# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Daofeng Sun'
_publ_contact_author_email       DFSUN@SDU.EDU.CN

_publ_section_title              
;
1D zigzag chain vs 1D helical chain: the role
of the supramolecular interactions in the formation of chiral
architecture
;
loop_
_publ_author_name
'Daofeng Sun'
'Fangna Dai'
'Haiyan He'
'Yanxiong Ke'
'Guoqing Zhang'
;
Xiaoliang Zhao
;

# Attachment '1.cif'

data_test
_database_code_depnum_ccdc_archive 'CCDC 737145'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 Cd I3 N5 O4'
_chemical_formula_weight         803.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/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                   9.701(2)
_cell_length_b                   24.227(5)
_cell_length_c                   9.861(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.821(4)
_cell_angle_gamma                90.00
_cell_volume                     2151.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2866
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_T_max  0.6169
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            12343
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4889
_reflns_number_gt                3274
_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)+(0.1488P)²+62.8777P] 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         4889
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3150
_refine_ls_wR_factor_gt          0.2895
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Cd Cd 0.33707(13) 0.09021(5) 0.17989(15) 0.0437(4) Uani 1 1 d . . .
C1 C 0.6170(19) 0.1358(8) 0.2600(19) 0.046(4) Uani 1 1 d . . .
C2 C 0.7665(18) 0.1624(8) 0.3197(17) 0.042(4) Uani 1 1 d . . .
C3 C 0.7836(16) 0.2127(7) 0.385(2) 0.044(4) Uani 1 1 d . . .
C4 C 0.9191(19) 0.2405(8) 0.443(2) 0.049(4) Uani 1 1 d . . .
C5 C 1.0412(17) 0.2119(7) 0.423(2) 0.043(4) Uani 1 1 d . . .
C6 C 1.0266(19) 0.1628(7) 0.3637(19) 0.042(4) Uani 1 1 d . . .
C7 C 1.1592(17) 0.1324(7) 0.3418(17) 0.035(3) Uani 1 1 d . . .
C8 C 0.889(2) 0.1360(7) 0.310(2) 0.045(4) Uani 1 1 d . . .
C9 C 0.367(3) -0.0440(12) 0.185(3) 0.087(8) Uani 1 1 d . . .
H9 H 0.3720 -0.0443 0.0923 0.104 Uiso 1 1 calc R . .
C10 C 0.379(4) -0.0872(12) 0.262(4) 0.097(9) Uani 1 1 d . . .
H10 H 0.3947 -0.1231 0.2384 0.116 Uiso 1 1 calc R . .
C11 C 0.331(3) -0.0128(10) 0.368(3) 0.070(6) Uani 1 1 d . . .
H11 H 0.3039 0.0103 0.4294 0.084 Uiso 1 1 calc R . .
C12 C 0.288(3) 0.0986(10) -0.160(2) 0.067(6) Uani 1 1 d . . .
H12 H 0.3903 0.1026 -0.1331 0.081 Uiso 1 1 calc R . .
C13 C 0.080(2) 0.0871(11) -0.142(3) 0.073(7) Uani 1 1 d . . .
H13 H 0.0070 0.0790 -0.1049 0.088 Uiso 1 1 calc R . .
C14 C 0.054(3) 0.0986(14) -0.288(3) 0.089(9) Uani 1 1 d . . .
H14 H -0.0376 0.1036 -0.3635 0.107 Uiso 1 1 calc R . .
O1 O 0.5314(18) 0.1433(8) 0.1298(19) 0.088(6) Uani 1 1 d . . .
O2 O 0.5729(15) 0.1088(7) 0.3428(16) 0.064(4) Uani 1 1 d . . .
O3 O 1.1701(14) 0.1398(5) 0.2233(14) 0.049(3) Uani 1 1 d . . .
O4 O 1.2448(17) 0.1051(7) 0.4440(19) 0.072(4) Uani 1 1 d . . .
I1 I 0.60308(16) 0.25146(7) 0.4143(2) 0.0768(6) Uani 1 1 d . . .
I2 I 1.25165(15) 0.25033(7) 0.5061(2) 0.0775(6) Uani 1 1 d . . .
I3 I 0.8710(2) 0.05510(7) 0.2271(3) 0.0951(7) Uani 1 1 d . . .
N1 N 0.9357(17) 0.2898(8) 0.513(2) 0.068(5) Uani 1 1 d . . .
N2 N 0.3459(19) 0.0020(7) 0.251(2) 0.056(4) Uani 1 1 d . . .
N3 N 0.362(3) -0.0691(9) 0.392(3) 0.090(7) Uani 1 1 d . . .
N4 N 0.2189(18) 0.0894(7) -0.0674(18) 0.056(4) Uani 1 1 d . . .
N5 N 0.191(3) 0.1011(9) -0.295(2) 0.083(6) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O3 2.182(11) 1_455 ?
Cd N2 2.240(17) . ?
Cd N4 2.277(17) . ?
Cd O2 2.299(14) . ?
Cd O1 2.480(15) . ?
C1 O2 1.24(2) . ?
C1 O1 1.26(2) . ?
C1 C2 1.49(2) . ?
C2 C3 1.36(3) . ?
C2 C8 1.38(2) . ?
C3 C4 1.40(2) . ?
C3 I1 2.098(14) . ?
C4 N1 1.36(2) . ?
C4 C5 1.45(2) . ?
C5 C6 1.31(2) . ?
C5 I2 2.112(15) . ?
C6 C8 1.40(2) . ?
C6 C7 1.56(2) . ?
C7 O3 1.225(19) . ?
C7 O4 1.23(2) . ?
C8 I3 2.107(17) . ?
C9 C10 1.28(4) . ?
C9 N2 1.35(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.41(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.27(3) . ?
C11 N3 1.40(3) . ?
C11 H11 0.9300 . ?
C12 N5 1.32(3) . ?
C12 N4 1.34(3) . ?
C12 H12 0.9300 . ?
C13 N4 1.28(3) . ?
C13 C14 1.39(4) . ?
C13 H13 0.9300 . ?
C14 N5 1.36(3) . ?
C14 H14 0.9300 . ?
O3 Cd 2.182(11) 1_655 ?

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
O3 Cd N2 114.1(5) 1_455 . ?
O3 Cd N4 95.7(5) 1_455 . ?
N2 Cd N4 105.8(7) . . ?
O3 Cd O2 111.9(6) 1_455 . ?
N2 Cd O2 93.2(6) . . ?
N4 Cd O2 136.4(5) . . ?
O3 Cd O1 115.3(6) 1_455 . ?
N2 Cd O1 127.9(6) . . ?
N4 Cd O1 84.7(6) . . ?
O2 Cd O1 53.5(5) . . ?
O2 C1 O1 119.4(17) . . ?
O2 C1 C2 119.3(15) . . ?
O1 C1 C2 121.1(17) . . ?
C3 C2 C8 119.4(15) . . ?
C3 C2 C1 120.2(15) . . ?
C8 C2 C1 120.5(17) . . ?
C2 C3 C4 123.9(14) . . ?
C2 C3 I1 120.3(11) . . ?
C4 C3 I1 115.8(13) . . ?
N1 C4 C3 123.3(15) . . ?
N1 C4 C5 122.8(15) . . ?
C3 C4 C5 113.9(15) . . ?
C6 C5 C4 122.5(15) . . ?
C6 C5 I2 120.2(12) . . ?
C4 C5 I2 117.2(12) . . ?
C5 C6 C8 121.2(16) . . ?
C5 C6 C7 122.0(15) . . ?
C8 C6 C7 116.7(15) . . ?
O3 C7 O4 125.9(15) . . ?
O3 C7 C6 115.5(14) . . ?
O4 C7 C6 118.5(14) . . ?
C2 C8 C6 119.0(16) . . ?
C2 C8 I3 120.6(14) . . ?
C6 C8 I3 120.4(12) . . ?
C10 C9 N2 113(3) . . ?
C10 C9 H9 123.7 . . ?
N2 C9 H9 123.7 . . ?
C9 C10 N3 106(3) . . ?
C9 C10 H10 127.1 . . ?
N3 C10 H10 127.1 . . ?
N2 C11 N3 110(2) . . ?
N2 C11 H11 125.2 . . ?
N3 C11 H11 125.2 . . ?
N5 C12 N4 110(2) . . ?
N5 C12 H12 125.0 . . ?
N4 C12 H12 125.0 . . ?
N4 C13 C14 110(2) . . ?
N4 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
N5 C14 C13 105(2) . . ?
N5 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
C1 O1 Cd 89.0(11) . . ?
C1 O2 Cd 98.1(11) . . ?
C7 O3 Cd 116.2(11) . 1_655 ?
C11 N2 C9 107(2) . . ?
C11 N2 Cd 123.5(16) . . ?
C9 N2 Cd 129.2(17) . . ?
C11 N3 C10 104(2) . . ?
C13 N4 C12 108(2) . . ?
C13 N4 Cd 128.5(15) . . ?
C12 N4 Cd 123.3(14) . . ?
C12 N5 C14 107(2) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         3.690
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.327

# Attachment '2.cif'

data_e
_database_code_depnum_ccdc_archive 'CCDC 737146'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Cd I3 N3 O5'
_chemical_formula_weight         795.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.3689(3)
_cell_length_b                   11.3689(3)
_cell_length_c                   16.5658(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2141.16(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4101
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      22.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_T_max  0.6156
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            14175
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         26.38
_reflns_number_total             2194
_reflns_number_gt                1796
_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)+(0.0542P)²+4.5691P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_number_reflns         2194
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cd Cd 0.63502(6) 0.63502(6) 0.5000 0.0627(3) Uani 1 2 d S . .
I2 I 0.53163(5) 0.46837(5) 0.2500 0.0826(3) Uani 1 2 d S . .
I1 I 0.28595(6) 0.87126(7) 0.41591(4) 0.0800(2) Uani 1 1 d . . .
N1 N 0.1397(6) 0.8603(6) 0.2500 0.074(3) Uani 1 2 d S . .
C1 C 0.4756(9) 0.6655(8) 0.3850(6) 0.065(2) Uani 1 1 d . . .
C2 C 0.3901(7) 0.6763(7) 0.3150(5) 0.055(2) Uani 1 1 d . . .
C3 C 0.3029(7) 0.7606(7) 0.3151(5) 0.056(2) Uani 1 1 d . . .
C4 C 0.2252(6) 0.7748(6) 0.2500 0.055(3) Uani 1 2 d S . .
C5 C 0.4012(6) 0.5988(6) 0.2500 0.054(3) Uani 1 2 d S . .
O1 O 0.5683(6) 0.7187(8) 0.3802(4) 0.086(2) Uani 1 1 d . . .
N3 N 0.6121(10) 0.8692(8) 0.6633(6) 0.094(3) Uani 1 1 d . . .
C6 C 0.7163(12) 0.8493(13) 0.6260(9) 0.106(5) Uani 1 1 d . . .
C7 C 0.5126(12) 0.8258(14) 0.6136(13) 0.155(9) Uani 1 1 d . . .
H7A H 0.4399 0.8412 0.6411 0.232 Uiso 1 1 calc R . .
H7B H 0.5209 0.7427 0.6052 0.232 Uiso 1 1 calc R . .
H7C H 0.5126 0.8654 0.5625 0.232 Uiso 1 1 calc R . .
C8 C 0.6007(17) 0.9223(16) 0.7429(11) 0.147(7) Uani 1 1 d . . .
H8A H 0.6409 0.8745 0.7819 0.220 Uiso 1 1 calc R . .
H8B H 0.5190 0.9277 0.7570 0.220 Uiso 1 1 calc R . .
H8C H 0.6347 0.9995 0.7423 0.220 Uiso 1 1 calc R . .
O3B O 0.7164(14) 0.8022(11) 0.5508(8) 0.074(4) Uani 0.50 1 d P . .
O2A O 0.4498(16) 0.5845(16) 0.4321(11) 0.054(5) Uiso 0.40 1 d P . .
O2B O 0.4470(12) 0.6115(11) 0.4500(7) 0.061(4) Uiso 0.60 1 d P . .


_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
Cd O3B 2.276(13) 7_556 ?
Cd O3B 2.276(13) . ?
Cd O2B 2.308(13) . ?
Cd O2B 2.308(13) 7_556 ?
Cd O1 2.328(7) 7_556 ?
Cd O1 2.328(7) . ?
Cd O2A 2.456(18) . ?
Cd O2A 2.456(18) 7_556 ?
Cd C1 2.653(10) . ?
Cd C1 2.653(10) 7_556 ?
I2 C5 2.097(10) . ?
I1 C3 2.100(9) . ?
N1 C4 1.375(14) . ?
C1 O1 1.217(12) . ?
C1 O2A 1.242(19) . ?
C1 O2B 1.281(14) . ?
C1 C2 1.517(13) . ?
C2 C3 1.379(11) . ?
C2 C5 1.397(11) . ?
C3 C4 1.403(10) . ?
C4 C3 1.403(10) 8_665 ?
C5 C2 1.397(11) 8_665 ?
N3 C6 1.355(15) . ?
N3 C8 1.456(17) . ?
N3 C7 1.483(17) . ?
C6 O3B 1.355(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O3B Cd O3B 57.2(7) 7_556 . ?
O3B Cd O2B 133.4(4) 7_556 . ?
O3B Cd O2B 127.3(5) . . ?
O3B Cd O2B 127.3(5) 7_556 7_556 ?
O3B Cd O2B 133.4(4) . 7_556 ?
O2B Cd O2B 85.1(6) . 7_556 ?
O3B Cd O1 96.1(4) 7_556 7_556 ?
O3B Cd O1 77.9(4) . 7_556 ?
O2B Cd O1 130.3(4) . 7_556 ?
O2B Cd O1 55.9(3) 7_556 7_556 ?
O3B Cd O1 77.9(4) 7_556 . ?
O3B Cd O1 96.1(4) . . ?
O2B Cd O1 55.9(3) . . ?
O2B Cd O1 130.3(4) 7_556 . ?
O1 Cd O1 173.3(4) 7_556 . ?
O3B Cd O2A 129.9(5) 7_556 . ?
O3B Cd O2A 135.5(6) . . ?
O2B Cd O2A 9.7(5) . . ?
O2B Cd O2A 81.3(4) 7_556 . ?
O1 Cd O2A 131.7(5) 7_556 . ?
O1 Cd O2A 54.9(4) . . ?
O3B Cd O2A 135.5(6) 7_556 7_556 ?
O3B Cd O2A 129.9(5) . 7_556 ?
O2B Cd O2A 81.3(4) . 7_556 ?
O2B Cd O2A 9.7(5) 7_556 7_556 ?
O1 Cd O2A 54.9(4) 7_556 7_556 ?
O1 Cd O2A 131.7(5) . 7_556 ?
O2A Cd O2A 79.0(8) . 7_556 ?
O3B Cd C1 104.6(4) 7_556 . ?
O3B Cd C1 115.8(4) . . ?
O2B Cd C1 28.9(4) . . ?
O2B Cd C1 107.5(4) 7_556 . ?
O1 Cd C1 159.1(3) 7_556 . ?
O1 Cd C1 27.3(3) . . ?
O2A Cd C1 27.8(5) . . ?
O2A Cd C1 106.3(4) 7_556 . ?
O3B Cd C1 115.8(4) 7_556 7_556 ?
O3B Cd C1 104.6(4) . 7_556 ?
O2B Cd C1 107.5(4) . 7_556 ?
O2B Cd C1 28.9(4) 7_556 7_556 ?
O1 Cd C1 27.3(3) 7_556 7_556 ?
O1 Cd C1 159.1(3) . 7_556 ?
O2A Cd C1 106.3(4) . 7_556 ?
O2A Cd C1 27.8(5) 7_556 7_556 ?
C1 Cd C1 134.0(4) . 7_556 ?
O1 C1 O2A 127.8(12) . . ?
O1 C1 O2B 120.8(10) . . ?
O2A C1 O2B 19.5(10) . . ?
O1 C1 C2 117.7(8) . . ?
O2A C1 C2 112.9(12) . . ?
O2B C1 C2 121.2(10) . . ?
O1 C1 Cd 61.3(5) . . ?
O2A C1 Cd 67.2(9) . . ?
O2B C1 Cd 60.5(7) . . ?
C2 C1 Cd 175.4(6) . . ?
C3 C2 C5 120.2(8) . . ?
C3 C2 C1 121.1(8) . . ?
C5 C2 C1 118.7(7) . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 I1 118.9(7) . . ?
C4 C3 I1 119.0(6) . . ?
N1 C4 C3 121.8(5) . . ?
N1 C4 C3 121.8(5) . 8_665 ?
C3 C4 C3 116.4(10) . 8_665 ?
C2 C5 C2 118.7(10) . 8_665 ?
C2 C5 I2 120.6(5) . . ?
C2 C5 I2 120.6(5) 8_665 . ?
C1 O1 Cd 91.4(6) . . ?
C6 N3 C8 124.0(14) . . ?
C6 N3 C7 111.0(13) . . ?
C8 N3 C7 124.9(14) . . ?
O3B C6 N3 119.1(15) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 O3B Cd 132.1(10) . . ?
C1 O2A Cd 84.9(10) . . ?
C1 O2B Cd 90.7(8) . . ?

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
O3B Cd C1 O1 -12.8(8) 7_556 . . . ?
O3B Cd C1 O1 47.4(8) . . . . ?
O2B Cd C1 O1 168.7(12) . . . . ?
O2B Cd C1 O1 -150.4(7) 7_556 . . . ?
O1 Cd C1 O1 175.2(3) 7_556 . . . ?
O2A Cd C1 O1 -170.9(13) . . . . ?
O2A Cd C1 O1 -160.4(7) 7_556 . . . ?
C1 Cd C1 O1 -163.9(7) 7_556 . . . ?
O3B Cd C1 O2A 158.2(11) 7_556 . . . ?
O3B Cd C1 O2A -141.6(10) . . . . ?
O2B Cd C1 O2A -20.4(11) . . . . ?
O2B Cd C1 O2A 20.6(11) 7_556 . . . ?
O1 Cd C1 O2A -13.9(14) 7_556 . . . ?
O1 Cd C1 O2A 170.9(13) . . . . ?
O2A Cd C1 O2A 10.5(14) 7_556 . . . ?
C1 Cd C1 O2A 7.1(10) 7_556 . . . ?
O3B Cd C1 O2B 178.5(9) 7_556 . . . ?
O3B Cd C1 O2B -121.3(8) . . . . ?
O2B Cd C1 O2B 40.9(11) 7_556 . . . ?
O1 Cd C1 O2B 6.5(13) 7_556 . . . ?
O1 Cd C1 O2B -168.7(12) . . . . ?
O2A Cd C1 O2B 20.4(11) . . . . ?
O2A Cd C1 O2B 30.9(9) 7_556 . . . ?
C1 Cd C1 O2B 27.4(8) 7_556 . . . ?
O3B Cd C1 C2 66(8) 7_556 . . . ?
O3B Cd C1 C2 126(8) . . . . ?
O2B Cd C1 C2 -113(8) . . . . ?
O2B Cd C1 C2 -72(8) 7_556 . . . ?
O1 Cd C1 C2 -106(8) 7_556 . . . ?
O1 Cd C1 C2 79(8) . . . . ?
O2A Cd C1 C2 -92(8) . . . . ?
O2A Cd C1 C2 -82(8) 7_556 . . . ?
C1 Cd C1 C2 -85(8) 7_556 . . . ?
O1 C1 C2 C3 -92.8(11) . . . . ?
O2A C1 C2 C3 100.6(13) . . . . ?
O2B C1 C2 C3 80.8(13) . . . . ?
Cd C1 C2 C3 -169(8) . . . . ?
O1 C1 C2 C5 87.2(10) . . . . ?
O2A C1 C2 C5 -79.4(13) . . . . ?
O2B C1 C2 C5 -99.2(11) . . . . ?
Cd C1 C2 C5 11(8) . . . . ?
C5 C2 C3 C4 -2.1(11) . . . . ?
C1 C2 C3 C4 177.9(7) . . . . ?
C5 C2 C3 I1 177.9(4) . . . . ?
C1 C2 C3 I1 -2.1(10) . . . . ?
C2 C3 C4 N1 -178.9(6) . . . . ?
I1 C3 C4 N1 1.1(6) . . . . ?
C2 C3 C4 C3 1.1(6) . . . 8_665 ?
I1 C3 C4 C3 -178.9(6) . . . 8_665 ?
C3 C2 C5 C2 1.0(5) . . . 8_665 ?
C1 C2 C5 C2 -179.0(8) . . . 8_665 ?
C3 C2 C5 I2 -179.0(5) . . . . ?
C1 C2 C5 I2 1.0(8) . . . . ?
O2A C1 O1 Cd -10.6(16) . . . . ?
O2B C1 O1 Cd 11.5(12) . . . . ?
C2 C1 O1 Cd -174.9(7) . . . . ?
O3B Cd O1 C1 167.4(8) 7_556 . . . ?
O3B Cd O1 C1 -138.2(7) . . . . ?
O2B Cd O1 C1 -6.6(7) . . . . ?
O2B Cd O1 C1 38.2(8) 7_556 . . . ?
O1 Cd O1 C1 -165.2(6) 7_556 . . . ?
O2A Cd O1 C1 5.2(8) . . . . ?
O2A Cd O1 C1 25.5(9) 7_556 . . . ?
C1 Cd O1 C1 34.1(14) 7_556 . . . ?
C8 N3 C6 O3B -178.3(14) . . . . ?
C7 N3 C6 O3B 3.8(16) . . . . ?
N3 C6 O3B Cd -54.9(19) . . . . ?
O3B Cd O3B C6 -151(2) 7_556 . . . ?
O2B Cd O3B C6 86.9(15) . . . . ?
O2B Cd O3B C6 -38.1(18) 7_556 . . . ?
O1 Cd O3B C6 -45.0(14) 7_556 . . . ?
O1 Cd O3B C6 138.1(15) . . . . ?
O2A Cd O3B C6 93.8(16) . . . . ?
O2A Cd O3B C6 -26.0(18) 7_556 . . . ?
C1 Cd O3B C6 118.2(14) . . . . ?
C1 Cd O3B C6 -39.1(15) 7_556 . . . ?
O1 C1 O2A Cd 10.1(15) . . . . ?
O2B C1 O2A Cd -65(4) . . . . ?
C2 C1 O2A Cd 175.0(7) . . . . ?
O3B Cd O2A C1 -28.0(14) 7_556 . . . ?
O3B Cd O2A C1 53.0(13) . . . . ?
O2B Cd O2A C1 87(4) . . . . ?
O2B Cd O2A C1 -160.2(10) 7_556 . . . ?
O1 Cd O2A C1 173.4(7) 7_556 . . . ?
O1 Cd O2A C1 -5.1(7) . . . . ?
O2A Cd O2A C1 -169.7(14) 7_556 . . . ?
C1 Cd O2A C1 -174.7(7) 7_556 . . . ?
O1 C1 O2B Cd -11.6(12) . . . . ?
O2A C1 O2B Cd 106(4) . . . . ?
C2 C1 O2B Cd 175.1(8) . . . . ?
O3B Cd O2B C1 -2.0(12) 7_556 . . . ?
O3B Cd O2B C1 75.5(9) . . . . ?
O2B Cd O2B C1 -141.1(10) 7_556 . . . ?
O1 Cd O2B C1 -177.0(6) 7_556 . . . ?
O1 Cd O2B C1 6.2(6) . . . . ?
O2A Cd O2B C1 -75(4) . . . . ?
O2A Cd O2B C1 -150.1(9) 7_556 . . . ?
C1 Cd O2B C1 -159.7(6) 7_556 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.114


