# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zhang, Jie'
_publ_contact_author_email       zhangjie@fjirsm.ac.cn

_publ_section_title              
;
2D flexible metal-organic frameworks
with [Cd2(u2-X)2](X = Cl or Br) units exhibiting selective
fluorescence sensing for small molecules
;
_publ_author_name                'Jie Zhang'

# Attachment '- CdBr2-new.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 794140'
#TrackingRef '- CdBr2-new.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Br Cd N2 O11'
_chemical_formula_sum            'C25 H32 Br Cd N2 O11'
_chemical_formula_weight         728.84

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

_cell_length_a                   17.595(4)
_cell_length_b                   18.176(5)
_cell_length_c                   18.778(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6005(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17582
_cell_measurement_theta_min      2.4579
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47069
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.44
_reflns_number_total             6838
_reflns_number_gt                6642
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0360P)^2^+48.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6838
_refine_ls_number_parameters     361
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.100
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.43390(3) 0.02346(3) 0.08747(2) 0.03733(14) Uani 1 1 d . . .
Br1 Br 0.45595(4) 0.08432(4) -0.04163(4) 0.04691(19) Uani 1 1 d . . .
O1 O 0.3036(3) 0.0575(3) 0.0953(3) 0.0660(16) Uani 1 1 d . . .
O2 O 0.3242(3) -0.0460(3) 0.0391(3) 0.0511(12) Uani 1 1 d . . .
O3 O 0.4295(4) 0.1295(4) 0.1700(3) 0.0722(18) Uani 1 1 d . . .
O4 O 0.5401(3) 0.0815(3) 0.1451(3) 0.0612(15) Uani 1 1 d . . .
N1 N 0.6194(4) 0.2377(3) 0.4850(3) 0.0454(14) Uani 1 1 d . . .
N2 N 0.5732(3) 0.0494(3) 0.8089(3) 0.0423(13) Uani 1 1 d . . .
C1 C 0.4991(5) 0.1239(4) 0.1806(4) 0.0497(18) Uani 1 1 d . . .
C2 C 0.5350(4) 0.1681(4) 0.2401(4) 0.0427(15) Uani 1 1 d . . .
C3 C 0.6115(4) 0.1633(4) 0.2539(4) 0.0486(17) Uani 1 1 d . . .
H3 H 0.6423 0.1343 0.2251 0.058 Uiso 1 1 calc R . .
C4 C 0.6431(4) 0.2017(4) 0.3108(4) 0.0503(18) Uani 1 1 d . . .
H4 H 0.6952 0.1991 0.3191 0.060 Uiso 1 1 calc R . .
C5 C 0.5975(5) 0.2434(4) 0.3550(3) 0.0445(16) Uani 1 1 d . . .
C6 C 0.5211(5) 0.2494(5) 0.3399(4) 0.057(2) Uani 1 1 d . . .
H6 H 0.4902 0.2790 0.3679 0.069 Uiso 1 1 calc R . .
C7 C 0.4907(5) 0.2116(5) 0.2835(4) 0.060(2) Uani 1 1 d . . .
H7 H 0.4389 0.2155 0.2742 0.072 Uiso 1 1 calc R . .
C8 C 0.6317(5) 0.2819(4) 0.4186(4) 0.054(2) Uani 1 1 d . . .
H8A H 0.6857 0.2889 0.4109 0.065 Uiso 1 1 calc R . .
H8B H 0.6084 0.3299 0.4241 0.065 Uiso 1 1 calc R . .
C9 C 0.6741(5) 0.1943(4) 0.5097(4) 0.0512(18) Uani 1 1 d . . .
H9 H 0.7192 0.1897 0.4843 0.061 Uiso 1 1 calc R . .
C10 C 0.6649(4) 0.1558(4) 0.5726(4) 0.0505(18) Uani 1 1 d . . .
H10 H 0.7040 0.1263 0.5896 0.061 Uiso 1 1 calc R . .
C11 C 0.5976(4) 0.1612(4) 0.6100(3) 0.0401(14) Uani 1 1 d . . .
C12 C 0.5407(5) 0.2049(5) 0.5815(4) 0.0558(19) Uani 1 1 d . . .
H12 H 0.4939 0.2084 0.6042 0.067 Uiso 1 1 calc R . .
C13 C 0.5537(5) 0.2429(5) 0.5193(4) 0.059(2) Uani 1 1 d . . .
H13 H 0.5156 0.2728 0.5009 0.071 Uiso 1 1 calc R . .
C14 C 0.5880(4) 0.1228(4) 0.6788(3) 0.0414(15) Uani 1 1 d . . .
C15 C 0.6484(4) 0.1147(4) 0.7249(4) 0.0461(16) Uani 1 1 d . . .
H15 H 0.6956 0.1343 0.7132 0.055 Uiso 1 1 calc R . .
C16 C 0.6390(4) 0.0779(4) 0.7879(4) 0.0462(16) Uani 1 1 d . . .
H16 H 0.6810 0.0726 0.8176 0.055 Uiso 1 1 calc R . .
C17 C 0.5137(4) 0.0588(5) 0.7651(4) 0.058(2) Uani 1 1 d . . .
H17 H 0.4670 0.0394 0.7785 0.069 Uiso 1 1 calc R . .
C18 C 0.5184(4) 0.0956(5) 0.7015(4) 0.054(2) Uani 1 1 d . . .
H18 H 0.4752 0.1023 0.6737 0.065 Uiso 1 1 calc R . .
C19 C 0.2801(4) 0.0038(4) 0.0601(4) 0.0428(15) Uani 1 1 d . . .
C20 C 0.1972(4) -0.0005(4) 0.0436(4) 0.0447(16) Uani 1 1 d . . .
C21 C 0.1451(4) 0.0376(5) 0.0844(4) 0.0538(19) Uani 1 1 d . . .
H21 H 0.1618 0.0640 0.1238 0.065 Uiso 1 1 calc R . .
C22 C 0.0693(4) 0.0372(5) 0.0678(4) 0.0526(19) Uani 1 1 d . . .
H22 H 0.0356 0.0633 0.0964 0.063 Uiso 1 1 calc R . .
C23 C 0.0413(4) -0.0009(4) 0.0094(4) 0.0481(17) Uani 1 1 d U . .
C24 C 0.0941(5) -0.0380(6) -0.0308(6) 0.087(3) Uani 1 1 d U . .
H24 H 0.0777 -0.0638 -0.0706 0.104 Uiso 1 1 calc R . .
C25 C 0.1701(5) -0.0383(6) -0.0143(6) 0.086(3) Uani 1 1 d U . .
H25 H 0.2037 -0.0645 -0.0429 0.103 Uiso 1 1 calc R . .
O1W O 0.3402(6) 0.2550(7) 0.1355(7) 0.171(5) Uani 1 1 d . . .
H1C H 0.3438 0.2727 0.0937 0.257 Uiso 1 1 d R . .
H1D H 0.3632 0.2139 0.1380 0.257 Uiso 1 1 d R . .
O2W O 0.2953(7) 0.0794(5) 0.2698(6) 0.165(5) Uani 1 1 d . . .
H2C H 0.3228 0.0819 0.2327 0.247 Uiso 1 1 d R . .
H2D H 0.3061 0.1150 0.2973 0.247 Uiso 1 1 d R . .
O3W O 0.3604(6) 0.2533(7) 0.4922(7) 0.165(5) Uani 1 1 d . . .
H3C H 0.3869 0.2919 0.4863 0.247 Uiso 1 1 d R . .
H3D H 0.3409 0.2358 0.4544 0.247 Uiso 1 1 d R . .
O4W O 0.3294(3) -0.1343(4) -0.0785(3) 0.0721(17) Uani 1 1 d . . .
H4C H 0.3262 -0.1053 -0.0431 0.108 Uiso 1 1 d R . .
H4D H 0.3699 -0.1252 -0.1016 0.108 Uiso 1 1 d R . .
O5W O 0.8298(5) 0.1741(5) 0.7234(7) 0.156(5) Uani 1 1 d . . .
H5C H 0.8311 0.1969 0.7629 0.234 Uiso 1 1 d R . .
H5D H 0.8168 0.1297 0.7306 0.234 Uiso 1 1 d R . .
O6W O 0.7966(5) 0.2966(5) 0.6337(5) 0.119(3) Uani 1 1 d . . .
H6C H 0.7571 0.3163 0.6158 0.178 Uiso 1 1 d R . .
H6D H 0.7995 0.2608 0.6626 0.178 Uiso 1 1 d R . .
O7W O 0.8073(5) 0.0304(5) 0.6758(7) 0.158(5) Uani 1 1 d . . .
H7C H 0.8450 0.0019 0.6693 0.237 Uiso 1 1 d R . .
H7D H 0.7801 -0.0050 0.6908 0.237 Uiso 1 1 d 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 0.0355(2) 0.0430(3) 0.0335(2) -0.00144(19) -0.00109(19) -0.0059(2)
Br1 0.0556(4) 0.0447(4) 0.0405(4) 0.0054(3) 0.0061(3) 0.0042(3)
O1 0.037(3) 0.078(4) 0.082(4) -0.024(3) -0.007(3) -0.005(3)
O2 0.034(3) 0.063(3) 0.056(3) 0.001(3) -0.006(2) 0.005(2)
O3 0.061(4) 0.079(4) 0.077(4) -0.024(3) -0.024(3) -0.006(3)
O4 0.075(4) 0.062(3) 0.046(3) -0.020(3) 0.008(3) -0.020(3)
N1 0.064(4) 0.041(3) 0.031(3) 0.000(2) -0.009(3) -0.011(3)
N2 0.042(3) 0.052(3) 0.033(3) 0.002(2) -0.002(2) 0.002(3)
C1 0.069(5) 0.043(4) 0.038(4) -0.002(3) -0.006(4) -0.017(4)
C2 0.050(4) 0.039(3) 0.038(3) 0.001(3) -0.002(3) -0.006(3)
C3 0.050(4) 0.059(4) 0.037(4) -0.010(3) 0.000(3) 0.003(4)
C4 0.046(4) 0.064(5) 0.040(4) -0.003(3) -0.007(3) -0.007(4)
C5 0.066(5) 0.037(3) 0.030(3) 0.000(3) -0.006(3) -0.011(3)
C6 0.061(5) 0.060(5) 0.051(4) -0.021(4) -0.004(4) 0.011(4)
C7 0.053(5) 0.074(5) 0.052(5) -0.019(4) -0.010(4) 0.008(4)
C8 0.084(6) 0.047(4) 0.033(3) 0.006(3) -0.008(4) -0.017(4)
C9 0.055(4) 0.061(5) 0.038(4) -0.002(3) -0.004(3) -0.008(4)
C10 0.051(4) 0.059(5) 0.041(4) 0.005(3) -0.007(3) 0.000(4)
C11 0.043(4) 0.044(4) 0.034(3) 0.004(3) -0.002(3) 0.000(3)
C12 0.054(4) 0.067(5) 0.047(4) 0.007(4) 0.002(4) 0.012(4)
C13 0.070(6) 0.060(5) 0.047(4) 0.010(4) -0.007(4) 0.009(4)
C14 0.048(4) 0.042(4) 0.035(3) 0.003(3) -0.004(3) 0.001(3)
C15 0.036(4) 0.059(4) 0.043(4) 0.006(3) -0.001(3) -0.004(3)
C16 0.040(4) 0.060(4) 0.038(3) 0.009(3) -0.004(3) -0.004(3)
C17 0.041(4) 0.073(5) 0.059(5) 0.018(4) 0.000(4) -0.005(4)
C18 0.039(4) 0.076(5) 0.049(4) 0.019(4) -0.008(3) 0.002(4)
C19 0.030(3) 0.053(4) 0.046(4) 0.001(3) -0.004(3) -0.001(3)
C20 0.036(4) 0.045(4) 0.054(4) -0.006(3) -0.007(3) 0.000(3)
C21 0.042(4) 0.071(5) 0.048(4) -0.022(4) -0.003(3) -0.001(4)
C22 0.032(3) 0.071(5) 0.055(4) -0.015(4) 0.000(3) 0.008(3)
C23 0.035(3) 0.045(3) 0.064(4) -0.011(3) -0.005(3) 0.002(3)
C24 0.053(5) 0.111(7) 0.097(6) -0.063(5) -0.016(4) 0.020(5)
C25 0.053(5) 0.108(7) 0.097(6) -0.051(5) -0.016(5) 0.018(5)
O1W 0.148(9) 0.170(10) 0.195(12) 0.071(9) 0.042(9) 0.057(9)
O2W 0.194(11) 0.114(7) 0.186(11) -0.021(7) 0.108(9) 0.006(8)
O3W 0.125(8) 0.165(10) 0.204(12) 0.019(9) -0.040(8) -0.065(8)
O4W 0.058(4) 0.093(5) 0.065(4) -0.008(3) 0.004(3) 0.002(3)
O5W 0.089(6) 0.112(7) 0.268(14) 0.010(8) -0.026(8) -0.034(6)
O6W 0.111(7) 0.116(7) 0.129(7) 0.000(6) -0.045(6) 0.019(6)
O7W 0.103(7) 0.122(8) 0.249(14) -0.061(8) 0.052(8) 0.006(6)

_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 N2 2.358(6) 5_656 ?
Cd1 O1 2.380(5) . ?
Cd1 O4 2.404(5) . ?
Cd1 O3 2.474(6) . ?
Cd1 O2 2.479(5) . ?
Cd1 Br1 2.6927(10) . ?
Cd1 Br1 2.8870(10) 5_655 ?
Br1 Cd1 2.8870(10) 5_655 ?
O1 C19 1.250(9) . ?
O2 C19 1.255(8) . ?
O3 C1 1.246(10) . ?
O4 C1 1.248(9) . ?
N1 C9 1.328(10) . ?
N1 C13 1.328(10) . ?
N1 C8 1.498(9) . ?
N2 C16 1.329(9) . ?
N2 C17 1.341(9) . ?
N2 Cd1 2.358(6) 5_656 ?
C1 C2 1.514(9) . ?
C2 C3 1.373(10) . ?
C2 C7 1.377(10) . ?
C3 C4 1.391(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(11) . ?
C5 C8 1.509(9) . ?
C6 C7 1.371(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.381(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(10) . ?
C11 C14 1.479(9) . ?
C12 C13 1.376(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.379(9) . ?
C14 C18 1.387(10) . ?
C15 C16 1.370(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.371(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.494(9) . ?
C20 C25 1.371(11) . ?
C20 C21 1.381(10) . ?
C21 C22 1.370(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(11) . ?
C23 C23 1.496(14) 5 ?
C24 C25 1.372(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1W H1C 0.8501 . ?
O1W H1D 0.8500 . ?
O2W H2C 0.8499 . ?
O2W H2D 0.8500 . ?
O3W H3C 0.8500 . ?
O3W H3D 0.8500 . ?
O4W H4C 0.8501 . ?
O4W H4D 0.8500 . ?
O5W H5C 0.8500 . ?
O5W H5D 0.8500 . ?
O6W H6C 0.8500 . ?
O6W H6D 0.8500 . ?
O7W H7C 0.8499 . ?
O7W H7D 0.8499 . ?

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
N2 Cd1 O1 92.5(2) 5_656 . ?
N2 Cd1 O4 85.2(2) 5_656 . ?
O1 Cd1 O4 127.4(2) . . ?
N2 Cd1 O3 85.4(2) 5_656 . ?
O1 Cd1 O3 74.2(2) . . ?
O4 Cd1 O3 53.15(19) . . ?
N2 Cd1 O2 88.56(19) 5_656 . ?
O1 Cd1 O2 53.48(18) . . ?
O4 Cd1 O2 173.72(19) . . ?
O3 Cd1 O2 127.00(19) . . ?
N2 Cd1 Br1 169.00(14) 5_656 . ?
O1 Cd1 Br1 95.03(16) . . ?
O4 Cd1 Br1 96.48(14) . . ?
O3 Cd1 Br1 104.38(17) . . ?
O2 Cd1 Br1 89.53(12) . . ?
N2 Cd1 Br1 84.28(14) 5_656 5_655 ?
O1 Cd1 Br1 147.34(14) . 5_655 ?
O4 Cd1 Br1 84.86(14) . 5_655 ?
O3 Cd1 Br1 137.42(14) . 5_655 ?
O2 Cd1 Br1 93.89(12) . 5_655 ?
Br1 Cd1 Br1 85.05(3) . 5_655 ?
Cd1 Br1 Cd1 94.95(3) . 5_655 ?
C19 O1 Cd1 94.7(4) . . ?
C19 O2 Cd1 89.9(4) . . ?
C1 O3 Cd1 90.3(5) . . ?
C1 O4 Cd1 93.6(5) . . ?
C9 N1 C13 120.3(6) . . ?
C9 N1 C8 120.4(7) . . ?
C13 N1 C8 119.4(7) . . ?
C16 N2 C17 116.7(6) . . ?
C16 N2 Cd1 120.6(4) . 5_656 ?
C17 N2 Cd1 122.5(5) . 5_656 ?
O3 C1 O4 122.2(7) . . ?
O3 C1 C2 119.0(7) . . ?
O4 C1 C2 118.7(7) . . ?
C3 C2 C7 118.7(7) . . ?
C3 C2 C1 121.0(7) . . ?
C7 C2 C1 120.3(7) . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 C8 121.0(7) . . ?
C4 C5 C8 119.9(7) . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.5(8) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C5 110.7(6) . . ?
N1 C8 H8A 109.5 . . ?
C5 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C10 121.0(7) . . ?
N1 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 117.6(6) . . ?
C10 C11 C14 120.6(6) . . ?
C12 C11 C14 121.8(7) . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 121.3(8) . . ?
N1 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C18 116.8(6) . . ?
C15 C14 C11 120.7(6) . . ?
C18 C14 C11 122.5(6) . . ?
C16 C15 C14 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N2 C16 C15 123.5(7) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N2 C17 C18 123.3(7) . . ?
N2 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C14 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
C14 C18 H18 120.2 . . ?
O1 C19 O2 121.7(6) . . ?
O1 C19 C20 118.2(7) . . ?
O2 C19 C20 120.1(6) . . ?
C25 C20 C21 117.4(7) . . ?
C25 C20 C19 122.0(7) . . ?
C21 C20 C19 120.5(6) . . ?
C22 C21 C20 121.2(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 116.1(7) . . ?
C24 C23 C23 122.6(9) . 5 ?
C22 C23 C23 121.3(8) . 5 ?
C25 C24 C23 122.5(9) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C20 C25 C24 121.0(9) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
H1C O1W H1D 110.5 . . ?
H2C O2W H2D 109.4 . . ?
H3C O3W H3D 115.0 . . ?
H4C O4W H4D 109.4 . . ?
H5C O5W H5D 109.4 . . ?
H6C O6W H6D 128.7 . . ?
H7C O7W H7D 91.5 . . ?

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
O1W H1C O3W 0.85 1.99 2.718(18) 143.8 8_565
O1W H1D O3 0.85 2.02 2.844(12) 163.5 .
O2W H2C O3 0.85 2.38 3.149(12) 150.9 .
O2W H2D O6W 0.85 2.07 2.893(13) 162.4 3_456
O3W H3C Br1 0.85 2.61 3.456(10) 173.4 8_566
O3W H3D O6W 0.85 1.92 2.769(15) 175.8 3_456
O4W H4C O2 0.85 1.88 2.731(8) 175.6 .
O4W H4D O4 0.85 1.95 2.785(8) 166.7 5_655
O5W H5C O1W 0.85 2.11 2.953(18) 174.6 3_556
O5W H5D O7W 0.85 2.08 2.789(14) 140.0 .
O6W H6C O4W 0.85 1.90 2.750(10) 176.6 4_655
O6W H6D O5W 0.85 2.02 2.852(14) 167.5 .
O7W H7C O4 0.85 2.57 3.417(11) 177.8 2_655
O7W H7D O2W 0.85 2.03 2.879(14) 172.4 5_656

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.086

# Attachment '- CdCl2-New.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 794141'
#TrackingRef '- CdCl2-New.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Cd Cl N2 O11'
_chemical_formula_sum            'C25 H32 Cd Cl N2 O11'
_chemical_formula_weight         684.38

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   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                   17.559(7)
_cell_length_b                   17.974(7)
_cell_length_c                   18.688(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5898(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12857
_cell_measurement_theta_min      2.1796
_cell_measurement_theta_max      27.4817

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43985
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.55
_reflns_number_total             6794
_reflns_number_gt                5819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0555P)^2^+8.8506P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6794
_refine_ls_number_parameters     361
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.106
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.434911(13) 0.023448(13) 0.083491(12) 0.03494(10) Uani 1 1 d U . .
Cl1 Cl 0.46290(6) 0.08130(5) -0.03936(5) 0.0470(2) Uani 1 1 d . . .
O1 O 0.30525(16) 0.0598(2) 0.08855(18) 0.0693(8) Uani 1 1 d U . .
O2 O 0.32507(14) -0.04530(17) 0.03557(15) 0.0524(6) Uani 1 1 d U . .
O3 O 0.42842(18) 0.12921(19) 0.16787(17) 0.0670(7) Uani 1 1 d U . .
O4 O 0.53906(18) 0.08305(18) 0.14335(15) 0.0628(8) Uani 1 1 d U . .
N1 N 0.61270(18) 0.24002(17) 0.48648(15) 0.0439(7) Uani 1 1 d . . .
N2 N 0.57265(16) 0.04917(18) 0.81185(16) 0.0421(7) Uani 1 1 d . . .
C1 C 0.4976(3) 0.1246(2) 0.1797(2) 0.0503(9) Uani 1 1 d . . .
C2 C 0.5311(2) 0.1680(2) 0.24051(18) 0.0431(8) Uani 1 1 d . . .
C3 C 0.6078(2) 0.1650(2) 0.2549(2) 0.0503(9) Uani 1 1 d . . .
H3 H 0.6397 0.1368 0.2258 0.060 Uiso 1 1 calc R . .
C4 C 0.6378(2) 0.2034(2) 0.3121(2) 0.0508(9) Uani 1 1 d . . .
H4 H 0.6899 0.2012 0.3212 0.061 Uiso 1 1 calc R . .
C5 C 0.5911(2) 0.24516(19) 0.35613(17) 0.0416(8) Uani 1 1 d . . .
C6 C 0.5150(3) 0.2495(3) 0.3409(2) 0.0603(11) Uani 1 1 d . . .
H6 H 0.4832 0.2783 0.3694 0.072 Uiso 1 1 calc R . .
C7 C 0.4853(2) 0.2111(3) 0.2831(2) 0.0609(11) Uani 1 1 d . . .
H7 H 0.4335 0.2146 0.2731 0.073 Uiso 1 1 calc R . .
C8 C 0.6240(3) 0.2852(2) 0.42002(18) 0.0508(10) Uani 1 1 d . . .
H8A H 0.6780 0.2938 0.4125 0.061 Uiso 1 1 calc R . .
H8B H 0.5993 0.3331 0.4255 0.061 Uiso 1 1 calc R . .
C9 C 0.6686(2) 0.1969(2) 0.51046(19) 0.0479(8) Uani 1 1 d . . .
H9 H 0.7137 0.1937 0.4846 0.057 Uiso 1 1 calc R . .
C10 C 0.6608(2) 0.1570(2) 0.57299(19) 0.0486(9) Uani 1 1 d . . .
H10 H 0.7004 0.1270 0.5892 0.058 Uiso 1 1 calc R . .
C11 C 0.5938(2) 0.1618(2) 0.61153(18) 0.0409(7) Uani 1 1 d . . .
C12 C 0.5353(2) 0.2056(2) 0.5842(2) 0.0514(9) Uani 1 1 d . . .
H12 H 0.4888 0.2085 0.6078 0.062 Uiso 1 1 calc R . .
C13 C 0.5470(2) 0.2445(2) 0.5219(2) 0.0546(10) Uani 1 1 d . . .
H13 H 0.5082 0.2745 0.5041 0.065 Uiso 1 1 calc R . .
C14 C 0.5855(2) 0.1227(2) 0.68059(18) 0.0402(7) Uani 1 1 d . . .
C15 C 0.6472(2) 0.1130(2) 0.7251(2) 0.0520(9) Uani 1 1 d . . .
H15 H 0.6946 0.1315 0.7120 0.062 Uiso 1 1 calc R . .
C16 C 0.6384(2) 0.0757(2) 0.78936(19) 0.0486(9) Uani 1 1 d . . .
H16 H 0.6811 0.0691 0.8181 0.058 Uiso 1 1 calc R . .
C17 C 0.5125(2) 0.0605(3) 0.7701(2) 0.0600(11) Uani 1 1 d . . .
H17 H 0.4653 0.0433 0.7856 0.072 Uiso 1 1 calc R . .
C18 C 0.5163(2) 0.0964(3) 0.7052(2) 0.0590(11) Uani 1 1 d . . .
H18 H 0.4724 0.1030 0.6780 0.071 Uiso 1 1 calc R . .
C19 C 0.2812(2) 0.0049(2) 0.0553(2) 0.0456(8) Uani 1 1 d . . .
C20 C 0.19763(19) -0.0001(2) 0.0401(2) 0.0444(8) Uani 1 1 d . . .
C21 C 0.1465(2) 0.0384(3) 0.0813(2) 0.0521(10) Uani 1 1 d . . .
H21 H 0.1640 0.0654 0.1204 0.063 Uiso 1 1 calc R . .
C22 C 0.0699(2) 0.0379(3) 0.0664(2) 0.0523(10) Uani 1 1 d . . .
H22 H 0.0368 0.0643 0.0959 0.063 Uiso 1 1 calc R . .
C23 C 0.0410(2) -0.0006(2) 0.0090(2) 0.0483(9) Uani 1 1 d . . .
C24 C 0.0930(3) -0.0379(4) -0.0331(3) 0.094(2) Uani 1 1 d U . .
H24 H 0.0758 -0.0638 -0.0731 0.113 Uiso 1 1 calc R . .
C25 C 0.1701(2) -0.0380(3) -0.0173(3) 0.091(2) Uani 1 1 d . . .
H25 H 0.2035 -0.0643 -0.0464 0.109 Uiso 1 1 calc R . .
O1W O 0.3326(4) 0.2496(4) 0.1271(4) 0.181(3) Uani 1 1 d . . .
H1C H 0.3361 0.2674 0.0851 0.271 Uiso 1 1 d R . .
H1D H 0.3557 0.2082 0.1297 0.271 Uiso 1 1 d R . .
O2W O 0.2927(4) 0.0812(4) 0.2669(4) 0.185(3) Uani 1 1 d . . .
H2C H 0.3203 0.0837 0.2296 0.277 Uiso 1 1 d R . .
H2D H 0.3036 0.1172 0.2947 0.277 Uiso 1 1 d R . .
O3W O 0.3587(3) 0.2665(3) 0.4864(4) 0.166(3) Uani 1 1 d . . .
H3C H 0.3854 0.3054 0.4805 0.249 Uiso 1 1 d R . .
H3D H 0.3390 0.2489 0.4484 0.249 Uiso 1 1 d R . .
O4W O 0.32867(19) -0.1345(2) -0.08194(17) 0.0745(9) Uani 1 1 d . . .
H4C H 0.3255 -0.1053 -0.0463 0.112 Uiso 1 1 d R . .
H4D H 0.3693 -0.1254 -0.1051 0.112 Uiso 1 1 d R . .
O5W O 0.8274(3) 0.1722(4) 0.7367(5) 0.183(3) Uani 1 1 d . . .
H5C H 0.8287 0.1951 0.7765 0.275 Uiso 1 1 d R . .
H5D H 0.8143 0.1273 0.7440 0.275 Uiso 1 1 d R . .
O6W O 0.7940(3) 0.2911(3) 0.6383(3) 0.1243(18) Uani 1 1 d . . .
H6C H 0.7544 0.3109 0.6203 0.186 Uiso 1 1 d R . .
H6D H 0.7969 0.2550 0.6675 0.186 Uiso 1 1 d R . .
O7W O 0.8097(4) 0.0326(3) 0.6702(5) 0.213(4) Uani 1 1 d . . .
H7C H 0.8476 0.0039 0.6636 0.319 Uiso 1 1 d R . .
H7D H 0.7823 -0.0031 0.6854 0.319 Uiso 1 1 d 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 0.03098(14) 0.04087(16) 0.03298(14) -0.00141(9) -0.00051(8) -0.00441(9)
Cl1 0.0526(5) 0.0469(5) 0.0416(4) 0.0053(4) 0.0074(4) 0.0065(4)
O1 0.0357(10) 0.0788(18) 0.093(2) -0.0219(16) -0.0086(13) 0.0000(12)
O2 0.0274(11) 0.0682(17) 0.0616(16) -0.0066(13) -0.0093(11) 0.0017(10)
O3 0.0691(12) 0.0665(10) 0.0656(11) -0.0206(8) -0.0100(9) -0.0018(9)
O4 0.0708(17) 0.0715(19) 0.0461(15) -0.0234(14) 0.0061(13) -0.0349(16)
N1 0.0587(18) 0.0432(16) 0.0299(13) -0.0010(12) -0.0081(13) -0.0091(14)
N2 0.0375(15) 0.0506(17) 0.0381(15) 0.0031(13) -0.0005(12) -0.0009(13)
C1 0.063(2) 0.048(2) 0.0400(19) -0.0010(16) -0.0056(17) -0.0146(19)
C2 0.053(2) 0.0419(18) 0.0343(16) -0.0019(14) -0.0049(15) -0.0067(16)
C3 0.052(2) 0.060(2) 0.0385(18) -0.0124(17) -0.0015(16) 0.0050(18)
C4 0.045(2) 0.067(2) 0.0411(19) -0.0030(18) -0.0061(15) -0.0035(18)
C5 0.059(2) 0.0366(17) 0.0291(15) 0.0030(13) -0.0072(15) -0.0088(16)
C6 0.060(2) 0.070(3) 0.051(2) -0.026(2) -0.0071(18) 0.011(2)
C7 0.048(2) 0.076(3) 0.059(2) -0.021(2) -0.0124(19) 0.004(2)
C8 0.075(3) 0.043(2) 0.0343(17) 0.0020(14) -0.0105(17) -0.0155(19)
C9 0.047(2) 0.058(2) 0.0379(18) -0.0008(16) -0.0028(15) -0.0025(17)
C10 0.047(2) 0.061(2) 0.0387(18) 0.0016(16) -0.0011(15) 0.0040(18)
C11 0.0454(19) 0.0430(18) 0.0341(16) -0.0028(14) -0.0046(14) -0.0033(15)
C12 0.048(2) 0.062(2) 0.044(2) 0.0091(17) 0.0010(16) 0.0091(19)
C13 0.059(2) 0.060(2) 0.045(2) 0.0061(18) -0.0056(18) 0.009(2)
C14 0.0418(18) 0.0447(19) 0.0342(16) -0.0005(14) -0.0021(14) 0.0002(15)
C15 0.041(2) 0.070(3) 0.046(2) 0.0117(18) 0.0018(16) -0.0030(18)
C16 0.0394(19) 0.066(2) 0.0403(18) 0.0091(17) -0.0021(15) -0.0014(17)
C17 0.038(2) 0.085(3) 0.057(2) 0.022(2) 0.0016(17) -0.004(2)
C18 0.0354(19) 0.086(3) 0.056(2) 0.021(2) -0.0053(17) -0.0005(19)
C19 0.0316(17) 0.060(2) 0.0452(19) 0.0008(18) -0.0048(14) -0.0009(16)
C20 0.0287(16) 0.0493(19) 0.055(2) -0.0028(17) -0.0057(15) 0.0008(15)
C21 0.0346(19) 0.070(3) 0.052(2) -0.0164(19) -0.0053(15) 0.0016(18)
C22 0.0335(19) 0.068(3) 0.056(2) -0.016(2) -0.0008(15) 0.0056(17)
C23 0.0292(17) 0.051(2) 0.065(2) -0.0116(19) -0.0050(16) 0.0044(15)
C24 0.040(2) 0.126(4) 0.115(4) -0.079(4) -0.022(3) 0.021(3)
C25 0.033(2) 0.122(4) 0.118(5) -0.075(4) -0.017(2) 0.022(2)
O1W 0.146(5) 0.179(6) 0.217(7) 0.080(6) 0.046(5) 0.059(5)
O2W 0.197(7) 0.132(5) 0.226(7) -0.035(5) 0.114(6) 0.005(5)
O3W 0.103(4) 0.139(5) 0.255(8) 0.001(5) -0.042(4) -0.045(3)
O4W 0.060(2) 0.093(3) 0.070(2) -0.0153(18) 0.0025(15) -0.0010(18)
O5W 0.103(4) 0.130(5) 0.317(10) -0.004(6) -0.030(5) -0.037(4)
O6W 0.114(4) 0.124(4) 0.136(4) -0.006(3) -0.047(3) 0.021(3)
O7W 0.101(4) 0.157(6) 0.380(13) -0.134(7) 0.019(6) 0.018(4)

_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 N2 2.355(3) 5_656 ?
Cd1 O1 2.370(3) . ?
Cd1 O4 2.397(3) . ?
Cd1 O2 2.459(3) . ?
Cd1 O3 2.473(3) . ?
Cd1 Cl1 2.5678(12) . ?
Cd1 Cl1 2.7285(12) 5_655 ?
Cl1 Cd1 2.7285(12) 5_655 ?
O1 C19 1.241(5) . ?
O2 C19 1.242(5) . ?
O3 C1 1.237(5) . ?
O4 C1 1.245(5) . ?
N1 C9 1.327(5) . ?
N1 C13 1.333(5) . ?
N1 C8 1.497(4) . ?
N2 C16 1.319(5) . ?
N2 C17 1.329(5) . ?
N2 Cd1 2.355(3) 5_656 ?
C1 C2 1.499(5) . ?
C2 C7 1.372(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(6) . ?
C5 C8 1.509(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(5) . ?
C11 C14 1.477(5) . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C18 1.384(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.497(5) . ?
C20 C25 1.359(6) . ?
C20 C21 1.371(5) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(6) . ?
C23 C23 1.478(7) 5 ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1W H1C 0.8499 . ?
O1W H1D 0.8500 . ?
O2W H2C 0.8500 . ?
O2W H2D 0.8500 . ?
O3W H3C 0.8499 . ?
O3W H3D 0.8501 . ?
O4W H4C 0.8491 . ?
O4W H4D 0.8499 . ?
O5W H5C 0.8500 . ?
O5W H5D 0.8501 . ?
O6W H6C 0.8500 . ?
O6W H6D 0.8499 . ?
O7W H7C 0.8500 . ?
O7W H7D 0.8500 . ?

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
N2 Cd1 O1 93.76(12) 5_656 . ?
N2 Cd1 O4 84.44(11) 5_656 . ?
O1 Cd1 O4 126.23(11) . . ?
N2 Cd1 O2 88.84(10) 5_656 . ?
O1 Cd1 O2 53.12(10) . . ?
O4 Cd1 O2 173.20(10) . . ?
N2 Cd1 O3 83.90(12) 5_656 . ?
O1 Cd1 O3 73.64(11) . . ?
O4 Cd1 O3 52.68(11) . . ?
O2 Cd1 O3 125.62(10) . . ?
N2 Cd1 Cl1 167.88(8) 5_656 . ?
O1 Cd1 Cl1 96.19(9) . . ?
O4 Cd1 Cl1 95.18(8) . . ?
O2 Cd1 Cl1 91.60(7) . . ?
O3 Cd1 Cl1 105.53(9) . . ?
N2 Cd1 Cl1 84.59(8) 5_656 5_655 ?
O1 Cd1 Cl1 146.50(8) . 5_655 ?
O4 Cd1 Cl1 87.00(9) . 5_655 ?
O2 Cd1 Cl1 93.38(7) . 5_655 ?
O3 Cd1 Cl1 138.90(8) . 5_655 ?
Cl1 Cd1 Cl1 83.30(3) . 5_655 ?
Cd1 Cl1 Cd1 96.70(3) . 5_655 ?
C19 O1 Cd1 95.0(2) . . ?
C19 O2 Cd1 90.8(2) . . ?
C1 O3 Cd1 91.0(3) . . ?
C1 O4 Cd1 94.4(3) . . ?
C9 N1 C13 120.4(3) . . ?
C9 N1 C8 119.9(3) . . ?
C13 N1 C8 119.6(3) . . ?
C16 N2 C17 117.0(3) . . ?
C16 N2 Cd1 121.0(2) . 5_656 ?
C17 N2 Cd1 121.8(3) . 5_656 ?
O3 C1 O4 121.2(4) . . ?
O3 C1 C2 119.1(4) . . ?
O4 C1 C2 119.7(4) . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C8 120.8(4) . . ?
C4 C5 C8 120.2(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C5 110.3(3) . . ?
N1 C8 H8A 109.6 . . ?
C5 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C5 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C10 121.1(4) . . ?
N1 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C14 120.6(3) . . ?
C12 C11 C14 121.2(3) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 121.3(4) . . ?
N1 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C18 116.5(3) . . ?
C15 C14 C11 120.7(3) . . ?
C18 C14 C11 122.7(3) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N2 C17 C18 123.4(4) . . ?
N2 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C14 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?
O1 C19 O2 121.0(3) . . ?
O1 C19 C20 118.4(4) . . ?
O2 C19 C20 120.5(4) . . ?
C25 C20 C21 117.6(3) . . ?
C25 C20 C19 121.9(4) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 116.5(4) . . ?
C22 C23 C23 121.9(4) . 5 ?
C24 C23 C23 121.5(5) . 5 ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 121.0(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
H1C O1W H1D 110.3 . . ?
H2C O2W H2D 109.4 . . ?
H3C O3W H3D 115.0 . . ?
H4C O4W H4D 109.5 . . ?
H5C O5W H5D 109.2 . . ?
H6C O6W H6D 128.5 . . ?
H7C O7W H7D 92.0 . . ?

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
O1W H1C O3W 0.85 1.98 2.684(11) 139.3 7_565
O1W H1D O3 0.85 2.04 2.846(7) 158.4 .
O2W H2C O3 0.85 2.37 3.138(7) 151.0 .
O2W H2D O6W 0.85 2.08 2.899(8) 162.3 4_456
O3W H3C Cl1 0.85 2.48 3.327(5) 178.8 7_566
O3W H3D O6W 0.85 1.94 2.791(9) 179.9 4_456
O4W H4C O2 0.85 1.87 2.720(4) 175.3 .
O4W H4D O4 0.85 1.92 2.751(5) 165.9 5_655
O5W H5C O1W 0.85 2.06 2.909(11) 179.6 4_556
O5W H5D O7W 0.85 2.19 2.817(9) 130.3 .
O6W H6C O4W 0.85 1.90 2.746(6) 173.7 3_655
O6W H6D O5W 0.85 2.04 2.880(9) 168.3 .
O7W H7C O4 0.85 2.56 3.408(7) 179.5 2_655
O7W H7D O2W 0.85 2.12 2.966(10) 172.1 5_656

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.074