#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217701.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_2217701
loop_
_publ_author_name
'Xing, Hui-Hui'
'Chen, Zi-Lu'
'Ng, Seik Weng'
_publ_section_title
;(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ²O⁵,O⁶)(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-κ²O⁴,O⁵)bis(1,10-phenanthroline-κ²N,N')erbium(III)
 dihydrate
;
_journal_coeditor_code           XU2400
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m418
_journal_page_last               m418
_journal_paper_doi               10.1107/S1600536808001487
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Er (C5 H2 N2 O4) (C5 H3 N2 O4) (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C34 H21 Er N8 O8, 2(H2 O)'
_chemical_formula_sum            'C34 H25 Er N8 O10'
_chemical_formula_weight         872.88
_chemical_name_systematic
;
(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-
κ²O⁵,O⁶)(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-
carboxylato-κ²O⁴,O⁵)bis(1,10-phenanthroline-
κ²N,N')erbium(III) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1602(7)
_cell_length_b                   14.4170(6)
_cell_length_c                   13.2433(5)
_cell_measurement_reflns_used    8216
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.3
_cell_volume                     3214.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'Atomic coordinates taken from published analogs (Sun & Jin, 2004)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13567
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.686
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+2.1981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                3495
_reflns_number_total             3680
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2400.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217701
_cod_database_fobs_code          2217701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Er Er1 0.5000 0.612675(9) 0.7500 0.02099(6) Uani d S 1
O O1 0.26939(16) 0.37986(14) 0.36337(19) 0.0436(6) Uani d . 1
O O2 0.40471(11) 0.56690(12) 0.61245(13) 0.0293(4) Uani d . 1
O O3 0.43054(11) 0.50209(13) 0.81183(13) 0.0312(4) Uani d . 1
O O4 0.34769(14) 0.39182(12) 0.84072(15) 0.0341(5) Uani d . 1
O O1W 0.1905(2) 0.3113(2) 0.1608(2) 0.0912(11) Uani d . 1
H H1W1 0.2254 0.3253 0.2146 0.137 Uiso d R 1
H H1W2 0.2024 0.2603 0.1354 0.137 Uiso d R 1
N N1 0.28276(16) 0.33178(16) 0.53134(18) 0.0367(5) Uani d . 1
H H1N 0.2588 0.2802 0.5137 0.055 Uiso calc PR 0.50
N N2 0.33356(13) 0.47408(15) 0.49382(16) 0.0276(5) Uani d . 1
H H2N 0.3385 0.5157 0.4489 0.041 Uiso calc R 1
N N3 0.53478(13) 0.69505(15) 0.59349(17) 0.0278(5) Uani d . 1
N N4 0.59394(13) 0.74961(15) 0.78945(17) 0.0289(5) Uani d . 1
C C1 0.29379(18) 0.39350(17) 0.4575(2) 0.0295(6) Uani d . 1
C C2 0.36564(14) 0.49369(17) 0.59430(18) 0.0229(5) Uani d . 1
C C3 0.35025(15) 0.42826(17) 0.66835(18) 0.0248(5) Uani d . 1
C C4 0.30868(18) 0.3506(2) 0.6303(2) 0.0342(6) Uani d . 1
H H4 0.2977 0.3074 0.6777 0.041 Uiso calc R 1
C C5 0.37729(15) 0.44133(17) 0.78069(18) 0.0247(5) Uani d . 1
C C6 0.50987(17) 0.6671(2) 0.4970(2) 0.0346(6) Uani d . 1
H H6 0.4906 0.6070 0.4856 0.042 Uiso calc R 1
C C7 0.5112(2) 0.7236(3) 0.4122(2) 0.0486(8) Uani d . 1
H H7 0.4946 0.7008 0.3459 0.058 Uiso calc R 1
C C8 0.5368(2) 0.8118(3) 0.4271(3) 0.0556(9) Uani d . 1
H H8 0.5352 0.8511 0.3710 0.067 Uiso calc R 1
C C9 0.5659(2) 0.8442(2) 0.5267(3) 0.0438(7) Uani d . 1
C C10 0.56432(16) 0.78248(18) 0.6084(2) 0.0307(6) Uani d . 1
C C11 0.5963(2) 0.9365(3) 0.5497(3) 0.0598(10) Uani d . 1
H H11 0.5950 0.9787 0.4963 0.072 Uiso calc R 1
C C12 0.6260(2) 0.9627(2) 0.6459(3) 0.0586(10) Uani d . 1
H H12 0.6457 1.0226 0.6582 0.070 Uiso calc R 1
C C13 0.6285(2) 0.9006(2) 0.7304(3) 0.0414(7) Uani d . 1
C C14 0.6628(2) 0.9230(2) 0.8322(3) 0.0501(9) Uani d . 1
H H14 0.6846 0.9816 0.8475 0.060 Uiso calc R 1
C C15 0.6646(2) 0.8603(2) 0.9083(3) 0.0464(8) Uani d . 1
H H15 0.6891 0.8743 0.9755 0.056 Uiso calc R 1
C C16 0.62887(17) 0.7737(2) 0.8840(2) 0.0365(6) Uani d . 1
H H16 0.6297 0.7310 0.9369 0.044 Uiso calc R 1
C C17 0.59569(16) 0.81116(18) 0.7125(2) 0.0289(5) Uani 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'
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'
Er Er -0.2586 4.9576 '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_3
_geom_angle
_geom_angle_publ_flag
O2 Er1 O2 2_656 146.60(10) yes
O2 Er1 O3 . 74.80(10) yes
O2 Er1 O3 2_656 81.60(10) yes
O2 Er1 N3 . 74.50(10) yes
O2 Er1 N3 2_656 122.30(10) yes
O2 Er1 N4 . 135.50(10) yes
O2 Er1 N4 2_656 74.60(10) yes
O3 Er1 O3 2_656 89.20(10) yes
O3 Er1 N3 . 148.40(10) yes
O3 Er1 N3 2_656 79.00(10) yes
O3 Er1 N4 . 147.20(10) yes
O3 Er1 N4 2_656 105.50(10) yes
N3 Er1 N3 2_656 124.70(10) yes
N3 Er1 N4 . 64.40(10) yes
N3 Er1 N4 2_656 73.20(10) yes
N4 Er1 N4 2_656 77.90(10) yes
C2 O2 Er1 . 131.99(15) ?
C5 O3 Er1 . 140.34(16) ?
H1W1 O1W H1W2 . 110.3 ?
C4 N1 C1 . 120.6(2) ?
C4 N1 H1N . 119.7 ?
C1 N1 H1N . 119.7 ?
C2 N2 C1 . 126.1(2) ?
C2 N2 H2N . 116.9 ?
C1 N2 H2N . 116.9 ?
C6 N3 C10 . 117.5(2) ?
C6 N3 Er1 . 123.81(18) ?
C10 N3 Er1 . 116.89(17) ?
C16 N4 C17 . 117.8(2) ?
C16 N4 Er1 . 123.46(19) ?
C17 N4 Er1 . 117.38(16) ?
O1 C1 N1 . 123.1(2) ?
O1 C1 N2 . 121.6(2) ?
N1 C1 N2 . 115.2(2) ?
O2 C2 N2 . 117.5(2) ?
O2 C2 C3 . 126.3(2) ?
N2 C2 C3 . 116.1(2) ?
C4 C3 C2 . 116.2(2) ?
C4 C3 C5 . 120.8(2) ?
C2 C3 C5 . 123.0(2) ?
N1 C4 C3 . 125.5(3) ?
N1 C4 H4 . 117.2 ?
C3 C4 H4 . 117.2 ?
O4 C5 O3 . 122.8(2) ?
O4 C5 C3 . 118.7(2) ?
O3 C5 C3 . 118.5(2) ?
N3 C6 C7 . 123.1(3) ?
N3 C6 H6 . 118.5 ?
C7 C6 H6 . 118.5 ?
C8 C7 C6 . 119.4(3) ?
C8 C7 H7 . 120.3 ?
C6 C7 H7 . 120.3 ?
C7 C8 C9 . 120.0(3) ?
C7 C8 H8 . 120.0 ?
C9 C8 H8 . 120.0 ?
C8 C9 C10 . 117.3(3) ?
C8 C9 C11 . 123.9(3) ?
C10 C9 C11 . 118.9(3) ?
N3 C10 C9 . 122.6(3) ?
N3 C10 C17 . 117.7(2) ?
C9 C10 C17 . 119.7(3) ?
C12 C11 C9 . 121.4(3) ?
C12 C11 H11 . 119.3 ?
C9 C11 H11 . 119.3 ?
C11 C12 C13 . 121.3(3) ?
C11 C12 H12 . 119.3 ?
C13 C12 H12 . 119.3 ?
C14 C13 C17 . 116.9(3) ?
C14 C13 C12 . 123.6(3) ?
C17 C13 C12 . 119.5(3) ?
C15 C14 C13 . 120.6(3) ?
C15 C14 H14 . 119.7 ?
C13 C14 H14 . 119.7 ?
C14 C15 C16 . 118.7(3) ?
C14 C15 H15 . 120.7 ?
C16 C15 H15 . 120.7 ?
N4 C16 C15 . 123.2(3) ?
N4 C16 H16 . 118.4 ?
C15 C16 H16 . 118.4 ?
N4 C17 C13 . 122.6(3) ?
N4 C17 C10 . 118.2(2) ?
C13 C17 C10 . 119.2(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
Er1 O2 . 2.297(2) yes
Er1 O2 2_656 2.297(2) ?
Er1 O3 . 2.238(2) yes
Er1 O3 2_656 2.238(2) ?
Er1 N3 . 2.558(2) yes
Er1 N3 2_656 2.558(2) ?
Er1 N4 . 2.538(2) yes
Er1 N4 2_656 2.538(2) ?
O1 C1 . 1.252(4) ?
O2 C2 . 1.248(3) ?
O3 C5 . 1.275(3) ?
O4 C5 . 1.247(3) ?
O1W H1W1 . 0.85 ?
O1W H1W2 . 0.85 ?
N1 C4 . 1.327(3) ?
N1 C1 . 1.362(4) ?
N1 H1N . 0.8600 ?
N2 C2 . 1.368(3) ?
N2 C1 . 1.385(3) ?
N2 H2N . 0.8600 ?
N3 C6 . 1.329(3) ?
N3 C10 . 1.359(3) ?
N4 C16 . 1.326(4) ?
N4 C17 . 1.356(3) ?
C2 C3 . 1.422(3) ?
C3 C4 . 1.371(4) ?
C3 C5 . 1.482(3) ?
C4 H4 . 0.9300 ?
C6 C7 . 1.391(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.346(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.398(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.405(4) ?
C9 C11 . 1.440(5) ?
C10 C17 . 1.441(4) ?
C11 C12 . 1.332(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.428(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.400(5) ?
C13 C17 . 1.409(4) ?
C14 C15 . 1.349(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.401(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 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
_geom_hbond_publ_flag
N1 H1n N1 7_556 0.86 1.82 2.675(5) 174 no
N2 H2n O4 6_565 0.86 1.99 2.846(3) 178 no
O1w H1w1 O1 . 0.85 2.12 2.933(4) 157 no
O1w H1w2 O4 7_556 0.85 2.40 3.000(4) 128 no
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
O3 Er1 O2 C2 . -23.0(2)
O3 Er1 O2 C2 2_656 68.4(2)
O2 Er1 O2 C2 2_656 23.4(2)
N4 Er1 O2 C2 . 172.0(2)
N4 Er1 O2 C2 2_656 -134.2(2)
N3 Er1 O2 C2 2_656 -89.1(2)
N3 Er1 O2 C2 . 149.3(2)
O3 Er1 O3 C5 2_656 -72.0(3)
O2 Er1 O3 C5 . 9.5(3)
O2 Er1 O3 C5 2_656 -146.7(3)
N4 Er1 O3 C5 . 169.9(2)
N4 Er1 O3 C5 2_656 78.3(3)
N3 Er1 O3 C5 2_656 137.6(3)
N3 Er1 O3 C5 . -4.7(3)
O3 Er1 N3 C6 . -6.7(3)
O3 Er1 N3 C6 2_656 63.3(2)
O2 Er1 N3 C6 . -20.9(2)
O2 Er1 N3 C6 2_656 127.3(2)
N4 Er1 N3 C6 . 176.5(2)
N4 Er1 N3 C6 2_656 -99.1(2)
N3 Er1 N3 C6 2_656 -139.7(2)
O3 Er1 N3 C10 . 157.69(17)
O3 Er1 N3 C10 2_656 -132.33(19)
O2 Er1 N3 C10 . 143.5(2)
O2 Er1 N3 C10 2_656 -68.3(2)
N4 Er1 N3 C10 . -19.07(17)
N4 Er1 N3 C10 2_656 65.31(19)
N3 Er1 N3 C10 2_656 24.68(17)
O3 Er1 N4 C16 . 8.6(3)
O3 Er1 N4 C16 2_656 -105.1(2)
O2 Er1 N4 C16 . 161.2(2)
O2 Er1 N4 C16 2_656 -36.1(2)
N4 Er1 N4 C16 2_656 108.5(2)
N3 Er1 N4 C16 2_656 41.9(2)
N3 Er1 N4 C16 . -174.5(2)
O3 Er1 N4 C17 . -157.77(17)
O3 Er1 N4 C17 2_656 88.48(19)
O2 Er1 N4 C17 . -5.2(2)
O2 Er1 N4 C17 2_656 157.4(2)
N4 Er1 N4 C17 2_656 -57.88(17)
N3 Er1 N4 C17 2_656 -124.5(2)
N3 Er1 N4 C17 . 19.09(18)
C4 N1 C1 O1 . -178.8(3)
C4 N1 C1 N2 . 0.5(4)
C2 N2 C1 O1 . -176.8(3)
C2 N2 C1 N1 . 3.9(4)
Er1 O2 C2 N2 . -158.37(17)
Er1 O2 C2 C3 . 22.3(4)
C1 N2 C2 O2 . 174.7(3)
C1 N2 C2 C3 . -5.9(4)
O2 C2 C3 C4 . -177.3(3)
N2 C2 C3 C4 . 3.4(4)
O2 C2 C3 C5 . 2.4(4)
N2 C2 C3 C5 . -176.9(2)
C1 N1 C4 C3 . -2.7(5)
C2 C3 C4 N1 . 0.6(5)
C5 C3 C4 N1 . -179.1(3)
Er1 O3 C5 O4 . -175.83(19)
Er1 O3 C5 C3 . 5.0(4)
C4 C3 C5 O4 . -15.3(4)
C2 C3 C5 O4 . 165.0(3)
C4 C3 C5 O3 . 163.9(3)
C2 C3 C5 O3 . -15.7(4)
C10 N3 C6 C7 . -1.4(4)
Er1 N3 C6 C7 . 162.9(2)
N3 C6 C7 C8 . -1.8(5)
C6 C7 C8 C9 . 3.6(6)
C7 C8 C9 C10 . -2.2(5)
C7 C8 C9 C11 . 178.5(4)
C6 N3 C10 C9 . 2.9(4)
Er1 N3 C10 C9 . -162.5(2)
C6 N3 C10 C17 . -176.4(2)
Er1 N3 C10 C17 . 18.2(3)
C8 C9 C10 N3 . -1.1(5)
C11 C9 C10 N3 . 178.3(3)
C8 C9 C10 C17 . 178.2(3)
C11 C9 C10 C17 . -2.4(5)
C8 C9 C11 C12 . -177.4(4)
C10 C9 C11 C12 . 3.2(6)
C9 C11 C12 C13 . -0.6(7)
C11 C12 C13 C14 . 176.5(4)
C11 C12 C13 C17 . -2.7(6)
C17 C13 C14 C15 . 0.7(5)
C12 C13 C14 C15 . -178.6(4)
C13 C14 C15 C16 . -2.3(5)
C17 N4 C16 C15 . 2.3(4)
Er1 N4 C16 C15 . -164.0(2)
C14 C15 C16 N4 . 0.8(5)
C16 N4 C17 C13 . -4.1(4)
Er1 N4 C17 C13 . 163.1(2)
C16 N4 C17 C10 . 174.5(2)
Er1 N4 C17 C10 . -18.3(3)
C14 C13 C17 N4 . 2.6(4)
C12 C13 C17 N4 . -178.1(3)
C14 C13 C17 C10 . -175.9(3)
C12 C13 C17 C10 . 3.4(4)
N3 C10 C17 N4 . -0.1(4)
C9 C10 C17 N4 . -179.4(3)
N3 C10 C17 C13 . 178.5(3)
C9 C10 C17 C13 . -0.8(4)
