#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/78/2227887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227887
loop_
_publ_author_name
'DeBurgomaster, Paul'
'Zubieta, Jon'
_publ_section_title
;
 A one-dimensional copper(II) phenylenediphosphonate:
 catena-poly[[(1,10-phenanthroline-κ²N,N')copper(II)]-μ₃-[m-phenylenediphosphonato-κ³O:O':O'']]
;
_journal_coeditor_code           PK2259
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1304
_journal_page_last               m1305
_journal_paper_doi               10.1107/S1600536810037359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C12 H8 N2) (C6 H6 O6 P2)]'
_chemical_formula_moiety         'C18 H14 Cu N2 O6 P2'
_chemical_formula_sum            'C18 H14 Cu N2 O6 P2'
_chemical_formula_weight         479.79
_chemical_name_systematic
;
catena-poly[[(1,10-phenanthroline-κ²N,N')copper(II)]-
μ₃-[m-phenylenediphosphonato-κ³O:O':O'']]
;
_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                99.688(2)
_cell_angle_beta                 106.542(2)
_cell_angle_gamma                98.184(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6142(10)
_cell_length_b                   9.0554(10)
_cell_length_c                   12.1094(13)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    98.0(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.33
_cell_volume                     874.30(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8704
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      1.81(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0332
_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)+(0.0425P)²+1.0147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4042
_reflns_number_total             4190
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            pk2259.cif
_cod_data_source_block           I
_cod_database_code               2227887
_cod_database_fobs_code          2227887
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
Cu Cu1 0.32660(3) 0.82971(3) 0.58802(2) 0.01190(8) Uani d . 1 . .
P P1 0.32369(6) 1.03977(6) 0.85348(4) 0.01186(11) Uani d . 1 . .
P P2 -0.33649(6) 1.05190(6) 0.64714(4) 0.01144(11) Uani d . 1 . .
O O1 0.31787(17) 1.03279(17) 0.72590(12) 0.0148(3) Uani d . 1 . .
O O2 0.33003(18) 0.88390(17) 0.88644(13) 0.0163(3) Uani d . 1 . .
H H2 0.3720 0.8969 0.9599 0.025 Uiso calc R 1 . .
O O3 0.46333(18) 1.16671(18) 0.94061(13) 0.0162(3) Uani d . 1 . .
O O4 -0.43602(17) 0.89210(17) 0.62759(13) 0.0138(3) Uani d . 1 . .
O O5 -0.44080(17) 1.17467(17) 0.67394(13) 0.0151(3) Uani d . 1 . .
H H5 -0.5181 1.1348 0.6956 0.023 Uiso calc R 1 . .
O O6 -0.26911(17) 1.08135(18) 0.54895(13) 0.0151(3) Uani d . 1 . .
N N1 0.0864(2) 0.7410(2) 0.55889(15) 0.0134(3) Uani d . 1 . .
N N2 0.3570(2) 0.6720(2) 0.68729(15) 0.0138(3) Uani d . 1 . .
C C1 0.1322(2) 1.0872(2) 0.86658(17) 0.0124(4) Uani d . 1 . .
C C2 -0.0105(2) 1.0504(2) 0.76856(17) 0.0130(4) Uani d . 1 . .
H H2A -0.0062 1.0002 0.6943 0.016 Uiso calc R 1 . .
C C3 -0.1596(2) 1.0864(2) 0.77792(17) 0.0122(4) Uani d . 1 . .
C C4 -0.1667(2) 1.1571(2) 0.88791(18) 0.0145(4) Uani d . 1 . .
H H4 -0.2678 1.1808 0.8953 0.017 Uiso calc R 1 . .
C C5 -0.0249(3) 1.1930(2) 0.98692(18) 0.0160(4) Uani d . 1 . .
H H5A -0.0298 1.2404 1.0617 0.019 Uiso calc R 1 . .
C C6 0.1235(2) 1.1592(2) 0.97584(18) 0.0143(4) Uani d . 1 . .
H H6 0.2198 1.1853 1.0431 0.017 Uiso calc R 1 . .
C C7 -0.0474(3) 0.7773(2) 0.49048(18) 0.0153(4) Uani d . 1 . .
H H7 -0.0340 0.8447 0.4401 0.018 Uiso calc R 1 . .
C C8 -0.2076(3) 0.7190(3) 0.49042(19) 0.0184(4) Uani d . 1 . .
H H8 -0.3007 0.7471 0.4408 0.022 Uiso calc R 1 . .
C C9 -0.2286(3) 0.6210(3) 0.56286(19) 0.0179(4) Uani d . 1 . .
H H9 -0.3364 0.5812 0.5636 0.021 Uiso calc R 1 . .
C C10 -0.0895(3) 0.5798(2) 0.63595(18) 0.0154(4) Uani d . 1 . .
C C11 0.0661(2) 0.6437(2) 0.62948(18) 0.0134(4) Uani d . 1 . .
C C12 -0.0956(3) 0.4795(3) 0.7153(2) 0.0187(4) Uani d . 1 . .
H H12 -0.1994 0.4363 0.7209 0.022 Uiso calc R 1 . .
C C13 0.0445(3) 0.4451(3) 0.78248(19) 0.0192(4) Uani d . 1 . .
H H13 0.0370 0.3798 0.8353 0.023 Uiso calc R 1 . .
C C14 0.2038(3) 0.5059(2) 0.77509(18) 0.0165(4) Uani d . 1 . .
C C15 0.2133(3) 0.6059(2) 0.69964(18) 0.0138(4) Uani d . 1 . .
C C16 0.3533(3) 0.4700(3) 0.83802(19) 0.0194(4) Uani d . 1 . .
H H16 0.3534 0.4010 0.8891 0.023 Uiso calc R 1 . .
C C17 0.4990(3) 0.5359(3) 0.82459(19) 0.0192(4) Uani d . 1 . .
H H17 0.6005 0.5120 0.8659 0.023 Uiso calc R 1 . .
C C18 0.4971(3) 0.6387(2) 0.74959(18) 0.0166(4) Uani d . 1 . .
H H18 0.5988 0.6860 0.7430 0.020 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O6 Cu1 O4 2_576 1_655 96.46(6) ?
O6 Cu1 N2 2_576 . 160.52(7) ?
O4 Cu1 N2 1_655 . 90.51(7) ?
O6 Cu1 N1 2_576 . 90.87(7) ?
O4 Cu1 N1 1_655 . 171.94(7) ?
N2 Cu1 N1 . . 81.49(7) ?
O6 Cu1 O1 2_576 . 98.12(6) ?
O4 Cu1 O1 1_655 . 91.46(6) ?
N2 Cu1 O1 . . 99.88(6) ?
N1 Cu1 O1 . . 90.82(6) ?
O1 P1 O2 . . 111.95(9) ?
O1 P1 O3 . . 112.39(9) ?
O2 P1 O3 . . 112.01(9) ?
O1 P1 C1 . . 107.19(9) ?
O2 P1 C1 . . 106.22(9) ?
O3 P1 C1 . . 106.62(9) ?
O6 P2 O4 . . 115.35(9) ?
O6 P2 O5 . . 110.16(8) ?
O4 P2 O5 . . 110.15(8) ?
O6 P2 C3 . . 106.07(9) ?
O4 P2 C3 . . 109.09(9) ?
O5 P2 C3 . . 105.48(9) ?
P1 O1 Cu1 . . 128.96(9) ?
P1 O2 H2 . . 109.5 ?
P2 O4 Cu1 . 1_455 127.78(9) ?
P2 O5 H5 . . 109.5 ?
P2 O6 Cu1 . 2_576 138.73(9) ?
C7 N1 C11 . . 118.57(18) ?
C7 N1 Cu1 . . 128.72(15) ?
C11 N1 Cu1 . . 112.34(13) ?
C18 N2 C15 . . 118.12(18) ?
C18 N2 Cu1 . . 128.83(15) ?
C15 N2 Cu1 . . 112.63(13) ?
C2 C1 C6 . . 118.83(18) ?
C2 C1 P1 . . 120.67(15) ?
C6 C1 P1 . . 120.50(15) ?
C1 C2 C3 . . 121.07(18) ?
C1 C2 H2A . . 119.5 ?
C3 C2 H2A . . 119.5 ?
C4 C3 C2 . . 119.43(18) ?
C4 C3 P2 . . 120.71(15) ?
C2 C3 P2 . . 119.75(15) ?
C5 C4 C3 . . 119.92(18) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C6 C5 C4 . . 120.02(19) ?
C6 C5 H5A . . 120.0 ?
C4 C5 H5A . . 120.0 ?
C5 C6 C1 . . 120.71(19) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
N1 C7 C8 . . 122.1(2) ?
N1 C7 H7 . . 118.9 ?
C8 C7 H7 . . 118.9 ?
C9 C8 C7 . . 119.4(2) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C8 C9 C10 . . 119.79(19) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C11 C10 C9 . . 116.6(2) ?
C11 C10 C12 . . 118.5(2) ?
C9 C10 C12 . . 124.91(19) ?
N1 C11 C10 . . 123.45(19) ?
N1 C11 C15 . . 116.48(18) ?
C10 C11 C15 . . 120.06(19) ?
C13 C12 C10 . . 121.23(19) ?
C13 C12 H12 . . 119.4 ?
C10 C12 H12 . . 119.4 ?
C12 C13 C14 . . 121.2(2) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C15 C14 C16 . . 117.0(2) ?
C15 C14 C13 . . 118.7(2) ?
C16 C14 C13 . . 124.3(2) ?
N2 C15 C14 . . 123.71(19) ?
N2 C15 C11 . . 115.95(18) ?
C14 C15 C11 . . 120.34(19) ?
C17 C16 C14 . . 119.2(2) ?
C17 C16 H16 . . 120.4 ?
C14 C16 H16 . . 120.4 ?
C16 C17 C18 . . 119.7(2) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
N2 C18 C17 . . 122.1(2) ?
N2 C18 H18 . . 118.9 ?
C17 C18 H18 . . 118.9 ?
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
Cu1 O6 2_576 1.9339(15) ?
Cu1 O4 1_655 1.9371(14) ?
Cu1 N2 . 2.0142(18) ?
Cu1 N1 . 2.0166(17) ?
Cu1 O1 . 2.2918(15) ?
P1 O1 . 1.5215(15) ?
P1 O2 . 1.5341(16) ?
P1 O3 . 1.5352(16) ?
P1 C1 . 1.805(2) ?
P2 O6 . 1.5092(15) ?
P2 O4 . 1.5169(15) ?
P2 O5 . 1.5741(15) ?
P2 C3 . 1.803(2) ?
O2 H2 . 0.8400 ?
O4 Cu1 1_455 1.9371(14) ?
O5 H5 . 0.8400 ?
O6 Cu1 2_576 1.9340(15) ?
N1 C7 . 1.333(3) ?
N1 C11 . 1.354(3) ?
N2 C18 . 1.333(3) ?
N2 C15 . 1.356(3) ?
C1 C2 . 1.396(3) ?
C1 C6 . 1.401(3) ?
C2 C3 . 1.400(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.399(3) ?
C4 C5 . 1.399(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.393(3) ?
C5 H5A . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.406(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.377(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.411(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.411(3) ?
C10 C12 . 1.435(3) ?
C11 C15 . 1.433(3) ?
C12 C13 . 1.360(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.437(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.400(3) ?
C14 C16 . 1.410(3) ?
C16 C17 . 1.376(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.404(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
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
O2 H2 O3 2_677 0.84 1.81 2.489(2) 136.4
O5 H5 O1 1_455 0.84 1.74 2.574(2) 172.8
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
O2 P1 O1 Cu1 . . . . -2.35(13) ?
O3 P1 O1 Cu1 . . . . 124.73(10) ?
C1 P1 O1 Cu1 . . . . -118.45(11) ?
O6 Cu1 O1 P1 2_576 . . . 169.38(10) ?
O4 Cu1 O1 P1 1_655 . . . -93.88(11) ?
N2 Cu1 O1 P1 . . . . -3.11(12) ?
N1 Cu1 O1 P1 . . . . 78.39(11) ?
O6 P2 O4 Cu1 . . . 1_455 -106.17(11) ?
O5 P2 O4 Cu1 . . . 1_455 19.28(13) ?
C3 P2 O4 Cu1 . . . 1_455 134.62(11) ?
O4 P2 O6 Cu1 . . . 2_576 97.16(15) ?
O5 P2 O6 Cu1 . . . 2_576 -28.29(17) ?
C3 P2 O6 Cu1 . . . 2_576 -141.97(14) ?
O6 Cu1 N1 C7 2_576 . . . -16.18(18) ?
N2 Cu1 N1 C7 . . . . -178.19(19) ?
O1 Cu1 N1 C7 . . . . 81.95(18) ?
O6 Cu1 N1 C11 2_576 . . . 171.00(14) ?
N2 Cu1 N1 C11 . . . . 9.00(14) ?
O1 Cu1 N1 C11 . . . . -90.87(14) ?
O6 Cu1 N2 C18 2_576 . . . 110.8(2) ?
O4 Cu1 N2 C18 1_655 . . . -0.45(18) ?
N1 Cu1 N2 C18 . . . . 178.63(19) ?
O1 Cu1 N2 C18 . . . . -92.02(18) ?
O6 Cu1 N2 C15 2_576 . . . -76.9(2) ?
O4 Cu1 N2 C15 1_655 . . . 171.83(14) ?
N1 Cu1 N2 C15 . . . . -9.08(14) ?
O1 Cu1 N2 C15 . . . . 80.27(14) ?
O1 P1 C1 C2 . . . . 26.20(19) ?
O2 P1 C1 C2 . . . . -93.64(17) ?
O3 P1 C1 C2 . . . . 146.75(16) ?
O1 P1 C1 C6 . . . . -154.87(16) ?
O2 P1 C1 C6 . . . . 85.30(18) ?
O3 P1 C1 C6 . . . . -34.31(19) ?
C6 C1 C2 C3 . . . . 0.9(3) ?
P1 C1 C2 C3 . . . . 179.87(16) ?
C1 C2 C3 C4 . . . . -1.5(3) ?
C1 C2 C3 P2 . . . . 174.77(16) ?
O6 P2 C3 C4 . . . . 141.91(17) ?
O4 P2 C3 C4 . . . . -93.26(18) ?
O5 P2 C3 C4 . . . . 25.05(19) ?
O6 P2 C3 C2 . . . . -34.34(19) ?
O4 P2 C3 C2 . . . . 90.49(17) ?
O5 P2 C3 C2 . . . . -151.21(16) ?
C2 C3 C4 C5 . . . . 0.9(3) ?
P2 C3 C4 C5 . . . . -175.41(16) ?
C3 C4 C5 C6 . . . . 0.4(3) ?
C4 C5 C6 C1 . . . . -1.0(3) ?
C2 C1 C6 C5 . . . . 0.4(3) ?
P1 C1 C6 C5 . . . . -178.59(16) ?
C11 N1 C7 C8 . . . . 0.7(3) ?
Cu1 N1 C7 C8 . . . . -171.75(16) ?
N1 C7 C8 C9 . . . . -0.1(3) ?
C7 C8 C9 C10 . . . . -0.2(3) ?
C8 C9 C10 C11 . . . . -0.1(3) ?
C8 C9 C10 C12 . . . . 179.7(2) ?
C7 N1 C11 C10 . . . . -1.0(3) ?
Cu1 N1 C11 C10 . . . . 172.65(16) ?
C7 N1 C11 C15 . . . . 178.83(18) ?
Cu1 N1 C11 C15 . . . . -7.6(2) ?
C9 C10 C11 N1 . . . . 0.7(3) ?
C12 C10 C11 N1 . . . . -179.16(19) ?
C9 C10 C11 C15 . . . . -179.11(18) ?
C12 C10 C11 C15 . . . . 1.0(3) ?
C11 C10 C12 C13 . . . . -0.4(3) ?
C9 C10 C12 C13 . . . . 179.7(2) ?
C10 C12 C13 C14 . . . . -1.1(3) ?
C12 C13 C14 C15 . . . . 2.0(3) ?
C12 C13 C14 C16 . . . . -177.0(2) ?
C18 N2 C15 C14 . . . . 0.7(3) ?
Cu1 N2 C15 C14 . . . . -172.44(16) ?
C18 N2 C15 C11 . . . . -179.11(18) ?
Cu1 N2 C15 C11 . . . . 7.7(2) ?
C16 C14 C15 N2 . . . . -2.1(3) ?
C13 C14 C15 N2 . . . . 178.79(19) ?
C16 C14 C15 C11 . . . . 177.76(19) ?
C13 C14 C15 C11 . . . . -1.4(3) ?
N1 C11 C15 N2 . . . . -0.1(3) ?
C10 C11 C15 N2 . . . . 179.72(18) ?
N1 C11 C15 C14 . . . . -179.95(18) ?
C10 C11 C15 C14 . . . . -0.1(3) ?
C15 C14 C16 C17 . . . . 1.3(3) ?
C13 C14 C16 C17 . . . . -179.6(2) ?
C14 C16 C17 C18 . . . . 0.6(3) ?
C15 N2 C18 C17 . . . . 1.3(3) ?
Cu1 N2 C18 C17 . . . . 173.27(16) ?
C16 C17 C18 N2 . . . . -2.0(3) ?
