#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018119.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_2018119
loop_
_publ_author_name
'Wang, Jun'
'Tao, Jian-Qing'
'Xu, Xiao-Juan'
_publ_section_title
;
 Poly[(μ₃-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]:
 self assembly into a three-dimensional supramolecular framework based
 on [Cd(μ₃-benzene-1,4-diacetate)] double chains
;
_journal_coeditor_code           WQ3002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m173
_journal_page_last               m175
_journal_paper_doi               10.1107/S0108270111016507
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C8 H12 N6)]'
_chemical_formula_moiety         'C18 H20 Cd N6 O4'
_chemical_formula_sum            'C18 H20 Cd N6 O4'
_chemical_formula_weight         496.81
_chemical_name_systematic
;
Poly[(μ₃-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-1-
yl)butane]cadmium(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           SHELXL97
_cell_angle_alpha                66.198(2)
_cell_angle_beta                 87.9350(10)
_cell_angle_gamma                69.418(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7900(13)
_cell_length_b                   10.1129(13)
_cell_length_c                   11.2737(14)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.24
_cell_volume                     948.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4728
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_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)+(0.0462P)²+3.0742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3089
_reflns_number_total             3337
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3002.cif
_cod_data_source_block           I
_cod_database_code               2018119
_cod_database_fobs_code          2018119
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 1.13647(4) 0.33545(4) -0.34685(3) 0.02609(16) Uani d . 1 1 . .
O O1 1.2462(5) 0.3955(5) -0.2041(4) 0.0379(9) Uani d . 1 1 . .
O O2 1.3114(5) 0.1453(5) -0.1506(4) 0.0407(10) Uani d . 1 1 . .
O O3 1.0003(5) 0.3879(5) 0.4647(4) 0.0407(10) Uani d . 1 1 . .
O O4 1.0960(5) 0.1384(5) 0.5857(4) 0.0444(10) Uani d . 1 1 . .
N N1 0.9589(5) 0.2805(6) -0.2097(5) 0.0350(11) Uani d . 1 1 . .
N N2 0.7533(6) 0.2353(7) -0.1462(6) 0.0470(13) Uani d . 1 1 . .
N N3 0.8471(5) 0.1967(6) -0.0413(5) 0.0326(10) Uani d . 1 1 . .
N N4 0.4853(5) 0.3370(6) 0.3898(5) 0.0373(11) Uani d . 1 1 . .
N N5 0.5670(6) 0.3171(7) 0.4941(5) 0.0465(13) Uani d . 1 1 . .
N N6 0.3429(5) 0.3178(6) 0.5428(5) 0.0379(11) Uani d . 1 1 . .
C C1 1.3140(6) 0.2558(6) -0.1284(5) 0.0287(11) Uani d . 1 1 . .
C C2 1.3963(6) 0.2209(7) -0.0010(6) 0.0374(13) Uani d . 1 1 . .
H H2A 1.4760 0.1204 0.0290 0.045 Uiso calc R 1 1 . .
H H2B 1.4379 0.2992 -0.0144 0.045 Uiso calc R 1 1 . .
C C3 1.2904(6) 0.2204(7) 0.1007(5) 0.0313(11) Uani d . 1 1 . .
C C4 1.2872(8) 0.0828(7) 0.1955(7) 0.0500(17) Uani d . 1 1 . .
H H4 1.3551 -0.0112 0.2002 0.060 Uiso calc R 1 1 . .
C C5 1.1846(8) 0.0819(7) 0.2838(6) 0.0469(16) Uani d . 1 1 . .
H H5 1.1862 -0.0124 0.3478 0.056 Uiso calc R 1 1 . .
C C6 1.0797(6) 0.2198(6) 0.2780(5) 0.0300(11) Uani d . 1 1 . .
C C7 1.0819(7) 0.3571(7) 0.1822(6) 0.0367(13) Uani d . 1 1 . .
H H7 1.0122 0.4511 0.1757 0.044 Uiso calc R 1 1 . .
C C8 1.1855(7) 0.3577(7) 0.0957(6) 0.0381(13) Uani d . 1 1 . .
H H8 1.1848 0.4522 0.0328 0.046 Uiso calc R 1 1 . .
C C9 0.9692(6) 0.2208(7) 0.3754(5) 0.0322(12) Uani d . 1 1 . .
H H9A 0.9557 0.1221 0.4117 0.039 Uiso calc R 1 1 . .
H H9B 0.8751 0.3025 0.3322 0.039 Uiso calc R 1 1 . .
C C10 1.0257(6) 0.2482(6) 0.4835(5) 0.0282(11) Uani d . 1 1 . .
C C11 0.8269(7) 0.2828(8) -0.2443(6) 0.0404(14) Uani d . 1 1 . .
H H11 0.7910 0.3154 -0.3307 0.048 Uiso calc R 1 1 . .
C C12 0.9670(6) 0.2249(7) -0.0805(6) 0.0356(13) Uani d . 1 1 . .
H H12 1.0457 0.2082 -0.0254 0.043 Uiso calc R 1 1 . .
C C13 0.8052(7) 0.1402(7) 0.0923(6) 0.0360(13) Uani d . 1 1 . .
H H13A 0.8931 0.0822 0.1553 0.043 Uiso calc R 1 1 . .
H H13B 0.7539 0.0710 0.1011 0.043 Uiso calc R 1 1 . .
C C14 0.7072(6) 0.2754(6) 0.1201(5) 0.0303(11) Uani d . 1 1 . .
H H14A 0.6299 0.3440 0.0474 0.036 Uiso calc R 1 1 . .
H H14B 0.7647 0.3339 0.1261 0.036 Uiso calc R 1 1 . .
C C15 0.6369(6) 0.2250(7) 0.2463(5) 0.0329(12) Uani d . 1 1 . .
H H15A 0.5795 0.1657 0.2421 0.039 Uiso calc R 1 1 . .
H H15B 0.7128 0.1598 0.3204 0.039 Uiso calc R 1 1 . .
C C16 0.5390(7) 0.3689(8) 0.2622(6) 0.0434(15) Uani d . 1 1 . .
H H16A 0.5931 0.4368 0.2488 0.052 Uiso calc R 1 1 . .
H H16B 0.4552 0.4241 0.1949 0.052 Uiso calc R 1 1 . .
C C17 0.3527(7) 0.3373(8) 0.4202(6) 0.0413(14) Uani d . 1 1 . .
H H17 0.2781 0.3494 0.3635 0.050 Uiso calc R 1 1 . .
C C18 0.4756(7) 0.3075(8) 0.5830(6) 0.0410(14) Uani d . 1 1 . .
H H18 0.5006 0.2946 0.6668 0.049 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
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Cd1 N6 1_554 1_654 88.86(17) ?
O3 Cd1 O1 1_554 . 155.77(14) ?
N6 Cd1 O1 1_654 . 89.25(17) ?
O3 Cd1 N1 1_554 . 94.83(17) ?
N6 Cd1 N1 1_654 . 164.62(18) ?
O1 Cd1 N1 . . 93.34(16) ?
O3 Cd1 O3 1_554 2_765 68.99(16) ?
N6 Cd1 O3 1_654 2_765 98.41(17) ?
O1 Cd1 O3 . 2_765 87.43(14) ?
N1 Cd1 O3 . 2_765 96.85(16) ?
O3 Cd1 O2 1_554 . 149.26(14) ?
N6 Cd1 O2 1_654 . 85.30(17) ?
O1 Cd1 O2 . . 54.43(14) ?
N1 Cd1 O2 . . 83.91(17) ?
O3 Cd1 O2 2_765 . 141.74(13) ?
O3 Cd1 O4 1_554 1_554 52.98(14) ?
N6 Cd1 O4 1_654 1_554 88.75(17) ?
O1 Cd1 O4 . 1_554 151.09(14) ?
N1 Cd1 O4 . 1_554 81.66(15) ?
O3 Cd1 O4 2_765 1_554 121.38(14) ?
O2 Cd1 O4 . 1_554 96.67(14) ?
C1 O1 Cd1 . . 93.9(3) ?
C1 O2 Cd1 . . 88.6(3) ?
C10 O3 Cd1 . 1_556 97.9(3) ?
C10 O3 Cd1 . 2_765 150.5(4) ?
Cd1 O3 Cd1 1_556 2_765 111.01(16) ?
C10 O4 Cd1 . 1_556 87.9(3) ?
C12 N1 C11 . . 102.7(5) ?
C12 N1 Cd1 . . 129.7(4) ?
C11 N1 Cd1 . . 127.3(4) ?
C11 N2 N3 . . 102.3(5) ?
C12 N3 N2 . . 110.0(5) ?
C12 N3 C13 . . 129.4(5) ?
N2 N3 C13 . . 120.6(5) ?
C17 N4 N5 . . 110.0(5) ?
C17 N4 C16 . . 128.2(6) ?
N5 N4 C16 . . 121.5(5) ?
C18 N5 N4 . . 102.4(5) ?
C17 N6 C18 . . 103.1(5) ?
C17 N6 Cd1 . 1_456 128.5(4) ?
C18 N6 Cd1 . 1_456 127.8(4) ?
O2 C1 O1 . . 122.9(5) ?
O2 C1 C2 . . 119.0(5) ?
O1 C1 C2 . . 118.0(5) ?
C3 C2 C1 . . 109.1(5) ?
C3 C2 H2A . . 109.9 ?
C1 C2 H2A . . 109.9 ?
C3 C2 H2B . . 109.9 ?
C1 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
C4 C3 C8 . . 117.4(5) ?
C4 C3 C2 . . 121.1(5) ?
C8 C3 C2 . . 121.3(5) ?
C3 C4 C5 . . 121.3(6) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C6 C5 C4 . . 121.0(6) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C7 C6 C5 . . 117.7(5) ?
C7 C6 C9 . . 120.8(5) ?
C5 C6 C9 . . 121.5(5) ?
C6 C7 C8 . . 121.2(5) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C7 C8 C3 . . 121.4(5) ?
C7 C8 H8 . . 119.3 ?
C3 C8 H8 . . 119.3 ?
C6 C9 C10 . . 108.9(4) ?
C6 C9 H9A . . 109.9 ?
C10 C9 H9A . . 109.9 ?
C6 C9 H9B . . 109.9 ?
C10 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O4 C10 O3 . . 121.1(5) ?
O4 C10 C9 . . 121.0(5) ?
O3 C10 C9 . . 117.9(5) ?
N2 C11 N1 . . 114.8(6) ?
N2 C11 H11 . . 122.6 ?
N1 C11 H11 . . 122.6 ?
N3 C12 N1 . . 110.2(5) ?
N3 C12 H12 . . 124.9 ?
N1 C12 H12 . . 124.9 ?
N3 C13 C14 . . 110.5(5) ?
N3 C13 H13A . . 109.6 ?
C14 C13 H13A . . 109.6 ?
N3 C13 H13B . . 109.6 ?
C14 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C13 C14 C15 . . 113.2(5) ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14B . . 108.9 ?
C15 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 108.6(5) ?
C16 C15 H15A . . 110.0 ?
C14 C15 H15A . . 110.0 ?
C16 C15 H15B . . 110.0 ?
C14 C15 H15B . . 110.0 ?
H15A C15 H15B . . 108.4 ?
N4 C16 C15 . . 114.0(5) ?
N4 C16 H16A . . 108.7 ?
C15 C16 H16A . . 108.7 ?
N4 C16 H16B . . 108.7 ?
C15 C16 H16B . . 108.7 ?
H16A C16 H16B . . 107.6 ?
N6 C17 N4 . . 109.9(6) ?
N6 C17 H17 . . 125.1 ?
N4 C17 H17 . . 125.1 ?
N5 C18 N6 . . 114.6(6) ?
N5 C18 H18 . . 122.7 ?
N6 C18 H18 . . 122.7 ?
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 O3 1_554 2.317(4) ?
Cd1 N6 1_654 2.326(4) ?
Cd1 O1 . 2.342(4) ?
Cd1 N1 . 2.348(4) ?
Cd1 O3 2_765 2.425(4) ?
Cd1 O2 . 2.459(4) ?
Cd1 O4 1_554 2.551(4) ?
O1 C1 . 1.254(7) ?
O2 C1 . 1.248(7) ?
O3 C10 . 1.272(7) ?
O3 Cd1 1_556 2.317(4) ?
O3 Cd1 2_765 2.425(4) ?
O4 C10 . 1.233(7) ?
O4 Cd1 1_556 2.551(4) ?
N1 C12 . 1.327(8) ?
N1 C11 . 1.353(8) ?
N2 C11 . 1.315(8) ?
N2 N3 . 1.360(7) ?
N3 C12 . 1.324(7) ?
N3 C13 . 1.479(7) ?
N4 C17 . 1.330(8) ?
N4 N5 . 1.351(8) ?
N4 C16 . 1.463(7) ?
N5 C18 . 1.316(8) ?
N6 C17 . 1.320(8) ?
N6 C18 . 1.346(8) ?
N6 Cd1 1_456 2.326(4) ?
C1 C2 . 1.520(8) ?
C2 C3 . 1.516(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.382(9) ?
C3 C8 . 1.387(8) ?
C4 C5 . 1.388(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.380(8) ?
C6 C9 . 1.514(7) ?
C7 C8 . 1.381(9) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.516(8) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.513(8) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.532(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.512(8) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17 . 0.9300 ?
C18 H18 . 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
C16 H16A O1 2_765 0.97 2.60 3.563(8) 175.2
C13 H13B O2 2_755 0.97 2.34 3.288(7) 165.2
C7 H7 O1 2_765 0.93 2.55 3.380(7) 149.2
C2 H2A O2 2_855 0.97 2.59 3.552(8) 169.3
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
O3 Cd1 O1 C1 1_554 . . . -172.3(3) ?
N6 Cd1 O1 C1 1_654 . . . -86.8(3) ?
N1 Cd1 O1 C1 . . . . 78.1(3) ?
O3 Cd1 O1 C1 2_765 . . . 174.8(3) ?
O2 Cd1 O1 C1 . . . . -2.0(3) ?
O4 Cd1 O1 C1 1_554 . . . -0.7(5) ?
O3 Cd1 O2 C1 1_554 . . . 174.3(3) ?
N6 Cd1 O2 C1 1_654 . . . 94.5(3) ?
O1 Cd1 O2 C1 . . . . 2.0(3) ?
N1 Cd1 O2 C1 . . . . -96.5(3) ?
O3 Cd1 O2 C1 2_765 . . . -3.2(4) ?
O4 Cd1 O2 C1 1_554 . . . -177.4(3) ?
O3 Cd1 N1 C12 1_554 . . . 172.6(5) ?
N6 Cd1 N1 C12 1_654 . . . 69.2(9) ?
O1 Cd1 N1 C12 . . . . -30.2(5) ?
O3 Cd1 N1 C12 2_765 . . . -118.0(5) ?
O2 Cd1 N1 C12 . . . . 23.5(5) ?
O4 Cd1 N1 C12 1_554 . . . 121.1(5) ?
O3 Cd1 N1 C11 1_554 . . . 0.4(5) ?
N6 Cd1 N1 C11 1_654 . . . -103.1(8) ?
O1 Cd1 N1 C11 . . . . 157.6(5) ?
O3 Cd1 N1 C11 2_765 . . . 69.8(5) ?
O2 Cd1 N1 C11 . . . . -148.7(5) ?
O4 Cd1 N1 C11 1_554 . . . -51.1(5) ?
C11 N2 N3 C12 . . . . 1.2(7) ?
C11 N2 N3 C13 . . . . 178.3(5) ?
C17 N4 N5 C18 . . . . -0.4(7) ?
C16 N4 N5 C18 . . . . 173.8(6) ?
Cd1 O2 C1 O1 . . . . -3.6(5) ?
Cd1 O2 C1 C2 . . . . 173.2(4) ?
Cd1 O1 C1 O2 . . . . 3.8(5) ?
Cd1 O1 C1 C2 . . . . -173.0(4) ?
O2 C1 C2 C3 . . . . -92.1(6) ?
O1 C1 C2 C3 . . . . 84.9(6) ?
C1 C2 C3 C4 . . . . 101.1(7) ?
C1 C2 C3 C8 . . . . -73.7(7) ?
C8 C3 C4 C5 . . . . -1.2(11) ?
C2 C3 C4 C5 . . . . -176.1(7) ?
C3 C4 C5 C6 . . . . 1.3(12) ?
C4 C5 C6 C7 . . . . -0.5(10) ?
C4 C5 C6 C9 . . . . -178.7(7) ?
C5 C6 C7 C8 . . . . -0.5(9) ?
C9 C6 C7 C8 . . . . 177.7(6) ?
C6 C7 C8 C3 . . . . 0.7(10) ?
C4 C3 C8 C7 . . . . 0.1(9) ?
C2 C3 C8 C7 . . . . 175.1(6) ?
C7 C6 C9 C10 . . . . -81.9(7) ?
C5 C6 C9 C10 . . . . 96.3(6) ?
Cd1 O4 C10 O3 1_556 . . . -4.3(5) ?
Cd1 O4 C10 C9 1_556 . . . 174.6(4) ?
Cd1 O3 C10 O4 1_556 . . . 4.8(6) ?
Cd1 O3 C10 O4 2_765 . . . -163.3(5) ?
Cd1 O3 C10 C9 1_556 . . . -174.1(4) ?
Cd1 O3 C10 C9 2_765 . . . 17.8(10) ?
C6 C9 C10 O4 . . . . -94.4(6) ?
C6 C9 C10 O3 . . . . 84.5(6) ?
N3 N2 C11 N1 . . . . -1.4(8) ?
C12 N1 C11 N2 . . . . 1.0(8) ?
Cd1 N1 C11 N2 . . . . 174.9(4) ?
N2 N3 C12 N1 . . . . -0.7(7) ?
C13 N3 C12 N1 . . . . -177.4(5) ?
C11 N1 C12 N3 . . . . -0.2(7) ?
Cd1 N1 C12 N3 . . . . -173.8(4) ?
C12 N3 C13 C14 . . . . 95.7(7) ?
N2 N3 C13 C14 . . . . -80.8(6) ?
N3 C13 C14 C15 . . . . 169.5(5) ?
C13 C14 C15 C16 . . . . -178.6(5) ?
C17 N4 C16 C15 . . . . -102.8(7) ?
N5 N4 C16 C15 . . . . 84.0(7) ?
C14 C15 C16 N4 . . . . -169.9(5) ?
C18 N6 C17 N4 . . . . 0.6(7) ?
Cd1 N6 C17 N4 1_456 . . . 172.1(4) ?
N5 N4 C17 N6 . . . . -0.1(7) ?
C16 N4 C17 N6 . . . . -173.9(6) ?
N4 N5 C18 N6 . . . . 0.8(7) ?
C17 N6 C18 N5 . . . . -0.9(8) ?
Cd1 N6 C18 N5 1_456 . . . -172.5(4) ?
