#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220937.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_2220937
loop_
_publ_author_name
'Wang, Zhuanzhuan'
'Han, Weihe'
'Liu, Zhihong'
_publ_section_title
;catena-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato]
 benzene-1,4-dicarboxylic acid hemisolvate]
;
_journal_coeditor_code           WM2211
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_page_last               m185
_journal_paper_doi               10.1107/S1600536809000889
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cd (C8 H4 O4) (C12 H8 N2) (H2 O)], 0.5C8 H6 O4'
_chemical_formula_moiety         'C20 H14 Cd1 N2 O5, 0.5(C8 H6 O4)'
_chemical_formula_sum            'C24 H17 Cd N2 O7'
_chemical_formula_weight         557.80
_chemical_name_systematic
;
catena-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-
dicarboxylato] benzene-1,4-dicarboxylic acid hemisolvate]
;
_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                 126.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.108(2)
_cell_length_b                   9.6928(10)
_cell_length_c                   21.161(2)
_cell_measurement_reflns_used    5356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.407
_cell_measurement_theta_min      2.395
_cell_volume                     4305.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10895
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+5.6765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3061
_reflns_number_total             3793
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        4304.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H17 Cd1 N2 O7'
_cod_database_code               2220937
_cod_database_fobs_code          2220937
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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.163966(9) 0.80224(2) 0.186508(12) 0.03638(8) Uani d . 1 . .
N N1 0.05395(11) 0.8470(2) 0.11727(14) 0.0355(5) Uani d . 1 . .
N N2 0.10891(11) 0.5924(2) 0.15983(14) 0.0415(6) Uani d . 1 . .
O O1 0.18828(13) 0.8727(3) 0.30445(14) 0.0762(8) Uani d . 1 . .
O O2 0.23664(13) 0.6773(4) 0.32126(16) 0.0928(10) Uani d . 1 . .
O O3 0.14899(10) 0.7998(2) 0.06513(12) 0.0509(6) Uani d . 1 . .
O O4 0.24360(10) 0.7435(2) 0.16977(12) 0.0502(6) Uani d . 1 . .
O O5 0.05219(11) 1.1134(2) 0.28343(16) 0.0729(8) Uani d . 1 . .
H H5 0.0460 1.1969 0.2794 0.109 Uiso calc PR 0.50 . .
O O6 0.05277(11) 0.3946(2) 0.28845(15) 0.0701(7) Uani d . 1 . .
H H6 0.0467 0.3111 0.2840 0.105 Uiso calc PR 0.50 . .
O O7 0.18243(10) 1.0437(2) 0.19469(12) 0.0504(6) Uani d . 1 . .
H H7A 0.2076 1.0625 0.1829 0.061 Uiso d R 1 . .
H H7B 0.1988 1.0725 0.2410 0.061 Uiso d R 1 . .
C C1 0.22048(16) 0.7708(4) 0.3456(2) 0.0569(10) Uani d . 1 . .
C C2 0.23658(13) 0.7594(3) 0.42642(17) 0.0382(7) Uani d . 1 . .
C C3 0.23231(15) 0.8742(3) 0.46128(19) 0.0478(8) Uani d . 1 . .
H H3 0.2202 0.9585 0.4351 0.057 Uiso calc R 1 . .
C C4 0.25404(15) 0.6350(3) 0.46504(19) 0.0477(8) Uani d . 1 . .
H H4 0.2567 0.5570 0.4415 0.057 Uiso calc R 1 . .
C C5 0.20622(14) 0.7676(3) 0.09733(18) 0.0373(7) Uani d . 1 . .
C C6 0.22902(13) 0.7568(3) 0.04736(17) 0.0332(6) Uani d . 1 . .
C C7 0.18645(13) 0.7628(3) -0.03373(18) 0.0425(7) Uani d . 1 . .
H H7 0.1432 0.7718 -0.0571 0.051 Uiso calc R 1 . .
C C8 0.29305(14) 0.7441(3) 0.08069(18) 0.0428(7) Uani d . 1 . .
H H8 0.3226 0.7403 0.1351 0.051 Uiso calc R 1 . .
C C9 0.0000 1.0513(4) 0.2500 0.0443(11) Uani d S 1 . .
C C10 0.0000 0.8973(4) 0.2500 0.0390(10) Uani d S 1 . .
C C11 0.05674(14) 0.8252(3) 0.28751(19) 0.0479(8) Uani d . 1 . .
H H11 0.0951 0.8730 0.3127 0.058 Uiso calc R 1 . .
C C12 0.05684(15) 0.6829(3) 0.2878(2) 0.0500(8) Uani d . 1 . .
H H12 0.0952 0.6352 0.3134 0.060 Uiso calc R 1 . .
C C13 0.0000 0.6107(4) 0.2500 0.0400(10) Uani d S 1 . .
C C14 0.0000 0.4565(5) 0.2500 0.0452(11) Uani d S 1 . .
C C15 0.02751(15) 0.9707(3) 0.09881(19) 0.0470(8) Uani d . 1 . .
H H15 0.0539 1.0478 0.1175 0.056 Uiso calc R 1 . .
C C16 -0.03804(15) 0.9903(4) 0.0527(2) 0.0538(9) Uani d . 1 . .
H H16 -0.0549 1.0790 0.0409 0.065 Uiso calc R 1 . .
C C17 -0.07692(15) 0.8796(4) 0.0251(2) 0.0547(9) Uani d . 1 . .
H H17 -0.1209 0.8918 -0.0067 0.066 Uiso calc R 1 . .
C C18 -0.05130(14) 0.7468(3) 0.04402(19) 0.0452(8) Uani d . 1 . .
C C19 0.01571(13) 0.7355(3) 0.09130(16) 0.0344(6) Uani d . 1 . .
C C20 0.04452(14) 0.6005(3) 0.11358(17) 0.0390(7) Uani d . 1 . .
C C21 0.00562(16) 0.4833(3) 0.0881(2) 0.0520(8) Uani d . 1 . .
C C22 0.0362(2) 0.3557(4) 0.1137(3) 0.0774(12) Uani d . 1 . .
H H22 0.0120 0.2754 0.0981 0.093 Uiso calc R 1 . .
C C23 0.1001(2) 0.3473(4) 0.1607(3) 0.0796(13) Uani d . 1 . .
H H23 0.1204 0.2622 0.1781 0.096 Uiso calc R 1 . .
C C24 0.13532(18) 0.4689(4) 0.1827(2) 0.0626(10) Uani d . 1 . .
H H24 0.1795 0.4628 0.2152 0.075 Uiso calc R 1 . .
C C25 -0.08894(16) 0.6240(4) 0.0181(2) 0.0647(10) Uani d . 1 . .
H H25 -0.1331 0.6313 -0.0142 0.078 Uiso calc R 1 . .
C C26 -0.06213(18) 0.4987(4) 0.0391(2) 0.0692(11) Uani d . 1 . .
H H26 -0.0879 0.4207 0.0217 0.083 Uiso calc R 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
_geom_angle_publ_flag
O1 Cd1 O3 . . 162.20(9) ?
O1 Cd1 N2 . . 104.69(9) ?
O3 Cd1 N2 . . 92.75(8) ?
O1 Cd1 N1 . . 93.90(9) ?
O3 Cd1 N1 . . 88.48(7) ?
N2 Cd1 N1 . . 70.53(8) ?
O1 Cd1 O7 . . 73.32(9) ?
O3 Cd1 O7 . . 89.10(8) ?
N2 Cd1 O7 . . 159.42(8) ?
N1 Cd1 O7 . . 89.04(8) ?
O1 Cd1 O4 . . 122.37(9) ?
O3 Cd1 O4 . . 55.12(7) ?
N2 Cd1 O4 . . 102.73(8) ?
N1 Cd1 O4 . . 143.17(8) ?
O7 Cd1 O4 . . 95.13(8) ?
O1 Cd1 O2 . . 52.68(10) ?
O3 Cd1 O2 . . 136.90(8) ?
N2 Cd1 O2 . . 78.69(10) ?
N1 Cd1 O2 . . 126.21(9) ?
O7 Cd1 O2 . . 113.27(9) ?
O4 Cd1 O2 . . 85.37(8) ?
C15 N1 C19 . . 118.5(2) ?
C15 N1 Cd1 . . 125.38(19) ?
C19 N1 Cd1 . . 115.99(18) ?
C24 N2 C20 . . 118.1(3) ?
C24 N2 Cd1 . . 125.7(2) ?
C20 N2 Cd1 . . 116.18(19) ?
C1 O1 Cd1 . . 99.2(2) ?
C1 O2 Cd1 . . 84.7(2) ?
C5 O3 Cd1 . . 92.19(18) ?
C5 O4 Cd1 . . 91.35(17) ?
C9 O5 H5 . . 109.5 ?
C14 O6 H6 . . 109.5 ?
Cd1 O7 H7A . . 110.4 ?
Cd1 O7 H7B . . 110.4 ?
H7A O7 H7B . . 108.7 ?
O2 C1 O1 . . 122.9(4) ?
O2 C1 C2 . . 119.2(4) ?
O1 C1 C2 . . 117.8(3) ?
C4 C2 C3 . . 119.7(3) ?
C4 C2 C1 . . 120.7(3) ?
C3 C2 C1 . . 119.6(3) ?
C2 C3 C4 . 7_566 120.3(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 7_566 . 119.9 ?
C2 C4 C3 . 7_566 120.0(3) ?
C2 C4 H4 . . 120.0 ?
C3 C4 H4 7_566 . 120.0 ?
O4 C5 O3 . . 121.2(3) ?
O4 C5 C6 . . 120.2(3) ?
O3 C5 C6 . . 118.6(3) ?
C8 C6 C7 . . 118.2(3) ?
C8 C6 C5 . . 121.1(3) ?
C7 C6 C5 . . 120.7(3) ?
C8 C7 C6 7_565 . 121.4(3) ?
C8 C7 H7 7_565 . 119.3 ?
C6 C7 H7 . . 119.3 ?
C6 C8 C7 . 7_565 120.4(3) ?
C6 C8 H8 . . 119.8 ?
C7 C8 H8 7_565 . 119.8 ?
O5 C9 O5 . 2 122.6(4) ?
O5 C9 C10 . . 118.7(2) ?
O5 C9 C10 2 . 118.7(2) ?
C11 C10 C11 2 . 119.3(4) ?
C11 C10 C9 2 . 120.3(2) ?
C11 C10 C9 . . 120.3(2) ?
C12 C11 C10 . . 120.4(3) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C13 . . 120.3(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C12 C13 C12 . 2 119.3(4) ?
C12 C13 C14 . . 120.3(2) ?
C12 C13 C14 2 . 120.3(2) ?
O6 C14 O6 2 . 123.1(4) ?
O6 C14 C13 2 . 118.5(2) ?
O6 C14 C13 . . 118.5(2) ?
N1 C15 C16 . . 122.7(3) ?
N1 C15 H15 . . 118.6 ?
C16 C15 H15 . . 118.6 ?
C17 C16 C15 . . 119.4(3) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 117.1(3) ?
C17 C18 C25 . . 123.7(3) ?
C19 C18 C25 . . 119.1(3) ?
N1 C19 C18 . . 122.2(3) ?
N1 C19 C20 . . 118.6(2) ?
C18 C19 C20 . . 119.2(3) ?
N2 C20 C21 . . 122.4(3) ?
N2 C20 C19 . . 118.1(3) ?
C21 C20 C19 . . 119.5(3) ?
C22 C21 C20 . . 117.0(3) ?
C22 C21 C26 . . 123.3(3) ?
C20 C21 C26 . . 119.7(3) ?
C23 C22 C21 . . 120.8(4) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 118.6(4) ?
C22 C23 H23 . . 120.7 ?
C24 C23 H23 . . 120.7 ?
N2 C24 C23 . . 123.2(3) ?
N2 C24 H24 . . 118.4 ?
C23 C24 H24 . . 118.4 ?
C26 C25 C18 . . 121.6(3) ?
C26 C25 H25 . . 119.2 ?
C18 C25 H25 . . 119.2 ?
C25 C26 C21 . . 120.8(3) ?
C25 C26 H26 . . 119.6 ?
C21 C26 H26 . . 119.6 ?
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 . 2.284(3) y
Cd1 O3 . 2.357(2) y
Cd1 N2 . 2.358(2) y
Cd1 N1 . 2.362(2) y
Cd1 O7 . 2.375(2) y
Cd1 O4 . 2.377(2) y
Cd1 O2 . 2.601(3) y
N1 C15 . 1.321(4) ?
N1 C19 . 1.347(4) ?
N2 C24 . 1.321(4) ?
N2 C20 . 1.354(4) ?
O1 C1 . 1.253(4) ?
O2 C1 . 1.235(4) ?
O3 C5 . 1.258(3) ?
O4 C5 . 1.256(3) ?
O5 C9 . 1.254(3) ?
O5 H5 . 0.8200 ?
O6 C14 . 1.260(3) ?
O6 H6 . 0.8200 ?
O7 H7A . 0.8501 ?
O7 H7B . 0.8499 ?
C1 C2 . 1.503(5) ?
C2 C4 . 1.374(4) ?
C2 C3 . 1.376(4) ?
C3 C4 7_566 1.380(5) ?
C3 H3 . 0.9300 ?
C4 C3 7_566 1.380(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.494(4) ?
C6 C8 . 1.380(4) ?
C6 C7 . 1.384(4) ?
C7 C8 7_565 1.382(4) ?
C7 H7 . 0.9300 ?
C8 C7 7_565 1.382(4) ?
C8 H8 . 0.9300 ?
C9 O5 2 1.254(3) ?
C9 C10 . 1.493(6) ?
C10 C11 2 1.384(4) ?
C10 C11 . 1.384(4) ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.385(4) ?
C12 H12 . 0.9300 ?
C13 C12 2 1.385(4) ?
C13 C14 . 1.494(6) ?
C14 O6 2 1.260(3) ?
C15 C16 . 1.390(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.348(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.395(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.411(4) ?
C18 C25 . 1.429(5) ?
C19 C20 . 1.442(4) ?
C20 C21 . 1.400(4) ?
C21 C22 . 1.395(5) ?
C21 C26 . 1.430(5) ?
C22 C23 . 1.345(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.393(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.339(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 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
O5 H5 O6 1_565 0.82 1.92 2.728(3) 166.5
O7 H7A O2 4 0.85 1.88 2.665(3) 153.9
O7 H7B O4 4 0.85 2.28 3.019(3) 145.7
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
O1 Cd1 N1 C15 . . . . 73.5(3) ?
O3 Cd1 N1 C15 . . . . -88.8(3) ?
N2 Cd1 N1 C15 . . . . 177.7(3) ?
O7 Cd1 N1 C15 . . . . 0.3(3) ?
O4 Cd1 N1 C15 . . . . -97.0(3) ?
O2 Cd1 N1 C15 . . . . 118.8(2) ?
O1 Cd1 N1 C19 . . . . -110.4(2) ?
O3 Cd1 N1 C19 . . . . 87.2(2) ?
N2 Cd1 N1 C19 . . . . -6.22(19) ?
O7 Cd1 N1 C19 . . . . 176.4(2) ?
O4 Cd1 N1 C19 . . . . 79.1(2) ?
O2 Cd1 N1 C19 . . . . -65.1(2) ?
O1 Cd1 N2 C24 . . . . -88.3(3) ?
O3 Cd1 N2 C24 . . . . 95.3(3) ?
N1 Cd1 N2 C24 . . . . -177.3(3) ?
O7 Cd1 N2 C24 . . . . -169.9(3) ?
O4 Cd1 N2 C24 . . . . 40.5(3) ?
O2 Cd1 N2 C24 . . . . -42.1(3) ?
O1 Cd1 N2 C20 . . . . 95.2(2) ?
O3 Cd1 N2 C20 . . . . -81.1(2) ?
N1 Cd1 N2 C20 . . . . 6.3(2) ?
O7 Cd1 N2 C20 . . . . 13.6(4) ?
O4 Cd1 N2 C20 . . . . -136.0(2) ?
O2 Cd1 N2 C20 . . . . 141.5(2) ?
O3 Cd1 O1 C1 . . . . -133.0(3) ?
N2 Cd1 O1 C1 . . . . 58.9(2) ?
N1 Cd1 O1 C1 . . . . 129.8(2) ?
O7 Cd1 O1 C1 . . . . -142.3(2) ?
O4 Cd1 O1 C1 . . . . -56.9(2) ?
O2 Cd1 O1 C1 . . . . -4.0(2) ?
O1 Cd1 O2 C1 . . . . 4.0(2) ?
O3 Cd1 O2 C1 . . . . 163.68(19) ?
N2 Cd1 O2 C1 . . . . -114.5(2) ?
N1 Cd1 O2 C1 . . . . -59.1(3) ?
O7 Cd1 O2 C1 . . . . 47.9(2) ?
O4 Cd1 O2 C1 . . . . 141.5(2) ?
O1 Cd1 O3 C5 . . . . 85.7(3) ?
N2 Cd1 O3 C5 . . . . -105.85(18) ?
N1 Cd1 O3 C5 . . . . -176.28(18) ?
O7 Cd1 O3 C5 . . . . 94.65(18) ?
O4 Cd1 O3 C5 . . . . -2.24(16) ?
O2 Cd1 O3 C5 . . . . -29.5(2) ?
O1 Cd1 O4 C5 . . . . -156.55(18) ?
O3 Cd1 O4 C5 . . . . 2.24(16) ?
N2 Cd1 O4 C5 . . . . 86.65(18) ?
N1 Cd1 O4 C5 . . . . 12.2(2) ?
O7 Cd1 O4 C5 . . . . -83.06(18) ?
O2 Cd1 O4 C5 . . . . 163.94(19) ?
Cd1 O2 C1 O1 . . . . -7.0(3) ?
Cd1 O2 C1 C2 . . . . 169.4(3) ?
Cd1 O1 C1 O2 . . . . 8.0(4) ?
Cd1 O1 C1 C2 . . . . -168.4(2) ?
O2 C1 C2 C4 . . . . -16.4(5) ?
O1 C1 C2 C4 . . . . 160.2(3) ?
O2 C1 C2 C3 . . . . 165.2(3) ?
O1 C1 C2 C3 . . . . -18.3(4) ?
C4 C2 C3 C4 . . . 7_566 0.5(5) ?
C1 C2 C3 C4 . . . 7_566 179.0(3) ?
C3 C2 C4 C3 . . . 7_566 -0.5(5) ?
C1 C2 C4 C3 . . . 7_566 -179.0(3) ?
Cd1 O4 C5 O3 . . . . -4.0(3) ?
Cd1 O4 C5 C6 . . . . 176.8(2) ?
Cd1 O3 C5 O4 . . . . 4.1(3) ?
Cd1 O3 C5 C6 . . . . -176.7(2) ?
O4 C5 C6 C8 . . . . -11.4(4) ?
O3 C5 C6 C8 . . . . 169.4(3) ?
O4 C5 C6 C7 . . . . 170.3(3) ?
O3 C5 C6 C7 . . . . -8.9(4) ?
C8 C6 C7 C8 . . . 7_565 0.3(5) ?
C5 C6 C7 C8 . . . 7_565 178.6(3) ?
C7 C6 C8 C7 . . . 7_565 -0.3(5) ?
C5 C6 C8 C7 . . . 7_565 -178.6(3) ?
O5 C9 C10 C11 . . . 2 -178.8(2) ?
O5 C9 C10 C11 2 . . 2 1.2(2) ?
O5 C9 C10 C11 . . . . 1.2(2) ?
O5 C9 C10 C11 2 . . . -178.8(2) ?
C11 C10 C11 C12 2 . . . -0.2(2) ?
C9 C10 C11 C12 . . . . 179.8(2) ?
C10 C11 C12 C13 . . . . 0.4(5) ?
C11 C12 C13 C12 . . . 2 -0.2(2) ?
C11 C12 C13 C14 . . . . 179.8(2) ?
C12 C13 C14 O6 . . . 2 -176.3(2) ?
C12 C13 C14 O6 2 . . 2 3.7(2) ?
C12 C13 C14 O6 . . . . 3.7(2) ?
C12 C13 C14 O6 2 . . . -176.3(2) ?
C19 N1 C15 C16 . . . . -1.1(5) ?
Cd1 N1 C15 C16 . . . . 174.8(2) ?
N1 C15 C16 C17 . . . . -0.1(5) ?
C15 C16 C17 C18 . . . . 1.1(5) ?
C16 C17 C18 C19 . . . . -1.0(5) ?
C16 C17 C18 C25 . . . . 179.3(3) ?
C15 N1 C19 C18 . . . . 1.3(4) ?
Cd1 N1 C19 C18 . . . . -175.1(2) ?
C15 N1 C19 C20 . . . . -177.9(3) ?
Cd1 N1 C19 C20 . . . . 5.7(3) ?
C17 C18 C19 N1 . . . . -0.2(5) ?
C25 C18 C19 N1 . . . . 179.5(3) ?
C17 C18 C19 C20 . . . . 179.0(3) ?
C25 C18 C19 C20 . . . . -1.3(5) ?
C24 N2 C20 C21 . . . . -1.6(5) ?
Cd1 N2 C20 C21 . . . . 175.1(2) ?
C24 N2 C20 C19 . . . . 177.4(3) ?
Cd1 N2 C20 C19 . . . . -5.9(3) ?
N1 C19 C20 N2 . . . . 0.1(4) ?
C18 C19 C20 N2 . . . . -179.1(3) ?
N1 C19 C20 C21 . . . . 179.2(3) ?
C18 C19 C20 C21 . . . . -0.1(4) ?
N2 C20 C21 C22 . . . . 1.2(5) ?
C19 C20 C21 C22 . . . . -177.8(3) ?
N2 C20 C21 C26 . . . . -179.9(3) ?
C19 C20 C21 C26 . . . . 1.1(5) ?
C20 C21 C22 C23 . . . . -0.1(6) ?
C26 C21 C22 C23 . . . . -179.0(4) ?
C21 C22 C23 C24 . . . . -0.5(7) ?
C20 N2 C24 C23 . . . . 0.9(6) ?
Cd1 N2 C24 C23 . . . . -175.4(3) ?
C22 C23 C24 N2 . . . . 0.1(7) ?
C17 C18 C25 C26 . . . . -178.6(4) ?
C19 C18 C25 C26 . . . . 1.7(6) ?
C18 C25 C26 C21 . . . . -0.6(6) ?
C22 C21 C26 C25 . . . . 178.0(4) ?
C20 C21 C26 C25 . . . . -0.8(6) ?
