2'
_chemical_formula_weight         877.16

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'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.965(6)
_cell_length_b                   12.605(9)
_cell_length_c                   17.485(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.149(14)
_cell_angle_gamma                90.00
_cell_volume                     1803(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1027
_cell_measurement_theta_min      2.553
_cell_measurement_theta_max      20.554

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8696
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_sigmaI/netI    0.1920
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3215
_reflns_number_gt                1364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0631P)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         3215
_refine_ls_number_parameters     243
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.961
_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
C1 C 0.1640(14) 0.3658(11) 0.4780(6) 0.073(3) Uani 1 1 d . . .
H1 H 0.2238 0.3110 0.5125 0.088 Uiso 1 1 calc R . .
C2 C 0.0983(15) 0.5057(11) 0.4103(7) 0.086(3) Uani 1 1 d . . .
H2 H 0.1057 0.5709 0.3873 0.104 Uiso 1 1 calc R . .
C3 C -0.1061(14) 0.2834(10) 0.4327(7) 0.085(4) Uani 1 1 d . . .
H3A H -0.1921 0.3114 0.4471 0.101 Uiso 1 1 calc R . .
H3B H -0.0497 0.2280 0.4726 0.101 Uiso 1 1 calc R . .
C4 C -0.1816(13) 0.2365(10) 0.3432(7) 0.076(3) Uani 1 1 d . . .
C5 C -0.2932(14) 0.1451(11) 0.3431(7) 0.091(4) Uani 1 1 d . . .
H5A H -0.2357 0.0996 0.3909 0.109 Uiso 1 1 calc R . .
H5B H -0.3886 0.1733 0.3490 0.109 Uiso 1 1 calc R . .
C6 C -0.3873(15) -0.0533(10) 0.1973(7) 0.086(4) Uani 1 1 d . . .
H6 H -0.3931 -0.1245 0.1823 0.103 Uiso 1 1 calc R . .
C7 C -0.4094(12) 0.1098(10) 0.1882(7) 0.074(3) Uani 1 1 d . . .
H7 H -0.4314 0.1791 0.1684 0.089 Uiso 1 1 calc R . .
C8 C -0.0509(12) 0.2087(9) 0.3139(7) 0.070(3) Uani 1 1 d U . .
C9 C 0.0551(17) 0.1289(12) 0.3490(9) 0.102(4) Uani 1 1 d U . .
C10 C 0.1849(17) 0.1019(12) 0.3236(11) 0.119(5) Uani 1 1 d U . .
H10 H 0.2616 0.0489 0.3485 0.143 Uiso 1 1 calc R . .
C11 C 0.1818(17) 0.1624(14) 0.2598(11) 0.105(4) Uani 1 1 d U . .
C12 C 0.0826(18) 0.2353(12) 0.2208(9) 0.103(4) Uani 1 1 d U . .
H12 H 0.0922 0.2697 0.1760 0.124 Uiso 1 1 calc R . .
C13 C -0.0406(13) 0.2631(10) 0.2457(7) 0.085(4) Uani 1 1 d U . .
H13 H -0.1148 0.3164 0.2180 0.102 Uiso 1 1 calc R . .
C14 C 0.5815(16) 0.2425(11) 0.5070(7) 0.081(3) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.5000 0.5000 0.0643(4) Uani 1 2 d S . .
F1 F 0.0479(11) 0.0745(8) 0.4139(6) 0.150(3) Uani 1 1 d . . .
F2 F 0.3088(10) 0.1337(11) 0.2368(8) 0.219(6) Uani 1 1 d . . .
N1 N 0.2286(11) 0.4541(8) 0.4634(5) 0.071(3) Uani 1 1 d . . .
N2 N -0.0403(13) 0.4582(10) 0.3929(7) 0.089(3) Uani 1 1 d . . .
N3 N 0.0062(11) 0.3662(10) 0.4375(6) 0.079(3) Uani 1 1 d . . .
N4 N -0.3454(10) 0.0830(8) 0.2675(5) 0.066(2) Uani 1 1 d U . .
N5 N -0.3304(13) -0.0224(8) 0.2733(7) 0.095(3) Uani 1 1 d U . .
N6 N -0.4381(9) 0.0255(7) 0.1408(6) 0.067(3) Uani 1 1 d . . .
N7 N 0.5571(12) 0.3293(9) 0.4909(6) 0.087(3) Uani 1 1 d U . .
O1 O -0.2872(9) 0.3130(7) 0.2892(5) 0.106(3) Uani 1 1 d D . .
H1C H -0.2385 0.3702 0.3006 0.159 Uiso 1 1 d RD . .
O1W O 0.678(3) 0.8345(12) 0.4082(8) 0.162(5) Uani 1 1 d D . .
H1WA H 0.7544 0.8820 0.4296 0.18(12) Uiso 1 1 d RD . .
H1WB H 0.6014 0.8453 0.4259 0.5(3) Uiso 1 1 d RD . .
S1 S 0.6322(9) 0.1203(4) 0.5304(3) 0.187(3) 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
C1 N3 1.298(12) . ?
C1 N1 1.326(13) . ?
C1 H1 0.9300 . ?
C2 N2 1.297(13) . ?
C2 N1 1.328(13) . ?
C2 H2 0.9300 . ?
C3 N3 1.428(13) . ?
C3 C4 1.546(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.409(13) . ?
C4 C8 1.501(14) . ?
C4 C5 1.526(15) . ?
C5 N4 1.440(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N5 1.273(14) . ?
C6 N6 1.343(13) . ?
C6 H6 0.9300 . ?
C7 N6 1.306(12) . ?
C7 N4 1.310(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.347(16) . ?
C8 C13 1.411(14) . ?
C9 F1 1.349(16) . ?
C9 C10 1.446(19) . ?
C10 C11 1.342(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.266(17) . ?
C11 F2 1.401(15) . ?
C12 C13 1.388(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N7 1.129(13) . ?
C14 S1 1.611(15) . ?
Cd1 N7 2.232(12) 3_666 ?
Cd1 N7 2.232(12) . ?
Cd1 N6 2.314(9) 2 ?
Cd1 N6 2.314(9) 4_666 ?
Cd1 N1 2.322(9) 3_666 ?
Cd1 N1 2.322(9) . ?
N2 N3 1.366(13) . ?
N4 N5 1.334(12) . ?
N6 Cd1 2.314(9) 2_545 ?
O1 H1C 0.8245 . ?
O1W H1WA 0.8713 . ?
O1W H1WB 0.8706 . ?

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
N3 C1 N1 110.9(11) . . ?
N3 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
N2 C2 N1 115.0(12) . . ?
N2 C2 H2 122.5 . . ?
N1 C2 H2 122.5 . . ?
N3 C3 C4 110.2(9) . . ?
N3 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O1 C4 C8 109.6(10) . . ?
O1 C4 C5 104.8(9) . . ?
C8 C4 C5 115.2(10) . . ?
O1 C4 C3 108.2(10) . . ?
C8 C4 C3 110.8(8) . . ?
C5 C4 C3 107.8(9) . . ?
N4 C5 C4 112.3(9) . . ?
N4 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N4 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N5 C6 N6 114.2(12) . . ?
N5 C6 H6 122.9 . . ?
N6 C6 H6 122.9 . . ?
N6 C7 N4 110.4(11) . . ?
N6 C7 H7 124.8 . . ?
N4 C7 H7 124.8 . . ?
C9 C8 C13 118.1(12) . . ?
C9 C8 C4 121.5(12) . . ?
C13 C8 C4 120.3(11) . . ?
C8 C9 F1 119.7(14) . . ?
C8 C9 C10 122.8(15) . . ?
F1 C9 C10 117.4(15) . . ?
C11 C10 C9 112.1(14) . . ?
C11 C10 H10 123.9 . . ?
C9 C10 H10 123.9 . . ?
C12 C11 C10 129.0(15) . . ?
C12 C11 F2 120.5(17) . . ?
C10 C11 F2 110.4(16) . . ?
C11 C12 C13 119.3(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 118.5(12) . . ?
C12 C13 H13 120.7 . . ?
C8 C13 H13 120.7 . . ?
N7 C14 S1 174.9(13) . . ?
N7 Cd1 N7 180.000(2) 3_666 . ?
N7 Cd1 N6 88.8(3) 3_666 2 ?
N7 Cd1 N6 91.2(3) . 2 ?
N7 Cd1 N6 91.2(3) 3_666 4_666 ?
N7 Cd1 N6 88.8(3) . 4_666 ?
N6 Cd1 N6 180.000(2) 2 4_666 ?
N7 Cd1 N1 89.1(4) 3_666 3_666 ?
N7 Cd1 N1 90.9(4) . 3_666 ?
N6 Cd1 N1 91.5(3) 2 3_666 ?
N6 Cd1 N1 88.5(3) 4_666 3_666 ?
N7 Cd1 N1 90.9(4) 3_666 . ?
N7 Cd1 N1 89.1(4) . . ?
N6 Cd1 N1 88.5(3) 2 . ?
N6 Cd1 N1 91.5(3) 4_666 . ?
N1 Cd1 N1 180.000(1) 3_666 . ?
C1 N1 C2 102.5(10) . . ?
C1 N1 Cd1 130.3(8) . . ?
C2 N1 Cd1 126.4(8) . . ?
C2 N2 N3 102.6(10) . . ?
C1 N3 N2 108.9(11) . . ?
C1 N3 C3 128.0(13) . . ?
N2 N3 C3 123.0(10) . . ?
C7 N4 N5 108.9(10) . . ?
C7 N4 C5 131.9(11) . . ?
N5 N4 C5 119.1(10) . . ?
C6 N5 N4 104.0(10) . . ?
C7 N6 C6 102.5(10) . . ?
C7 N6 Cd1 133.4(8) . 2_545 ?
C6 N6 Cd1 122.8(8) . 2_545 ?
C14 N7 Cd1 160.5(10) . . ?
C4 O1 H1C 107.0 . . ?
H1WA O1W H1WB 109.6 . . ?

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
N3 C3 C4 O1 -70.1(12) . . . . ?
N3 C3 C4 C8 50.1(14) . . . . ?
N3 C3 C4 C5 177.1(10) . . . . ?
O1 C4 C5 N4 76.0(12) . . . . ?
C8 C4 C5 N4 -44.6(14) . . . . ?
C3 C4 C5 N4 -168.9(10) . . . . ?
O1 C4 C8 C9 -172.5(11) . . . . ?
C5 C4 C8 C9 -54.6(15) . . . . ?
C3 C4 C8 C9 68.1(15) . . . . ?
O1 C4 C8 C13 4.7(14) . . . . ?
C5 C4 C8 C13 122.5(12) . . . . ?
C3 C4 C8 C13 -114.7(12) . . . . ?
C13 C8 C9 F1 -179.4(11) . . . . ?
C4 C8 C9 F1 -2.2(19) . . . . ?
C13 C8 C9 C10 4.4(19) . . . . ?
C4 C8 C9 C10 -178.4(12) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
F1 C9 C10 C11 -178.8(13) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 F2 -179.8(11) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
F2 C11 C12 C13 -179.1(12) . . . . ?
C11 C12 C13 C8 -0.1(19) . . . . ?
C9 C8 C13 C12 -3.0(17) . . . . ?
C4 C8 C13 C12 179.7(11) . . . . ?
N3 C1 N1 C2 -1.2(12) . . . . ?
N3 C1 N1 Cd1 -171.6(7) . . . . ?
N2 C2 N1 C1 1.8(13) . . . . ?
N2 C2 N1 Cd1 172.7(8) . . . . ?
N7 Cd1 N1 C1 -149.1(9) 3_666 . . . ?
N7 Cd1 N1 C1 30.9(9) . . . . ?
N6 Cd1 N1 C1 122.1(9) 2 . . . ?
N6 Cd1 N1 C1 -57.9(9) 4_666 . . . ?
N7 Cd1 N1 C2 42.6(10) 3_666 . . . ?
N7 Cd1 N1 C2 -137.4(10) . . . . ?
N6 Cd1 N1 C2 -46.3(9) 2 . . . ?
N6 Cd1 N1 C2 133.7(9) 4_666 . . . ?
N1 C2 N2 N3 -1.6(14) . . . . ?
N1 C1 N3 N2 0.3(13) . . . . ?
N1 C1 N3 C3 175.8(9) . . . . ?
C2 N2 N3 C1 0.7(13) . . . . ?
C2 N2 N3 C3 -175.0(9) . . . . ?
C4 C3 N3 C1 -111.1(12) . . . . ?
C4 C3 N3 N2 63.9(14) . . . . ?
N6 C7 N4 N5 0.2(12) . . . . ?
N6 C7 N4 C5 -179.8(9) . . . . ?
C4 C5 N4 C7 -49.9(16) . . . . ?
C4 C5 N4 N5 130.2(11) . . . . ?
N6 C6 N5 N4 0.7(14) . . . . ?
C7 N4 N5 C6 -0.5(12) . . . . ?
C5 N4 N5 C6 179.4(10) . . . . ?
N4 C7 N6 C6 0.2(11) . . . . ?
N4 C7 N6 Cd1 -166.2(6) . . . 2_545 ?
N5 C6 N6 C7 -0.6(13) . . . . ?
N5 C6 N6 Cd1 167.7(8) . . . 2_545 ?
N6 Cd1 N7 C14 -164(3) 2 . . . ?
N6 Cd1 N7 C14 16(3) 4_666 . . . ?
N1 Cd1 N7 C14 105(3) 3_666 . . . ?
N1 Cd1 N7 C14 -75(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.109


