#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/04/2220479.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_2220479
loop_
_publ_author_name
'Hu, Hongping'
_publ_section_title
catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato]
_journal_coeditor_code           EZ2152
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_paper_doi               10.1107/S1600536808041913
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H14 Cd N2 O5'
_chemical_formula_sum            'C20 H14 Cd N2 O5'
_chemical_formula_weight         474.74
_chemical_name_systematic
;
catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-
dicarboxylato]
;
_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
_cell_angle_alpha                104.6310(8)
_cell_angle_beta                 104.0390(9)
_cell_angle_gamma                101.8920(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1831(5)
_cell_length_b                   9.6550(6)
_cell_length_c                   11.3600(7)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.6
_cell_volume                     906.28(9)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.943
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5387
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3428
_reflns_number_total             3939
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ez2152.cif
_cod_data_source_block           I
_cod_database_code               2220479
_cod_database_fobs_code          2220479
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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.95793(3) 0.18405(3) 0.35302(2) 0.02519(9) Uani d . 1 . .
O O1 1.0863(3) -0.0176(3) 0.3642(3) 0.0414(6) Uani d . 1 . .
O O2 1.2261(3) 0.2183(3) 0.4339(3) 0.0405(6) Uani d . 1 . .
O O3 0.9956(3) 0.2355(3) 0.1778(2) 0.0359(6) Uani d . 1 . .
O O4 1.0395(3) 0.4563(3) 0.3186(2) 0.0391(6) Uani d . 1 . .
O O5 0.9890(4) 0.2639(4) 0.5669(3) 0.0405(7) Uani d . 1 . .
N N1 0.7280(3) 0.2663(3) 0.3305(3) 0.0303(6) Uani d . 1 . .
N N2 0.7334(3) -0.0205(3) 0.2344(3) 0.0325(7) Uani d . 1 . .
C C1 1.2161(4) 0.0827(4) 0.4162(3) 0.0309(8) Uani d . 1 . .
C C2 1.3631(4) 0.0395(4) 0.4593(3) 0.0301(7) Uani d . 1 . .
C C3 1.4937(4) 0.1431(4) 0.5520(4) 0.0380(9) Uani d . 1 . .
H H3 1.4903 0.2399 0.5871 0.046 Uiso calc R 1 . .
C C4 1.3706(4) -0.1043(4) 0.4069(4) 0.0374(9) Uani d . 1 . .
H H4 1.2838 -0.1749 0.3439 0.045 Uiso calc R 1 . .
C C5 1.0181(4) 0.3738(4) 0.2075(3) 0.0300(7) Uani d . 1 . .
C C6 1.0122(4) 0.4413(4) 0.1011(3) 0.0291(7) Uani d . 1 . .
C C7 1.0364(5) 0.3674(4) -0.0097(3) 0.0373(9) Uani d . 1 . .
H H7 1.0609 0.2775 -0.0170 0.045 Uiso calc R 1 . .
C C8 0.9751(5) 0.5750(4) 0.1105(4) 0.0398(9) Uani d . 1 . .
H H8 0.9580 0.6262 0.1847 0.048 Uiso calc R 1 . .
C C9 0.7232(5) 0.4041(4) 0.3839(4) 0.0401(9) Uani d . 1 . .
H H9 0.8158 0.4753 0.4379 0.048 Uiso calc R 1 . .
C C10 0.5850(5) 0.4462(5) 0.3622(4) 0.0499(11) Uani d . 1 . .
H H10 0.5859 0.5431 0.4027 0.060 Uiso calc R 1 . .
C C11 0.4501(5) 0.3451(5) 0.2821(4) 0.0499(11) Uani d . 1 . .
H H11 0.3579 0.3728 0.2663 0.060 Uiso calc R 1 . .
C C12 0.4487(4) 0.1981(4) 0.2224(4) 0.0362(8) Uani d . 1 . .
C C13 0.3116(4) 0.0852(5) 0.1363(4) 0.0475(10) Uani d . 1 . .
H H13 0.2174 0.1088 0.1161 0.057 Uiso calc R 1 . .
C C14 0.3154(4) -0.0539(5) 0.0839(4) 0.0476(10) Uani d . 1 . .
H H14 0.2250 -0.1247 0.0258 0.057 Uiso calc R 1 . .
C C15 0.4574(4) -0.0949(4) 0.1162(4) 0.0418(9) Uani d . 1 . .
C C16 0.4649(5) -0.2426(5) 0.0711(5) 0.0592(13) Uani d . 1 . .
H H16 0.3758 -0.3178 0.0162 0.071 Uiso calc R 1 . .
C C17 0.6024(6) -0.2744(5) 0.1081(6) 0.0740(17) Uani d . 1 . .
H H17 0.6083 -0.3716 0.0795 0.089 Uiso calc R 1 . .
C C18 0.7343(5) -0.1603(4) 0.1893(4) 0.0507(11) Uani d . 1 . .
H H18 0.8282 -0.1835 0.2131 0.061 Uiso calc R 1 . .
C C19 0.5959(4) 0.0121(4) 0.1992(3) 0.0295(7) Uani d . 1 . .
C C20 0.5924(4) 0.1633(4) 0.2516(3) 0.0274(7) Uani d . 1 . .
H H5A 0.958(5) 0.200(4) 0.596(4) 0.032(11) Uiso d . 1 . .
H H5B 0.960(5) 0.327(4) 0.596(4) 0.035(13) Uiso d . 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'
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'
H H 0.0000 0.0000 '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 O5 . . 149.20(11) ?
O3 Cd1 O2 . . 89.18(9) ?
O5 Cd1 O2 . . 80.46(10) ?
O3 Cd1 N2 . . 93.93(10) ?
O5 Cd1 N2 . . 113.58(11) ?
O2 Cd1 N2 . . 136.37(9) ?
O3 Cd1 N1 . . 92.49(10) ?
O5 Cd1 N1 . . 84.71(10) ?
O2 Cd1 N1 . . 153.45(10) ?
N2 Cd1 N1 . . 69.96(9) ?
O3 Cd1 O1 . . 102.64(9) ?
O5 Cd1 O1 . . 94.69(10) ?
O2 Cd1 O1 . . 54.27(9) ?
N2 Cd1 O1 . . 82.74(9) ?
N1 Cd1 O1 . . 149.65(9) ?
C1 O1 Cd1 . . 88.0(2) ?
C1 O2 Cd1 . . 95.7(2) ?
C5 O3 Cd1 . . 103.3(2) ?
Cd1 O5 H5A . . 116(3) ?
Cd1 O5 H5B . . 122(3) ?
H5A O5 H5B . . 104(4) ?
C9 N1 C20 . . 118.2(3) ?
C9 N1 Cd1 . . 125.8(2) ?
C20 N1 Cd1 . . 116.0(2) ?
C18 N2 C19 . . 117.8(3) ?
C18 N2 Cd1 . . 125.2(3) ?
C19 N2 Cd1 . . 116.6(2) ?
O2 C1 O1 . . 122.0(3) ?
O2 C1 C2 . . 118.5(3) ?
O1 C1 C2 . . 119.5(3) ?
C3 C2 C4 . . 118.9(3) ?
C3 C2 C1 . . 120.2(3) ?
C4 C2 C1 . . 120.9(3) ?
C2 C3 C4 . 2_856 120.7(3) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 2_856 . 119.6 ?
C3 C4 C2 2_856 . 120.3(3) ?
C3 C4 H4 2_856 . 119.8 ?
C2 C4 H4 . . 119.8 ?
O3 C5 O4 . . 123.6(3) ?
O3 C5 C6 . . 117.0(3) ?
O4 C5 C6 . . 119.3(3) ?
C7 C6 C8 . . 118.9(3) ?
C7 C6 C5 . . 120.3(3) ?
C8 C6 C5 . . 120.8(3) ?
C6 C7 C8 . 2_765 121.0(3) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 2_765 . 119.5 ?
C7 C8 C6 2_765 . 120.1(3) ?
C7 C8 H8 2_765 . 119.9 ?
C6 C8 H8 . . 119.9 ?
N1 C9 C10 . . 122.7(4) ?
N1 C9 H9 . . 118.6 ?
C10 C9 H9 . . 118.6 ?
C11 C10 C9 . . 119.5(4) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 120.2(4) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C20 . . 117.0(3) ?
C11 C12 C13 . . 123.6(3) ?
C20 C12 C13 . . 119.4(3) ?
C14 C13 C12 . . 121.4(4) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 120.6(4) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C19 C15 C16 . . 116.9(4) ?
C19 C15 C14 . . 120.3(4) ?
C16 C15 C14 . . 122.8(4) ?
C17 C16 C15 . . 119.8(4) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.2(4) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
N2 C18 C17 . . 123.4(4) ?
N2 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
N2 C19 C15 . . 122.9(3) ?
N2 C19 C20 . . 118.2(3) ?
C15 C19 C20 . . 118.9(3) ?
N1 C20 C12 . . 122.4(3) ?
N1 C20 C19 . . 118.2(3) ?
C12 C20 C19 . . 119.3(3) ?
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 . 2.256(2) ?
Cd1 O5 . 2.281(3) ?
Cd1 O2 . 2.330(2) ?
Cd1 N2 . 2.366(3) ?
Cd1 N1 . 2.384(3) ?
Cd1 O1 . 2.489(2) ?
O1 C1 . 1.265(4) ?
O2 C1 . 1.253(4) ?
O3 C5 . 1.251(4) ?
O4 C5 . 1.255(4) ?
O5 H5A . 0.81(4) ?
O5 H5B . 0.75(4) ?
N1 C9 . 1.330(4) ?
N1 C20 . 1.357(4) ?
N2 C18 . 1.320(5) ?
N2 C19 . 1.354(4) ?
C1 C2 . 1.501(4) ?
C2 C3 . 1.382(5) ?
C2 C4 . 1.389(5) ?
C3 C4 2_856 1.382(5) ?
C3 H3 . 0.9300 ?
C4 C3 2_856 1.382(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.507(5) ?
C6 C7 . 1.374(5) ?
C6 C8 . 1.387(5) ?
C7 C8 2_765 1.385(5) ?
C7 H7 . 0.9300 ?
C8 C7 2_765 1.386(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.396(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.349(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.406(5) ?
C11 H11 . 0.9300 ?
C12 C20 . 1.411(5) ?
C12 C13 . 1.424(5) ?
C13 C14 . 1.336(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.430(5) ?
C14 H14 . 0.9300 ?
C15 C19 . 1.400(5) ?
C15 C16 . 1.410(6) ?
C16 C17 . 1.354(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.388(6) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.441(5) ?
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 H5A O1 2_756 0.81(4) 1.91(4) 2.697(4) 163(4)
O5 H5B O4 2_766 0.75(4) 2.07(4) 2.782(4) 159(4)
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 . . . . 80.9(2) ?
O5 Cd1 O1 C1 . . . . -73.5(2) ?
O2 Cd1 O1 C1 . . . . 1.20(19) ?
N2 Cd1 O1 C1 . . . . 173.3(2) ?
N1 Cd1 O1 C1 . . . . -161.0(2) ?
O3 Cd1 O2 C1 . . . . -107.5(2) ?
O5 Cd1 O2 C1 . . . . 101.7(2) ?
N2 Cd1 O2 C1 . . . . -12.6(3) ?
N1 Cd1 O2 C1 . . . . 158.6(2) ?
O1 Cd1 O2 C1 . . . . -1.2(2) ?
O5 Cd1 O3 C5 . . . . -20.9(3) ?
O2 Cd1 O3 C5 . . . . -90.5(2) ?
N2 Cd1 O3 C5 . . . . 133.0(2) ?
N1 Cd1 O3 C5 . . . . 62.9(2) ?
O1 Cd1 O3 C5 . . . . -143.6(2) ?
C1 Cd1 O3 C5 . . . . -116.4(2) ?
O3 Cd1 N1 C9 . . . . -91.3(3) ?
O5 Cd1 N1 C9 . . . . 57.9(3) ?
O2 Cd1 N1 C9 . . . . 1.8(4) ?
N2 Cd1 N1 C9 . . . . 175.4(3) ?
O1 Cd1 N1 C9 . . . . 148.2(3) ?
C1 Cd1 N1 C9 . . . . 84.5(7) ?
O3 Cd1 N1 C20 . . . . 85.8(2) ?
O5 Cd1 N1 C20 . . . . -125.0(2) ?
O2 Cd1 N1 C20 . . . . 178.9(2) ?
N2 Cd1 N1 C20 . . . . -7.5(2) ?
O1 Cd1 N1 C20 . . . . -34.7(3) ?
C1 Cd1 N1 C20 . . . . -98.4(6) ?
O3 Cd1 N2 C18 . . . . 90.0(3) ?
O5 Cd1 N2 C18 . . . . -104.2(3) ?
O2 Cd1 N2 C18 . . . . -2.9(4) ?
N1 Cd1 N2 C18 . . . . -178.7(4) ?
O1 Cd1 N2 C18 . . . . -12.2(3) ?
C1 Cd1 N2 C18 . . . . -8.9(4) ?
O3 Cd1 N2 C19 . . . . -82.7(3) ?
O5 Cd1 N2 C19 . . . . 83.1(3) ?
O2 Cd1 N2 C19 . . . . -175.6(2) ?
N1 Cd1 N2 C19 . . . . 8.6(2) ?
O1 Cd1 N2 C19 . . . . 175.1(3) ?
C1 Cd1 N2 C19 . . . . 178.4(2) ?
Cd1 O2 C1 O1 . . . . 2.3(4) ?
Cd1 O2 C1 C2 . . . . -177.3(3) ?
Cd1 O1 C1 O2 . . . . -2.1(3) ?
Cd1 O1 C1 C2 . . . . 177.5(3) ?
O3 Cd1 C1 O2 . . . . 74.0(2) ?
O5 Cd1 C1 O2 . . . . -75.3(2) ?
N2 Cd1 C1 O2 . . . . 170.8(2) ?
N1 Cd1 C1 O2 . . . . -101.9(6) ?
O1 Cd1 C1 O2 . . . . 177.8(3) ?
O3 Cd1 C1 O1 . . . . -103.9(2) ?
O5 Cd1 C1 O1 . . . . 106.8(2) ?
O2 Cd1 C1 O1 . . . . -177.8(3) ?
N2 Cd1 C1 O1 . . . . -7.1(2) ?
N1 Cd1 C1 O1 . . . . 80.3(6) ?
O2 C1 C2 C3 . . . . 21.6(5) ?
O1 C1 C2 C3 . . . . -158.0(4) ?
Cd1 C1 C2 C3 . . . . -7(3) ?
O2 C1 C2 C4 . . . . -158.3(4) ?
O1 C1 C2 C4 . . . . 22.1(5) ?
Cd1 C1 C2 C4 . . . . 173(3) ?
C4 C2 C3 C4 . . . 2_856 -0.6(6) ?
C1 C2 C3 C4 . . . 2_856 179.6(3) ?
C3 C2 C4 C3 . . . 2_856 0.6(6) ?
C1 C2 C4 C3 . . . 2_856 -179.6(3) ?
Cd1 O3 C5 O4 . . . . 10.6(4) ?
Cd1 O3 C5 C6 . . . . -166.9(2) ?
O3 C5 C6 C7 . . . . -22.1(5) ?
O4 C5 C6 C7 . . . . 160.3(3) ?
O3 C5 C6 C8 . . . . 154.9(4) ?
O4 C5 C6 C8 . . . . -22.7(5) ?
C8 C6 C7 C8 . . . 2_765 0.2(7) ?
C5 C6 C7 C8 . . . 2_765 177.3(4) ?
C7 C6 C8 C7 . . . 2_765 -0.2(7) ?
C5 C6 C8 C7 . . . 2_765 -177.2(3) ?
C20 N1 C9 C10 . . . . 0.2(6) ?
Cd1 N1 C9 C10 . . . . 177.2(3) ?
N1 C9 C10 C11 . . . . -1.3(7) ?
C9 C10 C11 C12 . . . . 0.9(7) ?
C10 C11 C12 C20 . . . . 0.6(6) ?
C10 C11 C12 C13 . . . . -179.7(4) ?
C11 C12 C13 C14 . . . . -178.6(4) ?
C20 C12 C13 C14 . . . . 1.0(6) ?
C12 C13 C14 C15 . . . . 2.0(7) ?
C13 C14 C15 C19 . . . . -2.7(7) ?
C13 C14 C15 C16 . . . . 175.1(5) ?
C19 C15 C16 C17 . . . . -0.4(7) ?
C14 C15 C16 C17 . . . . -178.3(5) ?
C15 C16 C17 C18 . . . . -0.6(9) ?
C19 N2 C18 C17 . . . . 0.1(7) ?
Cd1 N2 C18 C17 . . . . -172.5(4) ?
C16 C17 C18 N2 . . . . 0.8(9) ?
C18 N2 C19 C15 . . . . -1.2(6) ?
Cd1 N2 C19 C15 . . . . 172.1(3) ?
C18 N2 C19 C20 . . . . 177.8(4) ?
Cd1 N2 C19 C20 . . . . -9.0(4) ?
C16 C15 C19 N2 . . . . 1.3(6) ?
C14 C15 C19 N2 . . . . 179.2(4) ?
C16 C15 C19 C20 . . . . -177.6(4) ?
C14 C15 C19 C20 . . . . 0.3(6) ?
C9 N1 C20 C12 . . . . 1.5(5) ?
Cd1 N1 C20 C12 . . . . -175.9(3) ?
C9 N1 C20 C19 . . . . -176.7(3) ?
Cd1 N1 C20 C19 . . . . 6.0(4) ?
C11 C12 C20 N1 . . . . -1.9(5) ?
C13 C12 C20 N1 . . . . 178.5(3) ?
C11 C12 C20 C19 . . . . 176.3(3) ?
C13 C12 C20 C19 . . . . -3.4(5) ?
N2 C19 C20 N1 . . . . 1.9(5) ?
C15 C19 C20 N1 . . . . -179.1(3) ?
N2 C19 C20 C12 . . . . -176.3(3) ?
C15 C19 C20 C12 . . . . 2.7(5) ?
