##############################################################################
###                                                                        ###
###        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/  #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2007-10-23
_journal_date_accepted     2007-10-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     12
_journal_page_first     m2938
_journal_page_last     m2939
_journal_paper_category     QM
_journal_coeditor_code     HB2610
_publ_contact_author_name     'Ng, Seik Weng'
_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     603-7967-6778
_publ_contact_author_phone     603-7967-6778
_publ_section_title
;\
Poly[[[bis[(2,2'-bipyridine-κ²N,N')cadmium(II)]-bis[μ₃-3-\
(4-carboxylatophenoxy)propionato-κ⁵O,O':O':\
O'',O''']] 4-hydroxybenzoic acid monohydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Li-Li Kong'
;
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Shan Gao'
;
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Li-Hua Huo'
;
School of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[[bis[(2,2'-bipyridine-κ²N,N')cadmium(II)]-
bis[μ₃-3-(4-carboxylatophenoxy)propionato-
κ⁵O,O':O':O'',O''']] 4-hydroxybenzoic acid monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C40 H32 Cd2 N4 O10, C7 H6 O3, H2 O'
_chemical_formula_sum     'C47 H40 Cd2 N4 O14'
_chemical_formula_iupac     '[Cd2 (C10 H8 O5)2 (C10 H8 N2)2], C7 H6 O3, H2 O'
_chemical_formula_weight     1109.63
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.1615(5)
_cell_length_b     10.6255(5)
_cell_length_c     10.8507(6)
_cell_angle_alpha     73.147(2)
_cell_angle_beta     82.1740(10)
_cell_angle_gamma     88.7340(10)
_cell_volume     1110.60(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     8754
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     295(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colorless
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.659
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     558
_exptl_absorpt_coefficient_mu     1.032
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.542
_exptl_absorpt_correction_T_max     0.852
_diffrn_ambient_temperature     295(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     'Rigaku RAXIS-RAPID'
_diffrn_measurement_method     'ω-scans'
_diffrn_detector_area_resol_mean     10.000
_diffrn_reflns_number     10857
_diffrn_reflns_av_R_equivalents     0.0420
_diffrn_reflns_av_sigmaI/netI     0.0567
_diffrn_reflns_theta_min     3.02
_diffrn_reflns_theta_max     27.46
_diffrn_reflns_theta_full     27.46
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     5010
_reflns_number_gt     3997
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0573
_refine_ls_R_factor_gt     0.0399
_refine_ls_wR_factor_gt     0.0892
_refine_ls_wR_factor_ref     0.1196
_refine_ls_goodness_of_fit_ref     1.064
_refine_ls_restrained_S_all     1.063
_refine_ls_number_reflns     5010
_refine_ls_number_parameters     341
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0480P)²+1.4148P] 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     '<0.001'
_refine_diff_density_max     1.131
_refine_diff_density_min     -0.871
_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     'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement     RAPID-AUTO
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                 'X-Seed (Barbour, 2001), OLEX (Dolomanov et al.,  2003)'
_computing_publication_material     'publCIF (Westrip, 2007)'
loop_
    _atom_site_type_symbol
    _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
    Cd Cd1 0.42672(3) 0.67472(3) 0.96257(3) 0.04096(12) Uani d . 1 . .
    O O1 0.4806(4) 0.6852(4) 0.7269(3) 0.0713(11) Uani d . 1 . .
    O O2 0.4891(3) 0.5017(3) 0.8745(3) 0.0503(7) Uani d . 1 . .
    O O3 0.7194(3) 0.5162(4) 0.4709(3) 0.0528(8) Uani d . 1 . .
    O O4 1.2813(3) 0.7051(3) 0.1393(3) 0.0524(8) Uani d . 1 . .
    O O5 1.1998(3) 0.6081(3) 0.0120(3) 0.0501(8) Uani d . 1 . .
    N N1 0.6322(3) 0.7835(4) 0.9263(3) 0.0422(8) Uani d . 1 . .
    N N2 0.3986(3) 0.8980(4) 0.8686(4) 0.0506(9) Uani d . 1 . .
    C C1 0.5078(4) 0.5672(5) 0.7584(4) 0.0423(10) Uani d . 1 . .
    C C2 0.5637(4) 0.5052(6) 0.6544(4) 0.0544(12) Uani d . 1 . .
    H H2A 0.4973 0.5069 0.5976 0.065 Uiso calc R 1 . .
    H H2B 0.5831 0.4139 0.6948 0.065 Uiso calc R 1 . .
    C C3 0.6886(4) 0.5747(5) 0.5741(4) 0.0501(11) Uani d . 1 . .
    H H3A 0.6738 0.6681 0.5399 0.060 Uiso calc R 1 . .
    H H3B 0.7606 0.5627 0.6264 0.060 Uiso calc R 1 . .
    C C4 0.8339(4) 0.5545(4) 0.3857(4) 0.0366(8) Uani d . 1 . .
    C C5 0.9291(4) 0.6386(5) 0.4003(4) 0.0470(10) Uani d . 1 . .
    H H5 0.9163 0.6751 0.4692 0.056 Uiso calc R 1 . .
    C C6 1.0433(4) 0.6675(5) 0.3111(4) 0.0450(10) Uani d . 1 . .
    H H6 1.1087 0.7219 0.3218 0.054 Uiso calc R 1 . .
    C C7 1.0620(4) 0.6166(4) 0.2057(4) 0.0357(8) Uani d . 1 . .
    C C8 0.9646(4) 0.5349(4) 0.1924(4) 0.0407(9) Uani d . 1 . .
    H H8 0.9758 0.4997 0.1227 0.049 Uiso calc R 1 . .
    C C9 0.8502(4) 0.5047(5) 0.2819(4) 0.0466(10) Uani d . 1 . .
    H H9 0.7846 0.4506 0.2712 0.056 Uiso calc R 1 . .
    C C10 1.1891(4) 0.6454(4) 0.1128(4) 0.0383(9) Uani d . 1 . .
    C C11 0.7459(4) 0.7223(5) 0.9483(5) 0.0507(11) Uani d . 1 . .
    H H11 0.7436 0.6317 0.9860 0.061 Uiso calc R 1 . .
    C C12 0.8668(5) 0.7873(6) 0.9178(6) 0.0690(15) Uani d . 1 . .
    H H12 0.9449 0.7416 0.9333 0.083 Uiso calc R 1 . .
    C C13 0.8693(5) 0.9193(6) 0.8645(8) 0.096(3) Uani d . 1 . .
    H H13 0.9498 0.9657 0.8426 0.115 Uiso calc R 1 . .
    C C14 0.7518(5) 0.9853(5) 0.8427(7) 0.0749(18) Uani d . 1 . .
    H H14 0.7521 1.0764 0.8090 0.090 Uiso calc R 1 . .
    C C15 0.6343(4) 0.9139(4) 0.8718(4) 0.0405(9) Uani d . 1 . .
    C C16 0.5054(4) 0.9786(4) 0.8424(4) 0.0391(9) Uani d . 1 . .
    C C17 0.4953(5) 1.1124(5) 0.7919(5) 0.0555(12) Uani d . 1 . .
    H H17 0.5702 1.1667 0.7754 0.067 Uiso calc R 1 . .
    C C18 0.3730(5) 1.1661(5) 0.7658(6) 0.0638(14) Uani d . 1 . .
    H H18 0.3644 1.2565 0.7322 0.077 Uiso calc R 1 . .
    C C19 0.2654(5) 1.0838(6) 0.7902(6) 0.0750(17) Uani d . 1 . .
    H H19 0.1825 1.1169 0.7717 0.090 Uiso calc R 1 . .
    C C20 0.2812(5) 0.9547(5) 0.8413(6) 0.0717(17) Uani d . 1 . .
    H H20 0.2064 0.9001 0.8594 0.086 Uiso calc R 1 . .
    O O1w 0.6482(8) 1.1595(8) 0.4750(9) 0.077(2) Uani d P 0.50 A -1
    H H1w 0.6162 1.2113 0.4151 0.092 Uiso d PR 0.50 A -1
    H H2w 0.6057 1.0901 0.4959 0.092 Uiso d PR 0.50 A -1
    O O6 -0.1473(12) 0.9220(11) 0.5206(16) 0.089(4) Uani d PD 0.50 B -1
    O O7 -0.1003(11) 1.1321(8) 0.4495(14) 0.078(5) Uani d PD 0.50 B -1
    H H7O -0.1790 1.1487 0.4448 0.117 Uiso calc PR 0.50 B -1
    O O8 0.4798(7) 0.9246(7) 0.5287(8) 0.0657(19) Uani d P 0.50 B -1
    H H8O 0.4907 0.8528 0.5804 0.099 Uiso calc PR 0.50 B -1
    C C21 -0.0645(10) 1.0142(12) 0.4888(14) 0.071(8) Uani d PD 0.50 B -1
    C C22 0.0799(7) 0.9884(13) 0.4960(19) 0.059(6) Uani d PGD 0.50 B -1
    C C23 0.1194(8) 0.8635(11) 0.5611(16) 0.127(14) Uani d PG 0.50 B -1
    H H23 0.0564 0.7964 0.5983 0.153 Uiso calc PR 0.50 B -1
    C C24 0.2532(9) 0.8391(6) 0.5707(10) 0.074(3) Uani d PG 0.50 B -1
    H H24 0.2796 0.7555 0.6143 0.089 Uiso calc PR 0.50 B -1
    C C25 0.3473(6) 0.9395(7) 0.5152(8) 0.054(2) Uani d PG 0.50 B -1
    C C26 0.3077(8) 1.0643(6) 0.4500(8) 0.055(2) Uani d PG 0.50 B -1
    H H26 0.3707 1.1315 0.4128 0.066 Uiso calc PR 0.50 B -1
    C C27 0.1740(9) 1.0888(9) 0.4404(14) 0.066(5) Uani d PG 0.50 B -1
    H H27 0.1476 1.1724 0.3968 0.079 Uiso calc PR 0.50 B -1
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 O1 . 2.511(4) y
    Cd1 O2 . 2.345(3) y
    Cd1 O2 2_667 2.406(3) y
    Cd1 O4 1_456 2.351(3) y
    Cd1 O5 1_456 2.370(3) y
    Cd1 N1 . 2.339(3) y
    Cd1 N2 . 2.323(4) y
    O1 C1 . 1.236(6) ?
    O2 C1 . 1.241(5) ?
    O2 Cd1 2_667 2.406(3) ?
    O3 C4 . 1.373(4) ?
    O3 C3 . 1.428(5) ?
    O4 C10 . 1.253(5) ?
    O4 Cd1 1_654 2.351(3) ?
    O5 C10 . 1.257(5) ?
    O5 Cd1 1_654 2.370(3) ?
    N1 C11 . 1.329(5) ?
    N1 C15 . 1.339(5) ?
    N2 C16 . 1.345(5) ?
    N2 C20 . 1.354(6) ?
    C1 C2 . 1.507(6) ?
    C2 C3 . 1.511(6) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C9 . 1.366(6) ?
    C4 C5 . 1.386(6) ?
    C5 C6 . 1.385(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.390(6) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.379(6) ?
    C7 C10 . 1.505(5) ?
    C8 C9 . 1.388(5) ?
    C8 H8 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C11 C12 . 1.375(7) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.353(8) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.385(7) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.378(6) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.496(6) ?
    C16 C17 . 1.375(6) ?
    C17 C18 . 1.387(7) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.363(8) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.338(8) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
    O1w H1w . 0.8200 ?
    O1w H2w . 0.8200 ?
    O6 C21 . 1.244(9) ?
    O7 C21 . 1.263(9) ?
    O7 H7O . 0.8200 ?
    O8 C25 . 1.375(9) ?
    O8 H8O . 0.8200 ?
    C21 C22 . 1.495(8) ?
    C22 C23 . 1.3900 ?
    C22 C27 . 1.3900 ?
    C23 C24 . 1.3900 ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.3900 ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.3900 ?
    C26 C27 . 1.3900 ?
    C26 H26 . 0.9300 ?
    C27 H27 . 0.9300 ?
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
    N2 Cd1 N1 . . 71.09(12) ?
    N2 Cd1 O2 . . 132.62(13) ?
    N1 Cd1 O2 . . 99.56(12) ?
    N2 Cd1 O4 . 1_456 84.69(13) ?
    N1 Cd1 O4 . 1_456 114.25(11) ?
    O2 Cd1 O4 . 1_456 137.28(11) ?
    N2 Cd1 O5 . 1_456 98.40(12) ?
    N1 Cd1 O5 . 1_456 166.81(11) ?
    O2 Cd1 O5 . 1_456 93.44(11) ?
    O4 Cd1 O5 1_456 1_456 55.46(10) ?
    N2 Cd1 O2 . 2_667 150.29(13) ?
    N1 Cd1 O2 . 2_667 88.75(12) ?
    O2 Cd1 O2 . 2_667 70.79(12) ?
    O4 Cd1 O2 1_456 2_667 84.10(11) ?
    O5 Cd1 O2 1_456 2_667 97.67(11) ?
    N2 Cd1 O1 . . 80.37(14) ?
    N1 Cd1 O1 . . 83.43(13) ?
    O2 Cd1 O1 . . 52.26(12) ?
    O4 Cd1 O1 1_456 . 151.63(12) ?
    O5 Cd1 O1 1_456 . 103.05(12) ?
    O2 Cd1 O1 2_667 . 119.78(11) ?
    C1 O1 Cd1 . . 89.9(3) ?
    C1 O2 Cd1 . . 97.7(3) ?
    C1 O2 Cd1 . 2_667 144.3(3) ?
    Cd1 O2 Cd1 . 2_667 109.21(12) ?
    C4 O3 C3 . . 119.1(3) ?
    C10 O4 Cd1 . 1_654 91.5(2) ?
    C10 O5 Cd1 . 1_654 90.5(2) ?
    C11 N1 C15 . . 119.2(4) ?
    C11 N1 Cd1 . . 123.7(3) ?
    C15 N1 Cd1 . . 116.9(3) ?
    C16 N2 C20 . . 116.9(4) ?
    C16 N2 Cd1 . . 118.1(3) ?
    C20 N2 Cd1 . . 124.9(3) ?
    O1 C1 O2 . . 119.9(4) ?
    O1 C1 C2 . . 119.1(4) ?
    O2 C1 C2 . . 121.0(4) ?
    C1 C2 C3 . . 112.5(4) ?
    C1 C2 H2A . . 109.1 ?
    C3 C2 H2A . . 109.1 ?
    C1 C2 H2B . . 109.1 ?
    C3 C2 H2B . . 109.1 ?
    H2A C2 H2B . . 107.8 ?
    O3 C3 C2 . . 105.8(4) ?
    O3 C3 H3A . . 110.6 ?
    C2 C3 H3A . . 110.6 ?
    O3 C3 H3B . . 110.6 ?
    C2 C3 H3B . . 110.6 ?
    H3A C3 H3B . . 108.7 ?
    C9 C4 O3 . . 115.8(4) ?
    C9 C4 C5 . . 120.5(4) ?
    O3 C4 C5 . . 123.7(4) ?
    C6 C5 C4 . . 119.1(4) ?
    C6 C5 H5 . . 120.4 ?
    C4 C5 H5 . . 120.4 ?
    C5 C6 C7 . . 121.0(4) ?
    C5 C6 H6 . . 119.5 ?
    C7 C6 H6 . . 119.5 ?
    C8 C7 C6 . . 118.6(3) ?
    C8 C7 C10 . . 121.3(4) ?
    C6 C7 C10 . . 120.0(4) ?
    C7 C8 C9 . . 120.8(4) ?
    C7 C8 H8 . . 119.6 ?
    C9 C8 H8 . . 119.6 ?
    C4 C9 C8 . . 120.0(4) ?
    C4 C9 H9 . . 120.0 ?
    C8 C9 H9 . . 120.0 ?
    O4 C10 O5 . . 122.2(4) ?
    O4 C10 C7 . . 118.6(4) ?
    O5 C10 C7 . . 119.2(4) ?
    N1 C11 C12 . . 122.8(5) ?
    N1 C11 H11 . . 118.6 ?
    C12 C11 H11 . . 118.6 ?
    C13 C12 C11 . . 118.3(5) ?
    C13 C12 H12 . . 120.9 ?
    C11 C12 H12 . . 120.9 ?
    C12 C13 C14 . . 119.9(5) ?
    C12 C13 H13 . . 120.1 ?
    C14 C13 H13 . . 120.1 ?
    C15 C14 C13 . . 118.9(5) ?
    C15 C14 H14 . . 120.5 ?
    C13 C14 H14 . . 120.5 ?
    N1 C15 C14 . . 120.9(4) ?
    N1 C15 C16 . . 117.7(4) ?
    C14 C15 C16 . . 121.4(4) ?
    N2 C16 C17 . . 121.5(4) ?
    N2 C16 C15 . . 116.1(4) ?
    C17 C16 C15 . . 122.5(4) ?
    C16 C17 C18 . . 119.6(5) ?
    C16 C17 H17 . . 120.2 ?
    C18 C17 H17 . . 120.2 ?
    C19 C18 C17 . . 118.8(5) ?
    C19 C18 H18 . . 120.6 ?
    C17 C18 H18 . . 120.6 ?
    C20 C19 C18 . . 118.8(5) ?
    C20 C19 H19 . . 120.6 ?
    C18 C19 H19 . . 120.6 ?
    C19 C20 N2 . . 124.5(5) ?
    C19 C20 H20 . . 117.8 ?
    N2 C20 H20 . . 117.8 ?
    H1w O1w H2w . . 108.2 ?
    C21 O7 H7O . . 120.0 ?
    O6 C21 O7 . . 120.8(10) ?
    O6 C21 C22 . . 120.9(9) ?
    O7 C21 C22 . . 118.2(10) ?
    C23 C22 C27 . . 120.0 ?
    C23 C22 C21 . . 119.5(6) ?
    C27 C22 C21 . . 120.5(6) ?
    C22 C23 C24 . . 120.0 ?
    C22 C23 H23 . . 120.0 ?
    C24 C23 H23 . . 120.0 ?
    C25 C24 C23 . . 120.0 ?
    C25 C24 H24 . . 120.0 ?
    C23 C24 H24 . . 120.0 ?
    O8 C25 C26 . . 116.9(6) ?
    O8 C25 C24 . . 123.0(6) ?
    C26 C25 C24 . . 120.0 ?
    C25 C26 C27 . . 120.0 ?
    C25 C26 H26 . . 120.0 ?
    C27 C26 H26 . . 120.0 ?
    C26 C27 C22 . . 120.0 ?
    C26 C27 H27 . . 120.0 ?
    C22 C27 H27 . . 120.0 ?
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
    N2 Cd1 O1 C1 . . . . 176.3(3) ?
    N1 Cd1 O1 C1 . . . . 104.5(3) ?
    O2 Cd1 O1 C1 . . . . -3.0(2) ?
    O4 Cd1 O1 C1 1_456 . . . -124.5(3) ?
    O5 Cd1 O1 C1 1_456 . . . -87.2(3) ?
    O2 Cd1 O1 C1 2_667 . . . 19.7(3) ?
    N2 Cd1 O2 C1 . . . . 2.2(3) ?
    N1 Cd1 O2 C1 . . . . -70.9(3) ?
    O4 Cd1 O2 C1 1_456 . . . 146.4(2) ?
    O5 Cd1 O2 C1 1_456 . . . 106.9(3) ?
    O2 Cd1 O2 C1 2_667 . . . -156.2(3) ?
    O1 Cd1 O2 C1 . . . . 3.0(2) ?
    N2 Cd1 O2 Cd1 . . . 2_667 158.33(13) ?
    N1 Cd1 O2 Cd1 . . . 2_667 85.29(14) ?
    O4 Cd1 O2 Cd1 1_456 . . 2_667 -57.5(2) ?
    O5 Cd1 O2 Cd1 1_456 . . 2_667 -96.93(14) ?
    O2 Cd1 O2 Cd1 2_667 . . 2_667 0.0 ?
    O1 Cd1 O2 Cd1 . . . 2_667 159.2(2) ?
    N2 Cd1 N1 C11 . . . . -175.4(4) ?
    O2 Cd1 N1 C11 . . . . -43.5(4) ?
    O4 Cd1 N1 C11 1_456 . . . 109.8(4) ?
    O5 Cd1 N1 C11 1_456 . . . 146.3(5) ?
    O2 Cd1 N1 C11 2_667 . . . 26.8(4) ?
    O1 Cd1 N1 C11 . . . . -93.4(4) ?
    N2 Cd1 N1 C15 . . . . -0.2(3) ?
    O2 Cd1 N1 C15 . . . . 131.7(3) ?
    O4 Cd1 N1 C15 1_456 . . . -75.1(3) ?
    O5 Cd1 N1 C15 1_456 . . . -38.5(7) ?
    O2 Cd1 N1 C15 2_667 . . . -158.0(3) ?
    O1 Cd1 N1 C15 . . . . 81.8(3) ?
    N1 Cd1 N2 C16 . . . . -1.4(3) ?
    O2 Cd1 N2 C16 . . . . -87.0(3) ?
    O4 Cd1 N2 C16 1_456 . . . 116.5(3) ?
    O5 Cd1 N2 C16 1_456 . . . 170.4(3) ?
    O2 Cd1 N2 C16 2_667 . . . 48.3(4) ?
    O1 Cd1 N2 C16 . . . . -87.7(3) ?
    N1 Cd1 N2 C20 . . . . -179.2(5) ?
    O2 Cd1 N2 C20 . . . . 95.2(5) ?
    O4 Cd1 N2 C20 1_456 . . . -61.3(5) ?
    O5 Cd1 N2 C20 1_456 . . . -7.4(5) ?
    O2 Cd1 N2 C20 2_667 . . . -129.5(5) ?
    O1 Cd1 N2 C20 . . . . 94.5(5) ?
    Cd1 O1 C1 O2 . . . . 5.2(4) ?
    Cd1 O1 C1 C2 . . . . -174.7(3) ?
    Cd1 O2 C1 O1 . . . . -5.6(4) ?
    Cd1 O2 C1 O1 2_667 . . . -144.9(4) ?
    Cd1 O2 C1 C2 . . . . 174.3(3) ?
    Cd1 O2 C1 C2 2_667 . . . 35.1(7) ?
    O1 C1 C2 C3 . . . . 56.4(6) ?
    O2 C1 C2 C3 . . . . -123.5(5) ?
    C4 O3 C3 C2 . . . . -176.0(4) ?
    C1 C2 C3 O3 . . . . -172.8(4) ?
    C3 O3 C4 C9 . . . . -173.5(4) ?
    C3 O3 C4 C5 . . . . 6.2(6) ?
    C9 C4 C5 C6 . . . . -2.5(7) ?
    O3 C4 C5 C6 . . . . 177.8(4) ?
    C4 C5 C6 C7 . . . . 1.8(7) ?
    C5 C6 C7 C8 . . . . -0.7(7) ?
    C5 C6 C7 C10 . . . . -177.8(4) ?
    C6 C7 C8 C9 . . . . 0.3(7) ?
    C10 C7 C8 C9 . . . . 177.3(4) ?
    O3 C4 C9 C8 . . . . -178.2(4) ?
    C5 C4 C9 C8 . . . . 2.1(7) ?
    C7 C8 C9 C4 . . . . -1.0(7) ?
    Cd1 O4 C10 O5 1_654 . . . -6.1(4) ?
    Cd1 O4 C10 C7 1_654 . . . 173.3(3) ?
    Cd1 O5 C10 O4 1_654 . . . 6.0(4) ?
    Cd1 O5 C10 C7 1_654 . . . -173.3(3) ?
    C8 C7 C10 O4 . . . . -170.3(4) ?
    C6 C7 C10 O4 . . . . 6.7(6) ?
    C8 C7 C10 O5 . . . . 9.1(6) ?
    C6 C7 C10 O5 . . . . -173.9(4) ?
    C15 N1 C11 C12 . . . . 0.2(7) ?
    Cd1 N1 C11 C12 . . . . 175.3(4) ?
    N1 C11 C12 C13 . . . . 0.8(9) ?
    C11 C12 C13 C14 . . . . 0.2(11) ?
    C12 C13 C14 C15 . . . . -2.2(12) ?
    C11 N1 C15 C14 . . . . -2.3(7) ?
    Cd1 N1 C15 C14 . . . . -177.7(4) ?
    C11 N1 C15 C16 . . . . 177.0(4) ?
    Cd1 N1 C15 C16 . . . . 1.6(5) ?
    C13 C14 C15 N1 . . . . 3.3(9) ?
    C13 C14 C15 C16 . . . . -176.0(6) ?
    C20 N2 C16 C17 . . . . 0.8(7) ?
    Cd1 N2 C16 C17 . . . . -177.2(3) ?
    C20 N2 C16 C15 . . . . -179.3(5) ?
    Cd1 N2 C16 C15 . . . . 2.6(5) ?
    N1 C15 C16 N2 . . . . -2.9(6) ?
    C14 C15 C16 N2 . . . . 176.5(5) ?
    N1 C15 C16 C17 . . . . 177.0(4) ?
    C14 C15 C16 C17 . . . . -3.7(7) ?
    N2 C16 C17 C18 . . . . -0.8(7) ?
    C15 C16 C17 C18 . . . . 179.4(5) ?
    C16 C17 C18 C19 . . . . -0.4(8) ?
    C17 C18 C19 C20 . . . . 1.5(10) ?
    C18 C19 C20 N2 . . . . -1.5(11) ?
    C16 N2 C20 C19 . . . . 0.3(9) ?
    Cd1 N2 C20 C19 . . . . 178.2(5) ?
    O6 C21 C22 C23 . . . . -12.1(9) ?
    O7 C21 C22 C23 . . . . 167.9(9) ?
    O6 C21 C22 C27 . . . . 169.2(9) ?
    O7 C21 C22 C27 . . . . -10.8(9) ?
    C27 C22 C23 C24 . . . . 0.0 ?
    C21 C22 C23 C24 . . . . -178.7(10) ?
    C22 C23 C24 C25 . . . . 0.0 ?
    C23 C24 C25 O8 . . . . 175.3(10) ?
    C23 C24 C25 C26 . . . . 0.0 ?
    O8 C25 C26 C27 . . . . -175.6(10) ?
    C24 C25 C26 C27 . . . . 0.0 ?
    C25 C26 C27 C22 . . . . 0.0 ?
    C23 C22 C27 C26 . . . . 0.0 ?
    C21 C22 C27 C26 . . . . 178.7(10) ?
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
    O7 H7o O1w 1_455 0.82 1.75 2.550(10)
                                       166
    O8 H8o O1 . 0.82 2.01 2.815(8) 168
    O1w H1w O1 2_676 0.82 1.98 2.797(8) 171
    O1w H2w O8 . 0.82 2.11 2.930(10)
                                   172
