#------------------------------------------------------------------------------
#$Date: 2016-11-06 05:42:21 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020585.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_2020585
loop_
_publ_author_name
'Hasi, Qi-Meige'
'Fan, Yan'
'Hou, Chen'
'Yao, Xiao-Qiang'
'Liu, Jia-Cheng'
_publ_section_title
;
 Two new two-dimensional coordination polymers based on isophthalate and a
 flexible N-donor ligand containing benzimidazole and pyridine
 rings: synthesis, crystal structures and a solid-state UV--Vis study
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              724
_journal_page_last               729
_journal_paper_doi               10.1107/S2053229616012912
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C34 H28 N6 O2)0.5 (C8 H4 O4) (H2 O)]'
_chemical_formula_moiety         'C25 H20 Cd N3 O6'
_chemical_formula_sum            'C25 H20 Cd N3 O6'
_chemical_formula_weight         570.84
_chemical_name_systematic
Poly[diaqua(μ₄-1,4-bis{[1-(pyridin-3-ylmethyl)-1H-benz[d]imidazol-2-yl]methoxy}benzene)bis(μ₂-isophthalato)dicadmium(II)]
_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                108.408(10)
_cell_angle_beta                 99.712(8)
_cell_angle_gamma                96.218(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9608(8)
_cell_length_b                   10.5480(10)
_cell_length_c                   11.1137(13)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    294.77(10)
_cell_measurement_theta_max      26.7370
_cell_measurement_theta_min      3.3060
_cell_volume                     1075.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics    'PROGRAM FOR ARTWORK?'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294.77(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6926
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0415
_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)+(0.0215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3581
_reflns_number_total             4225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3037sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020584--2020585.cif.'
_cod_original_cell_volume        1075.63(18)
_cod_database_code               2020585
_cod_database_fobs_code          2020585
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 0.20027(3) 0.47447(3) -0.34838(3) 0.02585(11) Uani d . 1 1
O O1 0.2938(3) 0.3056(3) -0.3109(3) 0.0324(7) Uani d . 1 1
O O2 0.0964(3) 0.1703(3) -0.3308(4) 0.0509(9) Uani d . 1 1
O O3 0.1638(3) -0.3079(3) -0.3392(3) 0.0295(7) Uani d . 1 1
O O4 0.3703(3) -0.3291(3) -0.2447(3) 0.0326(7) Uani d . 1 1
O O5 0.3495(3) 0.7442(3) 0.4431(3) 0.0336(7) Uani d . 1 1
O O6 -0.0197(3) 0.3582(3) -0.4081(3) 0.0359(7) Uani d D 1 1
H H6A -0.062(7) 0.348(5) -0.486(3) 0.16(4) Uiso d D 1 1
H H6B -0.008(4) 0.284(2) -0.395(4) 0.040(14) Uiso d D 1 1
N N1 0.1777(4) 0.5373(3) -0.1233(3) 0.0315(8) Uani d . 1 1
N N2 0.3224(3) 0.4441(3) 0.2666(3) 0.0258(7) Uani d . 1 1
N N3 0.2603(3) 0.4284(3) 0.4456(3) 0.0235(7) Uani d . 1 1
C C1 0.2243(4) 0.2018(4) -0.3023(4) 0.0313(10) Uani d . 1 1
C C2 0.3073(4) 0.1123(4) -0.2493(4) 0.0268(9) Uani d . 1 1
C C3 0.2554(4) -0.0238(4) -0.2775(4) 0.0266(9) Uani d . 1 1
H H3 0.1655 -0.0596 -0.3250 0.032 Uiso calc R 1 1
C C4 0.3364(4) -0.1067(4) -0.2356(4) 0.0260(9) Uani d . 1 1
C C5 0.4687(4) -0.0521(4) -0.1616(4) 0.0311(10) Uani d . 1 1
H H5 0.5233 -0.1077 -0.1334 0.037 Uiso calc R 1 1
C C6 0.5207(4) 0.0836(4) -0.1294(4) 0.0389(11) Uani d . 1 1
H H6 0.6089 0.1203 -0.0780 0.047 Uiso calc R 1 1
C C7 0.4395(4) 0.1646(4) -0.1747(4) 0.0324(10) Uani d . 1 1
H H7 0.4747 0.2559 -0.1545 0.039 Uiso calc R 1 1
C C8 0.2878(4) -0.2566(4) -0.2744(4) 0.0260(9) Uani d . 1 1
C C9 0.0959(4) 0.6216(4) -0.0742(4) 0.0358(11) Uani d . 1 1
H H9 0.0359 0.6496 -0.1305 0.043 Uiso calc R 1 1
C C10 0.0956(4) 0.6697(5) 0.0562(4) 0.0394(11) Uani d . 1 1
H H10 0.0360 0.7283 0.0868 0.047 Uiso calc R 1 1
C C11 0.1849(4) 0.6298(4) 0.1410(4) 0.0345(10) Uani d . 1 1
H H11 0.1854 0.6598 0.2293 0.041 Uiso calc R 1 1
C C12 0.2741(4) 0.5438(4) 0.0918(4) 0.0273(9) Uani d . 1 1
C C13 0.2656(4) 0.4996(4) -0.0396(4) 0.0308(10) Uani d . 1 1
H H13 0.3236 0.4405 -0.0730 0.037 Uiso calc R 1 1
C C14 0.3811(4) 0.5007(4) 0.1793(4) 0.0302(9) Uani d . 1 1
H H14A 0.4253 0.4337 0.1255 0.036 Uiso calc R 1 1
H H14B 0.4517 0.5788 0.2305 0.036 Uiso calc R 1 1
C C15 0.2469(4) 0.3161(4) 0.2318(4) 0.0268(9) Uani d . 1 1
C C16 0.2170(4) 0.2077(4) 0.1144(4) 0.0357(11) Uani d . 1 1
H H16 0.2433 0.2153 0.0402 0.043 Uiso calc R 1 1
C C17 0.1458(4) 0.0886(4) 0.1157(4) 0.0379(11) Uani d . 1 1
H H17 0.1255 0.0127 0.0405 0.045 Uiso calc R 1 1
C C18 0.1037(4) 0.0781(4) 0.2256(4) 0.0368(11) Uani d . 1 1
H H18 0.0543 -0.0038 0.2213 0.044 Uiso calc R 1 1
C C19 0.1330(4) 0.1862(4) 0.3412(4) 0.0308(10) Uani d . 1 1
H H19 0.1047 0.1787 0.4146 0.037 Uiso calc R 1 1
C C20 0.2067(4) 0.3067(4) 0.3427(4) 0.0243(9) Uani d . 1 1
C C21 0.3293(4) 0.5069(4) 0.3958(4) 0.0225(8) Uani d . 1 1
C C22 0.4179(4) 0.6411(4) 0.4678(4) 0.0263(9) Uani d . 1 1
H H22A 0.4369 0.6558 0.5601 0.032 Uiso calc R 1 1
H H22B 0.5053 0.6439 0.4404 0.032 Uiso calc R 1 1
C C23 0.4289(4) 0.8712(4) 0.4739(4) 0.0236(8) Uani d . 1 1
C C24 0.3670(4) 0.9621(4) 0.4287(4) 0.0321(10) Uani d . 1 1
H H24 0.2766 0.9367 0.3804 0.039 Uiso calc R 1 1
C C25 0.5623(4) 0.9090(4) 0.5457(4) 0.0311(10) Uani d . 1 1
H H25 0.6048 0.8480 0.5770 0.037 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
O1 Cd1 O6 . . 94.39(10)
O1 Cd1 O3 . 1_565 161.92(9)
O6 Cd1 O3 . 1_565 101.68(10)
O1 Cd1 O4 . 1_565 105.99(9)
O6 Cd1 O4 . 1_565 153.74(10)
O3 Cd1 O4 1_565 1_565 56.27(8)
O1 Cd1 N3 . 1_554 92.97(10)
O6 Cd1 N3 . 1_554 100.65(11)
O3 Cd1 N3 1_565 1_554 92.15(10)
O4 Cd1 N3 1_565 1_554 94.74(11)
O1 Cd1 N1 . . 84.84(11)
O6 Cd1 N1 . . 88.41(12)
O3 Cd1 N1 1_565 . 87.36(11)
O4 Cd1 N1 1_565 . 77.38(11)
N3 Cd1 N1 1_554 . 170.83(11)
O1 Cd1 C8 . 1_565 133.70(11)
O6 Cd1 C8 . 1_565 128.85(11)
O3 Cd1 C8 1_565 1_565 28.47(10)
O4 Cd1 C8 1_565 1_565 27.79(10)
N3 Cd1 C8 1_554 1_565 94.00(11)
N1 Cd1 C8 . 1_565 81.23(12)
C1 O1 Cd1 . . 123.5(3)
C8 O3 Cd1 . 1_545 91.2(2)
C8 O4 Cd1 . 1_545 90.9(2)
C23 O5 C22 . . 117.4(3)
Cd1 O6 H6A . . 115(5)
Cd1 O6 H6B . . 102(3)
H6A O6 H6B . . 114.9(19)
C9 N1 C13 . . 117.5(4)
C9 N1 Cd1 . . 123.2(3)
C13 N1 Cd1 . . 118.7(3)
C21 N2 C15 . . 107.3(3)
C21 N2 C14 . . 127.2(3)
C15 N2 C14 . . 125.5(3)
C21 N3 C20 . . 105.5(3)
C21 N3 Cd1 . 1_556 131.6(3)
C20 N3 Cd1 . 1_556 122.4(3)
O2 C1 O1 . . 125.8(4)
O2 C1 C2 . . 118.4(4)
O1 C1 C2 . . 115.8(4)
C7 C2 C3 . . 118.7(3)
C7 C2 C1 . . 119.9(4)
C3 C2 C1 . . 121.3(3)
C4 C3 C2 . . 120.6(3)
C4 C3 H3 . . 119.7
C2 C3 H3 . . 119.7
C3 C4 C5 . . 119.5(4)
C3 C4 C8 . . 121.8(3)
C5 C4 C8 . . 118.6(3)
C6 C5 C4 . . 120.8(4)
C6 C5 H5 . . 119.6
C4 C5 H5 . . 119.6
C5 C6 C7 . . 119.0(4)
C5 C6 H6 . . 120.5
C7 C6 H6 . . 120.5
C2 C7 C6 . . 121.3(4)
C2 C7 H7 . . 119.3
C6 C7 H7 . . 119.3
O4 C8 O3 . . 121.6(4)
O4 C8 C4 . . 119.1(3)
O3 C8 C4 . . 119.3(3)
O4 C8 Cd1 . 1_545 61.3(2)
O3 C8 Cd1 . 1_545 60.28(19)
C4 C8 Cd1 . 1_545 179.0(3)
N1 C9 C10 . . 123.1(4)
N1 C9 H9 . . 118.5
C10 C9 H9 . . 118.5
C9 C10 C11 . . 119.1(4)
C9 C10 H10 . . 120.5
C11 C10 H10 . . 120.5
C10 C11 C12 . . 118.7(4)
C10 C11 H11 . . 120.6
C12 C11 H11 . . 120.6
C13 C12 C11 . . 118.0(4)
C13 C12 C14 . . 119.8(4)
C11 C12 C14 . . 122.2(4)
N1 C13 C12 . . 123.6(4)
N1 C13 H13 . . 118.2
C12 C13 H13 . . 118.2
N2 C14 C12 . . 113.3(3)
N2 C14 H14A . . 108.9
C12 C14 H14A . . 108.9
N2 C14 H14B . . 108.9
C12 C14 H14B . . 108.9
H14A C14 H14B . . 107.7
N2 C15 C20 . . 106.3(3)
N2 C15 C16 . . 130.8(4)
C20 C15 C16 . . 122.8(4)
C17 C16 C15 . . 115.6(4)
C17 C16 H16 . . 122.2
C15 C16 H16 . . 122.2
C16 C17 C18 . . 122.2(4)
C16 C17 H17 . . 118.9
C18 C17 H17 . . 118.9
C19 C18 C17 . . 121.8(4)
C19 C18 H18 . . 119.1
C17 C18 H18 . . 119.1
C18 C19 C20 . . 116.9(4)
C18 C19 H19 . . 121.5
C20 C19 H19 . . 121.5
C15 C20 C19 . . 120.6(4)
C15 C20 N3 . . 109.0(4)
C19 C20 N3 . . 130.3(4)
N3 C21 N2 . . 111.9(3)
N3 C21 C22 . . 126.8(4)
N2 C21 C22 . . 121.0(4)
O5 C22 C21 . . 109.4(3)
O5 C22 H22A . . 109.8
C21 C22 H22A . . 109.8
O5 C22 H22B . . 109.8
C21 C22 H22B . . 109.8
H22A C22 H22B . . 108.2
C24 C23 C25 . . 119.7(4)
C24 C23 O5 . . 116.3(3)
C25 C23 O5 . . 124.0(3)
C23 C24 C25 . 2_676 120.6(4)
C23 C24 H24 . . 119.7
C25 C24 H24 2_676 . 119.7
C23 C25 C24 . 2_676 119.7(4)
C23 C25 H25 . . 120.1
C24 C25 H25 2_676 . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.216(3)
Cd1 O6 . 2.271(3)
Cd1 O3 1_565 2.336(3)
Cd1 O4 1_565 2.359(3)
Cd1 N3 1_554 2.379(3)
Cd1 N1 . 2.434(3)
Cd1 C8 1_565 2.689(4)
O1 C1 . 1.270(5)
O2 C1 . 1.241(5)
O3 C8 . 1.283(5)
O3 Cd1 1_545 2.336(3)
O4 C8 . 1.254(4)
O4 Cd1 1_545 2.359(3)
O5 C23 . 1.389(4)
O5 C22 . 1.416(4)
O6 H6A . 0.863(10)
O6 H6B . 0.861(10)
N1 C9 . 1.323(5)
N1 C13 . 1.351(5)
N2 C21 . 1.364(5)
N2 C15 . 1.375(5)
N2 C14 . 1.456(5)
N3 C21 . 1.326(5)
N3 C20 . 1.400(5)
N3 Cd1 1_556 2.379(3)
C1 C2 . 1.508(5)
C2 C7 . 1.383(5)
C2 C3 . 1.389(5)
C3 C4 . 1.384(5)
C3 H3 . 0.9300
C4 C5 . 1.385(5)
C4 C8 . 1.501(5)
C5 C6 . 1.378(6)
C5 H5 . 0.9300
C6 C7 . 1.387(5)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 Cd1 1_545 2.689(4)
C9 C10 . 1.377(6)
C9 H9 . 0.9300
C10 C11 . 1.380(5)
C10 H10 . 0.9300
C11 C12 . 1.392(5)
C11 H11 . 0.9300
C12 C13 . 1.370(5)
C12 C14 . 1.524(5)
C13 H13 . 0.9300
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C20 . 1.387(6)
C15 C16 . 1.397(5)
C16 C17 . 1.380(6)
C16 H16 . 0.9300
C17 C18 . 1.388(7)
C17 H17 . 0.9300
C18 C19 . 1.383(5)
C18 H18 . 0.9300
C19 C20 . 1.391(6)
C19 H19 . 0.9300
C21 C22 . 1.483(5)
C22 H22A . 0.9700
C22 H22B . 0.9700
C23 C24 . 1.371(5)
C23 C25 . 1.374(5)
C24 C25 2_676 1.380(6)
C24 H24 . 0.9300
C25 C24 2_676 1.380(6)
C25 H25 . 0.9300
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
O6 Cd1 O1 C1 . . -13.3(3)
O3 Cd1 O1 C1 1_565 . 139.5(4)
O4 Cd1 O1 C1 1_565 . 150.0(3)
N3 Cd1 O1 C1 1_554 . -114.3(3)
N1 Cd1 O1 C1 . . 74.7(3)
C8 Cd1 O1 C1 1_565 . 147.3(3)
O1 Cd1 N1 C9 . . -163.7(3)
O6 Cd1 N1 C9 . . -69.1(3)
O3 Cd1 N1 C9 1_565 . 32.7(3)
O4 Cd1 N1 C9 1_565 . 88.6(3)
N3 Cd1 N1 C9 1_554 . 119.8(6)
C8 Cd1 N1 C9 1_565 . 60.6(3)
O1 Cd1 N1 C13 . . 25.6(3)
O6 Cd1 N1 C13 . . 120.1(3)
O3 Cd1 N1 C13 1_565 . -138.1(3)
O4 Cd1 N1 C13 1_565 . -82.1(3)
N3 Cd1 N1 C13 1_554 . -51.0(8)
C8 Cd1 N1 C13 1_565 . -110.1(3)
Cd1 O1 C1 O2 . . 10.6(6)
Cd1 O1 C1 C2 . . -167.8(2)
O2 C1 C2 C7 . . -156.8(4)
O1 C1 C2 C7 . . 21.7(6)
O2 C1 C2 C3 . . 25.4(6)
O1 C1 C2 C3 . . -156.1(4)
C7 C2 C3 C4 . . -2.3(6)
C1 C2 C3 C4 . . 175.5(4)
C2 C3 C4 C5 . . 1.9(6)
C2 C3 C4 C8 . . -174.5(4)
C3 C4 C5 C6 . . 0.0(7)
C8 C4 C5 C6 . . 176.6(4)
C4 C5 C6 C7 . . -1.5(7)
C3 C2 C7 C6 . . 0.7(7)
C1 C2 C7 C6 . . -177.1(4)
C5 C6 C7 C2 . . 1.2(7)
Cd1 O4 C8 O3 1_545 . -0.3(4)
Cd1 O4 C8 C4 1_545 . -178.9(3)
Cd1 O3 C8 O4 1_545 . 0.3(4)
Cd1 O3 C8 C4 1_545 . 178.9(3)
C3 C4 C8 O4 . . 172.8(4)
C5 C4 C8 O4 . . -3.6(6)
C3 C4 C8 O3 . . -5.8(6)
C5 C4 C8 O3 . . 177.7(4)
C3 C4 C8 Cd1 . 1_545 59(16)
C5 C4 C8 Cd1 . 1_545 -117(16)
C13 N1 C9 C10 . . -1.1(7)
Cd1 N1 C9 C10 . . -171.9(3)
N1 C9 C10 C11 . . 0.5(7)
C9 C10 C11 C12 . . 1.1(7)
C10 C11 C12 C13 . . -2.0(6)
C10 C11 C12 C14 . . 176.7(4)
C9 N1 C13 C12 . . 0.1(6)
Cd1 N1 C13 C12 . . 171.3(3)
C11 C12 C13 N1 . . 1.5(6)
C14 C12 C13 N1 . . -177.3(4)
C21 N2 C14 C12 . . -102.6(4)
C15 N2 C14 C12 . . 76.2(5)
C13 C12 C14 N2 . . -128.7(4)
C11 C12 C14 N2 . . 52.6(5)
C21 N2 C15 C20 . . 1.5(4)
C14 N2 C15 C20 . . -177.5(3)
C21 N2 C15 C16 . . -175.2(4)
C14 N2 C15 C16 . . 5.9(6)
N2 C15 C16 C17 . . 175.3(4)
C20 C15 C16 C17 . . -0.9(6)
C15 C16 C17 C18 . . 1.6(6)
C16 C17 C18 C19 . . -1.3(6)
C17 C18 C19 C20 . . 0.2(6)
N2 C15 C20 C19 . . -177.1(3)
C16 C15 C20 C19 . . -0.2(6)
N2 C15 C20 N3 . . -1.1(4)
C16 C15 C20 N3 . . 175.8(3)
C18 C19 C20 C15 . . 0.5(5)
C18 C19 C20 N3 . . -174.5(4)
C21 N3 C20 C15 . . 0.4(4)
Cd1 N3 C20 C15 1_556 . 172.8(2)
C21 N3 C20 C19 . . 175.8(4)
Cd1 N3 C20 C19 1_556 . -11.7(5)
C20 N3 C21 N2 . . 0.6(4)
Cd1 N3 C21 N2 1_556 . -170.9(2)
C20 N3 C21 C22 . . -172.9(3)
Cd1 N3 C21 C22 1_556 . 15.6(6)
C15 N2 C21 N3 . . -1.3(4)
C14 N2 C21 N3 . . 177.6(3)
C15 N2 C21 C22 . . 172.6(3)
C14 N2 C21 C22 . . -8.5(5)
C23 O5 C22 C21 . . -163.7(3)
N3 C21 C22 O5 . . -107.2(4)
N2 C21 C22 O5 . . 79.8(4)
C22 O5 C23 C24 . . 168.9(4)
C22 O5 C23 C25 . . -11.4(6)
C25 C23 C24 C25 . 2_676 0.3(7)
O5 C23 C24 C25 . 2_676 -180.0(4)
C24 C23 C25 C24 . 2_676 -0.3(7)
O5 C23 C25 C24 . 2_676 -180.0(4)
