##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Aquabis(hexamethylenetetramine-\kN)bis(2-hydroxy-trans-cinnamato-
κ²O,O')cadmium trihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2C6 H12 N4 , 2C9 H7 O3 , H2 O , Cd , 3H2 O'
_chemical_formula_sum     'C30 H46 Cd N8 O10'
_chemical_formula_iupac     '[Cd (C9 H7 O3)2 (C6 H12 N4)2 (H2 O)] , 3H2 O'
_chemical_formula_weight     791.15
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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     11.1249(6)
_cell_length_b     21.9260(10)
_cell_length_c     14.6557(7)
_cell_angle_alpha     90.00
_cell_angle_beta     107.0960(10)
_cell_angle_gamma     90.00
_cell_volume     3416.9(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5924
_cell_measurement_theta_min     2.2
_cell_measurement_theta_max     26.7
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.538
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1640
_exptl_absorpt_coefficient_mu     0.707
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.585
_exptl_absorpt_correction_T_max     0.901
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21045
_diffrn_reflns_av_R_equivalents     0.0311
_diffrn_reflns_av_sigmaI/netI     0.0421
_diffrn_reflns_theta_min     1.7
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     7680
_reflns_number_gt     6442
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.052
_refine_ls_R_factor_gt     0.042
_refine_ls_wR_factor_gt     0.098
_refine_ls_wR_factor_ref     0.103
_refine_ls_goodness_of_fit_ref     1.03
_refine_ls_restrained_S_all     1.03
_refine_ls_number_reflns     7680
_refine_ls_number_parameters     482
_refine_ls_number_restraints     17
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0538P)²+1.0651P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.70
_refine_diff_density_min     -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cd1 0.48061(2) 0.585140(10)
                              0.791860(10)
                                         0.02887(8) Uani d . 1 . . Cd
    O1 0.5960(2) 0.67300(10)
                           0.87340(10)
                                     0.0413(5) Uani d . 1 . . O
    O2 0.6538(2) 0.58190(10)
                           0.9326(2) 0.0410(5) Uani d . 1 . . O
    O3 1.0148(2) 0.55600(10)
                           1.1987(2) 0.0453(5) Uani d D 1 . . O
    O4 0.3594(2) 0.64820(10)
                           0.6789(2) 0.0488(5) Uani d . 1 . . O
    O5 0.2852(2) 0.55520(10)
                           0.6530(2) 0.0474(5) Uani d . 1 . . O
    O6 -0.0950(2) 0.52640(10)
                            0.3902(2) 0.0571(6) Uani d D 1 . . O
    O1W 0.4938(2) 0.48120(10)
                            0.80770(10)
                                      0.0359(4) Uani d D 1 . . O
    O2W 0.4998(3) 0.41360(10)
                            0.6524(2) 0.0557(6) Uani d D 1 . . O
    O3W 0.4825(5) 0.2923(2) 0.6023(5) 0.0815(15) Uani d PD 0.564(6) A 1 O
    O3' 0.5023(7) 0.2836(3) 0.7094(6) 0.0815(15) Uani d PD 0.44 A 2 O
    O4W 0.4380(5) 0.7312(2) 0.5705(6) 0.179(2) Uani d D 1 . . O
    N1 0.3363(2) 0.59480(10)
                           0.8884(2) 0.0283(5) Uani d . 1 . . N
    N2 0.1259(2) 0.58670(10)
                           0.9082(2) 0.0402(6) Uani d . 1 . . N
    N3 0.3094(2) 0.56900(10)
                           1.0440(2) 0.0388(6) Uani d . 1 . . N
    N4 0.2619(2) 0.67190(10)
                           0.9802(2) 0.0424(6) Uani d . 1 . . N
    N5 0.6340(2) 0.58110(10)
                           0.7002(2) 0.0311(5) Uani d . 1 . . N
    N6 0.8007(3) 0.63680(10)
                           0.6573(2) 0.0486(7) Uani d . 1 . . N
    N7 0.8165(2) 0.52640(10)
                           0.6792(2) 0.0422(6) Uani d . 1 . . N
    N8 0.6607(3) 0.56950(10)
                           0.5407(2) 0.0434(6) Uani d . 1 . . N
    C1 0.6704(3) 0.63870(10)
                           0.9332(2) 0.0336(6) Uani d . 1 . . C
    C2 0.7797(3) 0.66690(10)
                           1.0036(2) 0.0390(7) Uani d . 1 . . C
    C3 0.8626(3) 0.63510(10)
                           1.0678(2) 0.0357(6) Uani d . 1 . . C
    C4 0.9776(3) 0.65650(10)
                           1.1386(2) 0.0335(6) Uani d . 1 . . C
    C5 1.0528(3) 0.61530(10)
                           1.2035(2) 0.0347(6) Uani d . 1 . . C
    C6 1.1631(3) 0.6351(2) 1.2697(2) 0.0428(7) Uani d . 1 . . C
    C7 1.1991(3) 0.6943(2) 1.2717(2) 0.0515(8) Uani d . 1 . . C
    C8 1.1265(3) 0.7356(2) 1.2082(2) 0.0538(9) Uani d . 1 . . C
    C9 1.0173(3) 0.71700(10)
                           1.1431(2) 0.0460(8) Uani d . 1 . . C
    C10 0.2788(3) 0.6105(2) 0.6311(2) 0.0408(7) Uani d . 1 . . C
    C11 0.1768(3) 0.6367(2) 0.5507(2) 0.0462(7) Uani d . 1 . . C
    C12 0.0808(3) 0.6053(14) 0.4989(2) 0.0382(7) Uani d . 1 . . C
    C13 -0.0251(3) 0.62800(10)
                             0.4210(2) 0.0363(6) Uani d . 1 . . C
    C14 -0.1141(3) 0.58670(10)
                             0.3684(2) 0.0397(7) Uani d . 1 . . C
    C15 -0.2172(3) 0.6070(2) 0.2954(2) 0.0491(8) Uani d . 1 . . C
    C16 -0.2321(3) 0.6676(2) 0.2750(2) 0.0607(10) Uani d . 1 . . C
    C17 -0.1444(4) 0.7095(2) 0.3255(3) 0.0629(10) Uani d . 1 . . C
    C18 -0.0424(3) 0.6896(2) 0.3973(2) 0.0468(8) Uani d . 1 . . C
    C19 0.2036(3) 0.57670(10)
                            0.8442(2) 0.0360(6) Uani d . 1 . . C
    C20 0.3841(3) 0.55890(10)
                            0.9774(2) 0.0367(6) Uani d . 1 . . C
    C21 0.3377(3) 0.65980(10)
                            0.9154(2) 0.0386(7) Uani d . 1 . . C
    C22 0.1790(3) 0.55160(10)
                            0.9956(2) 0.0402(7) Uani d . 1 . . C
    C23 0.1322(3) 0.65160(10)
                            0.9327(2) 0.0455(8) Uani d . 1 . . C
    C24 0.3120(3) 0.63440(10)
                            1.0656(2) 0.0461(8) Uani d . 1 . . C
    C25 0.5710(3) 0.57230(10)
                            0.5967(2) 0.0352(6) Uani d . 1 . . C
    C26 0.7235(3) 0.53010(10)
                            0.7324(2) 0.0378(6) Uani d . 1 . . C
    C27 0.7085(3) 0.63820(10)
                            0.7109(2) 0.0422(7) Uani d . 1 . . C
    C28 0.7328(3) 0.6271(2) 0.5566(2) 0.0507(8) Uani d . 1 . . C
    C29 0.8840(3) 0.5849(2) 0.6908(3) 0.0528(9) Uani d . 1 . . C
    C30 0.7478(3) 0.5191(2) 0.5776(2) 0.0457(7) Uani d . 1 . . C
    H3O 1.065(3) 0.5320(10)
                          1.237(2) 0.054 Uiso d D 1 . . H
    H6O -0.162(2) 0.506(2) 0.369(3) 0.069 Uiso d D 1 . . H
    H1W1 0.486(2) 0.4640(10)
                           0.7540(10)
                                    0.043 Uiso d D 1 . . H
    H1W2 0.561(2) 0.4680(10)
                           0.8480(10)
                                    0.043 Uiso d D 1 . . H
    H2W1 0.493(3) 0.3760(10)
                           0.661(2) 0.067 Uiso d D 1 . . H
    H2W2 0.453(3) 0.4240(10)
                           0.5980(10)
                                    0.067 Uiso d D 1 . . H
    H3W1 0.426(6) 0.268(3) 0.611(5) 0.098 Uiso d PD 0.564(6) A 1 H
    H3W2 0.494(7) 0.284(3) 0.549(3) 0.098 Uiso d PD 0.564(6) A 1 H
    H3'1 0.444(7) 0.262(4) 0.672(5) 0.098 Uiso d PD 0.436(6) A 2 H
    H3'2 0.520(9) 0.268(4) 0.765(3) 0.098 Uiso d PD 0.436(6) A 2 H
    H4W1 0.409(6) 0.705(3) 0.603(5) 0.215 Uiso d D 1 . . H
    H4W2 0.381(5) 0.758(3) 0.547(5) 0.215 Uiso d D 1 . . H
    H2 0.7899 0.7089 1.0021 0.047 Uiso calc R 1 . . H
    H3 0.8465 0.5935 1.0687 0.043 Uiso calc R 1 . . H
    H6 1.2125 0.6075 1.3129 0.051 Uiso calc R 1 . . H
    H7 1.2731 0.7070 1.3162 0.062 Uiso calc R 1 . . H
    H8 1.1517 0.7762 1.2095 0.065 Uiso calc R 1 . . H
    H9 0.9684 0.7454 1.1010 0.055 Uiso calc R 1 . . H
    H11 0.1816 0.6778 0.5364 0.055 Uiso calc R 1 . . H
    H12 0.0797 0.5640 0.5132 0.046 Uiso calc R 1 . . H
    H15 -0.2759 0.5792 0.2606 0.059 Uiso calc R 1 . . H
    H16 -0.3018 0.6810 0.2268 0.073 Uiso calc R 1 . . H
    H17 -0.1545 0.7508 0.3108 0.076 Uiso calc R 1 . . H
    H18 0.0165 0.7178 0.4309 0.056 Uiso calc R 1 . . H
    H19A 0.1692 0.6000 0.7861 0.043 Uiso calc R 1 . . H
    H19B 0.2005 0.5339 0.8271 0.043 Uiso calc R 1 . . H
    H20A 0.3822 0.5159 0.9615 0.044 Uiso calc R 1 . . H
    H20B 0.4709 0.5701 1.0084 0.044 Uiso calc R 1 . . H
    H21A 0.4238 0.6722 0.9460 0.046 Uiso calc R 1 . . H
    H21B 0.3057 0.6841 0.8581 0.046 Uiso calc R 1 . . H
    H22A 0.1759 0.5085 0.9800 0.048 Uiso calc R 1 . . H
    H22B 0.1283 0.5580 1.0385 0.048 Uiso calc R 1 . . H
    H23A 0.0806 0.6592 0.9745 0.055 Uiso calc R 1 . . H
    H23B 0.0981 0.6752 0.8750 0.055 Uiso calc R 1 . . H
    H24A 0.2630 0.6417 1.1095 0.055 Uiso calc R 1 . . H
    H24B 0.3980 0.6466 1.0972 0.055 Uiso calc R 1 . . H
    H25A 0.5226 0.5348 0.5875 0.042 Uiso calc R 1 . . H
    H25B 0.5129 0.6057 0.5734 0.042 Uiso calc R 1 . . H
    H26A 0.7670 0.5351 0.7998 0.045 Uiso calc R 1 . . H
    H26B 0.6769 0.4921 0.7247 0.045 Uiso calc R 1 . . H
    H27A 0.6519 0.6723 0.6889 0.051 Uiso calc R 1 . . H
    H27B 0.7521 0.6447 0.7780 0.051 Uiso calc R 1 . . H
    H28A 0.7924 0.6265 0.5198 0.061 Uiso calc R 1 . . H
    H28B 0.6756 0.6609 0.5339 0.061 Uiso calc R 1 . . H
    H29A 0.9291 0.5907 0.7577 0.063 Uiso calc R 1 . . H
    H29B 0.9455 0.5834 0.6557 0.063 Uiso calc R 1 . . H
    H30A 0.8077 0.5166 0.5412 0.055 Uiso calc R 1 . . H
    H30B 0.7011 0.4812 0.5688 0.055 Uiso calc R 1 . . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 O1 . 2.426(2) yes
    Cd1 O2 . 2.375(2) yes
    Cd1 O4 . 2.272(2) yes
    Cd1 O5 . 2.588(2) yes
    Cd1 O1W . 2.290(2) yes
    Cd1 N1 . 2.441(2) yes
    Cd1 N5 . 2.465(2) yes
    O1 C1 . 1.262(3) no
    O2 C1 . 1.258(3) no
    O3 C5 . 1.363(4) no
    O4 C10 . 1.269(4) no
    O5 C10 . 1.250(4) no
    O6 C14 . 1.362(4) no
    N1 C21 . 1.477(3) no
    N1 C19 . 1.481(4) no
    N1 C20 . 1.483(3) no
    N2 C23 . 1.463(4) no
    N2 C22 . 1.462(4) no
    N2 C19 . 1.467(4) no
    N3 C22 . 1.466(4) no
    N3 C24 . 1.466(4) no
    N3 C20 . 1.473(3) no
    N4 C24 . 1.465(4) no
    N4 C21 . 1.469(3) no
    N4 C23 . 1.475(4) no
    N5 C26 . 1.479(3) no
    N5 C25 . 1.484(3) no
    N5 C27 . 1.485(3) no
    N6 C29 . 1.459(4) no
    N6 C27 . 1.464(4) no
    N6 C28 . 1.462(4) no
    N7 C26 . 1.469(4) no
    N7 C29 . 1.469(4) no
    N7 C30 . 1.469(4) no
    N8 C30 . 1.463(4) no
    N8 C25 . 1.468(4) no
    N8 C28 . 1.479(4) no
    C1 C2 . 1.479(4) no
    C2 C3 . 1.309(4) no
    C3 C4 . 1.468(4) no
    C4 C9 . 1.394(4) no
    C4 C5 . 1.397(4) no
    C5 C6 . 1.392(4) no
    C6 C7 . 1.356(4) no
    C7 C8 . 1.379(5) no
    C8 C9 . 1.367(4) no
    C10 C11 . 1.490(4) no
    C11 C12 . 1.309(4) no
    C12 C13 . 1.466(4) no
    C13 C14 . 1.394(4) no
    C13 C18 . 1.395(4) no
    C14 C15 . 1.391(4) no
    C15 C16 . 1.361(5) no
    C16 C17 . 1.386(5) no
    C17 C18 . 1.373(5) no
    O3 H3O . 0.850(10)
                     no
    O6 H6O . 0.850(10)
                     no
    O1W H1W1 . 0.850(10)
                       no
    O1W H1W2 . 0.850(10)
                       no
    O2W H2W1 . 0.850(10)
                       no
    O2W H2W2 . 0.850(10)
                       no
    O3W H3W1 . 0.860(10)
                       no
    O3W H3W2 . 0.850(10)
                       no
    O3' H3'1 . 0.860(10)
                       no
    O3' H3'2 . 0.860(10)
                       no
    O4W H4W1 . 0.860(10)
                       no
    O4W H4W2 . 0.860(10)
                       no
    C2 H2 . 0.93 no
    C3 H3 . 0.93 no
    C6 H6 . 0.93 no
    C7 H7 . 0.93 no
    C8 H8 . 0.93 no
    C9 H9 . 0.93 no
    C11 H11 . 0.93 no
    C12 H12 . 0.93 no
    C15 H15 . 0.93 no
    C16 H16 . 0.93 no
    C17 H17 . 0.93 no
    C18 H18 . 0.93 no
    C19 H19A . 0.97 no
    C19 H19B . 0.97 no
    C20 H20A . 0.97 no
    C20 H20B . 0.97 no
    C21 H21A . 0.97 no
    C21 H21B . 0.97 no
    C22 H22A . 0.97 no
    C22 H22B . 0.97 no
    C23 H23A . 0.97 no
    C23 H23B . 0.97 no
    C24 H24A . 0.97 no
    C24 H24B . 0.97 no
    C25 H25A . 0.97 no
    C25 H25B . 0.97 no
    C26 H26A . 0.97 no
    C26 H26B . 0.97 no
    C27 H27A . 0.97 no
    C27 H27B . 0.97 no
    C28 H28A . 0.97 no
    C28 H28B . 0.97 no
    C29 H29A . 0.97 no
    C29 H29B . 0.97 no
    C30 H30A . 0.97 no
    C30 H30B . 0.97 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cd1 O2 . . 54.48(6) yes
    O1 Cd1 O4 . . 89.43(8) yes
    O1 Cd1 O5 . . 142.11(7) yes
    O1 Cd1 O1W . . 136.98(7) yes
    O1 Cd1 N1 . . 89.36(7) yes
    O1 Cd1 N5 . . 86.90(7) yes
    O2 Cd1 O4 . . 143.87(7) yes
    O2 Cd1 O5 . . 162.81(7) yes
    O2 Cd1 O1W . . 82.56(7) yes
    O2 Cd1 N1 . . 90.19(8) yes
    O2 Cd1 N5 . . 87.56(8) yes
    O4 Cd1 O5 . . 53.12(7) yes
    O4 Cd1 O1W . . 133.34(8) yes
    O4 Cd1 N1 . . 91.09(8) yes
    O4 Cd1 N5 . . 88.97(8) yes
    O5 Cd1 N1 . . 86.22(7) yes
    O5 Cd1 N5 . . 96.79(7) yes
    O5 Cd1 O1W . . 80.89(7) yes
    O1W Cd1 N1 . . 93.50(7) yes
    O1W Cd1 N5 . . 89.17(7) yes
    N1 Cd1 N5 . . 176.26(7) yes
    C1 O1 Cd1 . . 90.70(17) no
    C1 O2 Cd1 . . 93.20(17) no
    C10 O4 Cd1 . . 100.18(18) no
    C10 O5 Cd1 . . 85.81(18) no
    C21 N1 C19 . . 107.8(2) no
    C21 N1 C20 . . 107.7(2) no
    C19 N1 C20 . . 107.2(2) no
    C21 N1 Cd1 . . 106.40(15) no
    C19 N1 Cd1 . . 117.69(16) no
    C20 N1 Cd1 . . 109.69(15) no
    C23 N2 C22 . . 108.6(2) no
    C23 N2 C19 . . 107.9(2) no
    C22 N2 C19 . . 108.6(2) no
    C22 N3 C24 . . 108.3(2) no
    C22 N3 C20 . . 108.1(2) no
    C24 N3 C20 . . 108.2(2) no
    C24 N4 C21 . . 107.7(2) no
    C24 N4 C23 . . 107.9(2) no
    C21 N4 C23 . . 107.9(2) no
    C26 N5 C25 . . 107.4(2) no
    C26 N5 C27 . . 107.6(2) no
    C25 N5 C27 . . 107.4(2) no
    C26 N5 Cd1 . . 111.20(15) no
    C25 N5 Cd1 . . 111.50(16) no
    C27 N5 Cd1 . . 111.46(16) no
    C29 N6 C27 . . 108.2(3) no
    C29 N6 C28 . . 108.4(3) no
    C27 N6 C28 . . 108.1(2) no
    C26 N7 C29 . . 107.9(2) no
    C26 N7 C30 . . 107.8(2) no
    C29 N7 C30 . . 107.9(3) no
    C30 N8 C25 . . 108.1(2) no
    C30 N8 C28 . . 108.5(3) no
    C25 N8 C28 . . 107.6(2) no
    O2 C1 O1 . . 121.4(3) no
    O2 C1 C2 . . 120.5(3) no
    O1 C1 C2 . . 118.1(3) no
    C3 C2 C1 . . 122.7(3) no
    C2 C3 C4 . . 128.4(3) no
    C9 C4 C5 . . 117.8(3) no
    C9 C4 C3 . . 122.4(3) no
    C5 C4 C3 . . 119.8(3) no
    O3 C5 C6 . . 122.0(3) no
    O3 C5 C4 . . 117.9(2) no
    C6 C5 C4 . . 120.1(3) no
    C7 C6 C5 . . 120.5(3) no
    C6 C7 C8 . . 120.3(3) no
    C9 C8 C7 . . 119.9(3) no
    C8 C9 C4 . . 121.4(3) no
    O5 C10 O4 . . 120.9(3) no
    O5 C10 C11 . . 123.3(3) no
    O4 C10 C11 . . 115.8(3) no
    C12 C11 C10 . . 123.9(3) no
    C11 C12 C13 . . 127.2(3) no
    C14 C13 C18 . . 117.8(3) no
    C14 C13 C12 . . 119.2(3) no
    C18 C13 C12 . . 122.9(3) no
    O6 C14 C15 . . 121.8(3) no
    O6 C14 C13 . . 117.6(3) no
    C15 C14 C13 . . 120.6(3) no
    C16 C15 C14 . . 120.1(3) no
    C15 C16 C17 . . 120.6(3) no
    C18 C17 C16 . . 119.5(3) no
    C17 C18 C13 . . 121.5(3) no
    N2 C19 N1 . . 112.3(2) no
    N3 C20 N1 . . 112.1(2) no
    N4 C21 N1 . . 112.7(2) no
    N2 C22 N3 . . 111.9(2) no
    N2 C23 N4 . . 112.3(2) no
    N4 C24 N3 . . 112.7(2) no
    N8 C25 N5 . . 112.4(2) no
    N7 C26 N5 . . 112.6(2) no
    N6 C27 N5 . . 112.4(2) no
    N6 C28 N8 . . 112.2(2) no
    N6 C29 N7 . . 112.8(3) no
    N8 C30 N7 . . 112.5(2) no
    C5 O3 H3O . . 115(2) no
    C14 O6 H6O . . 112(3) no
    Cd1 O1W H1W1 . . 111(2) no
    Cd1 O1W H1W2 . . 116(2) no
    H1W1 O1W H1W2 . . 108(2) no
    H2W1 O2W H2W2 . . 110(2) no
    H3W1 O3W H3W2 . . 109(2) no
    H3'1 O3' H3'2 . . 108(2) no
    H4W1 O4W H4W2 . . 109(2) no
    C3 C2 H2 . . 118.7 no
    C1 C2 H2 . . 118.7 no
    C2 C3 H3 . . 115.8 no
    C4 C3 H3 . . 115.8 no
    C7 C6 H6 . . 119.7 no
    C5 C6 H6 . . 119.7 no
    C6 C7 H7 . . 119.9 no
    C8 C7 H7 . . 119.9 no
    C9 C8 H8 . . 120.0 no
    C7 C8 H8 . . 120.0 no
    C8 C9 H9 . . 119.3 no
    C4 C9 H9 . . 119.3 no
    C12 C11 H11 . . 118.1 no
    C10 C11 H11 . . 118.1 no
    C11 C12 H12 . . 116.4 no
    C13 C12 H12 . . 116.4 no
    C16 C15 H15 . . 120.0 no
    C14 C15 H15 . . 120.0 no
    C15 C16 H16 . . 119.7 no
    C17 C16 H16 . . 119.7 no
    C18 C17 H17 . . 120.3 no
    C16 C17 H17 . . 120.3 no
    C17 C18 H18 . . 119.3 no
    C13 C18 H18 . . 119.3 no
    N2 C19 H19A . . 109.1 no
    N1 C19 H19A . . 109.1 no
    N2 C19 H19B . . 109.1 no
    N1 C19 H19B . . 109.1 no
    H19A C19 H19B . . 107.9 no
    N3 C20 H20A . . 109.2 no
    N1 C20 H20A . . 109.2 no
    N3 C20 H20B . . 109.2 no
    N1 C20 H20B . . 109.2 no
    H20A C20 H20B . . 107.9 no
    N4 C21 H21A . . 109.1 no
    N1 C21 H21A . . 109.1 no
    N4 C21 H21B . . 109.1 no
    N1 C21 H21B . . 109.1 no
    H21A C21 H21B . . 107.8 no
    N2 C22 H22A . . 109.2 no
    N3 C22 H22A . . 109.2 no
    N2 C22 H22B . . 109.2 no
    N3 C22 H22B . . 109.2 no
    H22A C22 H22B . . 107.9 no
    N2 C23 H23A . . 109.1 no
    N4 C23 H23A . . 109.1 no
    N2 C23 H23B . . 109.1 no
    N4 C23 H23B . . 109.1 no
    H23A C23 H23B . . 107.9 no
    N4 C24 H24A . . 109.1 no
    N3 C24 H24A . . 109.1 no
    N4 C24 H24B . . 109.1 no
    N3 C24 H24B . . 109.1 no
    H24A C24 H24B . . 107.8 no
    N8 C25 H25A . . 109.1 no
    N5 C25 H25A . . 109.1 no
    N8 C25 H25B . . 109.1 no
    N5 C25 H25B . . 109.1 no
    H25A C25 H25B . . 107.9 no
    N7 C26 H26A . . 109.1 no
    N5 C26 H26A . . 109.1 no
    N7 C26 H26B . . 109.1 no
    N5 C26 H26B . . 109.1 no
    H26A C26 H26B . . 107.8 no
    N6 C27 H27A . . 109.1 no
    N5 C27 H27A . . 109.1 no
    N6 C27 H27B . . 109.1 no
    N5 C27 H27B . . 109.1 no
    H27A C27 H27B . . 107.9 no
    N6 C28 H28A . . 109.2 no
    N8 C28 H28A . . 109.2 no
    N6 C28 H28B . . 109.2 no
    N8 C28 H28B . . 109.2 no
    H28A C28 H28B . . 107.9 no
    N6 C29 H29A . . 109.0 no
    N7 C29 H29A . . 109.0 no
    N6 C29 H29B . . 109.0 no
    N7 C29 H29B . . 109.0 no
    H29A C29 H29B . . 107.8 no
    N8 C30 H30A . . 109.1 no
    N7 C30 H30A . . 109.1 no
    N8 C30 H30B . . 109.1 no
    N7 C30 H30B . . 109.1 no
    H30A C30 H30B . . 107.8 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Cd1 O1 C1 . . . . -175.6(2) no
    O1W Cd1 O1 C1 . . . . -1.1(2) no
    O2 Cd1 O1 C1 . . . . 2.6(2) no
    N1 Cd1 O1 C1 . . . . 93.3(2) no
    N5 Cd1 O1 C1 . . . . -86.6(2) no
    O5 Cd1 O1 C1 . . . . 176.3(2) no
    O4 Cd1 O2 C1 . . . . 0.4(2) no
    O1W Cd1 O2 C1 . . . . 174.8(2) no
    O1 Cd1 O2 C1 . . . . -2.6(2) no
    N1 Cd1 O2 C1 . . . . -91.7(2) no
    N5 Cd1 O2 C1 . . . . 85.3(2) no
    O5 Cd1 O2 C1 . . . . -169.5(2) no
    O1W Cd1 O4 C10 . . . . 12.0(2) no
    O2 Cd1 O4 C10 . . . . -175.7(2) no
    O1 Cd1 O4 C10 . . . . -173.2(2) no
    N1 Cd1 O4 C10 . . . . -83.8(2) no
    N5 Cd1 O4 C10 . . . . 99.9(2) no
    O5 Cd1 O4 C10 . . . . 0.6(2) no
    O4 Cd1 O5 C10 . . . . -0.6(2) no
    O1W Cd1 O5 C10 . . . . -172.3(2) no
    O2 Cd1 O5 C10 . . . . 171.9(2) no
    O1 Cd1 O5 C10 . . . . 9.5(2) no
    N1 Cd1 O5 C10 . . . . 93.6(2) no
    N5 Cd1 O5 C10 . . . . -84.2(2) no
    O4 Cd1 N1 C21 . . . . -62.7(2) no
    O1W Cd1 N1 C21 . . . . 163.8(2) no
    O2 Cd1 N1 C21 . . . . 81.2(2) no
    O1 Cd1 N1 C21 . . . . 26.7(2) no
    O5 Cd1 N1 C21 . . . . -115.6(2) no
    O4 Cd1 N1 C19 . . . . 58.3(2) no
    O1W Cd1 N1 C19 . . . . -75.3(2) no
    O2 Cd1 N1 C19 . . . . -157.8(2) no
    O1 Cd1 N1 C19 . . . . 147.7(2) no
    O5 Cd1 N1 C19 . . . . 5.36(18) no
    O4 Cd1 N1 C20 . . . . -178.9(2) no
    O1W Cd1 N1 C20 . . . . 47.6(2) no
    O2 Cd1 N1 C20 . . . . -35.0(2) no
    O1 Cd1 N1 C20 . . . . -89.5(2) no
    O5 Cd1 N1 C20 . . . . 128.2(2) no
    O4 Cd1 N5 C26 . . . . -164.7(2) no
    O1W Cd1 N5 C26 . . . . -31.3(2) no
    O2 Cd1 N5 C26 . . . . 51.3(2) no
    O1 Cd1 N5 C26 . . . . 105.8(2) no
    O5 Cd1 N5 C26 . . . . -112.0(2) no
    O4 Cd1 N5 C25 . . . . -44.8(2) no
    O1W Cd1 N5 C25 . . . . 88.6(2) no
    O2 Cd1 N5 C25 . . . . 171.2(2) no
    O1 Cd1 N5 C25 . . . . -134.3(2) no
    O5 Cd1 N5 C25 . . . . 7.9(2) no
    O4 Cd1 N5 C27 . . . . 75.3(2) no
    O1W Cd1 N5 C27 . . . . -151.4(2) no
    O2 Cd1 N5 C27 . . . . -68.8(2) no
    O1 Cd1 N5 C27 . . . . -14.2(2) no
    O5 Cd1 N5 C27 . . . . 127.9(2) no
    Cd1 O2 C1 O1 . . . . 4.9(3) no
    Cd1 O2 C1 C2 . . . . -174.1(2) no
    Cd1 O1 C1 O2 . . . . -4.7(3) no
    Cd1 O1 C1 C2 . . . . 174.2(2) no
    O2 C1 C2 C3 . . . . -0.4(5) no
    O1 C1 C2 C3 . . . . -179.4(3) no
    C1 C2 C3 C4 . . . . 177.0(3) no
    C2 C3 C4 C9 . . . . -3.0(5) no
    C2 C3 C4 C5 . . . . 178.2(3) no
    C9 C4 C5 O3 . . . . -179.5(2) no
    C3 C4 C5 O3 . . . . -0.6(4) no
    C9 C4 C5 C6 . . . . 0.0(4) no
    C3 C4 C5 C6 . . . . 178.9(2) no
    O3 C5 C6 C7 . . . . 179.1(3) no
    C4 C5 C6 C7 . . . . -0.3(4) no
    C5 C6 C7 C8 . . . . 0.1(5) no
    C6 C7 C8 C9 . . . . 0.4(5) no
    C7 C8 C9 C4 . . . . -0.7(5) no
    C5 C4 C9 C8 . . . . 0.5(5) no
    C3 C4 C9 C8 . . . . -178.3(3) no
    Cd1 O5 C10 O4 . . . . 1.0(3) no
    Cd1 O5 C10 C11 . . . . -177.3(3) no
    Cd1 O4 C10 O5 . . . . -1.2(3) no
    Cd1 O4 C10 C11 . . . . 177.3(2) no
    O5 C10 C11 C12 . . . . 4.0(5) no
    O4 C10 C11 C12 . . . . -174.5(3) no
    C10 C11 C12 C13 . . . . 177.8(3) no
    C11 C12 C13 C14 . . . . 174.8(3) no
    C11 C12 C13 C18 . . . . -6.0(5) no
    C18 C13 C14 O6 . . . . 178.3(3) no
    C12 C13 C14 O6 . . . . -2.5(4) no
    C18 C13 C14 C15 . . . . -0.7(4) no
    C12 C13 C14 C15 . . . . 178.6(3) no
    O6 C14 C15 C16 . . . . -179.1(3) no
    C13 C14 C15 C16 . . . . -0.2(5) no
    C14 C15 C16 C17 . . . . 0.9(5) no
    C15 C16 C17 C18 . . . . -0.7(6) no
    C16 C17 C18 C13 . . . . -0.2(5) no
    C14 C13 C18 C17 . . . . 0.9(5) no
    C12 C13 C18 C17 . . . . -178.3(3) no
    C23 N2 C19 N1 . . . . 58.9(3) no
    C22 N2 C19 N1 . . . . -58.7(3) no
    C21 N1 C19 N2 . . . . -57.7(3) no
    C20 N1 C19 N2 . . . . 57.9(3) no
    Cd1 N1 C19 N2 . . . . -178.0(2) no
    C22 N3 C20 N1 . . . . 59.1(3) no
    C24 N3 C20 N1 . . . . -58.0(3) no
    C21 N1 C20 N3 . . . . 57.5(3) no
    C19 N1 C20 N3 . . . . -58.2(3) no
    Cd1 N1 C20 N3 . . . . 172.9(2) no
    C24 N4 C21 N1 . . . . 58.5(3) no
    C23 N4 C21 N1 . . . . -57.8(3) no
    C19 N1 C21 N4 . . . . 57.3(3) no
    C20 N1 C21 N4 . . . . -58.1(3) no
    Cd1 N1 C21 N4 . . . . -175.6(2) no
    C23 N2 C22 N3 . . . . -58.4(3) no
    C19 N2 C22 N3 . . . . 58.7(3) no
    C24 N3 C22 N2 . . . . 58.2(3) no
    C20 N3 C22 N2 . . . . -58.8(3) no
    C22 N2 C23 N4 . . . . 58.2(3) no
    C19 N2 C23 N4 . . . . -59.4(3) no
    C24 N4 C23 N2 . . . . -57.4(3) no
    C21 N4 C23 N2 . . . . 58.8(3) no
    C21 N4 C24 N3 . . . . -58.7(3) no
    C23 N4 C24 N3 . . . . 57.6(3) no
    C22 N3 C24 N4 . . . . -58.2(3) no
    C20 N3 C24 N4 . . . . 58.7(3) no
    C30 N8 C25 N5 . . . . 58.3(3) no
    C28 N8 C25 N5 . . . . -58.7(3) no
    C26 N5 C25 N8 . . . . -57.6(3) no
    C27 N5 C25 N8 . . . . 57.9(3) no
    Cd1 N5 C25 N8 . . . . -179.7(2) no
    C29 N7 C26 N5 . . . . 57.8(3) no
    C30 N7 C26 N5 . . . . -58.5(3) no
    C25 N5 C26 N7 . . . . 57.9(3) no
    C27 N5 C26 N7 . . . . -57.6(3) no
    Cd1 N5 C26 N7 . . . . -179.9(2) no
    C29 N6 C27 N5 . . . . -58.3(3) no
    C28 N6 C27 N5 . . . . 58.9(3) no
    C26 N5 C27 N6 . . . . 57.6(3) no
    C25 N5 C27 N6 . . . . -57.8(3) no
    Cd1 N5 C27 N6 . . . . 179.8(2) no
    C29 N6 C28 N8 . . . . 57.6(3) no
    C27 N6 C28 N8 . . . . -59.5(3) no
    C30 N8 C28 N6 . . . . -57.4(3) no
    C25 N8 C28 N6 . . . . 59.4(3) no
    C27 N6 C29 N7 . . . . 58.7(3) no
    C28 N6 C29 N7 . . . . -58.3(3) no
    C26 N7 C29 N6 . . . . -58.3(3) no
    C30 N7 C29 N6 . . . . 58.0(3) no
    C25 N8 C30 N7 . . . . -58.9(3) no
    C28 N8 C30 N7 . . . . 57.5(3) no
    C26 N7 C30 N8 . . . . 58.8(3) no
    C29 N7 C30 N8 . . . . -57.5(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O3 H3O N7 3_767 0.850(10)
                            1.990(10)
                                    2.831(3) 176(3) yes
    O6 H6O O5 3_566 0.850(10)
                            1.870(10)
                                    2.701(3) 164(4) yes
    O1W H1W1 O2W . 0.850(10)
                           1.900(10)
                                   2.735(3) 167(2) yes
    O1W H1W2 N3 3_667 0.850(10)
                              1.980(10)
                                      2.817(3) 168(3) yes
    O2W H2W1 O3W . 0.850(10)
                           2.01(2) 2.751(5) 145(3) yes
    O2W H2W2 N8 3_666 0.850(10)
                              2.060(10)
                                      2.892(4) 169(3) yes
    O3W H3W1 O1 2_646 0.860(10)
                              2.12(6) 2.812(5) 138(7) yes
    O3W H3W2 O4W 3_666 0.850(10)
                               2.12(2) 2.960(10)
                                               168(7) yes
    O3' H3'1 O1 2_646 0.860(10)
                              2.07(7) 2.787(7) 141(9) yes
    O4W H4W1 O4 . 0.860(10)
                          1.860(10)
                                  2.722(5) 176(7) yes
    O4W H4W2 N4 4_575 0.860(10)
                              2.080(10)
                                      2.929(5) 171(6) yes
data_global
_journal_date_recd_electronic     2005-04-26
_journal_date_accepted     2005-05-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      6
_journal_page_first     m1240
_journal_page_last     m1242
_journal_paper_category     EM
_publ_contact_author_name     'Dr Seik Weng Ng '
_publ_contact_author_address
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     '+603 7967 4193'
_publ_contact_author_phone     '+603 7967 6778'
_publ_section_title
;
Aquabis(hexamethylenetetramine-κN)bis(2-hydroxy-trans-cinnamato-
κ²O,O')cadmium trihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Cheng, Ya-Qian'
;
Department of Chemistry and Materials Science
Wenzhou Normal College
Wenzhou 325027
Zhejiang
People's Republic of China
;
    'Shi, Qian'
;
Department of Chemistry and Materials Science
Wenzhou Normal College
Wenzhou 325027
Zhejiang
People's Republic of China
;
    'Dai, Lin-Li'
;
Department of Chemistry and Materials Science
Wenzhou Normal College
Wenzhou 325027
Zhejiang
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
