#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/36/2233636.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_2233636
loop_
_publ_author_name
'Zaman, Ibrahim Göker'
'Çaylak Delibaş, Nagihan'
'Necefoğlu, Hacali'
'Hökelek, Tuncer'
_publ_section_title
;
 Bis(μ-3-hydroxybenzoato)-κ³O¹,O^1'^:O¹;κ³O¹:O¹,O^1'^-bis[(3-hydroxybenzoato-κ²O,O')(isonicotinamide-κN¹)cadmium]
 tetrahydrate
;
_journal_coeditor_code           SU2364
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m199
_journal_paper_doi               10.1107/S160053681200219X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C7 H5 O3)4 (C6 H6 N2 O)2], 4H2 O'
_chemical_formula_moiety         'C52 H44 Cd2 N8 O16, 4(H2 O)'
_chemical_formula_sum            'C52 H52 Cd2 N8 O20'
_chemical_formula_weight         1333.82
_chemical_name_systematic
;
Bis(μ-3-hydroxybenzoato)-κ³O¹,O^1'^:O¹;
κ³O¹:O¹,O^1'^-bis[(3-hydroxybenzoato-
κ²O,O')(isonicotinamide-κN¹)cadmium]
tetrahydrate
;
_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           SHELXL-97
_cell_angle_alpha                94.032(2)
_cell_angle_beta                 97.762(2)
_cell_angle_gamma                109.190(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1131(3)
_cell_length_b                   11.5757(4)
_cell_length_c                   13.6810(4)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.40
_cell_volume                     1340.35(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20433
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.384
_refine_ls_extinction_coef       0.0220(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.8878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                4689
_reflns_number_total             4842
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2364.cif
_cod_data_source_block           I
_cod_database_code               2233636
_cod_database_fobs_code          2233636
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 0.119418(12) 0.446033(9) 0.100945(8) 0.00971(5) Uani d . 1 1
O O1 0.09141(13) 0.24933(10) 0.13704(8) 0.0150(2) Uani d . 1 1
O O2 0.27476(13) 0.38791(10) 0.24766(8) 0.0146(2) Uani d . 1 1
O O3 0.51014(14) 0.13170(11) 0.46289(9) 0.0180(2) Uani d . 1 1
H H3O 0.5619 0.2055 0.4714 0.027 Uiso calc R 1 1
O O4 0.11035(13) 0.62981(10) 0.02257(8) 0.0154(2) Uani d . 1 1
O O5 0.29795(13) 0.64381(10) 0.14674(8) 0.0154(2) Uani d . 1 1
O O6 0.62271(15) 1.09932(11) 0.21834(9) 0.0241(3) Uani d . 1 1
H H6O 0.6453 1.0594 0.2615 0.036 Uiso calc R 1 1
O O7 0.27397(14) 0.21759(11) -0.35970(9) 0.0195(3) Uani d . 1 1
O O8 -0.33406(13) 0.37934(10) 0.50232(8) 0.0165(2) Uani d . 1 1
O O9 1.00445(16) 0.17721(12) 0.47999(10) 0.0247(3) Uani d D 1 1
H H91 0.925(2) 0.1261(18) 0.4526(16) 0.034 Uiso d D 1 1
H H92 1.057(2) 0.153(2) 0.5173(16) 0.034 Uiso d D 1 1
O O10 0.29077(15) -0.00976(12) 0.61445(10) 0.0227(3) Uani d D 1 1
H H101 0.353(2) -0.021(2) 0.5812(16) 0.034 Uiso d D 1 1
H H102 0.298(3) 0.0623(16) 0.6162(17) 0.034 Uiso d D 1 1
N N1 0.24228(15) 0.40441(12) -0.02882(10) 0.0137(3) Uani d . 1 1
N N2 0.48486(16) 0.39211(13) -0.33960(10) 0.0192(3) Uani d . 1 1
H H2A 0.5065 0.3769 -0.3974 0.023 Uiso calc R 1 1
H H2B 0.5429 0.4581 -0.3015 0.023 Uiso calc R 1 1
N N3 -0.02547(15) 0.46803(12) 0.22393(10) 0.0124(3) Uani d . 1 1
N N4 -0.19976(16) 0.58150(13) 0.54420(10) 0.0156(3) Uani d . 1 1
H H4A -0.2399 0.5830 0.5975 0.019 Uiso calc R 1 1
H H4B -0.1338 0.6478 0.5297 0.019 Uiso calc R 1 1
C C1 0.19456(18) 0.27725(14) 0.21455(11) 0.0119(3) Uani d . 1 1
C C2 0.22146(18) 0.17564(14) 0.26777(11) 0.0130(3) Uani d . 1 1
C C3 0.35124(18) 0.20337(14) 0.34290(11) 0.0130(3) Uani d . 1 1
H H3 0.4177 0.2846 0.3613 0.016 Uiso calc R 1 1
C C4 0.38114(19) 0.10955(15) 0.39013(12) 0.0147(3) Uani d . 1 1
C C5 0.2811(2) -0.01149(16) 0.36388(13) 0.0205(4) Uani d . 1 1
H H5 0.3013 -0.0744 0.3957 0.025 Uiso calc R 1 1
C C6 0.1510(2) -0.03792(16) 0.29011(13) 0.0230(4) Uani d . 1 1
H H6 0.0831 -0.1189 0.2730 0.028 Uiso calc R 1 1
C C7 0.1206(2) 0.05483(15) 0.24141(13) 0.0188(4) Uani d . 1 1
H H7 0.0334 0.0363 0.1915 0.023 Uiso calc R 1 1
C C8 0.23227(18) 0.69426(14) 0.08443(11) 0.0121(3) Uani d . 1 1
C C9 0.29777(18) 0.83055(14) 0.08443(12) 0.0132(3) Uani d . 1 1
C C10 0.43016(19) 0.89953(15) 0.15359(12) 0.0154(3) Uani d . 1 1
H H10 0.4770 0.8608 0.1992 0.018 Uiso calc R 1 1
C C11 0.4919(2) 1.02655(15) 0.15411(12) 0.0177(3) Uani d . 1 1
C C12 0.4219(2) 1.08404(15) 0.08613(13) 0.0200(4) Uani d . 1 1
H H12 0.4629 1.1691 0.0867 0.024 Uiso calc R 1 1
C C13 0.2912(2) 1.01491(15) 0.01772(13) 0.0195(4) Uani d . 1 1
H H13 0.2447 1.0539 -0.0278 0.023 Uiso calc R 1 1
C C14 0.22815(19) 0.88799(15) 0.01573(12) 0.0163(3) Uani d . 1 1
H H14 0.1404 0.8420 -0.0309 0.020 Uiso calc R 1 1
C C15 0.33791(18) 0.49239(15) -0.07239(12) 0.0140(3) Uani d . 1 1
H H15 0.3742 0.5730 -0.0413 0.017 Uiso calc R 1 1
C C16 0.38521(18) 0.46906(15) -0.16129(12) 0.0139(3) Uani d . 1 1
H H16 0.4532 0.5324 -0.1887 0.017 Uiso calc R 1 1
C C17 0.32938(18) 0.34920(15) -0.20895(12) 0.0129(3) Uani d . 1 1
C C18 0.23250(19) 0.25737(15) -0.16302(12) 0.0155(3) Uani d . 1 1
H H18 0.1951 0.1759 -0.1922 0.019 Uiso calc R 1 1
C C19 0.19232(19) 0.28830(15) -0.07373(12) 0.0162(3) Uani d . 1 1
H H19 0.1279 0.2261 -0.0434 0.019 Uiso calc R 1 1
C C20 0.36275(19) 0.31412(15) -0.30949(12) 0.0142(3) Uani d . 1 1
C C21 -0.13929(18) 0.36943(15) 0.24411(12) 0.0146(3) Uani d . 1 1
H H21 -0.1718 0.2970 0.2005 0.018 Uiso calc R 1 1
C C22 -0.21039(19) 0.37093(15) 0.32724(12) 0.0149(3) Uani d . 1 1
H H22 -0.2885 0.3005 0.3390 0.018 Uiso calc R 1 1
C C23 -0.16404(18) 0.47843(14) 0.39282(11) 0.0120(3) Uani d . 1 1
C C24 -0.04688(19) 0.58130(15) 0.37131(12) 0.0143(3) Uani d . 1 1
H H24 -0.0134 0.6553 0.4130 0.017 Uiso calc R 1 1
C C25 0.01886(19) 0.57159(15) 0.28711(12) 0.0144(3) Uani d . 1 1
H H25 0.0978 0.6404 0.2737 0.017 Uiso calc R 1 1
C C26 -0.23947(17) 0.47723(14) 0.48447(11) 0.0122(3) Uani d . 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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O2 . . 53.71(4)
O1 Cd1 O4 . . 165.84(4)
O1 Cd1 O4 . 2_565 91.05(4)
O1 Cd1 O5 . . 138.24(4)
O1 Cd1 N1 . . 86.48(4)
O1 Cd1 N3 . . 89.70(4)
O1 Cd1 C8 . . 164.83(4)
O2 Cd1 C8 . . 112.50(4)
O4 Cd1 O2 . . 139.97(4)
O4 Cd1 O2 2_565 . 143.60(4)
O4 Cd1 O4 2_565 . 75.96(4)
O4 Cd1 C8 . . 27.53(4)
O4 Cd1 C8 2_565 . 103.46(4)
O5 Cd1 O2 . . 85.54(4)
O5 Cd1 O4 . . 54.59(4)
O5 Cd1 O4 . 2_565 130.53(4)
O5 Cd1 N1 . . 94.01(4)
O5 Cd1 N3 . . 92.07(4)
O5 Cd1 C8 . . 27.07(4)
N1 Cd1 O2 . . 101.27(4)
N1 Cd1 O4 . . 86.39(4)
N1 Cd1 O4 . 2_565 83.17(4)
N1 Cd1 C8 . . 90.85(4)
N3 Cd1 O2 . . 80.25(4)
N3 Cd1 O4 . . 96.29(4)
N3 Cd1 O4 . 2_565 92.07(4)
N3 Cd1 N1 . . 173.83(4)
N3 Cd1 C8 . . 94.08(4)
C1 O1 Cd1 . . 98.12(9)
C1 O2 Cd1 . . 86.39(9)
C4 O3 H3O . . 109.5
C8 O4 Cd1 . 2_565 166.94(11)
C8 O4 Cd1 . . 88.75(9)
Cd1 O4 Cd1 2_565 . 104.04(4)
C8 O5 Cd1 . . 96.24(9)
C11 O6 H6O . . 109.5
H91 O9 H92 . . 115(2)
H101 O10 H102 . . 108(2)
C15 N1 Cd1 . . 123.35(11)
C15 N1 C19 . . 117.84(14)
C19 N1 Cd1 . . 117.64(10)
C20 N2 H2A . . 120.0
C20 N2 H2B . . 120.0
H2A N2 H2B . . 120.0
C25 N3 Cd1 . . 121.36(10)
C25 N3 C21 . . 117.79(13)
C21 N3 Cd1 . . 119.83(10)
C26 N4 H4A . . 120.0
C26 N4 H4B . . 120.0
H4A N4 H4B . . 120.0
O1 C1 C2 . . 118.58(14)
O2 C1 O1 . . 121.78(14)
O2 C1 C2 . . 119.64(14)
C3 C2 C1 . . 119.07(14)
C7 C2 C1 . . 120.68(14)
C7 C2 C3 . . 120.24(15)
C2 C3 H3 . . 120.1
C4 C3 C2 . . 119.70(15)
C4 C3 H3 . . 120.1
O3 C4 C3 . . 121.96(14)
O3 C4 C5 . . 117.70(14)
C3 C4 C5 . . 120.34(15)
C4 C5 H5 . . 120.2
C6 C5 C4 . . 119.53(16)
C6 C5 H5 . . 120.2
C5 C6 C7 . . 120.76(16)
C5 C6 H6 . . 119.6
C7 C6 H6 . . 119.6
C2 C7 H7 . . 120.3
C6 C7 C2 . . 119.42(16)
C6 C7 H7 . . 120.3
O4 C8 Cd1 . . 63.72(8)
O4 C8 C9 . . 120.21(14)
O5 C8 O4 . . 120.37(14)
O5 C8 Cd1 . . 56.69(8)
O5 C8 C9 . . 119.41(14)
C9 C8 Cd1 . . 175.33(11)
C10 C9 C8 . . 119.28(14)
C14 C9 C8 . . 120.38(14)
C14 C9 C10 . . 120.34(15)
C9 C10 H10 . . 120.2
C11 C10 C9 . . 119.65(15)
C11 C10 H10 . . 120.2
O6 C11 C10 . . 122.77(16)
O6 C11 C12 . . 117.16(15)
C12 C11 C10 . . 120.05(15)
C11 C12 H12 . . 120.1
C13 C12 C11 . . 119.87(15)
C13 C12 H12 . . 120.1
C12 C13 C14 . . 120.96(16)
C12 C13 H13 . . 119.5
C14 C13 H13 . . 119.5
C9 C14 H14 . . 120.4
C13 C14 C9 . . 119.12(15)
C13 C14 H14 . . 120.4
N1 C15 C16 . . 123.15(15)
N1 C15 H15 . . 118.4
C16 C15 H15 . . 118.4
C15 C16 C17 . . 118.76(14)
C15 C16 H16 . . 120.6
C17 C16 H16 . . 120.6
C16 C17 C18 . . 118.20(14)
C16 C17 C20 . . 123.58(14)
C18 C17 C20 . . 118.18(14)
C17 C18 H18 . . 120.3
C19 C18 C17 . . 119.34(15)
C19 C18 H18 . . 120.3
N1 C19 C18 . . 122.68(15)
N1 C19 H19 . . 118.7
C18 C19 H19 . . 118.7
O7 C20 N2 . . 123.91(15)
O7 C20 C17 . . 119.22(14)
N2 C20 C17 . . 116.84(14)
N3 C21 C22 . . 122.72(15)
N3 C21 H21 . . 118.6
C22 C21 H21 . . 118.6
C21 C22 C23 . . 119.42(14)
C21 C22 H22 . . 120.3
C23 C22 H22 . . 120.3
C22 C23 C24 . . 117.88(14)
C22 C23 C26 . . 118.64(14)
C24 C23 C26 . . 123.46(14)
C23 C24 H24 . . 120.5
C25 C24 C23 . . 118.98(14)
C25 C24 H24 . . 120.5
N3 C25 C24 . . 123.21(15)
N3 C25 H25 . . 118.4
C24 C25 H25 . . 118.4
O8 C26 N4 . . 122.24(14)
O8 C26 C23 . . 119.56(14)
N4 C26 C23 . . 118.19(14)
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 . 2.3029(11) no
Cd1 O2 . 2.5562(11) no
Cd1 O4 . 2.4687(11) no
Cd1 O4 2_565 2.3744(11) no
Cd1 O5 . 2.3141(11) no
Cd1 N1 . 2.3256(13) no
Cd1 N3 . 2.3238(13) no
Cd1 C8 . 2.7525(16) ?
O1 C1 . 1.2632(19) ?
O2 C1 . 1.2624(19) ?
O3 C4 . 1.374(2) ?
O3 H3O . 0.8200 ?
O4 Cd1 2_565 2.3744(11) ?
O4 C8 . 1.273(2) ?
O5 C8 . 1.260(2) ?
O6 C11 . 1.362(2) ?
O6 H6O . 0.8200 ?
O7 C20 . 1.234(2) ?
O8 C26 . 1.2411(19) ?
O9 H91 . 0.793(16) ?
O9 H92 . 0.783(16) ?
O10 H101 . 0.806(16) ?
O10 H102 . 0.813(16) ?
N1 C15 . 1.340(2) ?
N1 C19 . 1.341(2) ?
N2 C20 . 1.319(2) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N3 C21 . 1.341(2) ?
N3 C25 . 1.338(2) ?
N4 C26 . 1.323(2) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
C1 C2 . 1.495(2) ?
C2 C3 . 1.391(2) ?
C2 C7 . 1.387(2) ?
C3 C4 . 1.384(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.387(2) ?
C5 C6 . 1.383(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.385(2) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.492(2) ?
C9 C10 . 1.393(2) ?
C9 C14 . 1.390(2) ?
C10 C11 . 1.390(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.386(3) ?
C12 C13 . 1.379(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.387(2) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.382(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.389(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.390(2) ?
C17 C20 . 1.505(2) ?
C18 C19 . 1.378(2) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C21 C22 . 1.385(2) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.388(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.394(2) ?
C23 C26 . 1.508(2) ?
C24 C25 . 1.382(2) ?
C24 H24 . 0.9300 ?
C25 H25 . 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
_geom_hbond_publ_flag
N2 H2A O8 1_654 0.86 2.12 2.9158(19) 153 yes
N2 H2B O2 2_665 0.86 2.00 2.8290(18) 160 yes
O3 H3O O8 1_655 0.82 1.91 2.7248(16) 173 yes
N4 H4A O2 2_566 0.86 2.20 3.0404(18) 164 yes
N4 H4B O9 2_666 0.86 2.01 2.846(2) 166 yes
O6 H6O O10 2_666 0.82 1.91 2.7043(18) 163 yes
O9 H91 O10 2_656 0.79(2) 2.03(2) 2.819(2) 173.4(19) yes
O9 H92 O7 1_656 0.78(2) 2.29(2) 2.9508(19) 143(2) yes
O10 H101 O3 2_656 0.81(2) 2.17(2) 2.8976(19) 150(2) yes
O10 H102 O7 1_556 0.812(19) 1.89(2) 2.6876(18) 165(3) yes
C14 H14 O1 2_565 0.93 2.28 3.197(2) 171 yes
C19 H19 O1 . 0.93 2.54 3.161(2) 124 yes
C21 H21 O6 1_445 0.93 2.49 3.128(2) 126 yes
C22 H22 O6 1_445 0.93 2.58 3.163(2) 121 yes
C24 H24 O9 2_666 0.93 2.32 3.222(2) 164 yes
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
O2 Cd1 O1 C1 . . 0.07(8)
O4 Cd1 O1 C1 . . 166.71(14)
O4 Cd1 O1 C1 2_565 . -170.08(9)
O5 Cd1 O1 C1 . . 14.75(12)
N1 Cd1 O1 C1 . . 106.82(9)
N3 Cd1 O1 C1 . . -78.02(9)
C8 Cd1 O1 C1 . . 26.6(2)
O1 Cd1 O2 C1 . . -0.07(8)
O4 Cd1 O2 C1 . . -175.03(8)
O4 Cd1 O2 C1 2_565 . 16.67(12)
O5 Cd1 O2 C1 . . -170.33(9)
N1 Cd1 O2 C1 . . -77.12(9)
N3 Cd1 O2 C1 . . 96.80(9)
C8 Cd1 O2 C1 . . -172.80(8)
O1 Cd1 O4 Cd1 . 2_565 23.96(17)
O1 Cd1 O4 C8 . . -158.70(14)
O2 Cd1 O4 Cd1 . 2_565 -172.88(4)
O2 Cd1 O4 C8 . . 4.46(11)
O4 Cd1 O4 Cd1 2_565 2_565 0.0
O4 Cd1 O4 C8 2_565 . 177.33(11)
O5 Cd1 O4 Cd1 . 2_565 -178.63(6)
O5 Cd1 O4 C8 . . -1.29(8)
N1 Cd1 O4 Cd1 . 2_565 83.86(5)
N1 Cd1 O4 C8 . . -98.81(9)
N3 Cd1 O4 Cd1 . 2_565 -90.57(5)
N3 Cd1 O4 C8 . . 86.77(9)
C8 Cd1 O4 Cd1 . 2_565 -177.33(11)
O1 Cd1 O5 C8 . . 173.20(8)
O2 Cd1 O5 C8 . . -174.98(9)
O4 Cd1 O5 C8 . . 1.31(8)
O4 Cd1 O5 C8 2_565 . -0.43(11)
N1 Cd1 O5 C8 . . 84.00(9)
N3 Cd1 O5 C8 . . -94.93(9)
O1 Cd1 N1 C15 . . -159.66(12)
O1 Cd1 N1 C19 . . 33.01(12)
O2 Cd1 N1 C15 . . -107.75(12)
O2 Cd1 N1 C19 . . 84.92(12)
O4 Cd1 N1 C15 . . 32.58(12)
O4 Cd1 N1 C15 2_565 . 108.86(12)
O4 Cd1 N1 C19 . . -134.74(12)
O4 Cd1 N1 C19 2_565 . -58.47(12)
O5 Cd1 N1 C15 . . -21.51(12)
O5 Cd1 N1 C19 . . 171.16(12)
C8 Cd1 N1 C15 . . 5.40(12)
C8 Cd1 N1 C19 . . -161.93(12)
O1 Cd1 N3 C21 . . -31.57(12)
O1 Cd1 N3 C25 . . 136.62(12)
O2 Cd1 N3 C21 . . -84.73(12)
O2 Cd1 N3 C25 . . 83.47(12)
O4 Cd1 N3 C21 . . 135.57(12)
O4 Cd1 N3 C21 2_565 . 59.47(12)
O4 Cd1 N3 C25 . . -56.24(12)
O4 Cd1 N3 C25 2_565 . -132.34(12)
O5 Cd1 N3 C21 . . -169.84(12)
O5 Cd1 N3 C25 . . -1.64(12)
C8 Cd1 N3 C21 . . 163.13(12)
C8 Cd1 N3 C25 . . -28.68(12)
O1 Cd1 C8 O4 . . 160.15(13)
O1 Cd1 C8 O5 . . -17.5(2)
O2 Cd1 C8 O4 . . -176.90(8)
O2 Cd1 C8 O5 . . 5.42(10)
O4 Cd1 C8 O4 2_565 . -2.66(11)
O4 Cd1 C8 O5 . . -177.68(15)
O4 Cd1 C8 O5 2_565 . 179.66(9)
O5 Cd1 C8 O4 . . 177.68(15)
N1 Cd1 C8 O4 . . 80.52(9)
N1 Cd1 C8 O5 . . -97.16(9)
N3 Cd1 C8 O4 . . -95.77(9)
N3 Cd1 C8 O5 . . 86.55(9)
Cd1 O1 C1 O2 . . -0.14(16)
Cd1 O1 C1 C2 . . 179.96(11)
Cd1 O2 C1 O1 . . 0.13(14)
Cd1 O2 C1 C2 . . -179.97(13)
Cd1 O4 C8 Cd1 2_565 . 168.5(5)
Cd1 O4 C8 O5 . . 2.25(14)
Cd1 O4 C8 O5 2_565 . 170.7(4)
Cd1 O4 C8 C9 . . -177.15(13)
Cd1 O4 C8 C9 2_565 . -8.7(5)
Cd1 O5 C8 O4 . . -2.41(15)
Cd1 O5 C8 C9 . . 176.99(12)
Cd1 N1 C15 C16 . . -166.50(12)
C19 N1 C15 C16 . . 0.8(2)
Cd1 N1 C19 C18 . . 166.50(13)
C15 N1 C19 C18 . . -1.5(2)
Cd1 N3 C21 C22 . . 168.08(12)
C25 N3 C21 C22 . . -0.5(2)
Cd1 N3 C25 C24 . . -168.47(12)
C21 N3 C25 C24 . . 0.0(2)
O1 C1 C2 C3 . . 169.40(14)
O1 C1 C2 C7 . . -9.2(2)
O2 C1 C2 C3 . . -10.5(2)
O2 C1 C2 C7 . . 170.87(15)
C1 C2 C3 C4 . . -177.44(14)
C7 C2 C3 C4 . . 1.2(2)
C1 C2 C7 C6 . . 178.17(15)
C3 C2 C7 C6 . . -0.4(3)
C2 C3 C4 O3 . . 178.19(14)
C2 C3 C4 C5 . . -1.0(2)
O3 C4 C5 C6 . . -179.20(16)
C3 C4 C5 C6 . . 0.0(3)
C4 C5 C6 C7 . . 0.8(3)
C5 C6 C7 C2 . . -0.6(3)
O4 C8 C9 C10 . . 179.21(14)
O4 C8 C9 C14 . . -1.2(2)
O5 C8 C9 C10 . . -0.2(2)
O5 C8 C9 C14 . . 179.36(14)
C8 C9 C10 C11 . . 180.00(14)
C14 C9 C10 C11 . . 0.4(2)
C8 C9 C14 C13 . . 179.76(14)
C10 C9 C14 C13 . . -0.7(2)
C9 C10 C11 O6 . . -178.74(15)
C9 C10 C11 C12 . . 0.1(2)
O6 C11 C12 C13 . . 178.56(16)
C10 C11 C12 C13 . . -0.3(3)
C11 C12 C13 C14 . . 0.0(3)
C12 C13 C14 C9 . . 0.4(3)
N1 C15 C16 C17 . . 1.1(2)
C15 C16 C17 C18 . . -2.2(2)
C15 C16 C17 C20 . . 175.29(15)
C16 C17 C18 C19 . . 1.5(2)
C20 C17 C18 C19 . . -176.10(15)
C16 C17 C20 O7 . . -157.95(16)
C16 C17 C20 N2 . . 20.1(2)
C18 C17 C20 O7 . . 19.5(2)
C18 C17 C20 N2 . . -162.40(15)
C17 C18 C19 N1 . . 0.4(3)
N3 C21 C22 C23 . . 0.4(3)
C21 C22 C23 C24 . . 0.2(2)
C21 C22 C23 C26 . . -178.24(14)
C22 C23 C24 C25 . . -0.8(2)
C26 C23 C24 C25 . . 177.64(15)
C22 C23 C26 O8 . . 4.0(2)
C22 C23 C26 N4 . . -177.01(15)
C24 C23 C26 O8 . . -174.35(15)
C24 C23 C26 N4 . . 4.6(2)
C23 C24 C25 N3 . . 0.7(2)
