# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Alicia Beatty'
_publ_contact_author_email       BEATTYA@UMSL.EDU

_publ_section_title              
;
Reverse engineering: Toward 0-D cadmium halide
clusters
;
loop_
_publ_author_name
'Alicia Beatty'
'Chun-Long Chen'
'Christina E. Costin-Hogan'
'Emma Hughes'
'Austin Pickett'
'Nigam Rath'
;
R.Valencia
;

# Attachment 'amb2008.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 695946'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H14 N2, Cd Cl4'
_chemical_formula_sum            'C13 H14 Cd Cl4 N2'
_chemical_formula_weight         452.46

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   7.346(5)
_cell_length_b                   29.04(2)
_cell_length_c                   7.460(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1592(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      24.9

_exptl_crystal_description       plate
_exptl_crystal_colour            pale
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs v2008/1'

_exptl_special_details           
;
H atoms were treated by a combination of independent and
constrained refinements.

;

_diffrn_ambient_temperature      299(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_reflns_number            11746
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1437
_reflns_number_gt                1182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0355P)²+10.1150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1437
_refine_ls_number_parameters     103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.0000 0.5000 1.0000 0.0257(2) Uani 1 2 d S . .
Cl2 Cl 0.2142(2) 0.48677(6) 1.2859(2) 0.0377(4) Uani 1 1 d . . .
Cl1 Cl -0.0172(2) 0.58556(5) 1.0516(2) 0.0420(4) Uani 1 1 d . . .
N1 N 0.0364(8) 0.58317(18) 1.4751(8) 0.0383(13) Uani 1 1 d . . .
H1A H -0.0251 0.5675 1.5579 0.05(2) Uiso 1 1 calc R . .
H1B H 0.1547 0.5772 1.4859 0.08(3) Uiso 1 1 calc R . .
H1C H -0.0013 0.5747 1.3665 0.09(4) Uiso 1 1 calc R . .
C1 C 0.0051(9) 0.6324(2) 1.4993(8) 0.0346(14) Uani 1 1 d . . .
C2 C -0.1260(9) 0.6469(2) 1.6213(9) 0.0389(16) Uani 1 1 d . . .
H2 H -0.1931 0.6255 1.6859 0.047 Uiso 1 1 calc R . .
C3 C -0.1557(9) 0.6928(2) 1.6455(9) 0.0396(16) Uani 1 1 d . . .
H3 H -0.2434 0.7028 1.7266 0.047 Uiso 1 1 calc R . .
C4 C -0.0545(8) 0.7244(2) 1.5488(8) 0.0283(13) Uani 1 1 d . . .
C5 C 0.0780(8) 0.7098(2) 1.4250(8) 0.0299(13) Uani 1 1 d . . .
C6 C 0.1056(8) 0.6626(2) 1.4005(8) 0.0339(14) Uani 1 1 d . . .
H6 H 0.1910 0.6519 1.3183 0.041 Uiso 1 1 calc R . .
C7 C 0.1685(14) 0.7500 1.3372(15) 0.042(2) Uani 1 2 d SD . .
H7A H 0.134(14) 0.7500 1.200(11) 0.06(3) Uiso 1 2 d SD . .
H7B H 0.307(12) 0.7500 1.376(16) 0.08(4) Uiso 1 2 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0254(3) 0.0264(3) 0.0254(3) -0.0008(2) 0.0005(2) 0.0018(2)
Cl2 0.0324(7) 0.0469(9) 0.0338(8) 0.0015(7) -0.0109(7) -0.0014(7)
Cl1 0.0534(10) 0.0276(8) 0.0452(9) -0.0027(7) 0.0024(8) 0.0003(7)
N1 0.040(3) 0.027(3) 0.048(4) 0.000(3) -0.002(3) 0.003(2)
C1 0.040(3) 0.028(3) 0.036(3) 0.001(3) -0.005(3) 0.003(3)
C2 0.044(4) 0.034(4) 0.039(4) 0.005(3) 0.010(3) -0.004(3)
C3 0.039(4) 0.043(4) 0.037(4) 0.003(3) 0.017(3) -0.001(3)
C4 0.024(3) 0.032(3) 0.029(3) 0.001(3) -0.001(2) 0.001(2)
C5 0.031(3) 0.032(3) 0.027(3) 0.004(3) 0.005(3) -0.003(3)
C6 0.032(3) 0.038(4) 0.032(3) -0.003(3) 0.008(3) 0.004(3)
C7 0.045(6) 0.030(5) 0.051(6) 0.000 0.020(5) 0.000

_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 Cl1 2.518(2) . ?
Cd1 Cl1 2.518(2) 5_567 ?
Cd1 Cl2 2.666(2) 6_558 ?
Cd1 Cl2 2.666(2) 2_564 ?
Cd1 Cl2 2.678(2) 5_567 ?
Cd1 Cl2 2.678(2) . ?
Cl2 Cd1 2.666(2) 2_565 ?
N1 C1 1.459(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C6 1.362(9) . ?
C1 C2 1.390(9) . ?
C2 C3 1.361(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(9) . ?
C4 C4 1.489(12) 7_575 ?
C5 C6 1.398(9) . ?
C5 C7 1.496(8) . ?
C6 H6 0.9300 . ?
C7 C5 1.496(8) 7_575 ?
C7 H7A 1.06(8) . ?
C7 H7B 1.06(8) . ?

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
Cl1 Cd1 Cl1 180.00(8) . 5_567 ?
Cl1 Cd1 Cl2 90.65(6) . 6_558 ?
Cl1 Cd1 Cl2 89.35(6) 5_567 6_558 ?
Cl1 Cd1 Cl2 89.35(6) . 2_564 ?
Cl1 Cd1 Cl2 90.65(6) 5_567 2_564 ?
Cl2 Cd1 Cl2 180.0 6_558 2_564 ?
Cl1 Cd1 Cl2 87.16(6) . 5_567 ?
Cl1 Cd1 Cl2 92.84(6) 5_567 5_567 ?
Cl2 Cd1 Cl2 92.01(6) 6_558 5_567 ?
Cl2 Cd1 Cl2 87.99(6) 2_564 5_567 ?
Cl1 Cd1 Cl2 92.84(6) . . ?
Cl1 Cd1 Cl2 87.16(6) 5_567 . ?
Cl2 Cd1 Cl2 87.99(6) 6_558 . ?
Cl2 Cd1 Cl2 92.01(6) 2_564 . ?
Cl2 Cd1 Cl2 180.00(4) 5_567 . ?
Cd1 Cl2 Cd1 156.80(7) 2_565 . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 C1 C2 122.3(6) . . ?
C6 C1 N1 118.5(6) . . ?
C2 C1 N1 119.2(6) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 C4 131.5(4) . 7_575 ?
C5 C4 C4 107.5(3) . 7_575 ?
C6 C5 C4 118.8(5) . . ?
C6 C5 C7 130.2(6) . . ?
C4 C5 C7 111.1(6) . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C7 C5 102.8(8) 7_575 . ?
C5 C7 H7A 109(3) 7_575 . ?
C5 C7 H7A 109(4) . . ?
C5 C7 H7B 108(4) 7_575 . ?
C5 C7 H7B 108(4) . . ?
H7A C7 H7B 120(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Cd1 Cl2 Cd1 -52.46(18) . . . 2_565 ?
Cl1 Cd1 Cl2 Cd1 127.54(18) 5_567 . . 2_565 ?
Cl2 Cd1 Cl2 Cd1 -143.01(16) 6_558 . . 2_565 ?
Cl2 Cd1 Cl2 Cd1 36.99(16) 2_564 . . 2_565 ?
Cl2 Cd1 Cl2 Cd1 -47(5) 5_567 . . 2_565 ?
C6 C1 C2 C3 -0.6(10) . . . . ?
N1 C1 C2 C3 179.7(6) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C4 -178.9(4) . . . 7_575 ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C4 C5 C6 179.6(5) 7_575 . . . ?
C3 C4 C5 C7 179.8(7) . . . . ?
C4 C4 C5 C7 -0.7(7) 7_575 . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
N1 C1 C6 C5 -179.1(6) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C7 C5 C6 C1 179.5(8) . . . . ?
C6 C5 C7 C5 -179.3(5) . . . 7_575 ?
C4 C5 C7 C5 1.1(11) . . . 7_575 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.103

#####END

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 695947'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H16 Cd1.5 Cl5 N2'
_chemical_formula_weight         533.99

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   19.275(3)
_cell_length_b                   7.3987(11)
_cell_length_c                   24.409(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3480.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      297(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            23989
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3071
_reflns_number_gt                2577
_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)+(0.0232P)²+2.7101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3071
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_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 0.836989(11) 0.02852(3) 0.559846(9) 0.03084(8) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.0000 0.5000 0.03271(9) Uani 1 2 d S . .
Cl1 Cl 0.72762(4) -0.16238(11) 0.53896(3) 0.0408(2) Uani 1 1 d . . .
Cl2 Cl 0.93403(4) -0.23485(10) 0.56936(3) 0.03962(19) Uani 1 1 d . . .
Cl3 Cl 0.81623(5) 0.05449(13) 0.66048(3) 0.0473(2) Uani 1 1 d . . .
Cl4 Cl 0.95895(4) 0.25548(10) 0.56583(3) 0.03538(18) Uani 1 1 d . . .
Cl5 Cl 0.87866(4) 0.02571(11) 0.45775(3) 0.03585(18) Uani 1 1 d . . .
N1 N 0.85335(14) -0.5055(4) 0.65474(11) 0.0404(7) Uani 1 1 d . . .
H1A H 0.8399 -0.6277 0.6490 0.049 Uiso 1 1 d R . .
H2A H 0.8773 -0.4126 0.6290 0.049 Uiso 1 1 d R . .
H33A H 0.8085 -0.4722 0.6584 0.049 Uiso 1 1 d R . .
N2 N 0.89994(18) 0.0017(5) 0.96137(13) 0.0641(10) Uani 1 1 d . . .
H44A H 0.8766 -0.1022 0.9797 0.077 Uiso 1 1 d R . .
H44B H 0.9372 -0.0065 0.9666 0.077 Uiso 1 1 d R . .
H44C H 0.8972 0.0918 0.9766 0.077 Uiso 1 1 d R . .
C1 C 0.88983(15) -0.5028(4) 0.70792(13) 0.0312(7) Uani 1 1 d . . .
C2 C 0.95153(17) -0.5941(4) 0.71252(13) 0.0388(8) Uani 1 1 d . . .
H2C H 0.9701 -0.6547 0.6825 0.047 Uiso 1 1 calc R . .
C3 C 0.98543(18) -0.5946(5) 0.76207(14) 0.0439(8) Uani 1 1 d . . .
H3A H 1.0276 -0.6545 0.7655 0.053 Uiso 1 1 calc R . .
C4 C 0.95727(19) -0.5070(4) 0.80659(14) 0.0421(8) Uani 1 1 d . . .
H4A H 0.9799 -0.5099 0.8402 0.051 Uiso 1 1 calc R . .
C5 C 0.89550(18) -0.4152(5) 0.80128(14) 0.0419(8) Uani 1 1 d . . .
H5A H 0.8767 -0.3556 0.8314 0.050 Uiso 1 1 calc R . .
C6 C 0.86124(16) -0.4110(4) 0.75139(13) 0.0365(7) Uani 1 1 d . . .
H6A H 0.8199 -0.3475 0.7474 0.044 Uiso 1 1 calc R . .
C21 C 0.86342(17) -0.0077(4) 0.90879(13) 0.0356(7) Uani 1 1 d . . .
C22 C 0.89507(17) 0.0655(4) 0.86373(15) 0.0429(8) Uani 1 1 d . . .
H22A H 0.9384 0.1200 0.8666 0.051 Uiso 1 1 calc R . .
C23 C 0.8611(2) 0.0566(5) 0.81390(15) 0.0486(9) Uani 1 1 d . . .
H23A H 0.8818 0.1036 0.7825 0.058 Uiso 1 1 calc R . .
C24 C 0.7971(2) -0.0219(5) 0.81108(16) 0.0524(10) Uani 1 1 d . . .
H24A H 0.7743 -0.0283 0.7775 0.063 Uiso 1 1 calc R . .
C25 C 0.76581(18) -0.0913(5) 0.85683(17) 0.0500(9) Uani 1 1 d . . .
H25A H 0.7219 -0.1428 0.8542 0.060 Uiso 1 1 calc R . .
C26 C 0.79892(17) -0.0852(4) 0.90630(15) 0.0413(8) Uani 1 1 d . . .
H26A H 0.7782 -0.1325 0.9376 0.050 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02685(13) 0.03480(13) 0.03086(14) 0.00045(9) 0.00459(9) 0.00060(9)
Cd2 0.02193(17) 0.03490(18) 0.0413(2) -0.00501(14) 0.00455(13) 0.00195(12)
Cl1 0.0387(4) 0.0402(4) 0.0435(5) 0.0019(4) -0.0021(4) -0.0142(4)
Cl2 0.0374(4) 0.0359(4) 0.0456(5) 0.0099(3) 0.0024(4) 0.0015(3)
Cl3 0.0449(5) 0.0679(6) 0.0290(4) 0.0017(4) 0.0002(4) -0.0102(4)
Cl4 0.0324(4) 0.0371(4) 0.0367(4) -0.0087(3) 0.0015(3) 0.0015(3)
Cl5 0.0270(4) 0.0528(5) 0.0277(4) -0.0026(3) -0.0011(3) 0.0023(3)
N1 0.0365(15) 0.0509(17) 0.0339(15) 0.0000(13) -0.0047(12) -0.0067(12)
N2 0.065(2) 0.082(3) 0.045(2) -0.0220(17) -0.0231(17) 0.0305(18)
C1 0.0299(16) 0.0332(16) 0.0305(16) 0.0009(13) 0.0013(13) -0.0072(13)
C2 0.0416(19) 0.0396(18) 0.0352(19) -0.0039(14) 0.0060(15) 0.0064(15)
C3 0.0400(19) 0.046(2) 0.046(2) 0.0033(16) -0.0032(16) 0.0095(16)
C4 0.052(2) 0.0390(19) 0.0349(19) 0.0043(14) -0.0090(16) -0.0035(16)
C5 0.049(2) 0.0425(19) 0.034(2) -0.0065(15) 0.0083(16) -0.0024(16)
C6 0.0291(17) 0.0414(18) 0.0390(19) -0.0043(15) 0.0049(14) 0.0015(14)
C21 0.0384(18) 0.0375(18) 0.0309(17) -0.0092(14) -0.0075(15) 0.0118(14)
C22 0.0317(18) 0.0396(19) 0.057(2) -0.0025(16) 0.0046(16) -0.0027(15)
C23 0.059(2) 0.051(2) 0.036(2) 0.0088(16) 0.0090(18) 0.0154(19)
C24 0.054(2) 0.060(2) 0.044(2) -0.0151(18) -0.0163(19) 0.023(2)
C25 0.0311(19) 0.049(2) 0.070(3) -0.017(2) -0.0054(18) -0.0027(16)
C26 0.044(2) 0.0356(18) 0.045(2) 0.0004(15) 0.0140(17) 0.0034(15)

_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 Cl3 2.4960(9) . ?
Cd1 Cl1 2.5881(8) . ?
Cd1 Cl5 2.6183(9) . ?
Cd1 Cl1 2.6535(8) 8_765 ?
Cd1 Cl2 2.7110(8) . ?
Cd1 Cl4 2.8927(8) . ?
Cd1 Cd2 3.4714(5) . ?
Cd2 Cl5 2.5632(8) 5_756 ?
Cd2 Cl5 2.5632(8) . ?
Cd2 Cl4 2.6040(8) 5_756 ?
Cd2 Cl4 2.6040(8) . ?
Cd2 Cl2 2.7391(8) . ?
Cd2 Cl2 2.7391(8) 5_756 ?
Cd2 Cd1 3.4714(5) 5_756 ?
Cl1 Cd1 2.6535(8) 8_755 ?
N1 C1 1.476(4) . ?
N2 C21 1.466(4) . ?
C1 C2 1.372(4) . ?
C1 C6 1.375(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.386(5) . ?
C21 C22 1.369(5) . ?
C21 C26 1.370(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.366(6) . ?
C24 C25 1.369(5) . ?
C25 C26 1.367(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cd1 Cl1 96.04(3) . . ?
Cl3 Cd1 Cl5 170.53(3) . . ?
Cl1 Cd1 Cl5 93.33(3) . . ?
Cl3 Cd1 Cl1 92.72(3) . 8_765 ?
Cl1 Cd1 Cl1 92.878(16) . 8_765 ?
Cl5 Cd1 Cl1 88.16(3) . 8_765 ?
Cl3 Cd1 Cl2 94.68(3) . . ?
Cl1 Cd1 Cl2 100.75(3) . . ?
Cl5 Cd1 Cl2 82.20(2) . . ?
Cl1 Cd1 Cl2 163.69(3) 8_765 . ?
Cl3 Cd1 Cl4 92.06(3) . . ?
Cl1 Cd1 Cl4 171.36(3) . . ?
Cl5 Cd1 Cl4 78.66(2) . . ?
Cl1 Cd1 Cl4 83.73(3) 8_765 . ?
Cl2 Cd1 Cl4 81.50(3) . . ?
Cl3 Cd1 Cd2 124.32(2) . . ?
Cl1 Cd1 Cd2 128.40(2) . . ?
Cl5 Cd1 Cd2 47.265(17) . . ?
Cl1 Cd1 Cd2 113.35(2) 8_765 . ?
Cl2 Cd1 Cd2 50.794(18) . . ?
Cl4 Cd1 Cd2 47.232(16) . . ?
Cl5 Cd2 Cl5 180.0 5_756 . ?
Cl5 Cd2 Cl4 85.25(2) 5_756 5_756 ?
Cl5 Cd2 Cl4 94.75(2) . 5_756 ?
Cl5 Cd2 Cl4 94.75(2) 5_756 . ?
Cl5 Cd2 Cl4 85.25(2) . . ?
Cl4 Cd2 Cl4 180.00(3) 5_756 . ?
Cl5 Cd2 Cl2 97.34(3) 5_756 . ?
Cl5 Cd2 Cl2 82.66(3) . . ?
Cl4 Cd2 Cl2 93.55(3) 5_756 . ?
Cl4 Cd2 Cl2 86.45(3) . . ?
Cl5 Cd2 Cl2 82.66(3) 5_756 5_756 ?
Cl5 Cd2 Cl2 97.34(3) . 5_756 ?
Cl4 Cd2 Cl2 86.45(3) 5_756 5_756 ?
Cl4 Cd2 Cl2 93.55(3) . 5_756 ?
Cl2 Cd2 Cl2 180.0 . 5_756 ?
Cl5 Cd2 Cd1 48.61(2) 5_756 5_756 ?
Cl5 Cd2 Cd1 131.39(2) . 5_756 ?
Cl4 Cd2 Cd1 54.635(17) 5_756 5_756 ?
Cl4 Cd2 Cd1 125.365(17) . 5_756 ?
Cl2 Cd2 Cd1 129.920(17) . 5_756 ?
Cl2 Cd2 Cd1 50.080(17) 5_756 5_756 ?
Cl5 Cd2 Cd1 131.39(2) 5_756 . ?
Cl5 Cd2 Cd1 48.61(2) . . ?
Cl4 Cd2 Cd1 125.365(17) 5_756 . ?
Cl4 Cd2 Cd1 54.635(17) . . ?
Cl2 Cd2 Cd1 50.080(17) . . ?
Cl2 Cd2 Cd1 129.920(17) 5_756 . ?
Cd1 Cd2 Cd1 180.0 5_756 . ?
Cd1 Cl1 Cd1 144.56(4) . 8_755 ?
Cd1 Cl2 Cd2 79.13(2) . . ?
Cd2 Cl4 Cd1 78.13(2) . . ?
Cd2 Cl5 Cd1 84.12(2) . . ?
C2 C1 C6 121.8(3) . . ?
C2 C1 N1 118.6(3) . . ?
C6 C1 N1 119.6(3) . . ?
C1 C2 C3 119.0(3) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C5 118.4(3) . . ?
C22 C21 C26 122.3(3) . . ?
C22 C21 N2 118.1(3) . . ?
C26 C21 N2 119.6(3) . . ?
C21 C22 C23 118.5(3) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 121.1(3) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C21 118.5(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.107

#####END

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 695948'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Br2 Cd N2'
_chemical_formula_weight         514.58

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   14.4881(18)
_cell_length_b                   4.3172(5)
_cell_length_c                   14.5404(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.928(6)
_cell_angle_gamma                90.00
_cell_volume                     849.48(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9412
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.19

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    5.984
_exptl_absorpt_correction_type   multi-scan
#_exptl_absorpt_correction_T_min 0.1613
#_exptl_absorpt_correction_T_max 0.8409
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.8409

_exptl_absorpt_process_details   'sadabs v2007/2'

_exptl_special_details           
;
Amine H atoms were located and refined freely.
All other H atoms were added in their calculated positions
and were treated using appropriate riding models.

;

_diffrn_ambient_temperature      100(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            21669
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.26
_reflns_number_total             1901
_reflns_number_gt                1641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'

_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0153P)²+0.6491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.0000 0.48786(5) 0.2500 0.01614(8) Uani 1 2 d S . .
Br1 Br 0.065760(18) 0.90601(5) 0.154867(17) 0.01615(8) Uani 1 1 d . . .
N1 N 0.14077(15) 0.3233(5) 0.37342(15) 0.0149(4) Uani 1 1 d D . .
H1A H 0.1662(17) 0.194(6) 0.3447(17) 0.019(7) Uiso 1 1 d D . .
H1B H 0.1142(19) 0.222(7) 0.4077(19) 0.033(8) Uiso 1 1 d D . .
C11 C 0.21410(17) 0.5382(5) 0.43205(17) 0.0135(5) Uani 1 1 d . . .
C12 C 0.20208(17) 0.6654(5) 0.51470(16) 0.0161(5) Uani 1 1 d . . .
H12 H 0.1465 0.6100 0.5313 0.019 Uiso 1 1 calc R . .
C13 C 0.27116(18) 0.8734(5) 0.57307(18) 0.0180(5) Uani 1 1 d . . .
H13 H 0.2624 0.9635 0.6290 0.022 Uiso 1 1 calc R . .
C14 C 0.35267(18) 0.9492(5) 0.54962(17) 0.0172(5) Uani 1 1 d . . .
H14 H 0.4009 1.0885 0.5901 0.021 Uiso 1 1 calc R . .
C15 C 0.36368(17) 0.8211(5) 0.46673(17) 0.0153(5) Uani 1 1 d . . .
H15 H 0.4201 0.8746 0.4512 0.018 Uiso 1 1 calc R . .
C16 C 0.29461(17) 0.6163(5) 0.40545(17) 0.0134(5) Uani 1 1 d . . .
C17 C 0.30519(18) 0.4781(5) 0.31386(17) 0.0155(5) Uani 1 1 d . . .
H17A H 0.2491 0.5501 0.2558 0.019 Uiso 1 1 calc R . .
H17B H 0.3000 0.2501 0.3172 0.019 Uiso 1 1 calc R . .
C18 C 0.40057(19) 0.5557(6) 0.29786(19) 0.0220(6) Uani 1 1 d . . .
H18A H 0.4059 0.7807 0.2924 0.033 Uiso 1 1 calc R . .
H18B H 0.4005 0.4569 0.2371 0.033 Uiso 1 1 calc R . .
H18C H 0.4569 0.4795 0.3537 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01295(16) 0.01373(13) 0.01763(15) 0.000 0.00043(11) 0.000
Br1 0.01460(15) 0.01458(12) 0.02006(15) 0.00202(8) 0.00716(11) 0.00131(8)
N1 0.0134(12) 0.0110(10) 0.0197(12) 0.0013(8) 0.0050(10) -0.0002(8)
C11 0.0113(14) 0.0110(11) 0.0146(13) 0.0035(8) 0.0004(11) 0.0003(8)
C12 0.0140(14) 0.0172(12) 0.0180(14) 0.0058(9) 0.0067(11) 0.0037(9)
C13 0.0214(15) 0.0187(13) 0.0131(13) 0.0025(9) 0.0051(11) 0.0061(10)
C14 0.0158(15) 0.0161(12) 0.0161(13) 0.0001(9) 0.0013(11) -0.0006(9)
C15 0.0125(13) 0.0140(11) 0.0182(13) 0.0031(9) 0.0040(11) -0.0008(9)
C16 0.0121(14) 0.0124(11) 0.0142(13) 0.0039(8) 0.0030(11) 0.0032(8)
C17 0.0163(14) 0.0148(12) 0.0160(13) 0.0013(9) 0.0066(11) 0.0022(9)
C18 0.0211(16) 0.0255(14) 0.0218(15) -0.0038(10) 0.0103(12) 0.0003(10)

_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 N1 2.296(2) 2 ?
Cd1 N1 2.296(2) . ?
Cd1 Br1 2.6498(3) 2 ?
Cd1 Br1 2.6498(3) . ?
N1 C11 1.438(3) . ?
N1 H1A 0.855(19) . ?
N1 H1B 0.85(2) . ?
C11 C12 1.388(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.516(3) . ?
C17 C18 1.518(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
N1 Cd1 N1 143.95(10) 2 . ?
N1 Cd1 Br1 103.54(5) 2 2 ?
N1 Cd1 Br1 100.80(5) . 2 ?
N1 Cd1 Br1 100.80(5) 2 . ?
N1 Cd1 Br1 103.54(5) . . ?
Br1 Cd1 Br1 94.112(15) 2 . ?
C11 N1 Cd1 121.72(15) . . ?
C11 N1 H1A 110.7(17) . . ?
Cd1 N1 H1A 103.7(16) . . ?
C11 N1 H1B 112.2(19) . . ?
Cd1 N1 H1B 99.0(19) . . ?
H1A N1 H1B 108(3) . . ?
C12 C11 C16 121.4(2) . . ?
C12 C11 N1 118.3(2) . . ?
C16 C11 N1 120.4(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.2(2) . . ?
C15 C16 C17 122.5(2) . . ?
C11 C16 C17 120.3(2) . . ?
C16 C17 C18 115.5(2) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
N1 Cd1 N1 C11 176.63(19) 2 . . . ?
Br1 Cd1 N1 C11 -51.51(18) 2 . . . ?
Br1 Cd1 N1 C11 45.44(18) . . . . ?
Cd1 N1 C11 C12 86.5(2) . . . . ?
Cd1 N1 C11 C16 -93.1(2) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
N1 C11 C12 C13 -180.0(2) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 -1.5(3) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
C12 C11 C16 C15 1.6(3) . . . . ?
N1 C11 C16 C15 -178.8(2) . . . . ?
C12 C11 C16 C17 -179.0(2) . . . . ?
N1 C11 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 5.1(3) . . . . ?
C11 C16 C17 C18 -174.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.114

#####END

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 695949'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cd I2 N2'
_chemical_formula_weight         552.45

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.107(3)
_cell_length_b                   5.0103(4)
_cell_length_c                   13.4757(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.739(4)
_cell_angle_gamma                90.00
_cell_volume                     1527.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3216
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_process_details   'sadabs v2007/2'

_exptl_special_details           
;
Amine H atoms were located and refined freely.
All other H atoms were added in their calculated positions
and were treated using appropriate riding models.

;

_diffrn_ambient_temperature      100(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            21825
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1749
_reflns_number_gt                1559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'

_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0087P)²+2.4479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1749
_refine_ls_number_parameters     86
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0294
_refine_ls_wR_factor_gt          0.0286
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_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
I1 I 0.060437(6) -0.33679(3) 0.928420(11) 0.01751(5) Uani 1 1 d . . .
Cd1 Cd 0.0000 -0.00931(4) 0.7500 0.01570(6) Uani 1 2 d S . .
N1 N 0.06830(8) 0.2124(4) 0.71351(16) 0.0156(4) Uani 1 1 d D . .
C1 C 0.12182(9) 0.0591(4) 0.74735(18) 0.0141(5) Uani 1 1 d . . .
C2 C 0.12447(10) -0.1449(4) 0.68033(18) 0.0165(5) Uani 1 1 d . . .
H2 H 0.0920 -0.1776 0.6110 0.020 Uiso 1 1 calc R . .
C3 C 0.17496(10) -0.3011(4) 0.71528(19) 0.0204(5) Uani 1 1 d . . .
H3 H 0.1770 -0.4414 0.6696 0.024 Uiso 1 1 calc R . .
C4 C 0.22235(10) -0.2545(4) 0.8159(2) 0.0224(5) Uani 1 1 d . . .
H4 H 0.2569 -0.3615 0.8395 0.027 Uiso 1 1 calc R . .
C5 C 0.21895(10) -0.0508(5) 0.8820(2) 0.0226(5) Uani 1 1 d . . .
H5 H 0.2514 -0.0181 0.9513 0.027 Uiso 1 1 calc R . .
C6 C 0.16877(10) 0.1064(4) 0.84857(19) 0.0186(5) Uani 1 1 d . . .
H6 H 0.1666 0.2453 0.8947 0.022 Uiso 1 1 calc R . .
H1A H 0.0745(11) 0.360(4) 0.750(2) 0.027(7) Uiso 1 1 d D . .
H1B H 0.0548(10) 0.244(5) 0.6446(16) 0.020(7) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02213(9) 0.01832(8) 0.01170(8) 0.00091(6) 0.00700(6) 0.00055(6)
Cd1 0.01534(13) 0.01849(12) 0.01448(12) 0.000 0.00762(10) 0.000
N1 0.0190(11) 0.0132(9) 0.0149(11) 0.0003(8) 0.0077(9) 0.0007(8)
C1 0.0145(12) 0.0134(10) 0.0164(12) 0.0040(9) 0.0086(10) -0.0013(9)
C2 0.0175(12) 0.0170(11) 0.0153(12) 0.0004(9) 0.0073(10) -0.0021(9)
C3 0.0220(13) 0.0153(11) 0.0285(13) -0.0002(10) 0.0153(11) -0.0016(10)
C4 0.0166(13) 0.0181(11) 0.0322(14) 0.0070(10) 0.0104(11) 0.0012(9)
C5 0.0174(13) 0.0238(12) 0.0195(12) 0.0040(10) 0.0014(10) -0.0059(10)
C6 0.0213(13) 0.0161(11) 0.0173(12) -0.0016(9) 0.0073(10) -0.0051(9)

_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
I1 Cd1 2.7580(3) . ?
Cd1 N1 2.2690(19) 2_556 ?
Cd1 N1 2.2691(19) . ?
Cd1 I1 2.7580(3) 2_556 ?
N1 C1 1.439(3) . ?
N1 H1A 0.864(19) . ?
N1 H1B 0.854(19) . ?
C1 C6 1.382(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?

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
N1 Cd1 N1 121.37(10) 2_556 . ?
N1 Cd1 I1 106.49(5) 2_556 . ?
N1 Cd1 I1 107.38(5) . . ?
N1 Cd1 I1 107.38(5) 2_556 2_556 ?
N1 Cd1 I1 106.49(5) . 2_556 ?
I1 Cd1 I1 106.988(12) . 2_556 ?
C1 N1 Cd1 111.06(13) . . ?
C1 N1 H1A 111.3(18) . . ?
Cd1 N1 H1A 105.3(17) . . ?
C1 N1 H1B 108.7(16) . . ?
Cd1 N1 H1B 110.3(16) . . ?
H1A N1 H1B 110(2) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 N1 120.0(2) . . ?
C2 C1 N1 119.3(2) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?

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
N1 Cd1 N1 C1 150.73(16) 2_556 . . . ?
I1 Cd1 N1 C1 28.10(15) . . . . ?
I1 Cd1 N1 C1 -86.23(14) 2_556 . . . ?
Cd1 N1 C1 C6 -96.5(2) . . . . ?
Cd1 N1 C1 C2 80.0(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
N1 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
N1 C1 C6 C5 177.1(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.093

####END

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 695950'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Cd I2 N2'
_chemical_formula_weight         580.50

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.262(3)
_cell_length_b                   4.8965(5)
_cell_length_c                   14.2847(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.520(5)
_cell_angle_gamma                90.00
_cell_volume                     1657.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6321
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      33.55

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_T_max  0.8181
#_exptl_absorpt_correction_T_min 0.2369
#_exptl_absorpt_correction_T_max 0.7292

_exptl_absorpt_process_details   'sadabs v2007/2'

_exptl_special_details           
;
All H atoms were added in their calculated positions
and were treated using appropriate riding models.

;

_diffrn_ambient_temperature      100(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            17338
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         33.99
_reflns_number_total             3378
_reflns_number_gt                2680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'

_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0707P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3378
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
I1 I 0.045612(10) 0.34259(4) 0.420924(17) 0.01994(9) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.00625(7) 0.2500 0.01873(10) Uani 1 2 d S . .
N1 N -0.07332(14) -0.1960(6) 0.2702(3) 0.0201(6) Uani 1 1 d . . .
H1A H -0.0860 -0.3413 0.2251 0.024 Uiso 1 1 calc R . .
H1B H -0.0599 -0.2645 0.3365 0.024 Uiso 1 1 calc R . .
C1 C -0.12053(16) -0.0192(6) 0.2526(3) 0.0182(6) Uani 1 1 d . . .
C2 C -0.11807(18) 0.1524(6) 0.3315(3) 0.0207(7) Uani 1 1 d . . .
H2 H -0.0860 0.1486 0.3967 0.025 Uiso 1 1 calc R . .
C3 C -0.16237(19) 0.3303(7) 0.3157(3) 0.0233(7) Uani 1 1 d . . .
H3 H -0.1604 0.4501 0.3695 0.028 Uiso 1 1 calc R . .
C4 C -0.20942(18) 0.3311(6) 0.2207(3) 0.0216(7) Uani 1 1 d . . .
H4 H -0.2401 0.4500 0.2096 0.026 Uiso 1 1 calc R . .
C5 C -0.21175(17) 0.1589(6) 0.1422(3) 0.0203(7) Uani 1 1 d . . .
H5 H -0.2445 0.1585 0.0780 0.024 Uiso 1 1 calc R . .
C6 C -0.16676(16) -0.0147(6) 0.1554(3) 0.0173(6) Uani 1 1 d . . .
C7 C -0.16844(18) -0.1869(7) 0.0674(3) 0.0225(7) Uani 1 1 d . . .
H7A H -0.1374 -0.1343 0.0504 0.034 Uiso 1 1 calc R . .
H7B H -0.2045 -0.1593 0.0066 0.034 Uiso 1 1 calc R . .
H7C H -0.1645 -0.3798 0.0877 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02421(15) 0.02001(12) 0.01674(13) -0.00120(7) 0.00988(10) -0.00014(7)
Cd1 0.0201(2) 0.02050(16) 0.01790(18) 0.000 0.01038(15) 0.000
N1 0.0210(15) 0.0164(11) 0.0232(16) 0.0033(10) 0.0098(13) 0.0006(10)
C1 0.0209(18) 0.0143(12) 0.0209(17) 0.0031(11) 0.0104(14) -0.0012(11)
C2 0.0269(19) 0.0234(15) 0.0148(15) 0.0008(12) 0.0118(15) -0.0019(13)
C3 0.030(2) 0.0219(15) 0.0236(19) -0.0010(13) 0.0167(17) -0.0016(13)
C4 0.026(2) 0.0223(15) 0.0224(18) 0.0024(12) 0.0163(16) 0.0041(13)
C5 0.0208(18) 0.0229(15) 0.0183(17) 0.0031(12) 0.0095(14) 0.0010(12)
C6 0.0224(18) 0.0195(13) 0.0133(15) 0.0011(11) 0.0107(14) -0.0019(12)
C7 0.0244(19) 0.0248(15) 0.0187(17) -0.0036(12) 0.0097(15) -0.0031(13)

_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
I1 Cd1 2.7547(4) . ?
Cd1 N1 2.291(3) 2 ?
Cd1 N1 2.291(3) . ?
Cd1 I1 2.7547(4) 2 ?
N1 C1 1.443(5) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C1 C2 1.385(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
N1 Cd1 N1 128.78(14) 2 . ?
N1 Cd1 I1 107.56(8) 2 . ?
N1 Cd1 I1 102.42(8) . . ?
N1 Cd1 I1 102.42(8) 2 2 ?
N1 Cd1 I1 107.56(8) . 2 ?
I1 Cd1 I1 106.569(16) . 2 ?
C1 N1 Cd1 115.1(2) . . ?
C1 N1 H1A 108.5 . . ?
Cd1 N1 H1A 108.5 . . ?
C1 N1 H1B 108.5 . . ?
Cd1 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 N1 119.1(3) . . ?
C6 C1 N1 119.8(3) . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C7 121.6(3) . . ?
C5 C6 C7 120.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
N1 Cd1 N1 C1 -163.7(3) 2 . . . ?
I1 Cd1 N1 C1 71.4(3) . . . . ?
I1 Cd1 N1 C1 -40.7(3) 2 . . . ?
Cd1 N1 C1 C2 -81.7(3) . . . . ?
Cd1 N1 C1 C6 95.5(3) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
N1 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C2 C1 C6 C5 -3.2(5) . . . . ?
N1 C1 C6 C5 179.6(3) . . . . ?
C2 C1 C6 C7 176.2(3) . . . . ?
N1 C1 C6 C7 -1.0(5) . . . . ?
C4 C5 C6 C1 3.4(5) . . . . ?
C4 C5 C6 C7 -176.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        33.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.456
_refine_diff_density_min         -3.022
_refine_diff_density_rms         0.298

#####END

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 695951'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cd I2 N2'
_chemical_formula_weight         550.44

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.105(2)
_cell_length_b                   4.4783(6)
_cell_length_c                   19.149(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.488(7)
_cell_angle_gamma                90.00
_cell_volume                     1446.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8921
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.42

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    5.758
_exptl_absorpt_correction_type   multi-scan
#_exptl_absorpt_correction_T_min 0.1815
#_exptl_absorpt_correction_T_max 0.8462
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7454

_exptl_absorpt_process_details   'sadabs v2007/2'

_exptl_special_details           
;
All H atoms were added in their calculated positions
and were treated using appropriate riding models.

;

_diffrn_ambient_temperature      100(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            20980
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.45
_reflns_number_total             1493
_reflns_number_gt                1359
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'

_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0110P)²+1.7408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1493
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0310
_refine_ls_wR_factor_gt          0.0302
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
I1 I 0.408421(9) 1.07571(4) 0.318312(8) 0.01532(6) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.69143(6) 0.2500 0.01506(8) Uani 1 2 d S . .
N1 N 0.41058(12) 0.5104(5) 0.15779(11) 0.0152(5) Uani 1 1 d . . .
H1A H 0.4376 0.3944 0.1301 0.018 Uiso 1 1 calc R . .
H1B H 0.3759 0.3870 0.1760 0.018 Uiso 1 1 calc R . .
C1 C 0.36495(14) 0.7257(5) 0.11299(13) 0.0122(5) Uani 1 1 d . . .
C2 C 0.39192(15) 0.8325(6) 0.05342(13) 0.0152(6) Uani 1 1 d . . .
H2 H 0.4411 0.7648 0.0424 0.018 Uiso 1 1 calc R . .
C3 C 0.34710(15) 1.0383(5) 0.00994(13) 0.0145(6) Uani 1 1 d . . .
H3 H 0.3663 1.1100 -0.0308 0.017 Uiso 1 1 calc R . .
C4 C 0.27463(14) 1.1434(5) 0.02417(12) 0.0112(5) Uani 1 1 d . . .
C5 C 0.25001(15) 1.0366(5) 0.08556(13) 0.0144(6) Uani 1 1 d . . .
H5 H 0.2015 1.1062 0.0975 0.017 Uiso 1 1 calc R . .
C6 C 0.29469(15) 0.8315(6) 0.12946(13) 0.0149(6) Uani 1 1 d . . .
H6 H 0.2767 0.7636 0.1711 0.018 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01591(10) 0.01454(10) 0.01575(10) 0.00046(6) 0.00334(7) 0.00071(7)
Cd1 0.01535(15) 0.01488(15) 0.01267(15) 0.000 -0.00439(11) 0.000
N1 0.0168(12) 0.0113(11) 0.0157(12) 0.0025(9) -0.0023(9) 0.0011(9)
C1 0.0141(14) 0.0084(13) 0.0111(13) -0.0020(9) -0.0066(11) -0.0020(10)
C2 0.0132(13) 0.0148(14) 0.0162(14) -0.0041(11) -0.0016(11) 0.0024(11)
C3 0.0185(14) 0.0139(14) 0.0101(13) -0.0012(10) -0.0009(11) 0.0014(11)
C4 0.0123(13) 0.0076(13) 0.0118(13) -0.0028(10) -0.0037(11) -0.0028(10)
C5 0.0131(13) 0.0131(14) 0.0159(14) 0.0015(10) -0.0007(11) -0.0004(10)
C6 0.0161(14) 0.0161(14) 0.0112(14) 0.0033(10) -0.0014(11) -0.0046(11)

_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
I1 Cd1 2.7932(3) . ?
Cd1 N1 2.286(2) . ?
Cd1 N1 2.286(2) 2_655 ?
Cd1 I1 2.7932(3) 2_655 ?
N1 C1 1.433(3) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C1 C6 1.376(4) . ?
C1 C2 1.384(4) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C4 1.491(5) 7_575 ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?

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
N1 Cd1 N1 138.44(10) . 2_655 ?
N1 Cd1 I1 102.99(5) . . ?
N1 Cd1 I1 102.26(5) 2_655 . ?
N1 Cd1 I1 102.26(5) . 2_655 ?
N1 Cd1 I1 102.99(5) 2_655 2_655 ?
I1 Cd1 I1 103.936(15) . 2_655 ?
C1 N1 Cd1 116.91(15) . . ?
C1 N1 H1A 108.1 . . ?
Cd1 N1 H1A 108.1 . . ?
C1 N1 H1B 108.1 . . ?
Cd1 N1 H1B 108.1 . . ?
H1A N1 H1B 107.3 . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 N1 120.3(2) . . ?
C2 C1 N1 120.2(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C4 121.6(3) . 7_575 ?
C5 C4 C4 121.6(3) . 7_575 ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 N1 C1 178.64(18) 2_655 . . . ?
I1 Cd1 N1 C1 52.57(17) . . . . ?
I1 Cd1 N1 C1 -55.07(17) 2_655 . . . ?
Cd1 N1 C1 C6 -87.9(2) . . . . ?
Cd1 N1 C1 C2 91.1(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C4 -177.8(3) . . . 7_575 ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C4 C5 C6 178.1(3) 7_575 . . . ?
C2 C1 C6 C5 2.0(4) . . . . ?
N1 C1 C6 C5 -179.1(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.113

#####END

data_compound8
_database_code_depnum_ccdc_archive 'CCDC 695952'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H18 N3), Cd3 Cl12, 2(C H4 O)'
_chemical_formula_sum            'C40 H44 Cd3 Cl12 N6 O2'
_chemical_formula_weight         1403.41

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'
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           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                   7.589(2)
_cell_length_b                   23.193(7)
_cell_length_c                   14.019(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.040(7)
_cell_angle_gamma                90.00
_cell_volume                     2448.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    599
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      17.8

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_process_details   'sadabs v2008/1'

_exptl_special_details           
;
All H atoms were added in their calculated positions
and were treated using appropriate riding models.

;

_diffrn_ambient_temperature      299(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_reflns_number            18283
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4284
_reflns_number_gt                2280
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'

_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)+(0.0439P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4284
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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 0.12444(8) 0.53761(3) 0.74055(4) 0.0376(2) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.5000 0.5000 0.0370(3) Uani 1 2 d S . .
Cl1 Cl -0.0643(3) 0.60944(8) 0.82601(15) 0.0379(5) Uani 1 1 d . . .
Cl2 Cl 0.4271(3) 0.58186(9) 0.78961(15) 0.0412(6) Uani 1 1 d . . .
Cl3 Cl 0.1387(3) 0.46681(9) 0.88183(14) 0.0407(5) Uani 1 1 d . . .
Cl4 Cl 0.0684(3) 0.60027(9) 0.57810(16) 0.0500(6) Uani 1 1 d . . .
Cl5 Cl -0.1755(3) 0.48333(9) 0.65085(15) 0.0416(6) Uani 1 1 d . . .
Cl6 Cl 0.2833(3) 0.46472(10) 0.61284(15) 0.0486(6) Uani 1 1 d . . .
N1 N 0.2412(8) 0.6845(3) 0.9432(4) 0.0309(16) Uani 1 1 d . . .
H1 H 0.1718 0.6676 0.8986 0.037 Uiso 1 1 calc R . .
N2 N 0.5533(10) 0.9177(3) 1.0680(5) 0.063(2) Uani 1 1 d . . .
H2A H 0.4607 0.9341 1.0904 0.094 Uiso 1 1 calc R . .
H2B H 0.5581 0.9292 1.0078 0.094 Uiso 1 1 calc R . .
H2C H 0.6527 0.9280 1.1044 0.094 Uiso 1 1 calc R . .
N3 N 0.2765(9) 0.5010(3) 1.1034(5) 0.0434(19) Uani 1 1 d . . .
H3A H 0.1725 0.4989 1.1264 0.065 Uiso 1 1 calc R . .
H3B H 0.3579 0.4817 1.1418 0.065 Uiso 1 1 calc R . .
H3C H 0.2664 0.4858 1.0447 0.065 Uiso 1 1 calc R . .
C1 C 0.5342(11) 0.8544(3) 1.0701(7) 0.039(2) Uani 1 1 d . . .
C2 C 0.6155(12) 0.8238(4) 1.1475(7) 0.049(2) Uani 1 1 d . . .
H2 H 0.6911 0.8422 1.1952 0.058 Uiso 1 1 calc R . .
C3 C 0.5834(11) 0.7661(4) 1.1531(6) 0.045(2) Uani 1 1 d . . .
H3 H 0.6403 0.7452 1.2045 0.054 Uiso 1 1 calc R . .
C4 C 0.4676(10) 0.7376(3) 1.0838(6) 0.033(2) Uani 1 1 d . . .
C5 C 0.4273(10) 0.6770(3) 1.0926(6) 0.032(2) Uani 1 1 d . . .
C6 C 0.4914(11) 0.6422(4) 1.1711(6) 0.041(2) Uani 1 1 d . . .
H6 H 0.5672 0.6579 1.2215 0.049 Uiso 1 1 calc R . .
C7 C 0.4434(11) 0.5849(4) 1.1746(6) 0.044(2) Uani 1 1 d . . .
H7 H 0.4863 0.5622 1.2270 0.053 Uiso 1 1 calc R . .
C8 C 0.3302(10) 0.5615(3) 1.0988(5) 0.0272(19) Uani 1 1 d . . .
C9 C 0.2635(11) 0.5929(3) 1.0228(6) 0.034(2) Uani 1 1 d . . .
H9 H 0.1870 0.5763 0.9734 0.040 Uiso 1 1 calc R . .
C10 C 0.3112(10) 0.6509(3) 1.0191(5) 0.0275(19) Uani 1 1 d . . .
C11 C 0.2701(10) 0.7409(3) 0.9316(6) 0.031(2) Uani 1 1 d . . .
C12 C 0.3875(10) 0.7691(3) 1.0037(6) 0.032(2) Uani 1 1 d . . .
C13 C 0.4245(11) 0.8289(3) 0.9966(6) 0.037(2) Uani 1 1 d . . .
H13 H 0.3760 0.8502 0.9436 0.044 Uiso 1 1 calc R . .
C14 C 0.1790(11) 0.7669(3) 0.8427(6) 0.034(2) Uani 1 1 d . . .
C15 C 0.1671(11) 0.7364(3) 0.7570(6) 0.036(2) Uani 1 1 d . . .
H15 H 0.2242 0.7010 0.7548 0.044 Uiso 1 1 calc R . .
C16 C 0.0721(11) 0.7580(4) 0.6758(6) 0.046(2) Uani 1 1 d . . .
H16 H 0.0635 0.7373 0.6187 0.055 Uiso 1 1 calc R . .
C17 C -0.0127(12) 0.8118(4) 0.6789(7) 0.051(3) Uani 1 1 d . . .
H17 H -0.0766 0.8270 0.6238 0.061 Uiso 1 1 calc R . .
C18 C -0.0002(13) 0.8417(4) 0.7644(7) 0.056(3) Uani 1 1 d . . .
H18 H -0.0538 0.8776 0.7664 0.067 Uiso 1 1 calc R . .
C19 C 0.0891(12) 0.8194(3) 0.8457(6) 0.043(2) Uani 1 1 d . . .
H19 H 0.0907 0.8391 0.9036 0.052 Uiso 1 1 calc R . .
C20 C 0.7650(18) 0.7626(7) 0.4140(11) 0.142(6) Uani 1 1 d . . .
H20A H 0.8405 0.7744 0.4706 0.213 Uiso 1 1 calc R . .
H20B H 0.8316 0.7624 0.3600 0.213 Uiso 1 1 calc R . .
H20C H 0.7204 0.7246 0.4234 0.213 Uiso 1 1 calc R . .
O1 O 0.6275(17) 0.7998(5) 0.3970(10) 0.200(6) Uani 1 1 d . . .
H1A H 0.6618 0.8297 0.3741 0.300 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0381(4) 0.0450(4) 0.0288(4) 0.0000(3) 0.0005(3) -0.0026(3)
Cd2 0.0352(5) 0.0469(6) 0.0276(5) -0.0045(4) -0.0019(4) 0.0040(5)
Cl1 0.0361(13) 0.0353(12) 0.0401(13) 0.0017(10) -0.0042(10) 0.0010(10)
Cl2 0.0361(13) 0.0431(13) 0.0428(13) 0.0060(11) -0.0019(10) -0.0026(10)
Cl3 0.0506(14) 0.0360(12) 0.0348(12) -0.0002(10) 0.0023(10) 0.0030(11)
Cl4 0.0732(18) 0.0405(13) 0.0345(13) 0.0022(10) -0.0006(12) -0.0083(12)
Cl5 0.0422(13) 0.0437(13) 0.0395(13) 0.0053(10) 0.0077(11) 0.0028(10)
Cl6 0.0425(14) 0.0658(16) 0.0352(12) -0.0037(12) -0.0048(10) 0.0191(12)
N1 0.035(4) 0.026(4) 0.028(4) -0.002(3) -0.010(3) -0.003(3)
N2 0.088(6) 0.048(5) 0.058(5) -0.020(4) 0.035(5) -0.034(5)
N3 0.050(5) 0.036(4) 0.042(5) 0.014(4) -0.001(4) -0.001(4)
C1 0.040(6) 0.026(5) 0.056(6) -0.012(4) 0.021(5) -0.020(4)
C2 0.043(6) 0.046(6) 0.055(7) -0.023(5) -0.001(5) -0.013(5)
C3 0.038(6) 0.047(6) 0.047(6) -0.019(5) -0.009(5) -0.002(5)
C4 0.026(5) 0.039(5) 0.033(5) -0.008(4) 0.000(4) -0.004(4)
C5 0.033(5) 0.029(5) 0.033(5) 0.000(4) -0.002(4) -0.001(4)
C6 0.039(6) 0.040(6) 0.039(5) -0.008(4) -0.016(4) -0.002(4)
C7 0.040(6) 0.047(6) 0.043(6) 0.011(5) -0.003(5) 0.016(5)
C8 0.026(5) 0.026(4) 0.030(5) 0.007(4) 0.006(4) -0.002(4)
C9 0.036(5) 0.036(5) 0.027(5) 0.005(4) -0.006(4) -0.001(4)
C10 0.028(5) 0.032(5) 0.022(4) 0.003(4) -0.001(4) 0.007(4)
C11 0.032(5) 0.023(5) 0.040(5) -0.005(4) 0.005(4) -0.002(4)
C12 0.025(5) 0.030(5) 0.040(5) -0.009(4) -0.002(4) -0.007(4)
C13 0.041(5) 0.028(5) 0.040(5) -0.007(4) 0.004(4) -0.010(4)
C14 0.038(5) 0.023(5) 0.039(5) 0.011(4) 0.004(4) -0.005(4)
C15 0.040(6) 0.032(5) 0.036(5) 0.003(4) 0.001(4) -0.002(4)
C16 0.050(6) 0.045(6) 0.041(6) 0.007(5) -0.004(5) -0.002(5)
C17 0.056(7) 0.049(6) 0.044(6) 0.017(5) -0.008(5) -0.004(5)
C18 0.068(7) 0.024(5) 0.071(8) 0.008(5) -0.007(6) 0.000(5)
C19 0.070(7) 0.018(5) 0.040(6) -0.013(4) -0.002(5) 0.003(5)
C20 0.091(11) 0.176(16) 0.168(15) 0.068(13) 0.052(11) 0.065(11)
O1 0.179(12) 0.168(11) 0.277(16) 0.117(11) 0.128(11) 0.068(10)

_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 Cl2 2.532(2) . ?
Cd1 Cl3 2.565(2) . ?
Cd1 Cl1 2.585(2) . ?
Cd1 Cl4 2.691(2) . ?
Cd1 Cl5 2.765(2) . ?
Cd1 Cl6 2.837(2) . ?
Cd2 Cl4 2.595(2) 3_566 ?
Cd2 Cl4 2.595(2) . ?
Cd2 Cl6 2.638(2) 3_566 ?
Cd2 Cl6 2.638(2) . ?
Cd2 Cl5 2.662(2) 3_566 ?
Cd2 Cl5 2.662(2) . ?
N1 C11 1.340(9) . ?
N1 C10 1.371(9) . ?
N1 H1 0.8600 . ?
N2 C1 1.476(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 C8 1.465(9) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C1 C13 1.376(11) . ?
C1 C2 1.377(12) . ?
C2 C3 1.364(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(10) . ?
C3 H3 0.9300 . ?
C4 C12 1.414(10) . ?
C4 C5 1.447(10) . ?
C5 C6 1.403(10) . ?
C5 C10 1.407(10) . ?
C6 C7 1.380(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.337(10) . ?
C9 C10 1.397(10) . ?
C9 H9 0.9300 . ?
C11 C12 1.422(10) . ?
C11 C14 1.478(11) . ?
C12 C13 1.420(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(11) . ?
C14 C19 1.400(10) . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.352(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1 H1A 0.8200 . ?

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
Cl2 Cd1 Cl3 95.66(7) . . ?
Cl2 Cd1 Cl1 98.54(7) . . ?
Cl3 Cd1 Cl1 91.61(7) . . ?
Cl2 Cd1 Cl4 93.16(7) . . ?
Cl3 Cd1 Cl4 170.60(7) . . ?
Cl1 Cd1 Cl4 90.29(7) . . ?
Cl2 Cd1 Cl5 167.58(7) . . ?
Cl3 Cd1 Cl5 90.82(7) . . ?
Cl1 Cd1 Cl5 91.85(7) . . ?
Cl4 Cd1 Cl5 79.92(7) . . ?
Cl2 Cd1 Cl6 88.36(7) . . ?
Cl3 Cd1 Cl6 97.17(7) . . ?
Cl1 Cd1 Cl6 168.26(7) . . ?
Cl4 Cd1 Cl6 79.81(7) . . ?
Cl5 Cd1 Cl6 80.30(7) . . ?
Cl4 Cd2 Cl4 179.999(1) 3_566 . ?
Cl4 Cd2 Cl6 85.34(7) 3_566 3_566 ?
Cl4 Cd2 Cl6 94.66(7) . 3_566 ?
Cl4 Cd2 Cl6 94.65(7) 3_566 . ?
Cl4 Cd2 Cl6 85.35(7) . . ?
Cl6 Cd2 Cl6 180.00(8) 3_566 . ?
Cl4 Cd2 Cl5 83.60(7) 3_566 3_566 ?
Cl4 Cd2 Cl5 96.40(7) . 3_566 ?
Cl6 Cd2 Cl5 85.93(7) 3_566 3_566 ?
Cl6 Cd2 Cl5 94.07(7) . 3_566 ?
Cl4 Cd2 Cl5 96.40(7) 3_566 . ?
Cl4 Cd2 Cl5 83.60(7) . . ?
Cl6 Cd2 Cl5 94.07(7) 3_566 . ?
Cl6 Cd2 Cl5 85.92(7) . . ?
Cl5 Cd2 Cl5 180.0 3_566 . ?
Cd2 Cl4 Cd1 82.87(7) . . ?
Cd2 Cl5 Cd1 80.28(6) . . ?
Cd2 Cl6 Cd1 79.36(6) . . ?
C11 N1 C10 126.4(7) . . ?
C11 N1 H1 116.8 . . ?
C10 N1 H1 116.8 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C8 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C8 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C13 C1 C2 122.7(8) . . ?
C13 C1 N2 117.7(8) . . ?
C2 C1 N2 119.5(8) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.9(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C12 118.7(8) . . ?
C3 C4 C5 121.6(8) . . ?
C12 C4 C5 119.7(7) . . ?
C6 C5 C10 117.0(7) . . ?
C6 C5 C4 124.6(7) . . ?
C10 C5 C4 118.3(7) . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.2(8) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 122.3(7) . . ?
C9 C8 N3 118.4(7) . . ?
C7 C8 N3 119.2(7) . . ?
C8 C9 C10 118.7(7) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N1 C10 C9 119.9(7) . . ?
N1 C10 C5 118.3(7) . . ?
C9 C10 C5 121.8(7) . . ?
N1 C11 C12 117.5(7) . . ?
N1 C11 C14 115.7(7) . . ?
C12 C11 C14 126.8(7) . . ?
C4 C12 C13 119.5(7) . . ?
C4 C12 C11 119.8(7) . . ?
C13 C12 C11 120.8(8) . . ?
C1 C13 C12 118.2(8) . . ?
C1 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C19 119.3(8) . . ?
C15 C14 C11 119.8(7) . . ?
C19 C14 C11 120.6(7) . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.3(8) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 O1 H1A 109.5 . . ?

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
Cl4 Cd2 Cl4 Cd1 -176(14) 3_566 . . . ?
Cl6 Cd2 Cl4 Cd1 136.52(7) 3_566 . . . ?
Cl6 Cd2 Cl4 Cd1 -43.48(7) . . . . ?
Cl5 Cd2 Cl4 Cd1 -137.07(7) 3_566 . . . ?
Cl5 Cd2 Cl4 Cd1 42.93(7) . . . . ?
Cl2 Cd1 Cl4 Cd2 128.17(7) . . . . ?
Cl3 Cd1 Cl4 Cd2 -31.6(5) . . . . ?
Cl1 Cd1 Cl4 Cd2 -133.26(7) . . . . ?
Cl5 Cd1 Cl4 Cd2 -41.44(6) . . . . ?
Cl6 Cd1 Cl4 Cd2 40.40(7) . . . . ?
Cl4 Cd2 Cl5 Cd1 138.13(6) 3_566 . . . ?
Cl4 Cd2 Cl5 Cd1 -41.87(6) . . . . ?
Cl6 Cd2 Cl5 Cd1 -136.10(6) 3_566 . . . ?
Cl6 Cd2 Cl5 Cd1 43.90(6) . . . . ?
Cl5 Cd2 Cl5 Cd1 110(4) 3_566 . . . ?
Cl2 Cd1 Cl5 Cd2 -16.3(3) . . . . ?
Cl3 Cd1 Cl5 Cd2 -137.88(6) . . . . ?
Cl1 Cd1 Cl5 Cd2 130.48(6) . . . . ?
Cl4 Cd1 Cl5 Cd2 40.52(6) . . . . ?
Cl6 Cd1 Cl5 Cd2 -40.74(6) . . . . ?
Cl4 Cd2 Cl6 Cd1 -138.77(6) 3_566 . . . ?
Cl4 Cd2 Cl6 Cd1 41.23(6) . . . . ?
Cl6 Cd2 Cl6 Cd1 -110(5) 3_566 . . . ?
Cl5 Cd2 Cl6 Cd1 137.33(6) 3_566 . . . ?
Cl5 Cd2 Cl6 Cd1 -42.67(6) . . . . ?
Cl2 Cd1 Cl6 Cd2 -133.57(7) . . . . ?
Cl3 Cd1 Cl6 Cd2 130.93(7) . . . . ?
Cl1 Cd1 Cl6 Cd2 -7.2(4) . . . . ?
Cl4 Cd1 Cl6 Cd2 -40.07(7) . . . . ?
Cl5 Cd1 Cl6 Cd2 41.32(6) . . . . ?
C13 C1 C2 C3 -1.6(13) . . . . ?
N2 C1 C2 C3 173.9(8) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C2 C3 C4 C12 2.7(12) . . . . ?
C2 C3 C4 C5 -176.9(8) . . . . ?
C3 C4 C5 C6 3.1(13) . . . . ?
C12 C4 C5 C6 -176.5(8) . . . . ?
C3 C4 C5 C10 -179.1(7) . . . . ?
C12 C4 C5 C10 1.3(11) . . . . ?
C10 C5 C6 C7 0.8(12) . . . . ?
C4 C5 C6 C7 178.7(8) . . . . ?
C5 C6 C7 C8 0.2(13) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C6 C7 C8 N3 -178.8(7) . . . . ?
C7 C8 C9 C10 0.8(12) . . . . ?
N3 C8 C9 C10 178.6(7) . . . . ?
C11 N1 C10 C9 177.7(7) . . . . ?
C11 N1 C10 C5 -0.9(11) . . . . ?
C8 C9 C10 N1 -178.3(7) . . . . ?
C8 C9 C10 C5 0.3(12) . . . . ?
C6 C5 C10 N1 177.6(7) . . . . ?
C4 C5 C10 N1 -0.4(11) . . . . ?
C6 C5 C10 C9 -1.1(11) . . . . ?
C4 C5 C10 C9 -179.0(7) . . . . ?
C10 N1 C11 C12 1.3(11) . . . . ?
C10 N1 C11 C14 179.7(7) . . . . ?
C3 C4 C12 C13 -0.9(11) . . . . ?
C5 C4 C12 C13 178.7(7) . . . . ?
C3 C4 C12 C11 179.4(7) . . . . ?
C5 C4 C12 C11 -1.0(11) . . . . ?
N1 C11 C12 C4 -0.3(11) . . . . ?
C14 C11 C12 C4 -178.4(7) . . . . ?
N1 C11 C12 C13 -179.9(7) . . . . ?
C14 C11 C12 C13 1.9(12) . . . . ?
C2 C1 C13 C12 3.2(12) . . . . ?
N2 C1 C13 C12 -172.3(7) . . . . ?
C4 C12 C13 C1 -1.9(11) . . . . ?
C11 C12 C13 C1 177.8(7) . . . . ?
N1 C11 C14 C15 -39.6(11) . . . . ?
C12 C11 C14 C15 138.6(8) . . . . ?
N1 C11 C14 C19 133.9(8) . . . . ?
C12 C11 C14 C19 -47.9(12) . . . . ?
C19 C14 C15 C16 1.5(12) . . . . ?
C11 C14 C15 C16 175.1(8) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C16 C17 C18 C19 -1.5(15) . . . . ?
C17 C18 C19 C14 3.7(14) . . . . ?
C15 C14 C19 C18 -3.7(13) . . . . ?
C11 C14 C19 C18 -177.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.594
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.137


#####END

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 704018'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cd Cl4 N2 O'
_chemical_formula_weight         456.45

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   7.2994(15)
_cell_length_b                   7.4104(15)
_cell_length_c                   30.527(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1651.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4523
_exptl_absorpt_correction_T_max  0.6092
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      299(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10975
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.03
_reflns_number_total             1467
_reflns_number_gt                1310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0330P)²+4.5861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0092(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1467
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.0000 0.5000 0.5000 0.02504(17) Uani 1 2 d S . .
Cl2 Cl 0.29955(12) 0.29988(12) 0.51246(3) 0.0317(3) Uani 1 1 d . . .
Cl1 Cl 0.05229(15) 0.51947(12) 0.41801(3) 0.0361(3) Uani 1 1 d . . .
O1 O 0.5000 0.7341(6) 0.2500 0.0583(14) Uani 1 2 d S . .
C3 C 0.6133(6) 0.7190(5) 0.32149(13) 0.0409(10) Uani 1 1 d . . .
H3A H 0.6887 0.8164 0.3149 0.049 Uiso 1 1 calc R . .
C1 C 0.4983(5) 0.5055(5) 0.37276(13) 0.0308(9) Uani 1 1 d . . .
C4 C 0.5066(6) 0.6427(6) 0.28956(11) 0.0357(10) Uani 1 1 d . . .
C6 C 0.3958(6) 0.4243(6) 0.34052(12) 0.0404(10) Uani 1 1 d . . .
H6A H 0.3248 0.3235 0.3470 0.048 Uiso 1 1 calc R . .
N1 N 0.4792(4) 0.4451(5) 0.41823(10) 0.0336(7) Uani 1 1 d . . .
H1A H 0.3969 0.3567 0.4196 0.050 Uiso 1 1 calc R . .
H1B H 0.4424 0.5370 0.4348 0.050 Uiso 1 1 calc R . .
H1C H 0.5867 0.4049 0.4279 0.050 Uiso 1 1 calc R . .
C5 C 0.3990(7) 0.4936(6) 0.29828(13) 0.0453(11) Uani 1 1 d . . .
H5A H 0.3299 0.4404 0.2762 0.054 Uiso 1 1 calc R . .
C2 C 0.6086(5) 0.6506(5) 0.36358(12) 0.0349(9) Uani 1 1 d . . .
H2A H 0.6796 0.7025 0.3855 0.042 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0257(2) 0.0255(2) 0.0239(2) 0.00130(13) 0.00033(13) 0.00021(14)
Cl2 0.0310(5) 0.0310(5) 0.0332(5) -0.0013(4) -0.0014(4) 0.0091(4)
Cl1 0.0441(5) 0.0396(5) 0.0245(5) -0.0010(4) 0.0026(4) 0.0013(4)
O1 0.116(4) 0.039(2) 0.021(2) 0.000 -0.002(2) 0.000
C3 0.055(3) 0.038(2) 0.0300(19) 0.0009(17) 0.0035(18) -0.014(2)
C1 0.033(2) 0.036(2) 0.024(2) -0.0012(15) 0.0027(14) 0.0035(16)
C4 0.052(3) 0.035(2) 0.021(2) -0.0006(15) 0.0028(17) 0.0032(18)
C6 0.049(2) 0.044(2) 0.0278(19) -0.0020(17) 0.0009(18) -0.016(2)
N1 0.0427(19) 0.0357(17) 0.0224(16) 0.0016(14) 0.0018(14) 0.0002(14)
C5 0.055(3) 0.054(3) 0.027(2) -0.0081(18) -0.006(2) -0.012(2)
C2 0.038(2) 0.039(2) 0.0274(18) -0.0032(16) -0.0067(16) -0.0053(18)

_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 Cl1 2.5361(11) 5_566 ?
Cd1 Cl1 2.5361(10) . ?
Cd1 Cl2 2.6693(9) . ?
Cd1 Cl2 2.6693(9) 5_566 ?
Cd1 Cl2 2.6877(10) 4_456 ?
Cd1 Cl2 2.6877(10) 8_665 ?
Cl2 Cd1 2.6877(9) 4_556 ?
O1 C4 1.386(4) 3_655 ?
O1 C4 1.386(4) . ?
C3 C4 1.370(6) . ?
C3 C2 1.381(5) . ?
C3 H3A 0.9300 . ?
C1 C2 1.372(5) . ?
C1 C6 1.375(6) . ?
C1 N1 1.465(5) . ?
C4 C5 1.382(6) . ?
C6 C5 1.388(6) . ?
C6 H6A 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C5 H5A 0.9300 . ?
C2 H2A 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
Cl1 Cd1 Cl1 180.0 5_566 . ?
Cl1 Cd1 Cl2 87.19(3) 5_566 . ?
Cl1 Cd1 Cl2 92.81(3) . . ?
Cl1 Cd1 Cl2 92.81(3) 5_566 5_566 ?
Cl1 Cd1 Cl2 87.19(3) . 5_566 ?
Cl2 Cd1 Cl2 180.0 . 5_566 ?
Cl1 Cd1 Cl2 90.62(3) 5_566 4_456 ?
Cl1 Cd1 Cl2 89.38(3) . 4_456 ?
Cl2 Cd1 Cl2 90.387(17) . 4_456 ?
Cl2 Cd1 Cl2 89.613(17) 5_566 4_456 ?
Cl1 Cd1 Cl2 89.38(3) 5_566 8_665 ?
Cl1 Cd1 Cl2 90.62(3) . 8_665 ?
Cl2 Cd1 Cl2 89.613(17) . 8_665 ?
Cl2 Cd1 Cl2 90.387(17) 5_566 8_665 ?
Cl2 Cd1 Cl2 180.00(4) 4_456 8_665 ?
Cd1 Cl2 Cd1 152.26(4) . 4_556 ?
C4 O1 C4 121.4(5) 3_655 . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 119.5(3) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 O1 116.0(4) . . ?
C5 C4 O1 122.6(4) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 0.89 2.53 3.162(4) 128.9 8_655
N1 H1B Cl2 0.89 2.76 3.264(3) 117.5 5_666
N1 H1C Cl2 0.89 2.83 3.639(3) 151.2 4_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.078

