#------------------------------------------------------------------------------
#$Date: 2016-03-04 13:39:53 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177477 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020399.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_2020399
loop_
_publ_author_name
'Lu, Ji-Tao'
'Meng, Dan-Dan'
'Meng, Qing-Guo'
_publ_section_title
;
 Assembly of ZnII and CdII coordination polymers based on a flexible
 multicarboxylate ligand and nitrogen-containing auxiliary ligands through
 a mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_coeditor_code           LF3022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               104
_journal_paper_doi               10.1107/S2053229615023967
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd2 (C22 H10 O10) (C12 H8 N2)2 (H2 O)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C46 H30 Cd2 N4 O12, 2C3 H7 N O'
_chemical_formula_sum            'C52 H44 Cd2 N6 O14'
_chemical_formula_weight         1201.74
_chemical_name_systematic
;Poly[[diaquabis(1,10-phenanthroline)[μ₄-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]dicadmium(II)]
dimethylformamide monosolvate]
;
_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                106.134(6)
_cell_angle_beta                 101.602(6)
_cell_angle_gamma                97.496(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8275(4)
_cell_length_b                   12.7613(7)
_cell_length_c                   14.8770(11)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      35.092
_cell_measurement_theta_min      2.0295
_cell_volume                     1195.55(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova Eos CCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.2279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_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)+(0.0305P)²+1.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3854
_reflns_number_total             4256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lf3022sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020398--2020399.cif.'
_cod_original_cell_volume        1195.55(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020399
_cod_database_fobs_code          2020399
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 0.20594(3) 0.165959(17) 0.488435(15) 0.02344(8) Uani d . 1 1
N N1 0.2289(4) 0.3270(2) 0.44005(19) 0.0232(6) Uani d . 1 1
N N2 0.1619(4) 0.3200(2) 0.61328(19) 0.0256(6) Uani d . 1 1
N N3 0.5730(5) 0.1050(3) 0.1438(2) 0.0412(8) Uani d . 1 1
O O1 -0.1467(4) 0.11438(19) 0.45922(17) 0.0339(6) Uani d . 1 1
H H1B -0.1733 0.1016 0.5090 0.041 Uiso d R 1 1
H H1C -0.1861 0.0536 0.4129 0.041 Uiso d R 1 1
O O2 0.2720(5) -0.0069(2) 0.41562(18) 0.0471(7) Uani d . 1 1
O O3 0.1480(4) 0.07496(19) 0.31257(18) 0.0418(6) Uani d . 1 1
O O4 0.6732(3) -0.11028(18) 0.36908(16) 0.0277(5) Uani d . 1 1
O O5 0.4485(4) -0.21767(19) 0.40961(16) 0.0310(5) Uani d . 1 1
O O6 0.2079(4) -0.3696(2) 0.01024(17) 0.0415(7) Uani d . 1 1
O O7 0.3215(6) 0.1864(4) 0.0877(4) 0.1068(17) Uani d . 1 1
C C1 0.1273(5) 0.3160(3) 0.6970(2) 0.0335(8) Uani d . 1 1
H H1 0.0961 0.2468 0.7055 0.040 Uiso calc R 1 1
C C2 0.1356(6) 0.4113(3) 0.7728(3) 0.0395(9) Uani d . 1 1
H H2 0.1110 0.4055 0.8306 0.047 Uiso calc R 1 1
C C3 0.1805(5) 0.5134(3) 0.7608(3) 0.0379(9) Uani d . 1 1
H H3 0.1906 0.5777 0.8113 0.045 Uiso calc R 1 1
C C4 0.2113(5) 0.5209(3) 0.6723(3) 0.0302(8) Uani d . 1 1
C C5 0.2442(5) 0.6238(3) 0.6512(3) 0.0389(9) Uani d . 1 1
H H5 0.2512 0.6901 0.6989 0.047 Uiso calc R 1 1
C C6 0.2650(5) 0.6266(3) 0.5639(3) 0.0354(9) Uani d . 1 1
H H6 0.2835 0.6946 0.5520 0.042 Uiso calc R 1 1
C C7 0.2594(5) 0.5269(3) 0.4889(3) 0.0280(7) Uani d . 1 1
C C8 0.2825(5) 0.5265(3) 0.3975(3) 0.0344(8) Uani d . 1 1
H H8 0.3036 0.5930 0.3832 0.041 Uiso calc R 1 1
C C9 0.2738(5) 0.4277(3) 0.3292(3) 0.0339(8) Uani d . 1 1
H H9 0.2856 0.4259 0.2676 0.041 Uiso calc R 1 1
C C10 0.2471(5) 0.3294(3) 0.3533(2) 0.0296(7) Uani d . 1 1
H H10 0.2417 0.2626 0.3064 0.036 Uiso calc R 1 1
C C11 0.2319(4) 0.4239(2) 0.5073(2) 0.0228(7) Uani d . 1 1
C C12 0.2023(4) 0.4213(2) 0.6000(2) 0.0223(7) Uani d . 1 1
C C13 0.2116(5) -0.0060(3) 0.3308(2) 0.0262(7) Uani d . 1 1
C C14 0.2141(5) -0.1058(2) 0.2498(2) 0.0229(7) Uani d . 1 1
C C15 0.3450(5) -0.1789(2) 0.2610(2) 0.0207(6) Uani d . 1 1
C C16 0.3476(5) -0.2680(2) 0.1812(2) 0.0238(7) Uani d . 1 1
H H16 0.4364 -0.3163 0.1880 0.029 Uiso calc R 1 1
C C17 0.2172(5) -0.2837(3) 0.0925(2) 0.0277(7) Uani d . 1 1
C C18 0.0816(5) -0.2135(3) 0.0809(2) 0.0268(7) Uani d . 1 1
H H18 -0.0092 -0.2263 0.0215 0.032 Uiso calc R 1 1
C C19 0.0841(5) -0.1246(3) 0.1590(2) 0.0276(7) Uani d . 1 1
H H19 -0.0029 -0.0757 0.1511 0.033 Uiso calc R 1 1
C C20 0.4978(5) -0.1657(2) 0.3547(2) 0.0230(7) Uani d . 1 1
C C21 0.3610(5) -0.4325(3) 0.0102(2) 0.0298(8) Uani d . 1 1
C C22 0.3247(5) -0.5338(3) 0.0258(2) 0.0339(8) Uani d . 1 1
H H22 0.2064 -0.5559 0.0433 0.041 Uiso calc R 1 1
C C23 0.5343(5) -0.3973(3) -0.0154(3) 0.0343(8) Uani d . 1 1
H H23 0.5569 -0.3285 -0.0257 0.041 Uiso calc R 1 1
C C24 0.3942(7) 0.1347(4) 0.1389(3) 0.0517(11) Uani d . 1 1
H H24 0.3168 0.1143 0.1783 0.062 Uiso calc R 1 1
C C25 0.6430(8) 0.0433(5) 0.2069(5) 0.083(2) Uani d . 1 1
H H25A 0.5583 0.0445 0.2514 0.124 Uiso calc R 1 1
H H25B 0.7815 0.0765 0.2423 0.124 Uiso calc R 1 1
H H25C 0.6360 -0.0322 0.1694 0.124 Uiso calc R 1 1
C C26 0.7060(9) 0.1303(5) 0.0844(4) 0.0736(15) Uani d . 1 1
H H26A 0.6388 0.1654 0.0412 0.110 Uiso calc R 1 1
H H26B 0.7372 0.0626 0.0477 0.110 Uiso calc R 1 1
H H26C 0.8300 0.1795 0.1252 0.110 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 O1 . . 98.17(10)
O2 Cd1 N1 . . 129.62(9)
O1 Cd1 N1 . . 100.26(8)
O2 Cd1 N2 . . 158.99(9)
O1 Cd1 N2 . . 83.18(8)
N1 Cd1 N2 . . 70.07(9)
O2 Cd1 O5 . 2_656 88.87(9)
O1 Cd1 O5 . 2_656 153.56(8)
N1 Cd1 O5 . 2_656 94.53(8)
N2 Cd1 O5 . 2_656 81.44(9)
O2 Cd1 O4 . 2_656 79.86(8)
O1 Cd1 O4 . 2_656 102.10(8)
N1 Cd1 O4 . 2_656 139.32(8)
N2 Cd1 O4 . 2_656 79.37(8)
O5 Cd1 O4 2_656 2_656 53.92(7)
O2 Cd1 O3 . . 54.03(8)
O1 Cd1 O3 . . 84.67(9)
N1 Cd1 O3 . . 81.60(9)
N2 Cd1 O3 . . 146.47(9)
O5 Cd1 O3 2_656 . 119.33(9)
O4 Cd1 O3 2_656 . 133.86(8)
C10 N1 C11 . . 118.4(3)
C10 N1 Cd1 . . 124.7(2)
C11 N1 Cd1 . . 116.9(2)
C1 N2 C12 . . 118.6(3)
C1 N2 Cd1 . . 125.6(2)
C12 N2 Cd1 . . 115.3(2)
C24 N3 C25 . . 121.0(4)
C24 N3 C26 . . 122.2(4)
C25 N3 C26 . . 116.8(4)
Cd1 O1 H1B . . 108.1
Cd1 O1 H1C . . 108.1
H1B O1 H1C . . 107.4
C13 O2 Cd1 . . 95.7(2)
C13 O3 Cd1 . . 88.4(2)
C20 O4 Cd1 . 2_656 91.00(18)
C20 O5 Cd1 . 2_656 91.58(18)
C17 O6 C21 . . 119.2(2)
N2 C1 C2 . . 122.7(3)
N2 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C3 C2 C1 . . 119.0(4)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 119.9(3)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C3 C4 C12 . . 117.6(3)
C3 C4 C5 . . 123.6(3)
C12 C4 C5 . . 118.8(3)
C6 C5 C4 . . 121.5(3)
C6 C5 H5 . . 119.3
C4 C5 H5 . . 119.3
C5 C6 C7 . . 121.2(3)
C5 C6 H6 . . 119.4
C7 C6 H6 . . 119.4
C8 C7 C11 . . 117.9(3)
C8 C7 C6 . . 122.9(3)
C11 C7 C6 . . 119.2(3)
C9 C8 C7 . . 119.5(3)
C9 C8 H8 . . 120.3
C7 C8 H8 . . 120.3
C8 C9 C10 . . 119.1(3)
C8 C9 H9 . . 120.5
C10 C9 H9 . . 120.5
N1 C10 C9 . . 123.0(3)
N1 C10 H10 . . 118.5
C9 C10 H10 . . 118.5
N1 C11 C7 . . 122.1(3)
N1 C11 C12 . . 118.7(3)
C7 C11 C12 . . 119.2(3)
N2 C12 C4 . . 122.1(3)
N2 C12 C11 . . 117.9(3)
C4 C12 C11 . . 120.0(3)
O3 C13 O2 . . 121.8(3)
O3 C13 C14 . . 119.7(3)
O2 C13 C14 . . 118.5(3)
C15 C14 C19 . . 118.9(3)
C15 C14 C13 . . 122.3(3)
C19 C14 C13 . . 118.7(3)
C14 C15 C16 . . 119.8(3)
C14 C15 C20 . . 124.1(3)
C16 C15 C20 . . 116.0(3)
C17 C16 C15 . . 119.6(3)
C17 C16 H16 . . 120.2
C15 C16 H16 . . 120.2
C18 C17 O6 . . 115.2(3)
C18 C17 C16 . . 121.2(3)
O6 C17 C16 . . 123.6(3)
C19 C18 C17 . . 118.7(3)
C19 C18 H18 . . 120.6
C17 C18 H18 . . 120.6
C18 C19 C14 . . 121.7(3)
C18 C19 H19 . . 119.2
C14 C19 H19 . . 119.2
O4 C20 O5 . . 123.4(3)
O4 C20 C15 . . 117.6(3)
O5 C20 C15 . . 118.7(3)
C23 C21 C22 . . 121.6(3)
C23 C21 O6 . . 119.1(3)
C22 C21 O6 . . 118.9(3)
C21 C22 C23 . 2_645 119.6(3)
C21 C22 H22 . . 120.2
C23 C22 H22 2_645 . 120.2
C21 C23 C22 . 2_645 118.8(3)
C21 C23 H23 . . 120.6
C22 C23 H23 2_645 . 120.6
O7 C24 N3 . . 125.9(5)
O7 C24 H24 . . 117.0
N3 C24 H24 . . 117.0
N3 C25 H25A . . 109.5
N3 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
N3 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
N3 C26 H26A . . 109.5
N3 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
N3 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O2 . 2.318(2)
Cd1 O1 . 2.329(2)
Cd1 N1 . 2.355(3)
Cd1 N2 . 2.399(3)
Cd1 O5 2_656 2.429(2)
Cd1 O4 2_656 2.443(2)
Cd1 O3 . 2.475(3)
N1 C10 . 1.330(4)
N1 C11 . 1.353(4)
N2 C1 . 1.326(4)
N2 C12 . 1.363(4)
N3 C24 . 1.319(5)
N3 C25 . 1.435(5)
N3 C26 . 1.454(5)
O1 H1B . 0.8500
O1 H1C . 0.8500
O2 C13 . 1.250(4)
O3 C13 . 1.247(4)
O4 C20 . 1.253(4)
O4 Cd1 2_656 2.442(2)
O5 C20 . 1.255(4)
O5 Cd1 2_656 2.429(2)
O6 C17 . 1.382(4)
O6 C21 . 1.398(4)
O7 C24 . 1.213(5)
C1 C2 . 1.396(5)
C1 H1 . 0.9300
C2 C3 . 1.368(6)
C2 H2 . 0.9300
C3 C4 . 1.400(5)
C3 H3 . 0.9300
C4 C12 . 1.404(4)
C4 C5 . 1.434(5)
C5 C6 . 1.344(6)
C5 H5 . 0.9300
C6 C7 . 1.430(5)
C6 H6 . 0.9300
C7 C8 . 1.400(5)
C7 C11 . 1.412(4)
C8 C9 . 1.368(5)
C8 H8 . 0.9300
C9 C10 . 1.396(5)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.442(5)
C13 C14 . 1.495(4)
C14 C15 . 1.393(4)
C14 C19 . 1.398(4)
C15 C16 . 1.402(4)
C15 C20 . 1.516(4)
C16 C17 . 1.382(4)
C16 H16 . 0.9300
C17 C18 . 1.388(4)
C18 C19 . 1.375(4)
C18 H18 . 0.9300
C19 H19 . 0.9300
C21 C23 . 1.373(5)
C21 C22 . 1.376(5)
C22 C23 2_645 1.390(5)
C22 H22 . 0.9300
C23 C22 2_645 1.390(5)
C23 H23 . 0.9300
C24 H24 . 0.9300
C25 H25A . 0.9600
C25 H25B . 0.9600
C25 H25C . 0.9600
C26 H26A . 0.9600
C26 H26B . 0.9600
C26 H26C . 0.9600
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
O1 H1B O2 2_556 0.85 1.99 2.7853(2) 156
O1 H1C O4 1_455 0.85 2.03 2.7836(2) 147
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 N1 C10 . . 13.5(3)
O1 Cd1 N1 C10 . . -96.2(3)
N2 Cd1 N1 C10 . . -175.0(3)
O5 Cd1 N1 C10 2_656 . 105.8(3)
O4 Cd1 N1 C10 2_656 . 141.3(2)
O3 Cd1 N1 C10 . . -13.2(2)
O2 Cd1 N1 C11 . . -163.7(2)
O1 Cd1 N1 C11 . . 86.6(2)
N2 Cd1 N1 C11 . . 7.8(2)
O5 Cd1 N1 C11 2_656 . -71.4(2)
O4 Cd1 N1 C11 2_656 . -35.9(3)
O3 Cd1 N1 C11 . . 169.6(2)
O2 Cd1 N2 C1 . . -19.3(4)
O1 Cd1 N2 C1 . . 75.7(3)
N1 Cd1 N2 C1 . . 179.3(3)
O5 Cd1 N2 C1 2_656 . -82.7(3)
O4 Cd1 N2 C1 2_656 . -28.0(3)
O3 Cd1 N2 C1 . . 145.2(3)
O2 Cd1 N2 C12 . . 152.0(3)
O1 Cd1 N2 C12 . . -113.0(2)
N1 Cd1 N2 C12 . . -9.4(2)
O5 Cd1 N2 C12 2_656 . 88.6(2)
O4 Cd1 N2 C12 2_656 . 143.3(2)
O3 Cd1 N2 C12 . . -43.5(3)
O1 Cd1 O2 C13 . . 76.5(2)
N1 Cd1 O2 C13 . . -34.1(3)
N2 Cd1 O2 C13 . . 168.8(2)
O5 Cd1 O2 C13 2_656 . -129.0(2)
O4 Cd1 O2 C13 2_656 . 177.5(2)
O3 Cd1 O2 C13 . . -0.7(2)
O2 Cd1 O3 C13 . . 0.7(2)
O1 Cd1 O3 C13 . . -103.4(2)
N1 Cd1 O3 C13 . . 155.4(2)
N2 Cd1 O3 C13 . . -172.49(19)
O5 Cd1 O3 C13 2_656 . 64.9(2)
O4 Cd1 O3 C13 2_656 . -1.7(3)
C12 N2 C1 C2 . . -1.7(5)
Cd1 N2 C1 C2 . . 169.4(3)
N2 C1 C2 C3 . . 0.2(6)
C1 C2 C3 C4 . . 1.9(5)
C2 C3 C4 C12 . . -2.5(5)
C2 C3 C4 C5 . . 175.3(3)
C3 C4 C5 C6 . . -177.3(3)
C12 C4 C5 C6 . . 0.4(5)
C4 C5 C6 C7 . . -1.3(5)
C5 C6 C7 C8 . . -179.4(3)
C5 C6 C7 C11 . . -0.2(5)
C11 C7 C8 C9 . . 1.3(5)
C6 C7 C8 C9 . . -179.5(3)
C7 C8 C9 C10 . . -1.6(5)
C11 N1 C10 C9 . . 1.5(5)
Cd1 N1 C10 C9 . . -175.6(2)
C8 C9 C10 N1 . . 0.2(5)
C10 N1 C11 C7 . . -1.9(4)
Cd1 N1 C11 C7 . . 175.6(2)
C10 N1 C11 C12 . . 177.0(3)
Cd1 N1 C11 C12 . . -5.6(4)
C8 C7 C11 N1 . . 0.5(4)
C6 C7 C11 N1 . . -178.8(3)
C8 C7 C11 C12 . . -178.4(3)
C6 C7 C11 C12 . . 2.4(4)
C1 N2 C12 C4 . . 1.0(5)
Cd1 N2 C12 C4 . . -171.0(2)
C1 N2 C12 C11 . . -177.7(3)
Cd1 N2 C12 C11 . . 10.4(3)
C3 C4 C12 N2 . . 1.1(5)
C5 C4 C12 N2 . . -176.8(3)
C3 C4 C12 C11 . . 179.7(3)
C5 C4 C12 C11 . . 1.8(4)
N1 C11 C12 N2 . . -3.4(4)
C7 C11 C12 N2 . . 175.5(3)
N1 C11 C12 C4 . . 177.9(3)
C7 C11 C12 C4 . . -3.2(4)
Cd1 O3 C13 O2 . . -1.3(4)
Cd1 O3 C13 C14 . . 177.9(3)
Cd1 O2 C13 O3 . . 1.4(4)
Cd1 O2 C13 C14 . . -177.8(2)
O3 C13 C14 C15 . . 156.0(3)
O2 C13 C14 C15 . . -24.7(5)
O3 C13 C14 C19 . . -22.2(5)
O2 C13 C14 C19 . . 157.0(3)
C19 C14 C15 C16 . . 1.4(5)
C13 C14 C15 C16 . . -176.9(3)
C19 C14 C15 C20 . . 177.9(3)
C13 C14 C15 C20 . . -0.3(5)
C14 C15 C16 C17 . . -1.2(5)
C20 C15 C16 C17 . . -178.0(3)
C21 O6 C17 C18 . . 168.9(3)
C21 O6 C17 C16 . . -12.4(5)
C15 C16 C17 C18 . . -0.8(5)
C15 C16 C17 O6 . . -179.4(3)
O6 C17 C18 C19 . . -178.7(3)
C16 C17 C18 C19 . . 2.5(5)
C17 C18 C19 C14 . . -2.3(5)
C15 C14 C19 C18 . . 0.4(5)
C13 C14 C19 C18 . . 178.7(3)
Cd1 O4 C20 O5 2_656 . 2.6(3)
Cd1 O4 C20 C15 2_656 . -171.3(2)
Cd1 O5 C20 O4 2_656 . -2.7(3)
Cd1 O5 C20 C15 2_656 . 171.2(2)
C14 C15 C20 O4 . . -90.0(4)
C16 C15 C20 O4 . . 86.6(3)
C14 C15 C20 O5 . . 95.7(4)
C16 C15 C20 O5 . . -87.6(4)
C17 O6 C21 C23 . . -87.8(4)
C17 O6 C21 C22 . . 99.0(4)
C23 C21 C22 C23 . 2_645 -0.2(6)
O6 C21 C22 C23 . 2_645 172.9(3)
C22 C21 C23 C22 . 2_645 0.1(6)
O6 C21 C23 C22 . 2_645 -172.9(3)
C25 N3 C24 O7 . . -179.7(6)
C26 N3 C24 O7 . . -1.2(8)
