#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020095.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_2020095
loop_
_publ_author_name
'Liu, Fang'
'Zhang, Jing-Jing'
'Lei, Ming-Yuan'
'Zhang, Qing-Fu'
_publ_section_title
;
 A two-dimensional cadmium(II) coordination polymer based on
 5-(pyridin-4-yl)isophthalic acid:
 poly[[tetraaquabis[μ₃-5-(pyridin-4-yl)isophthalato]dicadmium(II)]
 pentahydrate]
;
_journal_coeditor_code           OV3061
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              834
_journal_page_last               838
_journal_paper_doi               10.1107/S2053229615015612
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C13 H7 N O4)2 (H2 O)4] , 5H2 O'
_chemical_formula_moiety         'C26 H22 Cd2 N2 O12, 5(H2 O)'
_chemical_formula_sum            'C26 H32 Cd2 N2 O17'
_chemical_formula_weight         869.34
_chemical_name_systematic
;
Poly[[tetraaquabis[μ₃-5-(pyridin-4-yl)isophthalato]dicadmium(II)]
pentahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.05
_cell_angle_beta                 97.18
_cell_angle_gamma                108.05
_cell_formula_units_Z            2
_cell_length_a                   11.144
_cell_length_b                   11.599
_cell_length_c                   13.529
_cell_measurement_reflns_used    1092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5016
_cell_measurement_theta_min      2.6365
_cell_volume                     1574.489
_computing_cell_refinement
;
SMART (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9462
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.906
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0743
_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)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                2771
_reflns_number_total             5540
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3061sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1574.4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
Cd Cd1 0.17676(9) 0.74890(8) 0.57963(7) 0.0381(3) Uani d . 1 1
Cd Cd2 -0.32999(9) 0.40072(8) 1.07387(7) 0.0377(3) Uani d . 1 1
O O1 0.0531(9) 0.6701(8) 0.6975(7) 0.046(2) Uani d . 1 1
O O2 0.0628(9) 0.8611(8) 0.6910(7) 0.049(3) Uani d . 1 1
O O3 -0.2154(9) 0.4730(8) 0.9333(7) 0.047(2) Uani d . 1 1
O O4 -0.2811(9) 0.5978(8) 1.0465(7) 0.046(2) Uani d . 1 1
O O5 0.2172(9) 0.5631(7) 0.5468(7) 0.046(2) Uani d . 1 1
O O6 0.3052(9) 0.6722(8) 0.4458(7) 0.049(3) Uani d . 1 1
O O7 0.5395(9) 0.4799(8) 0.1864(7) 0.047(2) Uani d U 1 1
O O8 0.5500(8) 0.2921(8) 0.1834(7) 0.044(2) Uani d . 1 1
O O9 0.3618(9) 0.8525(8) 0.7080(7) 0.056(3) Uani d . 1 1
H H9A 0.3949 0.8154 0.7447 0.084 Uiso d R 1 1
H H9B 0.4066 0.9313 0.7291 0.084 Uiso d R 1 1
O O10 -0.0155(8) 0.6610(9) 0.4538(7) 0.057(3) Uani d . 1 1
H H10A -0.0694 0.5985 0.4692 0.085 Uiso d R 1 1
H H10B 0.0004 0.6319 0.3928 0.085 Uiso d R 1 1
O O11 -0.1434(9) 0.4759(8) 1.1984(8) 0.067(3) Uani d . 1 1
H H11A -0.1155 0.4317 1.2306 0.100 Uiso d R 1 1
H H11B -0.0907 0.5521 1.2210 0.100 Uiso d R 1 1
O O12 -0.5138(9) 0.3169(10) 0.9411(9) 0.085(4) Uani d . 1 1
H H12A -0.5816 0.3360 0.9369 0.127 Uiso d R 1 1
H H12B -0.5233 0.2482 0.8951 0.127 Uiso d R 1 1
O O13 0.1128(12) 0.1285(11) 0.7709(9) 0.098(4) Uani d . 1 1
H H13A 0.0982 0.0486 0.7471 0.147 Uiso d R 1 1
H H13B 0.1656 0.1673 0.7394 0.147 Uiso d R 1 1
O O14 0.4910(12) 0.1130(11) 0.7637(10) 0.107(5) Uani d . 1 1
H H14A 0.4481 0.1575 0.7478 0.161 Uiso d R 1 1
H H14B 0.5617 0.1638 0.7580 0.161 Uiso d R 1 1
O O15 0.9758(10) 0.2805(9) 0.7308(8) 0.077(3) Uani d . 1 1
H H15A 0.8992 0.2671 0.7401 0.115 Uiso d R 1 1
H H15B 0.9917 0.2120 0.7202 0.115 Uiso d R 1 1
O O16 0.7259(10) 0.2846(9) 0.7441(7) 0.078(3) Uani d . 1 1
H H16A 0.7188 0.3081 0.6896 0.117 Uiso d R 1 1
H H16B 0.7443 0.3488 0.7973 0.117 Uiso d R 1 1
O O17 0.3456(18) 0.2668(15) 0.7100(13) 0.183(8) Uani d . 1 1
H H17A 0.3812 0.3459 0.7426 0.275 Uiso d R 1 1
H H17B 0.3290 0.2250 0.6458 0.275 Uiso d R 1 1
N N1 -0.2719(10) 1.2253(9) 1.0137(8) 0.033(3) Uani d . 1 1
N N2 0.2287(10) -0.0752(9) 0.5166(9) 0.043(3) Uani d . 1 1
C C1 0.0253(12) 0.7690(12) 0.7248(10) 0.039(3) Uani d . 1 1
C C2 -0.2270(12) 0.5778(11) 0.9699(10) 0.034(3) Uani d . 1 1
C C3 -0.0615(12) 0.7739(11) 0.8045(9) 0.033(3) Uani d . 1 1
C C4 -0.1051(12) 0.6743(11) 0.8458(9) 0.033(3) Uani d . 1 1
H H4 -0.0849 0.5998 0.8228 0.039 Uiso calc R 1 1
C C5 -0.1796(12) 0.6840(11) 0.9222(9) 0.034(3) Uani d . 1 1
C C6 -0.2094(12) 0.7935(11) 0.9524(9) 0.033(3) Uani d . 1 1
H H6 -0.2603 0.7999 1.0034 0.039 Uiso calc R 1 1
C C7 -0.1682(12) 0.8933(11) 0.9113(9) 0.031(3) Uani d . 1 1
C C8 -0.0940(12) 0.8819(12) 0.8363(10) 0.040(3) Uani d . 1 1
H H8 -0.0650 0.9489 0.8063 0.047 Uiso calc R 1 1
C C9 -0.2044(12) 1.0078(11) 0.9459(9) 0.030(3) Uani d . 1 1
C C10 -0.3061(13) 1.0063(12) 0.9941(11) 0.056(4) Uani d . 1 1
H H10 -0.3561 0.9296 1.0051 0.068 Uiso calc R 1 1
C C11 -0.3371(15) 1.1131(13) 1.0266(13) 0.066(5) Uani d . 1 1
H H11 -0.4081 1.1074 1.0597 0.080 Uiso calc R 1 1
C C12 -0.1766(14) 1.2281(12) 0.9665(10) 0.049(4) Uani d . 1 1
H H12 -0.1296 1.3060 0.9557 0.059 Uiso calc R 1 1
C C13 -0.1388(14) 1.1224(12) 0.9305(10) 0.051(4) Uani d . 1 1
H H13 -0.0689 1.1301 0.8959 0.061 Uiso calc R 1 1
C C14 0.2831(13) 0.5727(12) 0.4747(10) 0.038(3) Uani d . 1 1
C C15 0.5116(13) 0.3819(12) 0.2204(11) 0.042(4) Uani d . 1 1
C C16 0.3298(13) 0.4717(11) 0.4272(9) 0.035(3) Uani d . 1 1
C C17 0.3960(11) 0.4774(11) 0.3487(9) 0.035(3) Uani d . 1 1
H H17 0.4144 0.5501 0.3247 0.042 Uiso calc R 1 1
C C18 0.4370(11) 0.3788(10) 0.3033(9) 0.027(3) Uani d . 1 1
C C19 0.3977(12) 0.2687(11) 0.3327(10) 0.036(3) Uani d . 1 1
H H19 0.4190 0.1985 0.2979 0.043 Uiso calc R 1 1
C C20 0.3293(11) 0.2563(11) 0.4098(9) 0.033(3) Uani d . 1 1
C C21 0.2926(12) 0.3577(11) 0.4571(10) 0.036(3) Uani d . 1 1
H H21 0.2431 0.3508 0.5090 0.043 Uiso calc R 1 1
C C22 0.2928(13) 0.1409(12) 0.4465(10) 0.040(3) Uani d . 1 1
C C23 0.3606(15) 0.0591(13) 0.4320(12) 0.059(4) Uani d . 1 1
H H23 0.4313 0.0756 0.3983 0.071 Uiso calc R 1 1
C C24 0.3253(14) -0.0477(12) 0.4666(12) 0.057(4) Uani d . 1 1
H H24 0.3721 -0.1038 0.4542 0.068 Uiso calc R 1 1
C C25 0.1603(16) -0.0001(14) 0.5272(14) 0.074(5) Uani d . 1 1
H H25 0.0885 -0.0202 0.5592 0.089 Uiso calc R 1 1
C C26 0.1894(16) 0.1071(14) 0.4933(14) 0.076(6) Uani d . 1 1
H H26 0.1371 0.1582 0.5025 0.092 Uiso calc R 1 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O1 Cd1 O2 . . 53.8(3) y
O5 Cd1 O1 . . 85.7(3) y
O9 Cd1 O10 . . 174.7(3) y
N2 Cd1 O2 1_565 . 85.2(3) y
O5 Cd1 N2 . 1_565 135.3(3) y
O5 Cd1 O9 . . 91.8(3) ?
O5 Cd1 O10 . . 93.5(3) ?
O9 Cd1 N2 . 1_565 88.6(4) ?
O10 Cd1 N2 . 1_565 87.9(4) ?
O9 Cd1 O1 . . 92.7(3) ?
O10 Cd1 O1 . . 87.2(3) ?
N2 Cd1 O1 1_565 . 139.0(3) ?
O5 Cd1 O2 . . 139.5(3) ?
O9 Cd1 O2 . . 89.0(3) ?
O10 Cd1 O2 . . 86.7(3) ?
O5 Cd1 O6 . . 53.0(3) ?
O9 Cd1 O6 . . 91.6(3) ?
O10 Cd1 O6 . . 92.0(3) ?
N2 Cd1 O6 1_565 . 82.4(3) ?
O1 Cd1 O6 . . 138.5(3) ?
O2 Cd1 O6 . . 167.5(3) ?
O5 Cd1 C1 . . 112.8(4) ?
O9 Cd1 C1 . . 91.1(4) ?
O10 Cd1 C1 . . 86.4(4) ?
N2 Cd1 C1 1_565 . 111.8(4) ?
O1 Cd1 C1 . . 27.2(3) ?
O2 Cd1 C1 . . 26.7(3) ?
O6 Cd1 C1 . . 165.6(3) ?
O4 Cd2 O3 . . 53.1(3) y
O4 Cd2 O7 . 1_456 83.1(3) y
O8 Cd2 O7 1_456 1_456 53.8(3) y
O11 Cd2 O12 . . 176.5(3) y
N1 Cd2 O3 1_545 . 82.1(3) y
N1 Cd2 O8 1_545 1_456 88.7(3) y
O11 Cd2 O4 . . 89.9(3) ?
O11 Cd2 N1 . 1_545 85.5(3) ?
O4 Cd2 N1 . 1_545 134.5(4) ?
O4 Cd2 O12 . . 91.3(4) ?
N1 Cd2 O12 1_545 . 91.3(3) ?
O11 Cd2 O8 . 1_456 91.2(3) ?
O4 Cd2 O8 . 1_456 136.7(3) ?
O12 Cd2 O8 . 1_456 90.2(4) ?
O11 Cd2 O7 . 1_456 96.6(3) ?
N1 Cd2 O7 1_545 1_456 142.4(4) ?
O12 Cd2 O7 . 1_456 86.8(3) ?
O11 Cd2 O3 . . 94.1(3) ?
O12 Cd2 O3 . . 84.1(4) ?
O8 Cd2 O3 1_456 . 169.1(3) ?
O7 Cd2 O3 1_456 . 134.7(3) ?
C1 O1 Cd1 . . 92.5(8) ?
C1 O2 Cd1 . . 89.6(8) ?
C2 O3 Cd2 . . 86.7(8) ?
C2 O4 Cd2 . . 98.8(7) ?
C14 O5 Cd1 . . 101.6(8) ?
C14 O6 Cd1 . . 87.6(8) ?
C15 O7 Cd2 . 1_654 92.6(7) ?
C15 O8 Cd2 . 1_654 93.9(8) ?
Cd1 O9 H9A . . 123.3 ?
Cd1 O9 H9B . . 128.0 ?
H9A O9 H9B . . 108.6 ?
Cd1 O10 H10A . . 109.5 ?
Cd1 O10 H10B . . 109.3 ?
H10A O10 H10B . . 109.3 ?
Cd2 O11 H11A . . 125.2 ?
Cd2 O11 H11B . . 126.4 ?
H11A O11 H11B . . 108.4 ?
Cd2 O12 H12A . . 129.3 ?
Cd2 O12 H12B . . 117.0 ?
H12A O12 H12B . . 112.5 ?
H13A O13 H13B . . 108.3 ?
H14A O14 H14B . . 93.0 ?
H15A O15 H15B . . 110.0 ?
H16A O16 H16B . . 108.7 ?
H17A O17 H17B . . 132.6 ?
C12 N1 C11 . . 116.3(10) ?
C12 N1 Cd2 . 1_565 123.3(9) ?
C11 N1 Cd2 . 1_565 120.4(9) ?
C25 N2 C24 . . 117.1(12) ?
C25 N2 Cd1 . 1_545 120.4(10) ?
C24 N2 Cd1 . 1_545 122.5(8) ?
O2 C1 O1 . . 124.0(12) ?
O2 C1 C3 . . 118.5(11) ?
O1 C1 C3 . . 117.4(11) ?
O2 C1 Cd1 . . 63.8(7) ?
O1 C1 Cd1 . . 60.3(6) ?
C3 C1 Cd1 . . 177.5(9) ?
O3 C2 O4 . . 121.5(12) ?
O3 C2 C5 . . 120.5(12) ?
O4 C2 C5 . . 118.0(10) ?
C4 C3 C8 . . 120.2(11) ?
C4 C3 C1 . . 121.0(10) ?
C8 C3 C1 . . 118.8(11) ?
C3 C4 C5 . . 119.7(10) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 118.5(12) ?
C6 C5 C2 . . 120.6(11) ?
C4 C5 C2 . . 121.0(10) ?
C7 C6 C5 . . 122.8(12) ?
C7 C6 H6 . . 118.6 ?
C5 C6 H6 . . 118.6 ?
C6 C7 C8 . . 117.7(11) ?
C6 C7 C9 . . 120.4(11) ?
C8 C7 C9 . . 121.9(12) ?
C3 C8 C7 . . 121.2(12) ?
C3 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 C13 . . 115.4(11) ?
C10 C9 C7 . . 122.3(12) ?
C13 C9 C7 . . 122.3(12) ?
C11 C10 C9 . . 121.5(13) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
N1 C11 C10 . . 123.1(13) ?
N1 C11 H11 . . 118.4 ?
C10 C11 H11 . . 118.4 ?
N1 C12 C13 . . 124.1(13) ?
N1 C12 H12 . . 118.0 ?
C13 C12 H12 . . 118.0 ?
C9 C13 C12 . . 119.5(14) ?
C9 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
O6 C14 O5 . . 117.9(11) ?
O6 C14 C16 . . 120.8(12) ?
O5 C14 C16 . . 121.3(12) ?
O8 C15 O7 . . 119.5(12) ?
O8 C15 C18 . . 121.5(11) ?
O7 C15 C18 . . 118.9(11) ?
C17 C16 C21 . . 119.0(11) ?
C17 C16 C14 . . 122.6(12) ?
C21 C16 C14 . . 118.0(12) ?
C16 C17 C18 . . 121.5(12) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C19 C18 C17 . . 117.9(11) ?
C19 C18 C15 . . 118.4(10) ?
C17 C18 C15 . . 123.5(11) ?
C20 C19 C18 . . 123.1(11) ?
C20 C19 H19 . . 118.4 ?
C18 C19 H19 . . 118.4 ?
C19 C20 C21 . . 118.2(12) ?
C19 C20 C22 . . 123.7(11) ?
C21 C20 C22 . . 118.1(12) ?
C20 C21 C16 . . 120.0(12) ?
C20 C21 H21 . . 120.0 ?
C16 C21 H21 . . 120.0 ?
C23 C22 C26 . . 115.9(13) ?
C23 C22 C20 . . 120.7(13) ?
C26 C22 C20 . . 123.4(11) ?
C22 C23 C24 . . 119.9(14) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
N2 C24 C23 . . 123.2(13) ?
N2 C24 H24 . . 118.4 ?
C23 C24 H24 . . 118.4 ?
N2 C25 C26 . . 122.5(15) ?
N2 C25 H25 . . 118.8 ?
C26 C25 H25 . . 118.8 ?
C22 C26 C25 . . 121.2(14) ?
C22 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
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
Cd1 O1 . 2.399(9) y
Cd1 O2 . 2.475(8) y
Cd1 O5 . 2.287(7) y
Cd1 O9 . 2.295(9) y
Cd1 O10 . 2.328(9) y
Cd1 N2 1_565 2.336(10) y
Cd2 O3 . 2.583(9) y
Cd2 O4 . 2.312(9) y
Cd2 O7 1_456 2.446(9) y
Cd2 O8 1_456 2.435(9) y
Cd2 O11 . 2.282(9) y
Cd2 O12 . 2.316(10) y
Cd2 N1 1_545 2.317(8) y
Cd1 C1 . 2.759(12) ?
O1 C1 . 1.262(14) ?
O2 C1 . 1.238(15) ?
O3 C2 . 1.250(13) ?
O4 C2 . 1.271(14) ?
O5 C14 . 1.297(15) ?
O6 C14 . 1.270(15) ?
O7 C15 . 1.292(15) ?
O7 Cd2 1_654 2.446(9) ?
O8 C15 . 1.263(13) ?
O8 Cd2 1_654 2.435(8) ?
O9 H9A . 0.8502 ?
O9 H9B . 0.8498 ?
O10 H10A . 0.8740 ?
O10 H10B . 0.8740 ?
O11 H11A . 0.8499 ?
O11 H11B . 0.8500 ?
O12 H12A . 0.8498 ?
O12 H12B . 0.8503 ?
O13 H13A . 0.8584 ?
O13 H13B . 0.8500 ?
O14 H14A . 0.8500 ?
O14 H14B . 0.8500 ?
O15 H15A . 0.8499 ?
O15 H15B . 0.8500 ?
O16 H16A . 0.8498 ?
O16 H16B . 0.8501 ?
O17 H17A . 0.8532 ?
O17 H17B . 0.8499 ?
N1 C12 . 1.301(16) ?
N1 C11 . 1.345(17) ?
N1 Cd2 1_565 2.317(8) ?
N2 C25 . 1.319(16) ?
N2 C24 . 1.339(16) ?
N2 Cd1 1_545 2.336(10) ?
C1 C3 . 1.537(16) ?
C2 C5 . 1.511(17) ?
C3 C4 . 1.385(16) ?
C3 C8 . 1.394(15) ?
C4 C5 . 1.410(16) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.391(15) ?
C6 C7 . 1.380(17) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.395(16) ?
C7 C9 . 1.491(15) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.374(16) ?
C9 C13 . 1.384(18) ?
C10 C11 . 1.373(16) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.414(16) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C16 . 1.468(16) ?
C15 C18 . 1.478(16) ?
C16 C17 . 1.369(16) ?
C16 C21 . 1.431(17) ?
C17 C18 . 1.396(14) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(17) ?
C19 C20 . 1.376(16) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.399(15) ?
C20 C22 . 1.497(17) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.379(17) ?
C22 C26 . 1.381(19) ?
C23 C24 . 1.391(18) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.39(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
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
O9 H9A O8 2_666 0.85 1.95 2.792(13) 171.6
O9 H9B O14 1_565 0.85 1.93 2.775(15) 172.3
O10 H10A O5 2_566 0.87 2.02 2.859(13) 160.9
O10 H10B O15 2_666 0.87 2.16 2.793(14) 128.9
O11 H11A O1 2_567 0.85 1.93 2.779(12) 179.4
O11 H11B O15 2_667 0.85 1.86 2.713(13) 179.4
O12 H12A O4 2_467 0.85 1.93 2.766(12) 168.9
O12 H12B O14 1_455 0.85 2.13 2.951(14) 163.6
O13 H13A O2 1_545 0.86 2.01 2.872(14) 179.6
O13 H13B O17 . 0.85 2.12 2.93(2) 158.5
O14 H14A O17 . 0.85 2.06 2.91(2) 179.5
O14 H14B O16 . 0.85 1.99 2.843(16) 179.1
O15 H15A O16 . 0.85 2.01 2.827(15) 161.1
O15 H15B O13 1_655 0.85 2.03 2.768(16) 144.4
O16 H16A O6 2_666 0.85 1.90 2.735(13) 169.2
O16 H16B O3 1_655 0.85 1.94 2.781(12) 169.4
O17 H17A O7 2_666 0.85 1.88 2.731(17) 179.5
