#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/60/2016040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016040
loop_
_publ_author_name
'Juan Granifo'
'Ricardo Baggio'
_publ_section_title
;Poly[[aquabis(μ₂-isonicotinato-κ³N:O,O')cadmium(II)]
 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene hemisolvate]
;
_journal_coeditor_code           GD3116
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m330
_journal_paper_doi               10.1107/S0108270107026698
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C6 H4 N O2)2 (H2 O)] , 0.5C12 H10 N4'
_chemical_formula_moiety         'C12 H10 Cd1 N2 O5 , 0.5C12 H10 N4'
_chemical_formula_sum            'C18 H15 Cd N4 O5'
_chemical_formula_weight         1919.00
_chemical_name_systematic
;
Poly[[aquabis(μ₂-isonicotinato-κ³N:O,O')cadmium(II)]
1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene hemisolvate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.882(7)
_cell_length_b                   15.518(5)
_cell_length_c                   20.637(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3805(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4656
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0902P)²+8.6P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                1889
_reflns_number_total             3735
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3116.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H15 Cd1 N4 O5'
_cod_database_code               2016040
_cod_database_fobs_code          2016040
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'
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
C C1' 0.750(2) 0.9259(9) 0.3433(9) 0.059(7) Uiso d PG 0.25 A -1
H H1' 0.7501 0.8834 0.3095 0.071 Uiso d PG 0.25 A -1
C C2' 0.754(3) 1.0118(9) 0.3281(11) 0.081(8) Uiso d PG 0.25 A -1
H H2' 0.7568 1.0302 0.2837 0.097 Uiso d PG 0.25 A -1
C C3' 0.753(2) 1.0718(8) 0.3782(12) 0.073(8) Uiso d PG 0.25 A -1
H H3' 0.7574 1.1319 0.3672 0.088 Uiso d PG 0.25 A -1
N N4' 0.748(2) 1.0500(8) 0.4404(11) 0.074(7) Uiso d PG 0.25 A -1
C C5' 0.7435(19) 0.9659(8) 0.4541(10) 0.057(7) Uiso d PG 0.25 A -1
H H5' 0.7394 0.9494 0.4988 0.069 Uiso d PG 0.25 A -1
C C6' 0.7445(15) 0.9004(8) 0.4077(9) 0.045(7) Uiso d PG 0.25 A -1
C C7' 0.7401(14) 0.8112(8) 0.4281(8) 0.036(6) Uiso d PG 0.25 A -1
H H7' 0.7347 0.7984 0.4736 0.043 Uiso d PG 0.25 A -1
N N8' 0.7431(14) 0.7486(8) 0.3875(7) 0.044(7) Uiso d PG 0.25 A -1
N N9' 0.7388(12) 0.6674(8) 0.4186(7) 0.057(8) Uiso d PG 0.25 A -1
C C10' 0.7418(15) 0.6048(8) 0.3780(7) 0.064(8) Uiso d PG 0.25 A -1
H H10' 0.7471 0.6175 0.3326 0.076 Uiso d PG 0.25 A -1
C C11' 0.7374(13) 0.5156(8) 0.3984(8) 0.051(7) Uiso d PG 0.25 A -1
C C12' 0.738(2) 0.4501(8) 0.3521(8) 0.036(6) Uiso d PG 0.25 A -1
H H12' 0.7424 0.4666 0.3073 0.043 Uiso d PG 0.25 A -1
N N13' 0.7341(19) 0.3659(8) 0.3657(9) 0.034(5) Uiso d PG 0.25 A -1
C C14' 0.7285(16) 0.3441(8) 0.4280(10) 0.037(6) Uiso d PG 0.25 A -1
H H14' 0.7244 0.2841 0.4389 0.045 Uiso d PG 0.25 A -1
C C15' 0.728(2) 0.4042(9) 0.4780(9) 0.033(5) Uiso d PG 0.25 A -1
H H15' 0.7251 0.3858 0.5224 0.039 Uiso d PG 0.25 A -1
C C16' 0.7323(17) 0.4901(8) 0.4629(8) 0.035(6) Uiso d PG 0.25 A -1
H H16' 0.7317 0.5325 0.4967 0.042 Uiso d PG 0.25 A -1
C C1" 0.7916(19) -0.0177(9) 0.4546(10) 0.059(7) Uiso d PG 0.25 B -2
H H1" 0.7899 0.0217 0.4904 0.071 Uiso d PG 0.25 B -2
C C2" 0.804(2) -0.1043(10) 0.4655(12) 0.081(8) Uiso d PG 0.25 B -2
H H2" 0.8106 -0.1262 0.5088 0.097 Uiso d PG 0.25 B -2
C C3" 0.8069(18) -0.1599(9) 0.4127(13) 0.073(8) Uiso d PG 0.25 B -2
H H3" 0.8168 -0.2204 0.4206 0.088 Uiso d PG 0.25 B -2
N N4" 0.797(2) -0.1333(9) 0.3517(12) 0.074(7) Uiso d PG 0.25 B -2
C C5" 0.784(2) -0.0486(9) 0.3422(11) 0.057(7) Uiso d PG 0.25 B -2
H H5" 0.7768 -0.0286 0.2984 0.069 Uiso d PG 0.25 B -2
C C6" 0.7815(14) 0.0128(9) 0.3916(10) 0.045(7) Uiso d PG 0.25 B -2
C C7" 0.7682(14) 0.1031(9) 0.3756(8) 0.036(6) Uiso d PG 0.25 B -2
H H7" 0.7598 0.1193 0.3310 0.043 Uiso d PGD 0.25 B -2
N N8" 0.7674(12) 0.1621(9) 0.4191(7) 0.044(7) Uiso d PG 0.25 B -2
N N9" 0.7546(12) 0.2454(9) 0.3921(7) 0.057(8) Uiso d PG 0.25 B -2
C C10" 0.7537(13) 0.3045(9) 0.4356(7) 0.064(8) Uiso d PG 0.25 B -2
H H10" 0.7621 0.2883 0.4802 0.076 Uiso d PG 0.25 B -2
C C11" 0.7405(12) 0.3948(9) 0.4196(7) 0.051(7) Uiso d PG 0.25 B -2
C C12" 0.7377(19) 0.4561(9) 0.4690(8) 0.036(6) Uiso d PG 0.25 B -2
H H12" 0.7452 0.4362 0.5129 0.043 Uiso d PG 0.25 B -2
N N13" 0.7253(19) 0.5408(9) 0.4595(9) 0.034(5) Uiso d PG 0.25 B -2
C C14" 0.7151(16) 0.5674(9) 0.3986(9) 0.037(6) Uiso d PG 0.25 B -2
H H14" 0.7052 0.6279 0.3906 0.045 Uiso d PG 0.25 B -2
C C15" 0.718(2) 0.5118(9) 0.3457(8) 0.033(5) Uiso d PG 0.25 B -2
H H15" 0.7113 0.5337 0.3024 0.039 Uiso d PG 0.25 B -2
C C16" 0.7304(18) 0.4253(9) 0.3566(7) 0.035(6) Uiso d PG 0.25 B -2
H H16" 0.7321 0.3858 0.3208 0.042 Uiso d PGD 0.25 B -2
Cd Cd1 0.81706(5) 0.23570(4) 0.17417(3) 0.0294(2) Uani d D 1 . .
O O11 1.1848(6) 0.1689(5) -0.1078(3) 0.0501(18) Uani d . 1 . .
O O12 1.0120(7) 0.6696(4) 0.2676(4) 0.059(2) Uani d . 1 . .
N N11 0.9225(8) 0.2304(5) 0.0768(4) 0.045(2) Uani d . 1 . .
C C21 0.9747(10) 0.1616(7) 0.0546(5) 0.053(3) Uani d . 1 . .
H H21 0.9656 0.1104 0.0774 0.064 Uiso calc R 1 . .
C C31 1.0416(9) 0.1599(6) 0.0005(5) 0.044(3) Uani d . 1 . .
H H31 1.0768 0.1088 -0.0115 0.052 Uiso calc R 1 . .
C C41 1.0568(9) 0.2310(6) -0.0351(5) 0.044(3) Uani d . 1 . .
C C51 0.9979(11) 0.3078(8) -0.0158(6) 0.070(4) Uani d . 1 . .
H H51 1.0001 0.3575 -0.0409 0.084 Uiso calc R 1 . .
C C61 0.9382(11) 0.3047(8) 0.0413(6) 0.073(4) Uani d . 1 . .
H H61 0.9067 0.3555 0.0568 0.087 Uiso calc R 1 . .
C C71 1.1373(10) 0.2351(7) -0.0905(5) 0.048(3) Uani d . 1 . .
O O21 1.1626(7) 0.3107(5) -0.1134(4) 0.065(2) Uani d . 1 . .
O O22 1.1421(6) 0.5888(4) 0.3106(3) 0.0447(18) Uani d . 1 . .
N N12 0.8929(6) 0.3642(5) 0.2131(4) 0.0333(18) Uani d . 1 . .
C C22 0.8700(8) 0.4449(6) 0.1867(4) 0.039(2) Uani d . 1 . .
H H22 0.8180 0.4479 0.1531 0.047 Uiso calc R 1 . .
C C32 0.9185(8) 0.5197(6) 0.2066(5) 0.041(2) Uani d . 1 . .
H H32 0.9001 0.5719 0.1873 0.049 Uiso calc R 1 . .
C C42 0.9945(8) 0.5159(6) 0.2557(5) 0.038(2) Uani d . 1 . .
C C52 1.0229(8) 0.4369(6) 0.2854(4) 0.034(2) Uani d . 1 . .
H H52 1.0750 0.4334 0.3189 0.041 Uiso calc R 1 . .
C C62 0.9673(8) 0.3642(6) 0.2611(5) 0.042(2) Uani d . 1 . .
H H62 0.9838 0.3114 0.2802 0.050 Uiso calc R 1 . .
C C72 1.0545(8) 0.5955(6) 0.2794(5) 0.040(2) Uani d . 1 . .
O O1W 0.7024(8) 0.2344(5) 0.2630(4) 0.073(3) Uani d D 1 . .
H H1WA 0.651(7) 0.196(6) 0.261(3) 0.088 Uiso d D 1 . .
H H1WB 0.708(5) 0.2477(12) 0.3025(8) 0.088 Uiso d D 1 . .
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'
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
C2' C1' C6' . . 119.8
C1' C2' C3' . . 118.8
N4' C3' C2' . . 123.2
C3' N4' C5' . . 117.0
N4' C5' C6' . . 124.5
C1' C6' C5' . . 116.7
C1' C6' C7' . . 123.5
C5' C6' C7' . . 119.8
N8' C7' C6' . . 122.2
C7' N8' N9' . . 112.2
C10' N9' N8' . . 112.2
N9' C10' C11' . . 122.2
C16' C11' C12' . . 116.7
C16' C11' C10' . . 123.5
C12' C11' C10' . . 119.8
N13' C12' C11' . . 124.5
C14' N13' C12' . . 117.0
N13' C14' C15' . . 123.2
C16' C15' C14' . . 118.8
C15' C16' C11' . . 119.8
C2" C1" C6" . . 119.8
C2" C1" H1" . . 120.1
C6" C1" H1" . . 120.1
C1" C2" C3" . . 118.8
C1" C2" H2" . . 120.6
C3" C2" H2" . . 120.6
N4" C3" C2" . . 123.2
N4" C3" H3" . . 118.4
C2" C3" H3" . . 118.4
C3" N4" C5" . . 117.0
N4" C5" C6" . . 124.5
N4" C5" H5" . . 117.7
C6" C5" H5" . . 117.7
C1" C6" C5" . . 116.7
C1" C6" C7" . . 123.5
C5" C6" C7" . . 119.8
N8" C7" C6" . . 122.2
N8" C7" H7" . . 118.9
C6" C7" H7" . . 118.9
C7" N8" N9" . . 112.2
C10" N9" N8" . . 112.2
N9" C10" C11" . . 122.2
N9" C10" H10" . . 118.9
C11" C10" H10" . . 118.9
C16" C11" C12" . . 116.7
C16" C11" C10" . . 123.5
C12" C11" C10" . . 119.8
N13" C12" C11" . . 124.5
N13" C12" H12" . . 117.7
C11" C12" H12" . . 117.8
C14" N13" C12" . . 117.0
N13" C14" C15" . . 123.2
N13" C14" H14" . . 118.4
C15" C14" H14" . . 118.4
C16" C15" C14" . . 118.8
C16" C15" H15" . . 120.6
C14" C15" H15" . . 120.6
C15" C16" C11" . . 119.8
C15" C16" H16" . . 120.1
C11" C16" H16" . . 120.1
O1W Cd1 N12 . . 87.8(3)
O1W Cd1 O22 . 3_745 90.4(3)
N12 Cd1 O22 . 3_745 134.7(3)
O1W Cd1 O21 . 4_455 87.7(3)
N12 Cd1 O21 . 4_455 138.8(3)
O22 Cd1 O21 3_745 4_455 86.3(3)
O1W Cd1 N11 . . 174.7(3)
N12 Cd1 N11 . . 96.8(3)
O22 Cd1 N11 3_745 . 88.3(3)
O21 Cd1 N11 4_455 . 87.1(3)
O1W Cd1 O11 . 4_455 93.9(3)
N12 Cd1 O11 . 4_455 85.8(2)
O22 Cd1 O11 3_745 4_455 139.4(2)
O21 Cd1 O11 4_455 4_455 53.7(3)
N11 Cd1 O11 . 4_455 83.7(3)
O1W Cd1 O12 . 3_745 95.3(3)
N12 Cd1 O12 . 3_745 82.8(2)
O22 Cd1 O12 3_745 3_745 52.3(2)
O21 Cd1 O12 4_455 3_745 138.4(3)
N11 Cd1 O12 . 3_745 88.0(3)
O11 Cd1 O12 4_455 3_745 165.0(2)
C71 O11 Cd1 . 4 87.4(7)
C72 O12 Cd1 . 3_755 87.6(6)
C21 N11 C61 . . 115.5(9)
C21 N11 Cd1 . . 124.9(7)
C61 N11 Cd1 . . 119.5(7)
N11 C21 C31 . . 124.9(10)
N11 C21 H21 . . 117.6
C31 C21 H21 . . 117.6
C41 C31 C21 . . 120.6(10)
C41 C31 H31 . . 119.7
C21 C31 H31 . . 119.7
C31 C41 C51 . . 117.8(9)
C31 C41 C71 . . 122.8(10)
C51 C41 C71 . . 119.3(9)
C61 C51 C41 . . 117.3(10)
C61 C51 H51 . . 121.3
C41 C51 H51 . . 121.3
C51 C61 N11 . . 123.6(11)
C51 C61 H61 . . 118.2
N11 C61 H61 . . 118.2
O11 C71 O21 . . 122.9(10)
O11 C71 C41 . . 118.9(10)
O21 C71 C41 . . 117.7(9)
C71 O21 Cd1 . 4 95.7(6)
C72 O22 Cd1 . 3_755 99.4(6)
C62 N12 C22 . . 115.0(8)
C62 N12 Cd1 . . 120.9(6)
C22 N12 Cd1 . . 124.0(6)
C32 C22 N12 . . 124.5(9)
C32 C22 H22 . . 117.8
N12 C22 H22 . . 117.8
C42 C32 C22 . . 118.1(10)
C42 C32 H32 . . 121.0
C22 C32 H32 . . 121.0
C32 C42 C52 . . 121.4(9)
C32 C42 C72 . . 121.4(9)
C52 C42 C72 . . 117.2(9)
C42 C52 C62 . . 115.5(9)
C42 C52 H52 . . 122.2
C62 C52 H52 . . 122.2
N12 C62 C52 . . 125.5(9)
N12 C62 H62 . . 117.2
C52 C62 H62 . . 117.2
O22 C72 O12 . . 120.7(9)
O22 C72 C42 . . 120.1(9)
O12 C72 C42 . . 119.2(9)
Cd1 O1W H1WA . . 113(4)
Cd1 O1W H1WB . . 136(3)
H1WA O1W H1WB . . 106(4)
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
C1' C2' . 1.3697 ?
C1' C6' . 1.3888 ?
C1' H1' . 0.9599 ?
C2' C3' . 1.3910 ?
C2' H2' . 0.9599 ?
C3' N4' . 1.3300 ?
C3' H3' . 0.9601 ?
N4' C5' . 1.3366 ?
C5' C6' . 1.3958 ?
C5' H5' . 0.9598 ?
C6' C7' . 1.4481 ?
C7' N8' . 1.2833 ?
C7' H7' . 0.9599 ?
N8' N9' . 1.4149 ?
N9' C10' . 1.2832 ?
C10' C11' . 1.4481 ?
C10' H10' . 0.9599 ?
C11' C16' . 1.3888 ?
C11' C12' . 1.3956 ?
C12' N13' . 1.3367 ?
C12' H12' . 0.9598 ?
N13' C14' . 1.3300 ?
C14' C15' . 1.3910 ?
C14' H14' . 0.9601 ?
C15' C16' . 1.3697 ?
C15' H15' . 0.9599 ?
C16' H16' . 0.9598 ?
C1" C2" . 1.3698 ?
C1" C6" . 1.3890 ?
C1" H1" . 0.9598 ?
C2" C3" . 1.3911 ?
C2" H2" . 0.9599 ?
C3" N4" . 1.3303 ?
C3" H3" . 0.9601 ?
N4" C5" . 1.3366 ?
C5" C6" . 1.3955 ?
C5" H5" . 0.9598 ?
C6" C7" . 1.4480 ?
C7" N8" . 1.2833 ?
C7" H7" . 0.9599 ?
N8" N9" . 1.4148 ?
N9" C10" . 1.2834 ?
C10" C11" . 1.4482 ?
C10" H10" . 0.9601 ?
C11" C16" . 1.3886 ?
C11" C12" . 1.3955 ?
C12" N13" . 1.3367 ?
C12" H12" . 0.9600 ?
N13" C14" . 1.3303 ?
C14" C15" . 1.3909 ?
C14" H14" . 0.9600 ?
C15" C16" . 1.3697 ?
C15" H15" . 0.9600 ?
C16" H16" . 0.9599 ?
Cd1 O1W . 2.285(8) y
Cd1 N12 . 2.331(7) y
Cd1 O22 3_745 2.352(6) y
Cd1 O21 4_455 2.336(8) y
Cd1 N11 . 2.370(8) y
Cd1 O11 4_455 2.557(7) y
Cd1 O12 3_745 2.574(7) y
O11 C71 . 1.225(11) ?
O12 C72 . 1.279(11) ?
N11 C21 . 1.317(13) ?
N11 C61 . 1.379(13) ?
C21 C31 . 1.371(13) ?
C21 H21 . 0.9300 ?
C31 C41 . 1.338(13) ?
C31 H31 . 0.9300 ?
C41 C51 . 1.438(15) ?
C41 C71 . 1.492(13) ?
C51 C61 . 1.376(14) ?
C51 H51 . 0.9300 ?
C61 H61 . 0.9300 ?
C71 O21 . 1.300(13) ?
O22 C72 . 1.229(11) ?
N12 C62 . 1.327(11) ?
N12 C22 . 1.392(12) ?
C22 C32 . 1.359(12) ?
C22 H22 . 0.9300 ?
C32 C42 . 1.357(12) ?
C32 H32 . 0.9300 ?
C42 C52 . 1.411(12) ?
C42 C72 . 1.509(13) ?
C52 C62 . 1.401(12) ?
C52 H52 . 0.9300 ?
C62 H62 . 0.9300 ?
O1W H1WA . 0.85(5) ?
O1W H1WB . 0.84(2) ?
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
O1W H1WA O12 8_755 0.85(5) 1.98(6) 2.739(12) 148(11)
O1W H1WB N4'' 8_765 0.84(2) 2.11(4) 2.751(17) 132.7(18)
O1W H1WB N8' 8_755 0.84(2) 1.85(4) 2.66(3) 161(5)
O1W H1WB N9'' . 0.84(2) 1.93(4) 2.741(17) 161(4)
O1W H1WB N13' . 0.84(2) 2.27(4) 2.968(18) 139.9(19)
C22 H22 O11 4_455 0.93 2.58 3.258(11) 130.0
C32 H32 O21 5_765 0.93 2.49 3.400(13) 166.3
C52 H52 O11 7_566 0.93 2.55 3.356(11) 144.9
C62 H62 O12 3_745 0.93 2.41 3.087(11) 129.4
