#------------------------------------------------------------------------------
#$Date: 2016-07-13 04:43:57 +0300 (Wed, 13 Jul 2016) $
#$Revision: 184426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/36/1543659.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_1543659
loop_
_publ_author_name
'Qi, Xiao-Jin'
'Yuan, Bing-Nian'
'Zhang, Kang-Long'
_publ_section_title
;
 Poly[bis[μ-4-(4-carboxyphenoxy)benzoato](μ-4,4'-oxydibenzoato)bis[μ-3-(pyridin-4-yl)-5-(pyridin-3-yl)-1H-1,2,4-triazole]dicadmium(II)]
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161092
_journal_paper_doi               10.1107/S2414314616010920
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cd2 (C14 H8 O5) (C14 H9 O5)2 (C12 H9 N5)2]'
_chemical_formula_moiety         'C66 H44 Cd2 N10 O15'
_chemical_formula_sum            'C66 H44 Cd2 N10 O15'
_chemical_formula_weight         1441.91
_chemical_name_systematic
Poly[bis[μ-4-(4-carboxyphenoxy)benzoato](μ-4,4'-oxydibenzoato)bis[μ-3-(pyridin-4-yl)-5-(pyridin-3-yl)-1H-1,2,4-triazole]dicadmium(II)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.428(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.471(3)
_cell_length_b                   7.4230(6)
_cell_length_c                   31.425(3)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.312
_cell_measurement_theta_min      2.382
_cell_volume                     6079.5(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14594
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0467
_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)+(0.0453P)²+0.9862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3773
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu4008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6079.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1543659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.289097(11) 0.46259(5) 0.030672(11) 0.02920(13) Uani d . 1 1
N N1 0.07438(13) 0.7187(5) -0.01858(12) 0.0294(9) Uani d . 1 1
H H1 0.0956 0.7252 -0.0336 0.035 Uiso calc R 1 1
N N2 0.02470(13) 0.7750(5) -0.03350(12) 0.0297(9) Uani d . 1 1
N N3 0.04482(12) 0.6626(5) 0.03668(11) 0.0267(9) Uani d . 1 1
N N4 0.22153(13) 0.4928(5) 0.05906(12) 0.0293(10) Uani d . 1 1
N N5 0.36097(13) 0.3577(6) 0.01178(12) 0.0329(10) Uani d . 1 1
O O1 0.28217(12) 0.1455(5) 0.04089(10) 0.0358(8) Uani d . 1 1
O O2 0.23531(11) -0.0955(5) 0.03804(10) 0.0361(8) Uani d . 1 1
O O3 0.42338(18) 0.7322(6) 0.35543(14) 0.0800(14) Uani d . 1 1
O O4 0.47900(14) 0.5180(5) 0.38766(13) 0.0539(10) Uani d . 1 1
H H4 0.4907 0.5968 0.4064 0.081 Uiso calc R 1 1
O O5 0.32055(18) 0.0274(6) 0.24857(12) 0.0777(15) Uani d . 1 1
O O6 0.35603(11) 0.7166(5) 0.06091(10) 0.0342(8) Uani d . 1 1
O O7 0.33973(12) 0.5070(5) 0.10412(10) 0.0381(9) Uani d . 1 1
O O8 0.5000 0.9873(7) 0.2500 0.090(2) Uani d S 1 2
C C1 0.00927(15) 0.7377(6) 0.00170(15) 0.0281(11) Uani d . 1 1
C C2 0.08526(15) 0.6516(6) 0.02293(14) 0.0251(10) Uani d . 1 1
C C3 0.17640(15) 0.5611(6) 0.03435(14) 0.0300(11) Uani d . 1 1
H H3 0.1727 0.5992 0.0053 0.036 Uiso calc R 1 1
C C4 0.13503(15) 0.5775(6) 0.05022(14) 0.0271(11) Uani d . 1 1
C C5 0.14072(18) 0.5158(7) 0.09313(15) 0.0409(14) Uani d . 1 1
H H5 0.1134 0.5217 0.1046 0.049 Uiso calc R 1 1
C C6 0.18669(18) 0.4467(8) 0.11829(16) 0.0470(15) Uani d . 1 1
H H6 0.1912 0.4054 0.1472 0.056 Uiso calc R 1 1
C C7 0.22616(18) 0.4386(7) 0.10063(16) 0.0382(13) Uani d . 1 1
H H7 0.2576 0.3933 0.1184 0.046 Uiso calc R 1 1
C C8 0.37231(16) 0.3992(7) -0.02542(15) 0.0333(12) Uani d . 1 1
H H8 0.3474 0.4559 -0.0488 0.040 Uiso calc R 1 1
C C9 0.41953(16) 0.3614(7) -0.03072(15) 0.0359(12) Uani d . 1 1
H H9 0.4259 0.3930 -0.0571 0.043 Uiso calc R 1 1
C C10 0.45670(16) 0.2770(6) 0.00319(14) 0.0274(11) Uani d . 1 1
C C11 0.44514(17) 0.2305(7) 0.04141(16) 0.0358(12) Uani d . 1 1
H H11 0.4692 0.1722 0.0650 0.043 Uiso calc R 1 1
C C12 0.39741(18) 0.2718(7) 0.04391(17) 0.0400(13) Uani d . 1 1
H H12 0.3899 0.2378 0.0696 0.048 Uiso calc R 1 1
C C13 0.26637(16) 0.0196(7) 0.06003(15) 0.0281(11) Uani d . 1 1
C C14 0.28350(16) 0.0110(6) 0.11004(14) 0.0293(11) Uani d . 1 1
C C15 0.32486(16) 0.1127(7) 0.13509(14) 0.0302(11) Uani d . 1 1
H H15 0.3438 0.1778 0.1206 0.036 Uiso calc R 1 1
C C16 0.33845(17) 0.1191(7) 0.18129(15) 0.0364(12) Uani d . 1 1
H H16 0.3668 0.1859 0.1978 0.044 Uiso calc R 1 1
C C17 0.3099(2) 0.0266(8) 0.20264(16) 0.0498(15) Uani d . 1 1
C C18 0.2697(2) -0.0800(9) 0.17870(17) 0.0587(17) Uani d . 1 1
H H18 0.2514 -0.1467 0.1936 0.070 Uiso calc R 1 1
C C19 0.25647(19) -0.0883(8) 0.13231(16) 0.0464(14) Uani d . 1 1
H H19 0.2293 -0.1608 0.1161 0.056 Uiso calc R 1 1
C C20 0.4371(2) 0.5775(9) 0.35748(18) 0.0476(15) Uani d . 1 1
C C21 0.40777(19) 0.4321(8) 0.32755(15) 0.0398(13) Uani d . 1 1
C C22 0.3641(2) 0.4764(9) 0.29242(19) 0.0603(17) Uani d . 1 1
H H22 0.3544 0.5964 0.2870 0.072 Uiso calc R 1 1
C C23 0.3352(2) 0.3426(11) 0.2656(2) 0.0687(19) Uani d . 1 1
H H23 0.3056 0.3721 0.2424 0.082 Uiso calc R 1 1
C C24 0.3501(2) 0.1671(9) 0.27310(17) 0.0544(17) Uani d . 1 1
C C25 0.3937(2) 0.1211(9) 0.30754(18) 0.0581(16) Uani d . 1 1
H H25 0.4041 0.0016 0.3126 0.070 Uiso calc R 1 1
C C26 0.4211(2) 0.2561(8) 0.33417(17) 0.0524(15) Uani d . 1 1
H H26 0.4502 0.2258 0.3578 0.063 Uiso calc R 1 1
C C27 0.36363(15) 0.6449(7) 0.09910(15) 0.0288(11) Uani d . 1 1
C C28 0.40157(17) 0.7291(7) 0.13951(15) 0.0318(11) Uani d . 1 1
C C29 0.42965(17) 0.8779(8) 0.13527(17) 0.0414(13) Uani d . 1 1
H H29 0.4256 0.9248 0.1069 0.050 Uiso calc R 1 1
C C30 0.46327(19) 0.9576(8) 0.17205(18) 0.0502(14) Uani d . 1 1
H H30 0.4826 1.0563 0.1688 0.060 Uiso calc R 1 1
C C31 0.4681(2) 0.8909(9) 0.21363(18) 0.0572(17) Uani d . 1 1
C C32 0.4408(3) 0.7453(9) 0.21871(19) 0.078(2) Uani d . 1 1
H H32 0.4447 0.7002 0.2472 0.094 Uiso calc R 1 1
C C33 0.4070(2) 0.6642(8) 0.18155(18) 0.0624(18) Uani d . 1 1
H H33 0.3879 0.5652 0.1851 0.075 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'
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
O2 Cd1 N4 7 . 107.04(12)
O2 Cd1 O7 7 . 142.22(12)
N4 Cd1 O7 . . 84.49(12)
O2 Cd1 N5 7 . 85.60(12)
N4 Cd1 N5 . . 164.75(14)
O7 Cd1 N5 . . 90.63(12)
O2 Cd1 O1 7 . 122.85(11)
N4 Cd1 O1 . . 86.32(12)
O7 Cd1 O1 . . 93.13(11)
N5 Cd1 O1 . . 79.51(12)
O2 Cd1 O6 7 . 89.69(11)
N4 Cd1 O6 . . 110.55(11)
O7 Cd1 O6 . . 52.96(10)
N5 Cd1 O6 . . 77.29(12)
O1 Cd1 O6 . . 138.01(10)
O2 Cd1 O1 7 7 52.89(11)
N4 Cd1 O1 . 7 83.49(11)
O7 Cd1 O1 . 7 163.63(11)
N5 Cd1 O1 . 7 98.13(11)
O1 Cd1 O1 . 7 75.05(11)
O6 Cd1 O1 . 7 142.57(10)
C2 N1 N2 . . 109.9(3)
C2 N1 H1 . . 125.0
N2 N1 H1 . . 125.0
C1 N2 N1 . . 101.4(3)
C2 N3 C1 . . 103.2(3)
C7 N4 C3 . . 117.8(4)
C7 N4 Cd1 . . 120.6(3)
C3 N4 Cd1 . . 121.5(3)
C12 N5 C8 . . 116.4(4)
C12 N5 Cd1 . . 116.9(3)
C8 N5 Cd1 . . 125.9(3)
C13 O1 Cd1 . . 148.0(3)
C13 O1 Cd1 . 7 84.6(3)
Cd1 O1 Cd1 . 7 104.95(11)
C13 O2 Cd1 . 7 100.0(3)
C20 O4 H4 . . 109.5
C17 O5 C24 . . 118.5(4)
C27 O6 Cd1 . . 85.8(3)
C27 O7 Cd1 . . 99.5(3)
C31 O8 C31 . 2_655 118.4(6)
N2 C1 N3 . . 115.3(4)
N2 C1 C10 . 3_455 123.5(4)
N3 C1 C10 . 3_455 121.2(4)
N3 C2 N1 . . 110.2(4)
N3 C2 C4 . . 123.9(4)
N1 C2 C4 . . 125.9(4)
N4 C3 C4 . . 122.7(4)
N4 C3 H3 . . 118.6
C4 C3 H3 . . 118.6
C3 C4 C5 . . 118.0(4)
C3 C4 C2 . . 122.7(4)
C5 C4 C2 . . 119.3(4)
C6 C5 C4 . . 119.2(4)
C6 C5 H5 . . 120.4
C4 C5 H5 . . 120.4
C5 C6 C7 . . 119.4(4)
C5 C6 H6 . . 120.3
C7 C6 H6 . . 120.3
N4 C7 C6 . . 122.8(4)
N4 C7 H7 . . 118.6
C6 C7 H7 . . 118.6
N5 C8 C9 . . 122.9(4)
N5 C8 H8 . . 118.5
C9 C8 H8 . . 118.5
C10 C9 C8 . . 119.6(4)
C10 C9 H9 . . 120.2
C8 C9 H9 . . 120.2
C9 C10 C11 . . 118.1(4)
C9 C10 C1 . 3_545 123.8(4)
C11 C10 C1 . 3_545 118.1(4)
C12 C11 C10 . . 118.7(5)
C12 C11 H11 . . 120.6
C10 C11 H11 . . 120.6
N5 C12 C11 . . 124.3(4)
N5 C12 H12 . . 117.8
C11 C12 H12 . . 117.8
O2 C13 O1 . . 121.4(4)
O2 C13 C14 . . 119.1(4)
O1 C13 C14 . . 119.5(4)
C19 C14 C15 . . 118.6(4)
C19 C14 C13 . . 121.0(4)
C15 C14 C13 . . 120.3(4)
C16 C15 C14 . . 121.2(4)
C16 C15 H15 . . 119.4
C14 C15 H15 . . 119.4
C17 C16 C15 . . 119.5(4)
C17 C16 H16 . . 120.3
C15 C16 H16 . . 120.3
C16 C17 C18 . . 120.4(5)
C16 C17 O5 . . 123.1(5)
C18 C17 O5 . . 116.4(5)
C17 C18 C19 . . 120.0(5)
C17 C18 H18 . . 120.0
C19 C18 H18 . . 120.0
C14 C19 C18 . . 120.2(5)
C14 C19 H19 . . 119.9
C18 C19 H19 . . 119.9
O3 C20 O4 . . 123.1(5)
O3 C20 C21 . . 124.0(6)
O4 C20 C21 . . 112.8(5)
C26 C21 C22 . . 118.3(5)
C26 C21 C20 . . 122.4(5)
C22 C21 C20 . . 119.3(6)
C23 C22 C21 . . 120.1(6)
C23 C22 H22 . . 120.0
C21 C22 H22 . . 120.0
C24 C23 C22 . . 119.8(6)
C24 C23 H23 . . 120.1
C22 C23 H23 . . 120.1
C23 C24 C25 . . 120.8(6)
C23 C24 O5 . . 121.7(6)
C25 C24 O5 . . 117.4(6)
C26 C25 C24 . . 118.2(6)
C26 C25 H25 . . 120.9
C24 C25 H25 . . 120.9
C21 C26 C25 . . 122.8(5)
C21 C26 H26 . . 118.6
C25 C26 H26 . . 118.6
O7 C27 O6 . . 121.7(4)
O7 C27 C28 . . 119.0(4)
O6 C27 C28 . . 119.2(5)
C33 C28 C29 . . 118.8(5)
C33 C28 C27 . . 120.3(5)
C29 C28 C27 . . 120.8(4)
C30 C29 C28 . . 121.0(5)
C30 C29 H29 . . 119.5
C28 C29 H29 . . 119.5
C31 C30 C29 . . 119.3(5)
C31 C30 H30 . . 120.4
C29 C30 H30 . . 120.4
C32 C31 C30 . . 120.8(5)
C32 C31 O8 . . 122.7(5)
C30 C31 O8 . . 116.4(6)
C31 C32 C33 . . 119.9(5)
C31 C32 H32 . . 120.0
C33 C32 H32 . . 120.0
C28 C33 C32 . . 120.1(6)
C28 C33 H33 . . 119.9
C32 C33 H33 . . 119.9
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 . 2.391(4) y
Cd1 O1 7 2.598(3) y
Cd1 O2 7 2.274(3) y
Cd1 O6 . 2.595(3) y
Cd1 O7 . 2.311(3) y
Cd1 N4 . 2.310(3) y
Cd1 N5 . 2.366(3) y
N1 C2 . 1.339(5) ?
N1 N2 . 1.361(4) ?
N1 H1 . 0.8600 ?
N2 C1 . 1.333(5) ?
N3 C2 . 1.316(5) ?
N3 C1 . 1.339(5) ?
N4 C7 . 1.334(6) ?
N4 C3 . 1.337(5) ?
N5 C12 . 1.338(6) ?
N5 C8 . 1.337(5) ?
O1 C13 . 1.260(5) ?
O1 Cd1 7 2.598(3) ?
O2 C13 . 1.250(5) ?
O2 Cd1 7 2.274(3) ?
O3 C20 . 1.205(7) ?
O4 C20 . 1.315(6) ?
O4 H4 . 0.8200 ?
O5 C17 . 1.379(6) ?
O5 C24 . 1.391(7) ?
O6 C27 . 1.268(5) ?
O7 C27 . 1.253(5) ?
O8 C31 . 1.397(6) ?
O8 C31 2_655 1.397(6) ?
C1 C10 3_455 1.488(5) ?
C2 C4 . 1.472(6) ?
C3 C4 . 1.383(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(6) ?
C5 C6 . 1.361(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.367(6) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.388(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.372(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.380(6) ?
C10 C1 3_545 1.488(5) ?
C11 C12 . 1.373(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.493(6) ?
C14 C19 . 1.383(6) ?
C14 C15 . 1.384(6) ?
C15 C16 . 1.381(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.368(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.373(7) ?
C18 C19 . 1.388(7) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.490(8) ?
C21 C26 . 1.355(7) ?
C21 C22 . 1.388(7) ?
C22 C23 . 1.381(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.364(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.378(8) ?
C25 C26 . 1.369(8) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.501(6) ?
C28 C33 . 1.369(7) ?
C28 C29 . 1.378(7) ?
C29 C30 . 1.365(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.364(8) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.355(8) ?
C32 C33 . 1.379(7) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
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
N1 H1 O6 7_565 0.86 1.85 2.695(5) 169
O4 H4 N2 8_566 0.82 2.06 2.848(5) 162
C3 H3 O6 7_565 0.93 2.40 3.285(5) 158
C25 H25 O3 1_545 0.93 2.37 3.238(8) 154
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_4
_geom_torsion
C2 N1 N2 C1 . . 0.6(5)
O2 Cd1 N4 C7 7 . -175.1(3)
O7 Cd1 N4 C7 . . -31.9(4)
N5 Cd1 N4 C7 . . 39.9(7)
O1 Cd1 N4 C7 . . 61.6(4)
O6 Cd1 N4 C7 . . -78.9(4)
O1 Cd1 N4 C7 7 . 136.9(4)
O2 Cd1 N4 C3 7 . 6.3(4)
O7 Cd1 N4 C3 . . 149.5(4)
N5 Cd1 N4 C3 . . -138.7(5)
O1 Cd1 N4 C3 . . -117.0(4)
O6 Cd1 N4 C3 . . 102.5(3)
O1 Cd1 N4 C3 7 . -41.7(3)
O2 Cd1 N5 C12 7 . 173.7(4)
N4 Cd1 N5 C12 . . -39.6(7)
O7 Cd1 N5 C12 . . 31.4(4)
O1 Cd1 N5 C12 . . -61.7(4)
O6 Cd1 N5 C12 . . 83.1(4)
O1 Cd1 N5 C12 7 . -134.7(4)
O2 Cd1 N5 C8 7 . 4.4(4)
N4 Cd1 N5 C8 . . 151.1(5)
O7 Cd1 N5 C8 . . -137.9(4)
O1 Cd1 N5 C8 . . 129.0(4)
O6 Cd1 N5 C8 . . -86.2(4)
O1 Cd1 N5 C8 7 . 56.0(4)
O2 Cd1 O1 C13 7 . -127.7(5)
N4 Cd1 O1 C13 . . -19.8(5)
O7 Cd1 O1 C13 . . 64.5(5)
N5 Cd1 O1 C13 . . 154.5(5)
O6 Cd1 O1 C13 . . 97.2(5)
O1 Cd1 O1 C13 7 . -104.0(6)
O2 Cd1 O1 Cd1 7 7 -23.70(16)
N4 Cd1 O1 Cd1 . 7 84.24(12)
O7 Cd1 O1 Cd1 . 7 168.50(11)
N5 Cd1 O1 Cd1 . 7 -101.44(13)
O6 Cd1 O1 Cd1 . 7 -158.75(10)
O1 Cd1 O1 Cd1 7 7 0.0
O2 Cd1 O6 C27 7 . 173.6(2)
N4 Cd1 O6 C27 . . 65.5(3)
O7 Cd1 O6 C27 . . -0.2(2)
N5 Cd1 O6 C27 . . -100.8(3)
O1 Cd1 O6 C27 . . -42.8(3)
O1 Cd1 O6 C27 7 . 172.4(2)
O2 Cd1 O7 C27 7 . -9.9(4)
N4 Cd1 O7 C27 . . -120.8(3)
N5 Cd1 O7 C27 . . 73.7(3)
O1 Cd1 O7 C27 . . 153.3(3)
O6 Cd1 O7 C27 . . 0.2(2)
O1 Cd1 O7 C27 7 . -163.7(3)
N1 N2 C1 N3 . . -0.4(5)
N1 N2 C1 C10 . 3_455 178.9(4)
C2 N3 C1 N2 . . 0.0(5)
C2 N3 C1 C10 . 3_455 -179.3(4)
C1 N3 C2 N1 . . 0.4(5)
C1 N3 C2 C4 . . 179.7(4)
N2 N1 C2 N3 . . -0.7(5)
N2 N1 C2 C4 . . 180.0(4)
C7 N4 C3 C4 . . 0.1(7)
Cd1 N4 C3 C4 . . 178.7(3)
N4 C3 C4 C5 . . -1.7(7)
N4 C3 C4 C2 . . -179.6(4)
N3 C2 C4 C3 . . 177.5(4)
N1 C2 C4 C3 . . -3.3(7)
N3 C2 C4 C5 . . -0.4(7)
N1 C2 C4 C5 . . 178.8(5)
C3 C4 C5 C6 . . 1.7(8)
C2 C4 C5 C6 . . 179.8(5)
C4 C5 C6 C7 . . -0.4(8)
C3 N4 C7 C6 . . 1.4(7)
Cd1 N4 C7 C6 . . -177.3(4)
C5 C6 C7 N4 . . -1.3(9)
C12 N5 C8 C9 . . -1.8(7)
Cd1 N5 C8 C9 . . 167.5(4)
N5 C8 C9 C10 . . 0.3(8)
C8 C9 C10 C11 . . 0.9(7)
C8 C9 C10 C1 . 3_545 -177.2(4)
C9 C10 C11 C12 . . -0.5(7)
C1 C10 C11 C12 3_545 . 177.7(5)
C8 N5 C12 C11 . . 2.2(8)
Cd1 N5 C12 C11 . . -168.1(4)
C10 C11 C12 N5 . . -1.1(8)
Cd1 O2 C13 O1 7 . -12.0(5)
Cd1 O2 C13 C14 7 . 165.8(3)
Cd1 O1 C13 O2 . . 120.0(5)
Cd1 O1 C13 O2 7 . 10.3(4)
Cd1 O1 C13 C14 . . -57.7(7)
Cd1 O1 C13 C14 7 . -167.4(4)
O2 C13 C14 C19 . . -17.1(7)
O1 C13 C14 C19 . . 160.7(5)
O2 C13 C14 C15 . . 167.4(4)
O1 C13 C14 C15 . . -14.9(6)
C19 C14 C15 C16 . . -1.5(7)
C13 C14 C15 C16 . . 174.1(4)
C14 C15 C16 C17 . . -1.4(8)
C15 C16 C17 C18 . . 3.6(9)
C15 C16 C17 O5 . . -179.4(5)
C24 O5 C17 C16 . . 20.8(9)
C24 O5 C17 C18 . . -162.1(6)
C16 C17 C18 C19 . . -2.8(10)
O5 C17 C18 C19 . . 180.0(5)
C15 C14 C19 C18 . . 2.3(8)
C13 C14 C19 C18 . . -173.3(5)
C17 C18 C19 C14 . . -0.2(9)
O3 C20 C21 C26 . . -172.0(6)
O4 C20 C21 C26 . . 5.8(7)
O3 C20 C21 C22 . . 5.8(8)
O4 C20 C21 C22 . . -176.4(5)
C26 C21 C22 C23 . . 0.8(8)
C20 C21 C22 C23 . . -177.1(5)
C21 C22 C23 C24 . . -1.3(9)
C22 C23 C24 C25 . . 0.6(9)
C22 C23 C24 O5 . . 176.2(5)
C17 O5 C24 C23 . . 59.4(8)
C17 O5 C24 C25 . . -124.9(6)
C23 C24 C25 C26 . . 0.6(9)
O5 C24 C25 C26 . . -175.2(5)
C22 C21 C26 C25 . . 0.4(9)
C20 C21 C26 C25 . . 178.3(5)
C24 C25 C26 C21 . . -1.1(9)
Cd1 O7 C27 O6 . . -0.4(5)
Cd1 O7 C27 C28 . . 178.6(3)
Cd1 O6 C27 O7 . . 0.4(4)
Cd1 O6 C27 C28 . . -178.6(4)
O7 C27 C28 C33 . . -5.0(7)
O6 C27 C28 C33 . . 174.0(5)
O7 C27 C28 C29 . . 178.2(4)
O6 C27 C28 C29 . . -2.8(7)
C33 C28 C29 C30 . . 1.5(8)
C27 C28 C29 C30 . . 178.3(4)
C28 C29 C30 C31 . . -1.5(8)
C29 C30 C31 C32 . . 1.1(9)
C29 C30 C31 O8 . . -175.0(5)
C31 O8 C31 C32 2_655 . 43.9(5)
C31 O8 C31 C30 2_655 . -140.1(6)
C30 C31 C32 C33 . . -0.8(11)
O8 C31 C32 C33 . . 175.0(6)
C29 C28 C33 C32 . . -1.2(9)
C27 C28 C33 C32 . . -178.0(5)
C31 C32 C33 C28 . . 0.8(11)

_cod_database_fobs_code 1543659
